1   758  DNA B-Form Dodecamer, d(CGCGAATTCGCG)
2     1  OH     0.000000    0.000000    0.000000  1244     2     9
3     2  CT     0.000000    0.000000    1.440000  1177     1     3    10    11
4     3  CT     1.427423    0.000000    1.962363  1180     2     4     6    12
5     4  OS     1.924453   -1.372676    1.980293  1182     3     5
6     5  CT     2.866758   -1.556753    0.934073  1183     4     7    13    17
7     6  CT     2.435730    0.816736    1.151710  1185     3     7     8    14
8     7  CT     2.832568   -0.159062    0.042099  1187     5     6    15    16
9     8  OS     3.554295    1.211441    1.932365  1190     6    29
10     9  HO    -0.918053    0.000000   -0.280677  1245     1
11    10  H1    -0.520597   -0.885828    1.803849  1178     2
12    11  H1    -0.520597    0.885828    1.803849  1179     2
13    12  H1     1.435560    0.337148    2.998879  1181     3
14    13  H2     3.838325   -1.808062    1.359516  1184     5
15    14  H1     1.936098    1.681209    0.714498  1186     6
16    15  HC     2.031585   -0.217259   -0.694882  1188     7
17    16  HC     3.838626    0.075227   -0.305832  1189     7
18    17  N*     2.474231   -2.760890    0.168322  1191     5    18    24
19    18  C      3.106328   -3.939973    0.463479  1192    17    19    20
20    19  O      3.972384   -3.949855    1.350862  1197    18
21    20  NC     2.754705   -5.074403   -0.239252  1193    18    21
22    21  CA     1.813313   -5.022536   -1.191455  1194    20    22    23
23    22  N2     1.512503   -6.134905   -1.835311  1198    21    25    26
24    23  CM     1.141416   -3.802434   -1.515190  1195    21    24    27
25    24  CM     1.502116   -2.695929   -0.811527  1196    17    23    28
26    25  H      1.983295   -6.987285   -1.607711  1199    22
27    26  H      0.813825   -6.125228   -2.550682  1200    22
28    27  HA     0.382682   -3.760631   -2.282638  1201    23
29    28  H4     1.021441   -1.751912   -1.021723  1202    24
30    29  P      4.945025    1.509927    1.199715  1242     8    30    31    32
31    30  O2     4.678174    1.880838   -0.207983  1243    29
32    31  O2     5.626338    2.624779    1.894925  1243    29
33    32  OS     5.703046    0.109294    1.353436  1146    29    33
34    33  CT     5.699764   -0.549445    2.633925  1147    32    34    40    41
35    34  CT     7.006450   -1.298253    2.839489  1150    33    35    37    42
36    35  OS     6.911920   -2.601814    2.188803  1152    34    36
37    36  CT     7.703952   -2.609688    1.010234  1153    35    38    43    47
38    37  CT     8.259344   -0.622459    2.278722  1155    34    38    39    44
39    38  CT     8.234572   -1.051237    0.810241  1157    36    37    45    46
40    39  OS     9.440568   -1.057682    2.935755  1160    37    62
41    40  H1     4.867074   -1.251311    2.679895  1148    33
42    41  H1     5.576799    0.191424    3.423920  1149    33
43    42  H1     7.146603   -1.500768    3.901301  1151    34
44    43  H2     8.492507   -3.355987    1.106768  1154    36
45    44  H1     8.148859    0.459983    2.343619  1156    37
46    45  HC     7.479038   -0.475395    0.275756  1158    38
47    46  HC     9.251023   -1.060627    0.416745  1159    38
48    47  N*     6.863668   -3.099766   -0.105179  1161    36    48    57
49    48  CK     5.958525   -2.393568   -0.870946  1165    47    49    58
50    49  NB     5.364184   -3.111959   -1.791149  1164    48    50
51    50  CB     5.910257   -4.379525   -1.626284  1163    49    51    57
52    51  C      5.660891   -5.566722   -2.325126  1169    50    52    53
53    52  O      4.887509   -5.762002   -3.261420  1174    51
54    53  NA     6.434869   -6.623085   -1.830095  1168    51    54    59
55    54  CA     7.334687   -6.529696   -0.787978  1167    53    55    56
56    55  N2     7.979711   -7.658417   -0.463119  1171    54    60    61
57    56  NC     7.570044   -5.400751   -0.125416  1166    54    57
58    57  CB     6.826000   -4.362990   -0.593445  1162    47    50    56
59    58  H5     5.758042   -1.342470   -0.724663  1175    48
60    59  H      6.327090   -7.516412   -2.266387  1170    53
61    60  H      7.795808   -8.502211   -0.967293  1172    55
62    61  H      8.644974   -7.656952    0.283489  1173    55
63    62  P     10.836068   -0.976199    2.157335  1242    39    63    64    65
64    63  O2    10.743362    0.065127    1.109744  1243    62
65    64  O2    11.905346   -0.629708    3.120138  1243    62
66    65  OS    10.969163   -2.457866    1.568312  1176    62    66
67    66  CT    10.699346   -3.578902    2.430911  1177    65    67    73    74
68    67  CT    11.596158   -4.749449    2.062201  1180    66    68    70    75
69    68  OS    10.988823   -5.479569    0.953296  1182    67    69
70    69  CT    11.714055   -5.229735   -0.241703  1183    68    71    76    80
71    70  CT    13.016124   -4.390105    1.620081  1185    67    71    72    77
72    71  CT    12.825006   -4.058661    0.138690  1187    69    70    78    79
73    72  OS    13.922573   -5.467001    1.807282  1190    70    92
74    73  H1     9.655123   -3.874069    2.328083  1178    66
75    74  H1    10.881671   -3.293049    3.466838  1179    66
76    75  H1    11.641026   -5.450160    2.895922  1181    67
77    76  H2    12.137382   -6.163295   -0.612323  1184    69
78    77  H1    13.348369   -3.498850    2.152414  1186    70
79    78  HC    12.364647   -3.075361    0.042296  1188    71
80    79  HC    13.753465   -4.249357   -0.399547  1189    71
81    80  N*    10.750362   -4.818438   -1.286945  1191    69    81    87
82    81  C     10.319230   -5.773169   -2.169845  1192    80    82    83
83    82  O     10.749622   -6.930708   -2.058188  1197    81
84    83  NC     9.420493   -5.409963   -3.152063  1193    81    84
85    84  CA     8.978816   -4.147877   -3.239590  1194    83    85    86
86    85  N2     8.119729   -3.850463   -4.196624  1198    84    88    89
87    86  CM     9.415966   -3.136146   -2.328437  1195    84    87    90
88    87  CM    10.301522   -3.514095   -1.367944  1196    80    86    91
89    88  H      7.815033   -4.559136   -4.832975  1199    85
90    89  H      7.773601   -2.916475   -4.285299  1200    85
91    90  HA     9.059988   -2.118943   -2.398981  1201    86
92    91  H4    10.659511   -2.783629   -0.657547  1202    87
93    92  P     15.235618   -5.542998    0.896164  1242    72    93    94    95
94    93  O2    15.570218   -4.182661    0.418748  1243    92
95    94  O2    16.351953   -6.083205    1.703860  1243    92
96    95  OS    14.765354   -6.527669   -0.273997  1146    92    96
97    96  CT    14.067082   -7.738806    0.071205  1147    95    97   103   104
98    97  CT    14.420707   -8.843687   -0.910928  1150    96    98   100   105
99    98  OS    13.574278   -8.714049   -2.093448  1152    97    99
100    99  CT    14.341579   -8.222976   -3.182712  1153    98   101   106   110
101   100  CT    15.866712   -8.855992   -1.410746  1155    97   101   102   107
102   101  CT    15.827754   -7.840146   -2.554178  1157    99   100   108   109
103   102  OS    16.265416  -10.142358   -1.860965  1160   100   125
104   103  H1    12.992302   -7.559156    0.045232  1148    96
105   104  H1    14.346288   -8.045039    1.079354  1149    96
106   105  H1    14.179213   -9.811724   -0.471969  1151    97
107   106  H2    14.356315   -8.964876   -3.981128  1154    99
108   107  H1    16.526954   -8.492398   -0.623358  1156   100
109   108  HC    15.800078   -6.830875   -2.143439  1158   101
110   109  HC    16.603289   -8.080845   -3.281302  1159   101
111   110  N*    13.625743   -7.065673   -3.764628  1161    99   111   120
112   111  CK    13.627399   -5.753535   -3.337204  1165   110   112   121
113   112  NB    12.888303   -4.954695   -4.066377  1164   111   113
114   113  CB    12.360382   -5.790977   -5.043122  1163   112   114   120
115   114  C     11.495640   -5.502827   -6.105757  1169   113   115   116
116   115  O     10.996956   -4.424090   -6.422837  1174   114
117   116  NA    11.210888   -6.648841   -6.857798  1168   114   117   122
118   117  CA    11.707310   -7.911039   -6.603195  1167   116   118   119
119   118  N2    11.314487   -8.879295   -7.442105  1171   117   123   124
120   119  NC    12.528758   -8.182553   -5.593045  1166   117   120
121   120  CB    12.816431   -7.079679   -4.851079  1162   110   113   119
122   121  H5    14.187977   -5.415416   -2.478235  1175   111
123   122  H     10.599067   -6.544480   -7.641880  1170   116
124   123  H     10.696632   -8.665105   -8.198661  1172   118
125   124  H     11.639190   -9.816064   -7.311600  1173   118
126   125  P     17.440127  -10.256443   -2.941261  1242   102   126   127   128
127   126  O2    18.292743   -9.049778   -2.855202  1243   125
128   127  O2    18.244722  -11.464577   -2.652404  1243   125
129   128  OS    16.617457  -10.355034   -4.310017  1117   125   129
130   129  CT    15.491697  -11.249819   -4.385016  1118   128   130   136   137
131   130  CT    15.375330  -11.826596   -5.786511  1121   129   131   133   138
132   131  OS    14.654418  -10.877744   -6.630055  1123   130   132
133   132  CT    15.556665  -10.253617   -7.531618  1124   131   134   139   143
134   133  CT    16.696443  -12.124457   -6.498437  1126   130   134   135   140
135   134  CT    17.070302  -10.760223   -7.081528  1128   132   133   141   142
136   135  OS    16.547466  -13.108453   -7.511333  1131   133   157
137   136  H1    14.578956  -10.707750   -4.137701  1119   129
138   137  H1    15.622545  -12.060111   -3.667795  1120   129
139   138  H1    14.765266  -12.729457   -5.758905  1122   130
140   139  H2    15.274782  -10.497798   -8.555833  1125   132
141   140  H1    17.445252  -12.424389   -5.765343  1127   133
142   141  HC    17.448321  -10.116341   -6.287413  1129   134
143   142  HC    17.686120  -10.900613   -7.969874  1130   134
144   143  N*    15.365721   -8.789289   -7.433199  1132   132   144   152
145   144  CK    15.888092   -7.923201   -6.509122  1136   143   145   153
146   145  NB    15.532846   -6.685865   -6.690229  1135   144   146
147   146  CB    14.716350   -6.731501   -7.814219  1134   145   147   152
148   147  CA    14.022076   -5.739905   -8.517582  1140   146   148   149
149   148  N2    14.038154   -4.443698   -8.178188  1142   147   154   155
150   149  NC    13.303328   -6.128322   -9.592308  1139   147   150
151   150  CQ    13.291567   -7.416295   -9.923802  1138   149   151   156
152   151  NC    13.900702   -8.432943   -9.342612  1137   150   152
153   152  CB    14.611992   -8.020057   -8.272056  1133   143   146   151
154   153  H5    16.535337   -8.239245   -5.704392  1145   144
155   154  H     13.522252   -3.778934   -8.718497  1143   148
156   155  H     14.566055   -4.141144   -7.384601  1144   148
157   156  H5    12.699480   -7.665831  -10.791883  1141   150
158   157  P     17.580556  -13.126752   -8.732967  1242   135   158   159   160
159   158  O2    18.844958  -12.488020   -8.304355  1243   157
160   159  O2    17.833131  -14.530114   -9.129429  1243   157
161   160  OS    16.790408  -12.287048   -9.842275  1117   157   161
162   161  CT    15.400651  -12.579301  -10.080527  1118   160   162   168   169
163   162  CT    15.066169  -12.366306  -11.547890  1121   161   163   165   170
164   163  OS    14.787664  -10.950233  -11.768739  1123   162   164
165   164  CT    15.866429  -10.351819  -12.471994  1124   163   166   171   175
166   165  CT    16.158939  -12.755068  -12.545696  1126   162   166   167   172
167   166  CT    17.049327  -11.510910  -12.559091  1128   164   165   173   174
168   167  OS    15.630559  -13.039809  -13.832606  1131   165   189
169   168  H1    14.780940  -11.924993   -9.467387  1119   161
170   169  H1    15.194303  -13.613991   -9.806779  1120   161
171   170  H1    14.145448  -12.896269  -11.791842  1122   162
172   171  H2    15.512669   -9.981448  -13.434168  1125   164
173   172  H1    16.723212  -13.602135  -12.155601  1127   165
174   173  HC    17.651815  -11.484865  -11.651109  1129   166
175   174  HC    17.559356  -11.438814  -13.519701  1130   166
176   175  N*    16.277860   -9.136175  -11.734881  1132   164   176   184
177   176  CK    17.101330   -9.040190  -10.644201  1136   175   177   185
178   177  NB    17.271924   -7.822838  -10.221174  1135   176   178
179   178  CB    16.508090   -7.054187  -11.091710  1134   177   179   184
180   179  CA    16.270797   -5.676947  -11.174788  1140   178   180   181
181   180  N2    16.804014   -4.782392  -10.331550  1142   179   186   187
182   181  NC    15.459094   -5.244887  -12.163202  1139   179   182
183   182  CQ    14.933113   -6.137893  -12.996740  1138   181   183   188
184   183  NC    15.082640   -7.449234  -13.017379  1137   182   184
185   184  CB    15.897322   -7.856797  -12.021043  1133   175   178   183
186   185  H5    17.565927   -9.896872  -10.178749  1145   176
187   186  H     16.598854   -3.809607  -10.439248  1143   180
188   187  H     17.407098   -5.087598   -9.594570  1144   180
189   188  H5    14.292628   -5.732508  -13.766052  1141   182
190   189  P     16.572582  -12.864865  -15.114006  1242   167   190   191   192
191   190  O2    17.985990  -12.992411  -14.693994  1243   189
192   191  O2    16.242723  -13.916533  -16.101725  1243   189
193   192  OS    16.187523  -11.391371  -15.604459  1203   189   193
194   193  CT    14.797624  -11.023979  -15.686950  1204   192   194   200   201
195   194  CT    14.579825  -10.059801  -16.841646  1207   193   195   197   202
196   195  OS    14.892426   -8.706127  -16.392817  1209   194   196
197   196  CT    16.122172   -8.282417  -16.962550  1210   195   198   203   207
198   197  CT    15.427613  -10.310250  -18.090418  1212   194   198   199   204
199   198  CT    16.741871   -9.608981  -17.741349  1214   196   197   205   206
200   199  OS    14.832352   -9.764692  -19.258506  1217   197   221
201   200  H1    14.490531  -10.550285  -14.754530  1205   193
202   201  H1    14.193438  -11.918096  -15.840623  1206   193
203   202  H1    13.524468  -10.050911  -17.114119  1208   194
204   203  H2    15.948603   -7.414298  -17.598429  1211   196
205   204  H1    15.604405  -11.380052  -18.201629  1213   197
206   205  HC    17.302265  -10.218332  -17.032301  1215   198
207   206  HC    17.240257   -9.293004  -18.657794  1216   198
208   207  N*    16.984451   -7.776621  -15.871200  1218   196   208   215
209   208  C     17.013335   -6.420907  -15.675991  1219   207   209   210
210   209  O     16.367956   -5.639676  -16.355376  1224   208
211   210  NA    17.828235   -5.987843  -14.649934  1220   208   211   216
212   211  C     18.597335   -6.782131  -13.824107  1221   210   212   213
213   212  O     19.287311   -6.278519  -12.939116  1226   211
214   213  CM    18.500782   -8.190857  -14.106541  1222   211   214   215
215   214  CT    19.306577   -9.125129  -13.253411  1227   213   217   218   219
216   215  CM    17.717521   -8.640034  -15.096663  1223   207   213   220
217   216  H     17.865038   -5.001559  -14.489031  1225   210
218   217  HC    19.867037   -8.551691  -12.515065  1228   214
219   218  HC    19.999377   -9.685242  -13.881426  1228   214
220   219  HC    18.638917   -9.820027  -12.744054  1228   214
221   220  H4    17.662029   -9.701354  -15.288812  1229   215
222   221  P     15.768484   -9.372515  -20.495378  1242   199   222   223   224
223   222  O2    17.011468  -10.173362  -20.431849  1243   221
224   223  O2    15.047205   -9.659273  -21.755507  1243   221
225   224  OS    16.007072   -7.810688  -20.242844  1203   221   225
226   225  CT    14.880941   -6.977323  -19.909779  1204   224   226   232   233
227   226  CT    15.070264   -5.586133  -20.492142  1207   225   227   229   234
228   227  OS    15.897942   -4.800754  -19.581247  1209   226   228
229   228  CT    17.195734   -4.634323  -20.133006  1210   227   230   235   239
230   229  CT    15.749567   -5.521638  -21.861553  1212   226   230   231   236
231   230  CT    17.233889   -5.579678  -21.495054  1214   228   229   237   238
232   231  OS    15.425371   -4.330400  -22.563157  1217   229   253
233   232  H1    14.787203   -6.908428  -18.826005  1205   225
234   233  H1    13.969523   -7.419337  -20.312322  1206   225
235   234  H1    14.107474   -5.077294  -20.539257  1208   226
236   235  H2    17.385919   -3.574493  -20.302387  1211   228
237   236  H1    15.483244   -6.405096  -22.441790  1213   229
238   237  HC    17.501628   -6.600421  -21.222107  1215   230
239   238  HC    17.819204   -5.081144  -22.267693  1216   230
240   239  N*    18.185932   -5.029668  -19.106550  1218   228   240   247
241   240  C     18.755049   -4.025270  -18.368859  1219   239   241   242
242   241  O     18.478229   -2.847773  -18.527829  1224   240
243   242  NA    19.672848   -4.433051  -17.422413  1220   240   243   248
244   243  C     20.057463   -5.732364  -17.161149  1221   242   244   245
245   244  O     20.889382   -5.973543  -16.287856  1226   243
246   245  CM    19.405305   -6.715861  -17.986392  1222   243   246   247
247   246  CT    19.767403   -8.154764  -17.766293  1227   245   249   250   251
248   247  CM    18.509959   -6.348939  -18.913389  1223   239   245   252
249   248  H     20.101306   -3.716630  -16.871810  1225   242
250   249  HC    20.508959   -8.225737  -16.970582  1228   246
251   250  HC    20.179231   -8.571053  -18.685641  1228   246
252   251  HC    18.876121   -8.715183  -17.484073  1228   246
253   252  H4    18.034389   -7.105496  -19.519899  1229   247
254   253  P     16.443029   -3.779586  -23.668135  1242   231   254   255   256
255   254  O2    17.260949   -4.904782  -24.173445  1243   253
256   255  O2    15.670153   -3.179022  -24.778265  1243   253
257   256  OS    17.286725   -2.708467  -22.830950  1176   253   257
258   257  CT    16.587993   -1.779952  -21.980518  1177   256   258   264   265
259   258  CT    17.320097   -0.448263  -21.948471  1180   257   259   261   266
260   259  OS    18.391004   -0.521023  -20.958791  1182   258   260
261   260  CT    19.648036   -0.596632  -21.614956  1183   259   262   267   271
262   261  CT    17.971468   -0.011929  -23.262331  1185   258   262   263   268
263   262  CT    19.307392   -0.757023  -23.230061  1187   260   261   269   270
264   263  OS    18.153231    1.394898  -23.327135  1190   261   283
265   264  H1    16.527234   -2.186148  -20.970858  1178   257
266   265  H1    15.576753   -1.630215  -22.358767  1179   257
267   266  H1    16.641889    0.331550  -21.602024  1181   258
268   267  H2    20.247246    0.275987  -21.354988  1184   260
269   268  H1    17.374859   -0.370807  -24.101000  1186   261
270   269  HC    19.143178   -1.808751  -23.464588  1188   262
271   270  HC    20.045161   -0.206660  -23.813925  1189   262
272   271  N*    20.394591   -1.741818  -21.047855  1191   260   272   278
273   272  C     21.320375   -1.480936  -20.072270  1192   271   273   274
274   273  O     21.493063   -0.308237  -19.708189  1197   272
275   274  NC    22.027195   -2.535104  -19.530481  1193   272   275
276   275  CA    21.811419   -3.788932  -19.951144  1194   274   276   277
277   276  N2    22.512920   -4.762799  -19.401708  1198   275   279   280
278   277  CM    20.850015   -4.083108  -20.968032  1195   275   278   281
279   278  CM    20.163992   -3.030775  -21.489153  1196   271   277   282
280   279  H     23.184837   -4.555384  -18.690718  1199   276
281   280  H     22.372442   -5.707991  -19.696458  1200   276
282   281  HA    20.676106   -5.093656  -21.307074  1201   277
283   282  H4    19.427642   -3.205100  -22.259738  1202   278
284   283  P     19.308835    1.985442  -24.262997  1242   263   284   285   286
285   284  O2    19.608655    1.008158  -25.333243  1243   283
286   285  O2    18.843803    3.258401  -24.857743  1243   283
287   286  OS    20.509054    2.173370  -23.221768  1146   283   287
288   287  CT    20.238864    2.790036  -21.948850  1147   286   288   294   295
289   288  CT    21.443055    3.598334  -21.493901  1150   287   289   291   296
290   289  OS    22.392870    2.703838  -20.838669  1152   288   290
291   290  CT    23.515833    2.493445  -21.681929  1153   289   292   297   301
292   291  CT    22.217663    4.322037  -22.597139  1155   288   292   293   298
293   292  CT    23.143147    3.223345  -23.123692  1157   290   291   299   300
294   293  OS    22.947926    5.432399  -22.096926  1160   291   316
295   294  H1    20.018170    2.019079  -21.210596  1148   287
296   295  H1    19.373161    3.446203  -22.038877  1149   287
297   296  H1    21.133248    4.317127  -20.735313  1151   288
298   297  H2    24.413837    2.871105  -21.192990  1154   290
299   298  H1    21.529166    4.626540  -23.385396  1156   291
300   299  HC    22.571899    2.532819  -23.744134  1158   292
301   300  HC    24.040934    3.675106  -23.545581  1159   292
302   301  N*    23.739811    1.034791  -21.794005  1161   290   302   311
303   302  CK    23.107555    0.131766  -22.624185  1165   301   303   312
304   303  NB    23.529112   -1.101245  -22.489745  1164   302   304
305   304  CB    24.506193   -1.012097  -21.505131  1163   303   305   311
306   305  C     25.310039   -2.009045  -20.939510  1169   304   306   307
307   306  O     25.335139   -3.213069  -21.189703  1174   305
308   307  NA    26.170962   -1.481888  -19.969502  1168   305   308   313
309   308  CA    26.236476   -0.153480  -19.601479  1167   307   309   310
310   309  N2    27.129754    0.151367  -18.650309  1171   308   314   315
311   310  NC    25.471813    0.792032  -20.140178  1166   308   311
312   311  CB    24.628435    0.297312  -21.085464  1162   301   304   310
313   312  H5    22.334243    0.416187  -23.322392  1175   302
314   313  H     26.787511   -2.118648  -19.506464  1170   307
315   314  H     27.700107   -0.566677  -18.251422  1172   309
316   315  H     27.226025    1.096907  -18.339368  1173   309
317   316  P     24.245453    5.928661  -22.890743  1242   293   317   318   319
318   317  O2    24.131103    5.515319  -24.307244  1243   316
319   318  O2    24.330669    7.403457  -22.800659  1243   316
320   319  OS    25.418064    5.176685  -22.103651  1176   316   320
321   320  CT    25.414637    5.193063  -20.663748  1177   319   321   327   328
322   321  CT    26.840744    5.213059  -20.138183  1180   320   322   324   329
323   322  OS    27.351184    3.845636  -20.103482  1182   321   323
324   323  CT    28.297739    3.658958  -21.145396  1183   322   325   330   334
325   324  CT    27.842909    6.030410  -20.955802  1185   321   325   326   331
326   325  CT    28.251950    5.046009  -22.053318  1187   323   324   332   333
327   326  OS    28.955682    6.444963  -20.177161  1190   324   346
328   327  H1    24.901899    4.306347  -20.291009  1178   320
329   328  H1    24.884502    6.077804  -20.311200  1179   320
330   329  H1    26.843102    5.562038  -19.105561  1181   321
331   330  H2    29.270712    3.422083  -20.714914  1184   323
332   331  H1    27.335854    6.884893  -21.403970  1186   324
333   332  HC    27.453333    4.971550  -22.791402  1188   325
334   333  HC    29.256484    5.286220  -22.401612  1189   325
335   334  N*    27.918879    2.442383  -21.898263  1191   323   335   341
336   335  C     28.561819    1.273014  -21.588255  1192   334   336   337
337   336  O     29.425816    1.281754  -20.698855  1197   335
338   337  NC    28.223027    0.127258  -22.278807  1193   335   338
339   338  CA    27.283440    0.159019  -23.233673  1194   337   339   340
340   339  N2    26.995101   -0.963508  -23.865490  1198   338   342   343
341   340  CM    26.600367    1.368686  -23.572815  1195   338   341   344
342   341  CM    26.948509    2.486620  -22.880991  1196   334   340   345
343   342  H     27.473698   -1.808568  -23.627122  1199   339
344   343  H     26.298066   -0.968848  -24.582507  1200   339
345   344  HA    25.843088    1.394284  -24.342408  1201   340
346   345  H4    26.459088    3.423407  -23.103022  1202   341
347   346  P     30.345154    6.748775  -20.910008  1242   326   347   348   349
348   347  O2    30.078026    7.101006  -22.322444  1243   346
349   348  O2    31.013830    7.878117  -20.226005  1243   346
350   349  OS    31.116525    5.357513  -20.738616  1146   346   350
351   350  CT    31.116663    4.713380  -19.450713  1147   349   351   357   358
352   351  CT    32.430147    3.979860  -19.233665  1150   350   352   354   359
353   352  OS    32.349970    2.668115  -19.869666  1152   351   353
354   353  CT    33.144844    2.654636  -21.046268  1153   352   355   360   365
355   354  CT    33.677675    4.661536  -19.799254  1155   351   355   356   361
356   355  CT    33.660610    4.215861  -21.262805  1157   353   354   362   363
357   356  OH    34.861548    4.245466  -19.134626  1249   354   364
358   357  H1    30.290799    4.003917  -19.398637  1148   350
359   358  H1    30.984549    5.461940  -18.669494  1149   350
360   359  H1    32.569754    3.790826  -18.169299  1151   351
361   360  H2    33.940458    1.917283  -20.939448  1154   353
362   361  H1    33.556412    5.743506  -19.746948  1156   354
363   362  HC    32.900732    4.778119  -21.805531  1158   355
364   363  HC    34.678038    4.212004  -21.653863  1159   355
365   364  HO    35.670932    4.648490  -19.457225  1250   356
366   365  N*    32.312070    2.143653  -22.157927  1161   353   366   375
367   366  CK    31.401862    2.832150  -22.933744  1165   365   367   376
368   367  NB    30.816796    2.097522  -23.847045  1164   366   368
369   368  CB    31.374896    0.837351  -23.666507  1163   367   369   375
370   369  C     31.138864   -0.360116  -24.352337  1169   368   370   371
371   370  O     30.369668   -0.573637  -25.288097  1174   369
372   371  NA    31.921997   -1.403108  -23.843545  1168   369   372   377
373   372  CA    32.818372   -1.289017  -22.800522  1167   371   373   374
374   373  N2    33.473673   -2.407564  -22.461357  1171   372   378   379
375   374  NC    33.041054   -0.150346  -22.150337  1166   372   375
376   375  CB    32.287971    0.874648  -22.631849  1162   365   368   374
377   376  H5    31.190720    3.882819  -22.799904  1175   366
378   377  H     31.824034   -2.302357  -24.269871  1170   371
379   378  H     33.299265   -3.258808  -22.956299  1172   373
380   379  H     34.137111   -2.391058  -21.713308  1173   373
381   380  OH    32.889210   -8.975283  -26.916255  1244   381   388
382   381  CT    34.302813   -8.858359  -26.667950  1177   380   382   389   390
383   382  CT    34.561437   -8.718900  -25.176620  1180   381   383   385   391
384   383  OS    34.397217   -7.318696  -24.797067  1182   382   384
385   384  CT    33.189876   -7.156541  -24.067386  1183   383   386   392   396
386   385  CT    33.641634   -9.528316  -24.260264  1185   382   386   387   393
387   386  CT    32.415363   -8.621122  -24.141268  1187   384   385   394   395
388   387  OS    34.235644   -9.781367  -22.995544  1190   385   408
389   388  HO    32.777145   -9.060487  -27.865877  1245   380
390   389  H1    34.692466   -7.983361  -27.188190  1178   381
391   390  H1    34.812913   -9.745055  -27.044337  1179   381
392   391  H1    35.600425   -8.969437  -24.962526  1181   382
393   392  H2    33.417439   -6.806048  -23.060674  1184   384
394   393  H1    33.360172  -10.457396  -24.755935  1186   385
395   394  HC    31.830557   -8.677549  -25.059374  1188   386
396   395  HC    31.910603   -8.813948  -23.194623  1189   386
397   396  N*    32.426190   -6.048038  -24.682532  1191   384   397   403
398   397  C     32.523226   -4.808646  -24.106866  1192   396   398   399
399   398  O     33.239462   -4.667888  -23.104472  1197   397
400   399  NC    31.818861   -3.761561  -24.665331  1193   397   400
401   400  CA    31.055261   -3.954453  -25.749447  1194   399   401   402
402   401  N2    30.401144   -2.921070  -26.246086  1198   400   404   405
403   402  CM    30.940047   -5.239660  -26.365781  1195   400   403   406
404   403  CM    31.641812   -6.258285  -25.800512  1196   396   402   407
405   404  H     30.482795   -2.022995  -25.813889  1199   401
406   405  H     29.823950   -3.036279  -27.054526  1200   401
407   406  HA    30.324608   -5.395126  -27.239546  1201   402
408   407  H4    31.585236   -7.246740  -26.231969  1202   403
409   408  P     33.289088  -10.043114  -21.732405  1242   387   409   410   411
410   409  O2    31.979925  -10.544383  -22.206983  1243   408
411   410  O2    33.926034  -11.048929  -20.853181  1243   408
412   411  OS    33.209796   -8.586341  -21.075500  1146   408   412
413   412  CT    34.422611   -7.827557  -20.911410  1147   411   413   419   420
414   413  CT    34.340833   -6.977433  -19.654032  1150   412   414   416   421
415   414  OS    33.630283   -5.740463  -19.964875  1152   413   415
416   415  CT    32.331757   -5.774483  -19.391227  1153   414   417   422   426
417   416  CT    33.613203   -7.609780  -18.465928  1155   413   417   418   423
418   417  CT    32.146901   -7.304335  -18.778277  1157   415   416   424   425
419   418  OS    34.018277   -7.043350  -17.228401  1160   416   441
420   419  H1    34.568288   -7.182517  -21.777898  1148   412
421   420  H1    35.270388   -8.508475  -20.835742  1149   412
422   421  H1    35.344458   -6.680313  -19.349798  1151   413
423   422  H2    32.235375   -4.970932  -18.661079  1154   415
424   423  H1    33.770174   -8.688378  -18.475306  1156   416
425   424  HC    31.795892   -7.971703  -19.565369  1158   417
426   425  HC    31.578993   -7.257844  -17.849074  1159   417
427   426  N*    31.353092   -5.434856  -20.448236  1161   415   427   436
428   427  CK    30.810540   -6.260799  -21.411490  1165   426   428   437
429   428  NB    29.964193   -5.661572  -22.211942  1164   427   429
430   429  CB    29.942626   -4.350622  -21.750373  1163   428   430   436
431   430  C     29.220285   -3.243798  -22.212070  1169   429   431   432
432   431  O     28.425584   -3.178220  -23.148580  1174   430
433   432  NA    29.496611   -2.100561  -21.452693  1168   430   433   438
434   433  CA    30.365753   -2.047633  -20.382090  1167   432   434   435
435   434  N2    30.493070   -0.855029  -19.784523  1171   433   439   440
436   435  NC    31.051015   -3.100431  -19.945131  1166   433   436
437   436  CB    30.794602   -4.220943  -20.671978  1162   426   429   435
438   437  H5    31.061299   -7.307738  -21.497727  1175   427
439   438  H     29.026774   -1.255011  -21.706264  1170   432
440   439  H     29.973517   -0.069421  -20.120505  1172   434
441   440  H     31.107635   -0.750635  -19.002595  1173   434
442   441  P     33.011186   -7.092706  -15.986092  1242   418   442   443   444
443   442  O2    32.070101   -8.219540  -16.173187  1243   441
444   443  O2    33.789503   -7.286376  -14.742261  1243   441
445   444  OS    32.308530   -5.658150  -16.077312  1176   441   445
446   445  CT    33.127145   -4.491720  -16.284466  1177   444   446   452   453
447   446  CT    32.525929   -3.296723  -15.562718  1180   445   447   449   454
448   447  OS    31.495855   -2.702040  -16.409417  1182   446   448
449   448  CT    30.210614   -2.998194  -15.883252  1183   447   450   455   459
450   449  CT    31.863509   -3.593408  -14.215841  1185   446   450   451   456
451   450  CT    30.465837   -4.056267  -14.631985  1187   448   449   457   458
452   451  OS    31.812664   -2.445742  -13.381169  1190   449   471
453   452  H1    33.192066   -4.277554  -17.351246  1178   445
454   453  H1    34.131052   -4.679456  -15.903644  1179   445
455   454  H1    33.288740   -2.529207  -15.431805  1181   446
456   455  H2    29.707942   -2.071197  -15.607395  1184   448
457   456  H1    32.387517   -4.413839  -13.725526  1186   449
458   457  HC    30.520030   -5.073162  -15.020686  1188   450
459   458  HC    29.759183   -3.847225  -13.828841  1189   450
460   459  N*    29.384088   -3.557566  -16.976119  1191   448   460   466
461   460  C     28.529230   -2.709203  -17.629111  1192   459   461   462
462   461  O     28.483510   -1.519847  -17.281344  1197   460
463   462  NC    27.749738   -3.211222  -18.651250  1193   460   463
464   463  CA    27.828263   -4.503345  -18.997445  1194   462   464   465
465   464  N2    27.061960   -4.935201  -19.981660  1198   463   467   468
466   465  CM    28.713659   -5.405684  -18.329045  1195   463   466   469
467   466  CM    29.473170   -4.891666  -17.324789  1196   459   465   470
468   467  H     26.443347   -4.302898  -20.448041  1199   464
469   468  H     27.100039   -5.894668  -20.260897  1200   464
470   469  HA    28.776948   -6.447097  -18.608067  1201   465
471   470  H4    30.156462   -5.536004  -16.791554  1202   466
472   471  P     30.679283   -2.354884  -12.255472  1242   451   472   473   474
473   472  O2    30.243524   -3.723589  -11.898874  1243   471
474   473  O2    31.236675   -1.676238  -11.064190  1243   471
475   474  OS    29.547364   -1.502736  -12.998844  1146   471   475
476   475  CT    29.928230   -0.317853  -13.723132  1147   474   476   482   483
477   476  CT    28.826019    0.725111  -13.635057  1150   475   477   479   484
478   477  OS    27.824704    0.442639  -14.659350  1152   476   478
479   478  CT    26.652169   -0.081952  -14.054067  1153   477   480   485   489
480   479  CT    28.077055    0.795070  -12.302744  1155   476   480   481   486
481   480  CT    27.030583   -0.310556  -12.455671  1157   478   479   487   488
482   481  OS    27.476642    2.064752  -12.093431  1160   479   504
483   482  H1    30.106320   -0.571671  -14.768102  1148   475
484   483  H1    30.847365    0.087499  -13.300070  1149   475
485   484  H1    29.234119    1.706928  -13.875034  1151   476
486   485  H2    25.815327    0.591948  -14.237516  1154   478
487   486  H1    28.757167    0.542341  -11.489309  1156   479
488   487  HC    27.507337   -1.282682  -12.330064  1158   480
489   488  HC    26.162334   -0.077525  -11.839277  1159   480
490   489  N*    26.287061   -1.328664  -14.763154  1161   478   490   499
491   490  CK    26.795561   -2.598606  -14.581284  1165   489   491   500
492   491  NB    26.265666   -3.502408  -15.367702  1164   490   492
493   492  CB    25.343971   -2.786029  -16.122274  1163   491   493   499
494   493  C     24.474380   -3.217632  -17.131001  1169   492   494   495
495   494  O     24.325245   -4.349952  -17.587629  1174   493
496   495  NA    23.708914   -2.158484  -17.633264  1168   493   496   501
497   496  CA    23.784647   -0.848962  -17.204528  1167   495   497   498
498   497  N2    22.965233    0.019026  -17.813426  1171   496   502   503
499   498  NC    24.611556   -0.441107  -16.245999  1166   496   499
500   499  CB    25.363678   -1.457975  -15.746109  1162   489   492   498
501   500  H5    27.561956   -2.826966  -13.855411  1175   490
502   501  H     23.055240   -2.367519  -18.360599  1170   495
503   502  H     22.347121   -0.297395  -18.533020  1172   497
504   503  H     22.971842    0.983199  -17.548234  1173   497
505   504  P     26.199227    2.170342  -11.135797  1242   481   505   506   507
506   505  O2    26.213929    1.035416  -10.185994  1243   504
507   506  O2    26.257389    3.449838  -10.394239  1243   504
508   507  OS    24.995342    2.101309  -12.187413  1117   504   508
509   508  CT    25.061335    2.908438  -13.378122  1118   507   509   515   516
510   509  CT    23.667039    3.360262  -13.780854  1121   508   510   512   517
511   510  OS    23.031831    2.299241  -14.556963  1123   509   511
512   511  CT    22.028574    1.666758  -13.776039  1124   510   513   518   522
513   512  CT    22.712679    3.688458  -12.630905  1126   509   513   514   519
514   513  CT    22.166457    2.309967  -12.253673  1128   511   512   520   521
515   514  OS    21.677980    4.574548  -13.031707  1131   512   536
516   515  H1    25.503491    2.327445  -14.187471  1119   508
517   516  H1    25.687022    3.781305  -13.191793  1120   508
518   517  H1    23.741384    4.218812  -14.448285  1122   509
519   518  H2    21.056725    1.807239  -14.249191  1125   511
520   519  H1    23.278612    4.097137  -11.793766  1127   512
521   520  HC    22.922480    1.759886  -11.693370  1129   513
522   521  HC    21.175200    2.419304  -11.813724  1130   513
523   522  N*    22.258741    0.205675  -13.827613  1132   511   523   531
524   523  CK    23.131749   -0.544996  -13.085151  1136   522   524   532
525   524  NB    23.101336   -1.814231  -13.364646  1135   523   525
526   525  CB    22.140232   -1.915627  -14.363694  1134   524   526   531
527   526  CA    21.640797   -3.005959  -15.086010  1140   525   527   528
528   527  N2    22.059230   -4.266226  -14.906455  1142   526   533   534
529   528  NC    20.687345   -2.755855  -16.008440  1139   526   529
530   529  CQ    20.276458   -1.502841  -16.181727  1138   528   530   535
531   530  NC    20.669414   -0.403306  -15.566090  1137   529   531
532   531  CB    21.621765   -0.678587  -14.649712  1133   522   525   530
533   532  H5    23.784993   -0.121384  -12.336669  1145   523
534   533  H     21.665881   -5.006197  -15.452091  1143   527
535   534  H     22.764843   -4.466752  -14.226823  1144   527
536   535  H5    19.512750   -1.365448  -16.932908  1141   529
537   536  P     20.293546    4.563787  -12.229693  1242   514   537   538   539
538   537  O2    20.532589    4.049410  -10.862698  1243   536
539   538  O2    19.763970    5.944237  -12.164061  1243   536
540   539  OS    19.402352    3.585013  -13.128457  1117   536   540
541   540  CT    19.396056    3.761794  -14.557551  1118   539   541   547   548
542   541  CT    18.029630    3.408110  -15.121631  1121   540   542   544   549
543   542  OS    17.958692    1.963134  -15.318131  1123   541   543
544   543  CT    17.116930    1.384323  -14.331818  1124   542   545   550   554
545   544  CT    16.829109    3.787960  -14.252515  1126   541   545   546   551
546   545  CT    16.742004    2.610244  -13.279736  1128   543   544   552   553
547   546  OS    15.640513    3.930684  -15.016236  1131   544   568
548   547  H1    20.152784    3.118819  -15.007047  1119   540
549   548  H1    19.631183    4.798864  -14.796927  1120   540
550   549  H1    17.918061    3.852690  -16.110571  1122   541
551   550  H2    16.260563    0.913858  -14.814931  1125   543
552   551  H1    17.053991    4.700301  -13.700100  1127   544
553   552  HC    17.527834    2.699032  -12.529611  1129   545
554   553  HC    15.713089    2.495229  -12.938846  1130   545
555   554  N*    17.849918    0.263338  -13.702118  1132   543   555   563
556   555  CK    18.780505    0.312438  -12.697879  1136   554   556   564
557   556  NB    19.248165   -0.852122  -12.358622  1135   555   557
558   557  CB    18.581851   -1.739066  -13.196152  1134   556   558   563
559   558  CA    18.636180   -3.131439  -13.331593  1140   557   559   560
560   559  N2    19.429834   -3.916245  -12.590111  1142   558   565   566
561   560  NC    17.839788   -3.696510  -14.263770  1139   558   561
562   561  CQ    17.054474   -2.911967  -14.996350  1138   560   562   567
563   562  NC    16.918436   -1.599510  -14.959600  1137   561   563
564   563  CB    17.723739   -1.057952  -14.021142  1133   554   557   562
565   564  H5    19.096457    1.233682  -12.231098  1145   555
566   565  H     19.426776   -4.906252  -12.731094  1143   559
567   566  H     20.025171   -3.511913  -11.895784  1144   559
568   567  H5    16.440868   -3.421082  -15.724833  1141   561
569   568  P     14.226762    3.716722  -14.298234  1242   546   569   570   571
570   569  O2    14.378735    3.973746  -12.848668  1243   568
571   570  O2    13.244385    4.659850  -14.877756  1243   568
572   571  OS    13.914039    2.185512  -14.641162  1203   568   572
573   572  CT    14.105519    1.718995  -15.989976  1204   571   573   579   580
574   573  CT    13.076321    0.651673  -16.324603  1207   572   574   576   581
575   574  OS    13.553293   -0.636693  -15.830424  1209   573   575
576   575  CT    12.803844   -1.020675  -14.687059  1210   574   577   582   586
577   576  CT    11.682460    0.856954  -15.728022  1212   573   577   578   583
578   577  CT    11.838792    0.277323  -14.320724  1214   575   576   584   585
579   578  OS    10.678865    0.179149  -16.469493  1217   576   600
580   579  H1    15.107732    1.302796  -16.092195  1205   572
581   580  H1    14.001456    2.554529  -16.682184  1206   572
582   581  H1    12.997362    0.548959  -17.406876  1208   573
583   582  H2    12.269546   -1.947345  -14.896604  1211   575
584   583  H1    11.469077    1.923730  -15.660513  1213   576
585   584  HC    12.393633    0.978919  -13.697816  1215   577
586   585  HC    10.871887   -0.077407  -13.963845  1216   577
587   586  N*    13.756040   -1.376391  -13.611330  1218   575   587   594
588   587  C     14.034697   -2.706666  -13.439235  1219   586   588   589
589   588  O     13.535793   -3.582545  -14.126499  1224   587
590   589  NA    14.926288   -2.998581  -12.427183  1220   587   590   595
591   590  C     15.546032   -2.089416  -11.594274  1221   589   591   592
592   591  O     16.326182   -2.471429  -10.723452  1226   590
593   592  CM    15.190194   -0.718109  -11.852143  1222   590   593   594
594   593  CT    15.820690    0.334963  -10.989870  1227   592   596   597   598
595   594  CM    14.327150   -0.405104  -12.828249  1223   586   592   599
596   595  H     15.144741   -3.963752  -12.283225  1225   589
597   596  HC    16.484692   -0.137195  -10.265807  1228   593
598   597  HC    15.042749    0.888034  -10.463542  1228   593
599   598  HC    16.392349    1.021921  -11.613885  1228   593
600   599  H4    14.076249    0.630873  -13.002033  1229   594
601   600  P      9.324643   -0.247610  -15.731956  1242   578   601   602   603
602   601  O2     9.111239    0.638398  -14.565830  1243   600
603   602  O2     8.196548   -0.113820  -16.680587  1243   600
604   603  OS     9.636248   -1.763928  -15.327381  1203   600   604
605   604  CT    10.220380   -2.642124  -16.307769  1204   603   605   611   612
606   605  CT     9.709563   -4.059906  -16.109376  1207   604   606   608   613
607   606  OS    10.509780   -4.710635  -15.076030  1209   605   607
608   607  CT     9.748369   -4.832700  -13.883657  1210   606   609   614   618
609   608  CT     8.248685   -4.189047  -15.673421  1212   605   609   610   615
610   609  CT     8.340225   -4.000662  -14.157825  1214   607   608   616   617
611   610  OS     7.698655   -5.452596  -16.015930  1217   608   632
612   611  H1    11.305662   -2.629004  -16.207315  1205   604
613   612  H1     9.957450   -2.297244  -17.307782  1206   604
614   613  H1     9.869338   -4.635164  -17.021324  1208   605
615   614  H2     9.620283   -5.887394  -13.640110  1211   607
616   615  H1     7.666443   -3.375777  -16.106650  1213   608
617   616  HC     8.491099   -2.945295  -13.930810  1215   609
618   617  HC     7.511423   -4.519336  -13.675990  1216   609
619   618  N*    10.552818   -4.288914  -12.766715  1218   607   619   626
620   619  C     11.243936   -5.189074  -11.999273  1219   618   620   621
621   620  O     11.217223   -6.391678  -12.202821  1224   619
622   621  NA    11.981888   -4.644339  -10.968210  1220   619   622   627
623   622  C     12.081544   -3.304971  -10.651095  1221   621   623   624
624   623  O     12.774303   -2.937681   -9.703423  1226   622
625   624  CM    11.320687   -2.438350  -11.513455  1222   622   625   626
626   625  CT    11.374452   -0.965049  -11.236877  1227   624   628   629   630
627   626  CM    10.595052   -2.939348  -12.522441  1223   618   624   631
628   627  H     12.494814   -5.282896  -10.394491  1225   621
629   628  HC    12.018712   -0.779451  -10.377469  1228   625
630   629  HC    10.370326   -0.597751  -11.024927  1228   625
631   630  HC    11.772098   -0.445461  -12.108661  1228   625
632   631  H4    10.032904   -2.268625  -13.155307  1229   626
633   632  P      6.470178   -6.020847  -15.162739  1242   610   633   634   635
634   633  O2     5.751997   -4.887401  -14.538308  1243   632
635   634  O2     5.558845   -6.760718  -16.064107  1243   632
636   635  OS     7.214611   -6.960607  -14.103177  1176   632   636
637   636  CT     8.236994   -7.862351  -14.567064  1177   635   637   643   644
638   637  CT     8.228633   -9.134177  -13.734725  1180   636   638   640   645
639   638  OS     9.004541   -8.908661  -12.518703  1182   637   639
640   639  CT     8.131439   -8.801295  -11.403998  1183   638   641   646   650
641   640  CT     6.852540   -9.630455  -13.286420  1185   637   641   642   647
642   641  CT     6.595691   -8.796107  -12.029921  1187   639   640   648   649
643   642  OS     6.852204  -11.022276  -13.004933  1190   640   662
644   643  H1     9.211349   -7.380589  -14.485591  1178   636
645   644  H1     8.055917   -8.110709  -15.612832  1179   636
646   645  H1     8.742505   -9.927582  -14.277443  1181   637
647   646  H2     8.339273   -9.607161  -10.700091  1184   639
648   647  H1     6.111078   -9.382254  -14.045848  1186   640
649   648  HC     6.323201   -7.780501  -12.316963  1188   641
650   649  HC     5.928581   -9.340626  -11.361666  1189   641
651   650  N*     8.477359   -7.565747  -10.666327  1191   639   651   657
652   651  C      9.287953   -7.683007   -9.568107  1192   650   652   653
653   652  O      9.694338   -8.807809   -9.240584  1197   651
654   653  NC     9.622287   -6.542722   -8.866416  1193   651   654
655   654  CA     9.162514   -5.344771   -9.252580  1194   653   655   656
656   655  N2     9.510761   -4.284076   -8.548273  1198   654   658   659
657   656  CM     8.315452   -5.200179  -10.395594  1195   654   657   660
658   657  CM     7.997580   -6.335548  -11.073454  1196   650   656   661
659   658  H     10.103179   -4.386912   -7.749232  1199   655
660   659  H      9.182168   -3.377682   -8.813747  1200   655
661   660  HA     7.944888   -4.234666  -10.706831  1201   656
662   661  H4     7.360382   -6.274833  -11.943335  1202   657
663   662  P      5.767882  -11.606924  -11.983937  1242   642   663   664   665
664   663  O2     4.597429  -10.701653  -11.953513  1243   662
665   664  O2     5.353384  -12.952631  -12.439638  1243   662
666   665  OS     6.589092  -11.627653  -10.610917  1146   662   666
667   666  CT     7.928710  -12.155863  -10.606588  1147   665   667   673   674
668   667  CT     8.215857  -12.840806   -9.280391  1150   666   668   670   675
669   668  OS     8.629142  -11.833563   -8.307633  1152   667   669
670   669  CT     7.587084  -11.616479   -7.367746  1153   668   671   676   680
671   670  CT     7.044118  -13.597357   -8.651455  1155   667   671   672   677
672   671  CT     6.287734  -12.484679   -7.922943  1157   669   670   678   679
673   672  OS     7.480622  -14.611212   -7.758168  1160   670   695
674   673  H1     8.640313  -11.344301  -10.758535  1148   666
675   674  H1     8.039088  -12.874505  -11.418666  1149   666
676   675  H1     9.064570  -13.515025   -9.395348  1151   667
677   676  H2     7.932839  -11.891263   -6.371228  1154   669
678   677  H1     6.413605  -14.010961   -9.438529  1156   670
679   678  HC     5.733433  -11.887251   -8.646774  1158   671
680   679  HC     5.744433  -12.907119   -7.077680  1159   671
681   680  N*     7.338015  -10.159900   -7.285638  1161   669   681   690
682   681  CK     6.574238   -9.372346   -8.122778  1165   680   682   691
683   682  NB     6.547325   -8.106693   -7.785885  1164   681   683
684   683  CB     7.345973   -8.048964   -6.649695  1163   682   684   690
685   684  C      7.690316   -6.957045   -5.844001  1169   683   685   686
686   685  O      7.358385   -5.778401   -5.960267  1174   684
687   686  NA     8.525089   -7.343945   -4.788794  1168   684   687   692
688   687  CA     8.965013   -8.630547   -4.553158  1167   686   688   689
689   688  N2     9.760416   -8.795717   -3.487488  1171   687   693   694
690   689  NC     8.636625   -9.666469   -5.319921  1166   687   690
691   690  CB     7.825203   -9.308623   -6.351008  1162   680   683   689
692   691  H5     6.045860   -9.764434   -8.979215  1175   681
693   692  H      8.826567   -6.631252   -4.155407  1170   686
694   693  H     10.001619   -8.010547   -2.917111  1172   688
695   694  H     10.112799   -9.704148   -3.262589  1173   688
696   695  P      6.504060  -15.080926   -6.581012  1242   672   696   697   698
697   696  O2     5.105786  -14.792699   -6.971081  1243   695
698   697  O2     6.677585  -16.534321   -6.362075  1243   695
699   698  OS     7.016808  -14.189548   -5.355233  1176   695   699
700   699  CT     8.432040  -14.089151   -5.108979  1177   698   700   706   707
701   700  CT     8.695401  -13.969405   -3.616765  1180   699   701   703   708
702   701  OS     8.545612  -12.572151   -3.220729  1182   700   702
703   702  CT     7.341565  -12.406772   -2.486345  1183   701   704   709   713
704   703  CT     7.769895  -14.780416   -2.707590  1185   700   704   705   710
705   704  CT     6.552740  -13.862857   -2.575227  1187   702   703   711   712
706   705  OS     8.364309  -15.053761   -1.447291  1190   703   725
707   706  H1     8.828959  -13.212015   -5.620044  1178   699
708   707  H1     8.932670  -14.976332   -5.496766  1179   699
709   708  H1     9.732399  -14.232416   -3.408055  1181   700
710   709  H2     7.574806  -12.070127   -1.476212  1184   702
711   710  H1     7.478320  -15.700956   -3.213248  1186   703
712   711  HC     5.965324  -13.903041   -3.492521  1188   704
713   712  HC     6.048296  -14.061704   -1.629661  1189   704
714   713  N*     6.587248  -11.283925   -3.086863  1191   702   714   720
715   714  C      6.697593  -10.052250   -2.497202  1192   713   715   716
716   715  O      7.417442   -9.929984   -1.494971  1197   714
717   716  NC     6.002129   -8.992041   -3.041891  1193   714   717
718   717  CA     5.234228   -9.165034   -4.126327  1194   716   718   719
719   718  N2     4.589017   -8.119724   -4.609473  1198   717   721   722
720   719  CM     5.105169  -10.441875   -4.757137  1195   717   720   723
721   720  CM     5.798325  -11.473680   -4.205309  1196   713   719   724
722   721  H      4.680345   -7.227524   -4.167163  1199   718
723   722  H      4.008893   -8.220023   -5.417803  1200   718
724   723  HA     4.486263  -10.581303   -5.631159  1201   719
725   724  H4     5.731197  -12.456501   -4.647980  1202   720
726   725  P      7.418144  -15.320906   -0.184989  1242   705   726   727   728
727   726  O2     6.103110  -15.804003   -0.662172  1243   725
728   727  O2     8.047324  -16.342898    0.681075  1243   725
729   728  OS     7.354460  -13.871108    0.488829  1146   725   729
730   729  CT     8.574937  -13.126014    0.658742  1147   728   730   736   737
731   730  CT     8.504262  -12.289698    1.926014  1150   729   731   733   738
732   731  OS     7.805016  -11.042421    1.631129  1152   730   732
733   732  CT     6.507532  -11.070514    2.207451  1153   731   734   739   744
734   733  CT     7.773253  -12.928650    3.108497  1155   730   734   735   740
735   734  CT     6.309270  -12.605478    2.803191  1157   732   733   741   742
736   735  OH     8.186613  -12.380467    4.351489  1249   733   743
737   736  H1     8.724877  -12.472460   -0.200610  1148   729
738   737  H1     9.416251  -13.815914    0.724539  1149   729
739   738  H1     9.511407  -12.005811    2.231247  1151   730
740   739  H2     6.420600  -10.274544    2.947028  1154   732
741   740  H1     7.919750  -14.008533    3.086329  1156   733
742   741  HC     5.950020  -13.260303    2.009312  1158   734
743   742  HC     5.743957  -12.564225    3.734223  1159   734
744   743  HO     7.753211  -12.752392    5.123133  1250   735
745   744  N*     5.529794  -10.709286    1.156765  1161   732   745   754
746   745  CK     4.977076  -11.518786    0.185368  1165   744   746   755
747   746  NB     4.134748  -10.902223   -0.606108  1164   745   747
748   747  CB     4.126929   -9.596536   -0.129429  1163   746   748   754
749   748  C      3.414288   -8.477537   -0.576626  1169   747   749   750
750   749  O      2.618127   -8.393492   -1.510416  1174   748
751   750  NA     3.703402   -7.345856    0.195197  1168   748   751   756
752   751  CA     4.575455   -7.313674    1.264256  1167   750   752   753
753   752  N2     4.715676   -6.129327    1.875205  1171   751   757   758
754   753  NC     5.251485   -8.378010    1.687428  1166   751   754
755   754  CB     4.982577   -9.487536    0.948347  1162   744   747   753
756   755  H5     5.217488  -12.567034    0.086487  1175   745
757   756  H      3.241198   -6.492940   -0.047501  1170   750
758   757  H      4.202990   -5.334915    1.549531  1172   752
759   758  H      5.333004   -6.039896    2.656811  1173   752
760