REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h8d_1_A DATA FIRST_RESID 1145 DATA SEQUENCE KRQQRFFRIP FIRPADQYKD PQNKKKGWWY AHFDGPWIAR QMELHPDKPP DATA SEQUENCE ILLVAGKDDM EMCELNLEET GLTRKRGAEI LPRQFEEIWE RCGGIQYLQS DATA SEQUENCE AIESRQARPT YATAMLQNLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1145 K HA 0.000 nan 4.320 nan 0.000 0.191 1145 K C 0.000 176.505 176.600 -0.159 0.000 0.988 1145 K CA 0.000 56.140 56.287 -0.244 0.000 0.838 1145 K CB 0.000 32.507 32.500 0.012 0.000 1.064 1146 R N 1.570 122.007 120.500 -0.105 0.000 2.210 1146 R HA 0.170 4.475 4.340 -0.058 0.000 0.203 1146 R C 2.016 178.268 176.300 -0.080 0.000 1.010 1146 R CA 1.494 57.554 56.100 -0.065 0.000 1.008 1146 R CB -0.715 29.564 30.300 -0.035 0.000 0.923 1146 R HN 0.673 nan 8.270 nan 0.000 0.469 1147 Q N 0.852 120.584 119.800 -0.113 0.000 2.444 1147 Q HA 0.056 4.361 4.340 -0.058 0.000 0.206 1147 Q C -0.163 175.755 176.000 -0.135 0.000 0.948 1147 Q CA 0.043 55.785 55.803 -0.102 0.000 0.946 1147 Q CB 0.535 29.223 28.738 -0.083 0.000 1.027 1147 Q HN 0.426 nan 8.270 nan 0.000 0.513 1148 Q N 1.337 121.020 119.800 -0.194 0.000 2.294 1148 Q HA 0.328 4.634 4.340 -0.058 0.000 0.257 1148 Q C -0.506 175.363 176.000 -0.218 0.000 0.955 1148 Q CA 0.288 55.949 55.803 -0.237 0.000 0.936 1148 Q CB 1.065 29.630 28.738 -0.288 0.000 1.188 1148 Q HN 0.158 nan 8.270 nan 0.000 0.420 1149 R N 2.039 122.351 120.500 -0.314 0.000 2.686 1149 R HA 0.621 4.926 4.340 -0.058 0.000 0.283 1149 R C -0.886 175.159 176.300 -0.425 0.000 0.978 1149 R CA -0.556 55.405 56.100 -0.232 0.000 0.897 1149 R CB 1.553 31.869 30.300 0.026 0.000 1.192 1149 R HN 0.365 nan 8.270 nan 0.000 0.457 1150 F N 2.280 122.076 119.950 -0.256 0.000 2.507 1150 F HA 0.544 5.038 4.527 -0.054 0.000 0.325 1150 F C -0.542 175.025 175.800 -0.388 0.000 1.116 1150 F CA -0.645 57.275 58.000 -0.133 0.000 0.930 1150 F CB 1.342 40.293 39.000 -0.081 0.000 1.146 1150 F HN 0.283 nan 8.300 nan 0.000 0.447 1151 F N 1.604 121.829 119.950 0.459 0.000 2.576 1151 F HA 0.671 5.163 4.527 -0.058 0.000 0.313 1151 F C -0.359 175.705 175.800 0.441 0.000 1.078 1151 F CA -1.016 57.236 58.000 0.419 0.000 0.921 1151 F CB 2.347 41.613 39.000 0.442 0.000 1.232 1151 F HN 0.291 nan 8.300 nan 0.000 0.459 1152 R N 2.800 123.614 120.500 0.524 0.000 2.574 1152 R HA 0.751 5.056 4.340 -0.058 0.000 0.288 1152 R C -2.102 174.416 176.300 0.364 0.000 1.004 1152 R CA -0.513 55.776 56.100 0.316 0.000 0.895 1152 R CB 1.594 31.974 30.300 0.134 0.000 1.191 1152 R HN 0.811 nan 8.270 nan 0.000 0.444 1153 I N 6.031 126.842 120.570 0.403 0.000 2.439 1153 I HA 0.351 4.487 4.170 -0.058 0.000 0.283 1153 I C -2.245 174.012 176.117 0.234 0.000 1.023 1153 I CA -2.476 58.996 61.300 0.286 0.000 1.100 1153 I CB 2.214 40.318 38.000 0.173 0.000 1.238 1153 I HN 0.415 nan 8.210 nan 0.000 0.445 1154 P HA 0.263 nan 4.420 nan 0.000 0.271 1154 P C -1.030 176.193 177.300 -0.129 0.000 1.218 1154 P CA 0.069 63.050 63.100 -0.198 0.000 0.780 1154 P CB 0.393 31.999 31.700 -0.157 0.000 0.901 1155 F N 1.001 120.715 119.950 -0.394 0.000 2.662 1155 F HA 0.774 5.268 4.527 -0.056 0.000 0.312 1155 F C -1.087 174.528 175.800 -0.308 0.000 1.113 1155 F CA -1.608 56.225 58.000 -0.278 0.000 0.951 1155 F CB 0.938 39.817 39.000 -0.201 0.000 1.344 1155 F HN 0.251 nan 8.300 nan 0.000 0.462 1156 I N -0.588 119.969 120.570 -0.021 0.000 2.846 1156 I HA 0.655 4.791 4.170 -0.058 0.000 0.307 1156 I C -0.597 175.603 176.117 0.139 0.000 1.053 1156 I CA -1.451 59.808 61.300 -0.068 0.000 1.050 1156 I CB 2.123 40.054 38.000 -0.115 0.000 1.239 1156 I HN 0.671 nan 8.210 nan 0.000 0.439 1157 R N 2.778 123.334 120.500 0.094 0.000 2.537 1157 R HA 0.185 4.491 4.340 -0.058 0.000 0.280 1157 R C -1.807 174.509 176.300 0.027 0.000 1.058 1157 R CA -1.171 54.997 56.100 0.113 0.000 1.057 1157 R CB 0.073 30.425 30.300 0.086 0.000 0.973 1157 R HN 0.479 nan 8.270 nan 0.000 0.438 1158 P HA -0.155 nan 4.420 nan 0.000 0.221 1158 P C 0.776 178.058 177.300 -0.030 0.000 1.145 1158 P CA 1.147 64.225 63.100 -0.036 0.000 0.795 1158 P CB 0.188 31.878 31.700 -0.017 0.000 0.775 1159 A N -0.170 122.653 122.820 0.005 0.000 2.015 1159 A HA -0.141 4.145 4.320 -0.058 0.000 0.219 1159 A C 1.583 179.174 177.584 0.012 0.000 1.163 1159 A CA 1.579 53.630 52.037 0.022 0.000 0.646 1159 A CB -0.855 18.163 19.000 0.030 0.000 0.806 1159 A HN 0.081 nan 8.150 nan 0.000 0.448 1160 D N -1.163 119.225 120.400 -0.019 0.000 2.349 1160 D HA 0.030 4.635 4.640 -0.058 0.000 0.214 1160 D C 1.623 177.865 176.300 -0.096 0.000 1.063 1160 D CA 0.193 54.174 54.000 -0.033 0.000 0.847 1160 D CB -0.084 40.697 40.800 -0.033 0.000 0.933 1160 D HN 0.618 nan 8.370 nan 0.000 0.513 1161 Q N -0.252 119.431 119.800 -0.196 0.000 2.156 1161 Q HA -0.221 4.084 4.340 -0.058 0.000 0.211 1161 Q C 0.374 176.054 176.000 -0.533 0.000 0.995 1161 Q CA 1.617 57.144 55.803 -0.460 0.000 0.877 1161 Q CB 0.033 28.311 28.738 -0.768 0.000 0.920 1161 Q HN 0.377 nan 8.270 nan 0.000 0.416 1162 Y N -0.436 119.863 120.300 -0.002 0.000 2.681 1162 Y HA 0.364 4.879 4.550 -0.058 0.000 0.267 1162 Y C -0.210 175.689 175.900 -0.003 0.000 1.166 1162 Y CA -0.438 57.660 58.100 -0.003 0.000 1.209 1162 Y CB 0.546 39.005 38.460 -0.002 0.000 1.161 1162 Y HN -0.138 nan 8.280 nan 0.000 0.534 1163 K N 0.251 120.694 120.400 0.070 0.000 2.177 1163 K HA 0.197 4.482 4.320 -0.058 0.000 0.238 1163 K C -0.419 176.198 176.600 0.028 0.000 1.015 1163 K CA -0.988 55.328 56.287 0.049 0.000 0.922 1163 K CB 0.703 33.218 32.500 0.025 0.000 1.127 1163 K HN -0.010 nan 8.250 nan 0.000 0.469 1164 D N 1.441 121.854 120.400 0.022 0.000 2.382 1164 D HA 0.003 4.608 4.640 -0.058 0.000 0.240 1164 D C -1.660 174.641 176.300 0.001 0.000 1.146 1164 D CA -1.296 52.711 54.000 0.013 0.000 0.897 1164 D CB 0.789 41.597 40.800 0.013 0.000 1.197 1164 D HN 0.177 nan 8.370 nan 0.000 0.432 1165 P HA -0.215 nan 4.420 nan 0.000 0.217 1165 P C 0.907 178.199 177.300 -0.012 0.000 1.158 1165 P CA 1.793 64.886 63.100 -0.011 0.000 0.887 1165 P CB 0.202 31.899 31.700 -0.005 0.000 0.792 1166 Q N -1.498 118.300 119.800 -0.004 0.000 2.437 1166 Q HA -0.069 4.236 4.340 -0.058 0.000 0.210 1166 Q C 1.074 177.071 176.000 -0.005 0.000 0.972 1166 Q CA 1.004 56.806 55.803 -0.003 0.000 0.903 1166 Q CB -0.847 27.892 28.738 0.002 0.000 0.967 1166 Q HN 0.335 nan 8.270 nan 0.000 0.486 1167 N N 0.194 118.890 118.700 -0.007 0.000 2.205 1167 N HA 0.071 4.776 4.740 -0.058 0.000 0.201 1167 N C -0.650 174.848 175.510 -0.020 0.000 1.128 1167 N CA 0.114 53.160 53.050 -0.007 0.000 0.867 1167 N CB 0.637 39.125 38.487 0.002 0.000 0.996 1167 N HN 0.189 nan 8.380 nan 0.000 0.503 1168 K N 1.443 121.823 120.400 -0.034 0.000 2.257 1168 K HA 0.220 4.505 4.320 -0.058 0.000 0.270 1168 K C -0.235 176.315 176.600 -0.084 0.000 1.098 1168 K CA -0.135 56.116 56.287 -0.060 0.000 0.943 1168 K CB 0.963 33.421 32.500 -0.069 0.000 1.316 1168 K HN -0.141 nan 8.250 nan 0.000 0.447 1169 K N 2.933 123.283 120.400 -0.084 0.000 2.316 1169 K HA 0.089 4.374 4.320 -0.058 0.000 0.289 1169 K C -0.138 176.323 176.600 -0.231 0.000 1.070 1169 K CA -0.145 56.076 56.287 -0.109 0.000 0.928 1169 K CB 0.902 33.369 32.500 -0.056 0.000 1.039 1169 K HN 0.268 nan 8.250 nan 0.000 0.480 1170 K N 1.592 121.787 120.400 -0.342 0.000 2.174 1170 K HA 0.317 4.603 4.320 -0.058 0.000 0.275 1170 K C -0.132 175.827 176.600 -1.069 0.000 1.015 1170 K CA -0.391 55.462 56.287 -0.723 0.000 0.933 1170 K CB 1.118 33.167 32.500 -0.752 0.000 1.025 1170 K HN 0.755 nan 8.250 nan 0.000 0.463 1171 G N 2.292 110.132 108.800 -1.599 0.000 2.816 1171 G HA2 0.558 4.483 3.960 -0.058 0.000 0.288 1171 G HA3 0.558 4.483 3.960 -0.058 0.000 0.288 1171 G C -1.694 172.119 174.900 -1.812 0.000 1.334 1171 G CA -0.738 43.406 45.100 -1.594 0.000 0.978 1171 G HN 0.570 nan 8.290 nan 0.000 0.493 1172 W N -0.383 120.668 121.300 -0.416 0.000 2.957 1172 W HA 0.385 5.009 4.660 -0.059 0.000 0.336 1172 W C -1.591 175.060 176.519 0.220 0.000 1.087 1172 W CA -1.466 55.821 57.345 -0.096 0.000 1.235 1172 W CB 2.403 31.756 29.460 -0.178 0.000 1.399 1172 W HN 0.621 nan 8.180 nan 0.000 0.480 1173 W N 4.373 125.797 121.300 0.207 0.000 2.469 1173 W HA 0.550 5.173 4.660 -0.061 0.000 0.320 1173 W C -1.569 174.940 176.519 -0.015 0.000 1.086 1173 W CA -0.513 56.941 57.345 0.182 0.000 1.211 1173 W CB 0.757 30.301 29.460 0.140 0.000 1.298 1173 W HN 0.259 nan 8.180 nan 0.000 0.525 1174 Y N 4.106 124.285 120.300 -0.201 0.000 2.477 1174 Y HA 0.765 5.279 4.550 -0.059 0.000 0.347 1174 Y C 0.106 175.739 175.900 -0.445 0.000 0.981 1174 Y CA -1.434 56.592 58.100 -0.124 0.000 1.033 1174 Y CB 2.095 40.551 38.460 -0.005 0.000 1.245 1174 Y HN 0.530 nan 8.280 nan 0.000 0.455 1175 A N 1.832 124.667 122.820 0.026 0.000 2.422 1175 A HA 0.461 4.746 4.320 -0.058 0.000 0.302 1175 A C -1.931 175.707 177.584 0.090 0.000 1.041 1175 A CA -0.636 51.360 52.037 -0.070 0.000 0.708 1175 A CB 0.974 19.800 19.000 -0.289 0.000 1.257 1175 A HN 0.932 nan 8.150 nan 0.000 0.414 1176 H N 2.571 121.360 119.070 -0.469 0.000 2.541 1176 H HA 0.585 5.109 4.556 -0.053 0.000 0.316 1176 H C -1.780 173.179 175.328 -0.616 0.000 1.043 1176 H CA -0.555 54.987 56.048 -0.843 0.000 1.232 1176 H CB 0.476 29.477 29.762 -1.268 0.000 1.406 1176 H HN 0.471 nan 8.280 nan 0.000 0.469 1177 F N 3.604 123.291 119.950 -0.440 0.000 2.405 1177 F HA 0.074 4.566 4.527 -0.059 0.000 0.355 1177 F C 0.419 175.949 175.800 -0.450 0.000 1.121 1177 F CA -0.652 57.134 58.000 -0.357 0.000 1.112 1177 F CB 1.216 40.142 39.000 -0.123 0.000 1.126 1177 F HN 0.603 nan 8.300 nan 0.000 0.481 1178 D N 3.524 123.754 120.400 -0.283 0.000 2.479 1178 D HA 0.424 5.029 4.640 -0.058 0.000 0.218 1178 D C 0.732 177.027 176.300 -0.008 0.000 1.131 1178 D CA 0.725 54.630 54.000 -0.158 0.000 0.916 1178 D CB 0.225 40.940 40.800 -0.143 0.000 1.022 1178 D HN 0.770 nan 8.370 nan 0.000 0.515 1179 G N 5.221 114.004 108.800 -0.028 0.000 2.561 1179 G HA2 -0.306 3.619 3.960 -0.058 0.000 0.289 1179 G HA3 -0.306 3.619 3.960 -0.058 0.000 0.289 1179 G C -1.439 173.419 174.900 -0.069 0.000 1.169 1179 G CA 0.082 45.161 45.100 -0.035 0.000 0.980 1179 G HN 0.501 nan 8.290 nan 0.000 0.550 1180 P HA 0.186 nan 4.420 nan 0.000 0.231 1180 P C 0.083 177.100 177.300 -0.472 0.000 1.168 1180 P CA 1.110 63.907 63.100 -0.505 0.000 0.779 1180 P CB 0.096 31.289 31.700 -0.845 0.000 0.844 1181 W N -0.331 121.078 121.300 0.183 0.000 2.666 1181 W HA 0.475 5.139 4.660 0.006 0.000 0.334 1181 W C 0.015 176.483 176.519 -0.084 0.000 1.051 1181 W CA -1.171 56.247 57.345 0.121 0.000 1.224 1181 W CB 0.986 30.454 29.460 0.012 0.000 1.405 1181 W HN -0.282 nan 8.180 nan 0.000 0.513 1182 I N 3.366 123.863 120.570 -0.121 0.000 2.587 1182 I HA 0.078 4.214 4.170 -0.058 0.000 0.284 1182 I C 0.957 176.870 176.117 -0.340 0.000 1.134 1182 I CA 0.580 61.495 61.300 -0.642 0.000 1.410 1182 I CB 0.961 38.538 38.000 -0.705 0.000 1.392 1182 I HN 0.774 nan 8.210 nan 0.000 0.545 1183 A N 8.276 130.796 122.820 -0.500 0.000 1.956 1183 A HA 0.262 4.548 4.320 -0.058 0.000 0.212 1183 A C 0.948 178.391 177.584 -0.234 0.000 1.188 1183 A CA 0.464 52.283 52.037 -0.362 0.000 0.675 1183 A CB 0.218 18.892 19.000 -0.543 0.000 0.845 1183 A HN 0.725 nan 8.150 nan 0.000 0.455 1184 R N -0.683 119.637 120.500 -0.300 0.000 2.621 1184 R HA 0.547 4.852 4.340 -0.058 0.000 0.284 1184 R C -1.185 175.109 176.300 -0.010 0.000 0.998 1184 R CA -0.388 55.630 56.100 -0.138 0.000 0.895 1184 R CB 1.852 31.925 30.300 -0.378 0.000 1.195 1184 R HN 0.427 nan 8.270 nan 0.000 0.450 1185 Q N 3.253 123.141 119.800 0.147 0.000 2.372 1185 Q HA 0.588 4.894 4.340 -0.058 0.000 0.273 1185 Q C -1.626 174.524 176.000 0.252 0.000 1.078 1185 Q CA -0.710 55.152 55.803 0.098 0.000 0.806 1185 Q CB 2.637 31.369 28.738 -0.009 0.000 1.332 1185 Q HN 0.608 nan 8.270 nan 0.000 0.435 1186 M N 2.700 122.387 119.600 0.145 0.000 2.378 1186 M HA 0.457 4.902 4.480 -0.058 0.000 0.289 1186 M C -2.056 174.375 176.300 0.220 0.000 1.136 1186 M CA -0.234 55.177 55.300 0.185 0.000 0.917 1186 M CB 2.309 34.973 32.600 0.107 0.000 1.669 1186 M HN 0.638 nan 8.290 nan 0.000 0.461 1187 E N 4.802 125.154 120.200 0.253 0.000 2.244 1187 E HA 0.420 4.736 4.350 -0.058 0.000 0.260 1187 E C -1.544 175.257 176.600 0.335 0.000 0.884 1187 E CA -0.573 56.039 56.400 0.353 0.000 0.777 1187 E CB 2.570 32.513 29.700 0.404 0.000 1.197 1187 E HN 0.668 nan 8.360 nan 0.000 0.416 1188 L N 4.456 125.897 121.223 0.363 0.000 2.260 1188 L HA 0.313 4.618 4.340 -0.058 0.000 0.289 1188 L C -0.084 176.866 176.870 0.133 0.000 1.057 1188 L CA -0.347 54.676 54.840 0.306 0.000 0.811 1188 L CB 0.259 42.584 42.059 0.444 0.000 1.184 1188 L HN 0.455 nan 8.230 nan 0.000 0.429 1189 H N 4.616 123.828 119.070 0.238 0.000 2.499 1189 H HA 0.254 4.775 4.556 -0.059 0.000 0.340 1189 H C -1.558 173.826 175.328 0.094 0.000 1.148 1189 H CA -1.631 54.523 56.048 0.177 0.000 1.215 1189 H CB 2.092 31.976 29.762 0.203 0.000 1.529 1189 H HN 0.419 nan 8.280 nan 0.000 0.510 1190 P HA -0.053 nan 4.420 nan 0.000 0.231 1190 P C 0.348 177.703 177.300 0.092 0.000 1.168 1190 P CA 0.906 64.053 63.100 0.078 0.000 0.779 1190 P CB 0.481 32.176 31.700 -0.008 0.000 0.844 1191 D N -0.919 119.552 120.400 0.120 0.000 2.539 1191 D HA 0.093 4.698 4.640 -0.058 0.000 0.232 1191 D C 0.361 176.699 176.300 0.065 0.000 1.256 1191 D CA -0.109 53.938 54.000 0.078 0.000 0.810 1191 D CB 0.221 41.060 40.800 0.064 0.000 1.090 1191 D HN 0.292 nan 8.370 nan 0.000 0.519 1192 K N -1.060 119.392 120.400 0.086 0.000 2.571 1192 K HA 0.647 4.932 4.320 -0.058 0.000 0.289 1192 K C -3.233 173.408 176.600 0.068 0.000 1.028 1192 K CA -1.609 54.704 56.287 0.044 0.000 0.895 1192 K CB 0.284 32.773 32.500 -0.018 0.000 1.534 1192 K HN -0.326 nan 8.250 nan 0.000 0.421 1193 P HA 0.249 nan 4.420 nan 0.000 0.272 1193 P C -2.548 174.795 177.300 0.071 0.000 1.223 1193 P CA -0.947 62.175 63.100 0.036 0.000 0.784 1193 P CB -0.314 31.388 31.700 0.003 0.000 0.923 1194 P HA 0.105 nan 4.420 nan 0.000 0.266 1194 P C -0.484 176.835 177.300 0.032 0.000 1.195 1194 P CA 0.482 63.636 63.100 0.091 0.000 0.768 1194 P CB 0.254 31.953 31.700 -0.002 0.000 0.838 1195 I N 3.182 123.811 120.570 0.098 0.000 2.336 1195 I HA 0.292 4.427 4.170 -0.058 0.000 0.292 1195 I C 0.005 176.081 176.117 -0.068 0.000 0.991 1195 I CA -0.547 60.763 61.300 0.017 0.000 1.227 1195 I CB 0.575 38.643 38.000 0.113 0.000 1.366 1195 I HN 0.046 nan 8.210 nan 0.000 0.466 1196 L N 7.471 128.520 121.223 -0.290 0.000 2.329 1196 L HA 0.684 4.989 4.340 -0.058 0.000 0.279 1196 L C -0.774 175.907 176.870 -0.315 0.000 1.014 1196 L CA -0.641 53.957 54.840 -0.404 0.000 0.814 1196 L CB 1.631 43.116 42.059 -0.956 0.000 1.257 1196 L HN 0.439 nan 8.230 nan 0.000 0.424 1197 L N 4.029 125.334 121.223 0.137 0.000 2.464 1197 L HA 0.720 5.026 4.340 -0.058 0.000 0.266 1197 L C -0.677 176.429 176.870 0.394 0.000 0.965 1197 L CA -0.932 54.071 54.840 0.272 0.000 0.833 1197 L CB 2.323 44.489 42.059 0.178 0.000 1.296 1197 L HN 0.399 nan 8.230 nan 0.000 0.405 1198 V N -0.254 119.904 119.914 0.406 0.000 2.769 1198 V HA 0.916 5.001 4.120 -0.058 0.000 0.312 1198 V C 0.374 176.553 176.094 0.142 0.000 1.061 1198 V CA -0.826 61.643 62.300 0.282 0.000 0.931 1198 V CB 1.658 33.682 31.823 0.336 0.000 1.010 1198 V HN 0.853 nan 8.190 nan 0.000 0.433 1199 A N 2.738 125.594 122.820 0.060 0.000 2.531 1199 A HA 0.580 4.866 4.320 -0.058 0.000 0.236 1199 A C 1.523 179.116 177.584 0.015 0.000 1.062 1199 A CA 1.031 53.076 52.037 0.014 0.000 0.760 1199 A CB -0.576 18.406 19.000 -0.030 0.000 0.995 1199 A HN 2.876 nan 8.150 nan 0.000 0.501 1200 G N 1.397 110.195 108.800 -0.002 0.000 5.005 1200 G HA2 -0.339 3.587 3.960 -0.058 0.000 0.251 1200 G HA3 -0.339 3.587 3.960 -0.058 0.000 0.251 1200 G C 1.448 176.355 174.900 0.011 0.000 1.536 1200 G CA 0.851 45.947 45.100 -0.008 0.000 1.060 1200 G HN 0.999 nan 8.290 nan 0.000 0.683 1201 K N 0.641 121.057 120.400 0.026 0.000 2.063 1201 K HA -0.110 4.176 4.320 -0.058 0.000 0.208 1201 K C 0.877 177.516 176.600 0.066 0.000 1.048 1201 K CA 2.012 58.321 56.287 0.036 0.000 0.928 1201 K CB -0.169 32.346 32.500 0.025 0.000 0.713 1201 K HN 0.450 nan 8.250 nan 0.000 0.442 1202 D N 0.468 120.925 120.400 0.094 0.000 2.462 1202 D HA 0.014 4.619 4.640 -0.058 0.000 0.221 1202 D C 0.321 176.671 176.300 0.082 0.000 1.173 1202 D CA -0.051 54.017 54.000 0.112 0.000 0.831 1202 D CB 0.545 41.451 40.800 0.177 0.000 1.001 1202 D HN 0.149 nan 8.370 nan 0.000 0.499 1203 D N 0.817 121.249 120.400 0.053 0.000 2.172 1203 D HA -0.172 4.433 4.640 -0.058 0.000 0.196 1203 D C 1.943 178.270 176.300 0.045 0.000 0.999 1203 D CA 1.115 55.136 54.000 0.036 0.000 0.856 1203 D CB 0.041 40.844 40.800 0.004 0.000 0.934 1203 D HN 0.321 nan 8.370 nan 0.000 0.453 1204 M N -0.085 119.542 119.600 0.044 0.000 2.319 1204 M HA -0.051 4.394 4.480 -0.058 0.000 0.265 1204 M C 1.761 178.095 176.300 0.057 0.000 1.068 1204 M CA 1.045 56.371 55.300 0.044 0.000 1.118 1204 M CB 0.051 32.672 32.600 0.035 0.000 1.395 1204 M HN -0.032 nan 8.290 nan 0.000 0.435 1205 E N -0.124 120.118 120.200 0.071 0.000 2.276 1205 E HA 0.122 4.438 4.350 -0.058 0.000 0.193 1205 E C 0.542 177.207 176.600 0.108 0.000 0.983 1205 E CA 0.172 56.622 56.400 0.083 0.000 0.861 1205 E CB 0.267 30.020 29.700 0.088 0.000 0.817 1205 E HN 0.454 nan 8.360 nan 0.000 0.485 1206 M N 0.512 120.178 119.600 0.110 0.000 2.163 1206 M HA 0.098 4.543 4.480 -0.058 0.000 0.305 1206 M C 0.380 176.769 176.300 0.149 0.000 1.166 1206 M CA -0.581 54.799 55.300 0.134 0.000 1.132 1206 M CB 0.789 33.449 32.600 0.100 0.000 1.413 1206 M HN 0.053 nan 8.290 nan 0.000 0.478 1207 C N 2.786 122.210 119.300 0.206 0.000 2.596 1207 C HA -0.003 4.422 4.460 -0.058 0.000 0.414 1207 C C 1.776 176.874 174.990 0.180 0.000 1.396 1207 C CA -0.075 59.074 59.018 0.217 0.000 1.698 1207 C CB -0.533 27.410 27.740 0.337 0.000 2.572 1207 C HN 0.956 nan 8.230 nan 0.000 0.604 1208 E N 4.815 125.115 120.200 0.166 0.000 2.400 1208 E HA 0.033 4.349 4.350 -0.058 0.000 0.195 1208 E C 0.093 176.844 176.600 0.252 0.000 1.012 1208 E CA 0.362 56.866 56.400 0.174 0.000 0.875 1208 E CB -0.142 29.630 29.700 0.119 0.000 0.859 1208 E HN 0.796 nan 8.360 nan 0.000 0.498 1209 L N 3.312 124.670 121.223 0.225 0.000 2.371 1209 L HA 0.172 4.478 4.340 -0.058 0.000 0.272 1209 L C 0.514 177.522 176.870 0.229 0.000 1.124 1209 L CA -0.806 54.151 54.840 0.196 0.000 0.816 1209 L CB 0.377 42.500 42.059 0.106 0.000 1.129 1209 L HN 0.036 nan 8.230 nan 0.000 0.448 1210 N N 1.539 120.252 118.700 0.022 0.000 2.381 1210 N HA 0.059 4.765 4.740 -0.058 0.000 0.254 1210 N C 0.633 175.986 175.510 -0.261 0.000 1.264 1210 N CA -0.612 52.261 53.050 -0.296 0.000 0.942 1210 N CB 0.529 38.439 38.487 -0.961 0.000 1.190 1210 N HN 0.510 nan 8.380 nan 0.000 0.495 1211 L N -0.550 120.377 121.223 -0.494 0.000 2.042 1211 L HA -0.136 4.170 4.340 -0.058 0.000 0.210 1211 L C 2.077 178.630 176.870 -0.528 0.000 1.076 1211 L CA 1.843 56.169 54.840 -0.856 0.000 0.749 1211 L CB -1.086 40.414 42.059 -0.932 0.000 0.893 1211 L HN 0.857 nan 8.230 nan 0.000 0.432 1212 E N -0.445 119.527 120.200 -0.380 0.000 2.077 1212 E HA -0.248 4.067 4.350 -0.058 0.000 0.193 1212 E C 1.826 178.300 176.600 -0.209 0.000 0.989 1212 E CA 1.407 57.650 56.400 -0.262 0.000 0.800 1212 E CB -0.044 29.528 29.700 -0.214 0.000 0.746 1212 E HN 0.811 nan 8.360 nan 0.000 0.452 1213 E N -0.242 119.844 120.200 -0.190 0.000 2.481 1213 E HA -0.072 4.244 4.350 -0.058 0.000 0.195 1213 E C 1.752 178.284 176.600 -0.114 0.000 1.047 1213 E CA 1.135 57.461 56.400 -0.123 0.000 0.867 1213 E CB -0.023 29.630 29.700 -0.077 0.000 0.858 1213 E HN 0.193 nan 8.360 nan 0.000 0.513 1214 T N -2.125 112.333 114.554 -0.160 0.000 2.942 1214 T HA 0.134 4.449 4.350 -0.058 0.000 0.265 1214 T C 1.814 176.410 174.700 -0.172 0.000 1.062 1214 T CA 0.867 62.880 62.100 -0.145 0.000 1.139 1214 T CB -0.240 68.528 68.868 -0.167 0.000 0.883 1214 T HN 0.403 nan 8.240 nan 0.000 0.468 1215 G N 1.068 109.743 108.800 -0.207 0.000 2.162 1215 G HA2 -0.258 3.668 3.960 -0.058 0.000 0.260 1215 G HA3 -0.258 3.668 3.960 -0.058 0.000 0.260 1215 G C 0.736 175.517 174.900 -0.199 0.000 0.976 1215 G CA 0.439 45.435 45.100 -0.173 0.000 0.655 1215 G HN 0.554 nan 8.290 nan 0.000 0.533 1216 L N 0.803 121.824 121.223 -0.336 0.000 2.131 1216 L HA -0.043 4.262 4.340 -0.058 0.000 0.210 1216 L C 3.147 179.873 176.870 -0.241 0.000 1.092 1216 L CA 2.245 56.837 54.840 -0.413 0.000 0.759 1216 L CB -0.550 40.958 42.059 -0.918 0.000 0.903 1216 L HN 0.551 nan 8.230 nan 0.000 0.435 1217 T N -3.396 111.023 114.554 -0.225 0.000 3.113 1217 T HA -0.107 4.208 4.350 -0.058 0.000 0.263 1217 T C 1.756 176.478 174.700 0.037 0.000 1.143 1217 T CA 0.640 62.766 62.100 0.043 0.000 1.090 1217 T CB -0.140 68.728 68.868 -0.001 0.000 0.922 1217 T HN 0.326 nan 8.240 nan 0.000 0.521 1218 R N -0.183 120.307 120.500 -0.017 0.000 2.365 1218 R HA 0.303 4.609 4.340 -0.058 0.000 0.223 1218 R C 0.248 176.553 176.300 0.009 0.000 0.899 1218 R CA -0.236 55.859 56.100 -0.008 0.000 1.059 1218 R CB 0.293 30.570 30.300 -0.038 0.000 1.086 1218 R HN 0.139 nan 8.270 nan 0.000 0.522 1219 K N 2.140 122.554 120.400 0.023 0.000 2.285 1219 K HA 0.109 4.395 4.320 -0.058 0.000 0.286 1219 K C -0.476 176.176 176.600 0.087 0.000 1.072 1219 K CA -0.311 56.002 56.287 0.043 0.000 0.913 1219 K CB 0.581 33.101 32.500 0.034 0.000 1.067 1219 K HN -0.151 nan 8.250 nan 0.000 0.479 1220 R N 3.038 123.577 120.500 0.065 0.000 2.449 1220 R HA 0.190 4.496 4.340 -0.058 0.000 0.296 1220 R C 0.487 176.838 176.300 0.085 0.000 1.047 1220 R CA 1.446 57.587 56.100 0.069 0.000 1.018 1220 R CB -0.012 30.316 30.300 0.046 0.000 0.962 1220 R HN 0.964 nan 8.270 nan 0.000 0.428 1221 G N 2.373 111.231 108.800 0.097 0.000 2.179 1221 G HA2 -0.383 3.542 3.960 -0.058 0.000 0.260 1221 G HA3 -0.383 3.542 3.960 -0.058 0.000 0.260 1221 G C 0.708 175.698 174.900 0.150 0.000 0.977 1221 G CA 0.427 45.590 45.100 0.104 0.000 0.641 1221 G HN 0.763 nan 8.290 nan 0.000 0.533 1222 A N 0.048 122.990 122.820 0.203 0.000 1.930 1222 A HA 0.411 4.697 4.320 -0.058 0.000 0.215 1222 A C 1.134 178.937 177.584 0.365 0.000 1.176 1222 A CA 1.763 53.990 52.037 0.318 0.000 0.632 1222 A CB -0.130 19.092 19.000 0.370 0.000 0.819 1222 A HN 0.716 nan 8.150 nan 0.000 0.445 1223 E N 0.107 120.454 120.200 0.245 0.000 2.373 1223 E HA 0.424 4.740 4.350 -0.058 0.000 0.267 1223 E C -0.470 176.105 176.600 -0.041 0.000 1.032 1223 E CA -0.194 56.132 56.400 -0.123 0.000 0.889 1223 E CB 0.365 29.928 29.700 -0.229 0.000 0.984 1223 E HN 0.529 nan 8.360 nan 0.000 0.425 1224 I N 0.391 120.918 120.570 -0.072 0.000 3.042 1224 I HA 0.395 4.531 4.170 -0.058 0.000 0.310 1224 I C -0.795 175.324 176.117 0.002 0.000 1.117 1224 I CA -1.360 59.959 61.300 0.031 0.000 1.003 1224 I CB 1.237 39.322 38.000 0.142 0.000 1.228 1224 I HN 0.360 nan 8.210 nan 0.000 0.443 1225 L N 2.953 124.160 121.223 -0.028 0.000 2.439 1225 L HA 0.255 4.560 4.340 -0.058 0.000 0.269 1225 L C -1.446 175.261 176.870 -0.272 0.000 1.179 1225 L CA -1.129 53.655 54.840 -0.093 0.000 0.828 1225 L CB 0.263 42.274 42.059 -0.080 0.000 1.106 1225 L HN 0.474 nan 8.230 nan 0.000 0.467 1226 P HA -0.216 nan 4.420 nan 0.000 0.216 1226 P C 1.411 178.315 177.300 -0.659 0.000 1.154 1226 P CA 1.171 63.581 63.100 -1.151 0.000 0.865 1226 P CB 0.122 31.423 31.700 -0.665 0.000 0.789 1227 R N 0.025 120.331 120.500 -0.323 0.000 2.096 1227 R HA -0.134 4.171 4.340 -0.058 0.000 0.235 1227 R C 2.320 178.539 176.300 -0.136 0.000 1.127 1227 R CA 1.657 57.646 56.100 -0.184 0.000 0.968 1227 R CB -1.208 29.021 30.300 -0.118 0.000 0.861 1227 R HN 0.275 nan 8.270 nan 0.000 0.440 1228 Q N -1.551 118.182 119.800 -0.112 0.000 2.226 1228 Q HA -0.166 4.140 4.340 -0.058 0.000 0.204 1228 Q C 1.702 177.687 176.000 -0.024 0.000 0.975 1228 Q CA 1.585 57.362 55.803 -0.043 0.000 0.866 1228 Q CB -0.160 28.590 28.738 0.020 0.000 0.915 1228 Q HN 0.361 nan 8.270 nan 0.000 0.440 1229 F N 1.213 121.043 119.950 -0.199 0.000 2.179 1229 F HA -0.099 4.393 4.527 -0.058 0.000 0.292 1229 F C 2.130 177.835 175.800 -0.158 0.000 1.089 1229 F CA 0.872 58.776 58.000 -0.160 0.000 1.295 1229 F CB 0.304 39.246 39.000 -0.098 0.000 1.041 1229 F HN -0.079 nan 8.300 nan 0.000 0.487 1230 E N 0.989 121.237 120.200 0.080 0.000 2.077 1230 E HA -0.246 4.070 4.350 -0.058 0.000 0.193 1230 E C 2.029 178.654 176.600 0.042 0.000 0.989 1230 E CA 1.641 58.108 56.400 0.111 0.000 0.800 1230 E CB -0.716 28.988 29.700 0.007 0.000 0.746 1230 E HN 0.745 nan 8.360 nan 0.000 0.452 1231 E N 0.970 121.140 120.200 -0.051 0.000 2.058 1231 E HA -0.185 4.130 4.350 -0.058 0.000 0.194 1231 E C 2.071 178.600 176.600 -0.119 0.000 0.997 1231 E CA 1.220 57.575 56.400 -0.074 0.000 0.801 1231 E CB -0.304 29.343 29.700 -0.089 0.000 0.746 1231 E HN 0.119 nan 8.360 nan 0.000 0.450 1232 I N 0.753 121.191 120.570 -0.219 0.000 2.163 1232 I HA -0.234 3.901 4.170 -0.058 0.000 0.240 1232 I C 2.480 178.439 176.117 -0.264 0.000 1.081 1232 I CA 1.281 62.389 61.300 -0.321 0.000 1.353 1232 I CB -1.794 35.827 38.000 -0.630 0.000 1.054 1232 I HN 0.451 nan 8.210 nan 0.000 0.407 1233 W N 2.668 123.685 121.300 -0.471 0.000 2.302 1233 W HA -0.287 4.338 4.660 -0.059 0.000 0.320 1233 W C 2.353 178.785 176.519 -0.146 0.000 1.241 1233 W CA 2.186 59.343 57.345 -0.313 0.000 1.264 1233 W CB -0.196 29.154 29.460 -0.183 0.000 1.154 1233 W HN 0.296 nan 8.180 nan 0.000 0.483 1234 E N -0.380 119.831 120.200 0.019 0.000 2.051 1234 E HA -0.235 4.081 4.350 -0.058 0.000 0.192 1234 E C 2.253 178.780 176.600 -0.121 0.000 0.991 1234 E CA 1.400 57.774 56.400 -0.043 0.000 0.799 1234 E CB -0.384 29.331 29.700 0.025 0.000 0.748 1234 E HN 0.278 nan 8.360 nan 0.000 0.449 1235 R N -0.045 120.381 120.500 -0.122 0.000 2.120 1235 R HA -0.086 4.219 4.340 -0.058 0.000 0.234 1235 R C 2.105 178.315 176.300 -0.150 0.000 1.123 1235 R CA 1.016 57.042 56.100 -0.122 0.000 0.975 1235 R CB -0.284 29.945 30.300 -0.117 0.000 0.866 1235 R HN 0.249 nan 8.270 nan 0.000 0.446 1236 C N -0.073 119.097 119.300 -0.216 0.000 2.576 1236 C HA 0.190 4.615 4.460 -0.058 0.000 0.267 1236 C C 1.435 176.250 174.990 -0.291 0.000 1.364 1236 C CA 0.457 59.325 59.018 -0.249 0.000 1.723 1236 C CB -0.840 26.712 27.740 -0.313 0.000 1.778 1236 C HN 0.806 nan 8.230 nan 0.000 0.572 1237 G N 0.499 109.134 108.800 -0.275 0.000 2.147 1237 G HA2 -0.201 3.724 3.960 -0.058 0.000 0.244 1237 G HA3 -0.201 3.724 3.960 -0.058 0.000 0.244 1237 G C 0.903 175.585 174.900 -0.363 0.000 1.005 1237 G CA 0.461 45.418 45.100 -0.239 0.000 0.713 1237 G HN 0.565 nan 8.290 nan 0.000 0.515 1238 G N 0.212 108.575 108.800 -0.728 0.000 2.432 1238 G HA2 -0.049 3.876 3.960 -0.058 0.000 0.219 1238 G HA3 -0.049 3.876 3.960 -0.058 0.000 0.219 1238 G C 1.768 176.471 174.900 -0.329 0.000 1.135 1238 G CA 1.315 45.612 45.100 -1.338 0.000 0.767 1238 G HN 0.652 nan 8.290 nan 0.000 0.550 1239 I N 0.148 120.677 120.570 -0.068 0.000 2.202 1239 I HA -0.188 3.947 4.170 -0.058 0.000 0.242 1239 I C 2.950 179.127 176.117 0.100 0.000 1.091 1239 I CA 1.116 62.508 61.300 0.155 0.000 1.368 1239 I CB -0.239 37.830 38.000 0.116 0.000 1.058 1239 I HN 0.128 nan 8.210 nan 0.000 0.410 1240 Q N -0.108 119.710 119.800 0.031 0.000 2.124 1240 Q HA -0.231 4.075 4.340 -0.058 0.000 0.202 1240 Q C 2.019 178.051 176.000 0.053 0.000 0.977 1240 Q CA 1.654 57.474 55.803 0.029 0.000 0.850 1240 Q CB -0.636 28.105 28.738 0.005 0.000 0.901 1240 Q HN 0.549 nan 8.270 nan 0.000 0.429 1241 Y N 0.140 120.401 120.300 -0.064 0.000 2.200 1241 Y HA -0.200 4.315 4.550 -0.059 0.000 0.290 1241 Y C 1.840 177.782 175.900 0.071 0.000 1.137 1241 Y CA 1.083 59.163 58.100 -0.035 0.000 1.163 1241 Y CB -0.149 38.230 38.460 -0.135 0.000 0.988 1241 Y HN 0.191 nan 8.280 nan 0.000 0.518 1242 L N 0.720 122.092 121.223 0.248 0.000 2.005 1242 L HA -0.201 4.104 4.340 -0.058 0.000 0.207 1242 L C 2.501 179.413 176.870 0.070 0.000 1.072 1242 L CA 2.147 57.127 54.840 0.234 0.000 0.744 1242 L CB -1.387 40.922 42.059 0.418 0.000 0.895 1242 L HN 0.399 nan 8.230 nan 0.000 0.433 1243 Q N -0.862 118.981 119.800 0.072 0.000 2.133 1243 Q HA -0.247 4.058 4.340 -0.058 0.000 0.208 1243 Q C 2.062 178.048 176.000 -0.023 0.000 0.991 1243 Q CA 2.459 58.278 55.803 0.026 0.000 0.867 1243 Q CB -0.070 28.686 28.738 0.031 0.000 0.911 1243 Q HN 0.640 nan 8.270 nan 0.000 0.417 1244 S N 0.064 115.725 115.700 -0.065 0.000 2.383 1244 S HA -0.067 4.368 4.470 -0.058 0.000 0.227 1244 S C 1.880 176.399 174.600 -0.135 0.000 1.026 1244 S CA 0.867 59.005 58.200 -0.103 0.000 0.981 1244 S CB -0.167 62.953 63.200 -0.132 0.000 0.818 1244 S HN 0.559 nan 8.310 nan 0.000 0.472 1245 A N 1.057 123.765 122.820 -0.187 0.000 2.014 1245 A HA 0.093 4.379 4.320 -0.058 0.000 0.218 1245 A C 1.985 179.528 177.584 -0.067 0.000 1.163 1245 A CA 0.730 52.676 52.037 -0.151 0.000 0.652 1245 A CB -0.522 18.372 19.000 -0.178 0.000 0.808 1245 A HN 0.466 nan 8.150 nan 0.000 0.449 1246 I N -0.472 120.073 120.570 -0.041 0.000 2.193 1246 I HA -0.227 3.909 4.170 -0.058 0.000 0.240 1246 I C 2.464 178.567 176.117 -0.023 0.000 1.084 1246 I CA 1.505 62.794 61.300 -0.019 0.000 1.365 1246 I CB -0.348 37.651 38.000 -0.002 0.000 1.064 1246 I HN 0.378 nan 8.210 nan 0.000 0.410 1247 E N 0.486 120.670 120.200 -0.027 0.000 2.110 1247 E HA -0.201 4.114 4.350 -0.058 0.000 0.193 1247 E C 2.106 178.690 176.600 -0.027 0.000 0.988 1247 E CA 1.678 58.064 56.400 -0.024 0.000 0.804 1247 E CB -0.151 29.535 29.700 -0.023 0.000 0.745 1247 E HN 0.493 nan 8.360 nan 0.000 0.458 1248 S N 0.252 115.930 115.700 -0.037 0.000 2.607 1248 S HA -0.027 4.408 4.470 -0.058 0.000 0.224 1248 S C 0.772 175.355 174.600 -0.029 0.000 0.969 1248 S CA 0.152 58.331 58.200 -0.035 0.000 0.927 1248 S CB -0.147 63.025 63.200 -0.047 0.000 0.772 1248 S HN 0.210 nan 8.310 nan 0.000 0.533 1249 R N -0.192 120.292 120.500 -0.027 0.000 3.875 1249 R HA -0.223 4.082 4.340 -0.058 0.000 0.321 1249 R C 0.868 177.155 176.300 -0.022 0.000 1.196 1249 R CA 1.224 57.311 56.100 -0.021 0.000 0.868 1249 R CB -2.302 27.988 30.300 -0.017 0.000 1.333 1249 R HN 0.596 nan 8.270 nan 0.000 0.522 1250 Q N 0.132 119.915 119.800 -0.028 0.000 2.269 1250 Q HA 0.187 4.493 4.340 -0.058 0.000 0.201 1250 Q C 0.845 176.834 176.000 -0.018 0.000 0.946 1250 Q CA 0.852 56.641 55.803 -0.024 0.000 0.877 1250 Q CB 0.430 29.149 28.738 -0.031 0.000 0.963 1250 Q HN 0.453 nan 8.270 nan 0.000 0.472 1251 A N 1.504 124.313 122.820 -0.018 0.000 2.440 1251 A HA 0.184 4.469 4.320 -0.058 0.000 0.251 1251 A C -0.198 177.382 177.584 -0.007 0.000 1.089 1251 A CA -0.192 51.843 52.037 -0.003 0.000 0.779 1251 A CB 0.214 19.218 19.000 0.006 0.000 1.022 1251 A HN 0.221 nan 8.150 nan 0.000 0.492 1252 R N 2.547 123.042 120.500 -0.009 0.000 2.491 1252 R HA 0.289 4.594 4.340 -0.058 0.000 0.283 1252 R C -2.501 173.793 176.300 -0.009 0.000 1.072 1252 R CA -1.383 54.705 56.100 -0.020 0.000 1.048 1252 R CB 0.224 30.500 30.300 -0.040 0.000 0.983 1252 R HN 0.418 nan 8.270 nan 0.000 0.450 1253 P HA 0.007 nan 4.420 nan 0.000 0.263 1253 P C -0.992 176.315 177.300 0.011 0.000 1.195 1253 P CA 0.304 63.405 63.100 0.002 0.000 0.762 1253 P CB 1.027 32.727 31.700 0.000 0.000 0.799 1254 T N -0.370 114.199 114.554 0.025 0.000 2.778 1254 T HA 0.230 4.545 4.350 -0.058 0.000 0.293 1254 T C 0.513 175.271 174.700 0.097 0.000 1.144 1254 T CA -0.525 61.605 62.100 0.052 0.000 1.010 1254 T CB 0.408 69.286 68.868 0.017 0.000 1.325 1254 T HN 0.206 nan 8.240 nan 0.000 0.515 1255 Y N 1.043 121.359 120.300 0.025 0.000 2.256 1255 Y HA 0.038 4.551 4.550 -0.061 0.000 0.288 1255 Y C 2.628 178.577 175.900 0.082 0.000 1.155 1255 Y CA 2.251 60.388 58.100 0.062 0.000 1.203 1255 Y CB -0.798 37.717 38.460 0.092 0.000 0.980 1255 Y HN 0.813 nan 8.280 nan 0.000 0.530 1256 A N -0.490 122.442 122.820 0.187 0.000 1.873 1256 A HA -0.184 4.101 4.320 -0.058 0.000 0.215 1256 A C 2.327 179.917 177.584 0.009 0.000 1.186 1256 A CA 2.337 54.433 52.037 0.099 0.000 0.616 1256 A CB -1.507 17.580 19.000 0.145 0.000 0.823 1256 A HN 0.587 nan 8.150 nan 0.000 0.442 1257 T N -1.889 112.677 114.554 0.019 0.000 2.746 1257 T HA 0.026 4.342 4.350 -0.058 0.000 0.267 1257 T C 1.962 176.643 174.700 -0.033 0.000 1.039 1257 T CA 1.733 63.839 62.100 0.010 0.000 1.142 1257 T CB -0.661 68.216 68.868 0.015 0.000 0.866 1257 T HN 0.568 nan 8.240 nan 0.000 0.444 1258 A N 2.168 124.944 122.820 -0.073 0.000 1.902 1258 A HA 0.024 4.309 4.320 -0.058 0.000 0.217 1258 A C 2.533 180.024 177.584 -0.156 0.000 1.181 1258 A CA 1.890 53.862 52.037 -0.109 0.000 0.623 1258 A CB -0.734 18.189 19.000 -0.129 0.000 0.818 1258 A HN 0.433 nan 8.150 nan 0.000 0.443 1259 M N -0.735 118.714 119.600 -0.251 0.000 2.117 1259 M HA -0.043 4.402 4.480 -0.058 0.000 0.262 1259 M C 2.222 178.469 176.300 -0.090 0.000 1.065 1259 M CA 1.190 56.356 55.300 -0.222 0.000 1.114 1259 M CB -1.319 31.105 32.600 -0.294 0.000 1.361 1259 M HN 0.462 nan 8.290 nan 0.000 0.408 1260 L N -0.234 120.963 121.223 -0.044 0.000 2.093 1260 L HA -0.231 4.075 4.340 -0.058 0.000 0.208 1260 L C 2.486 179.354 176.870 -0.004 0.000 1.085 1260 L CA 1.250 56.093 54.840 0.006 0.000 0.755 1260 L CB -0.221 41.868 42.059 0.051 0.000 0.904 1260 L HN 0.413 nan 8.230 nan 0.000 0.435 1261 Q N -0.669 119.121 119.800 -0.017 0.000 2.224 1261 Q HA -0.162 4.144 4.340 -0.058 0.000 0.203 1261 Q C 1.736 177.724 176.000 -0.020 0.000 0.970 1261 Q CA 1.020 56.814 55.803 -0.015 0.000 0.865 1261 Q CB 0.011 28.739 28.738 -0.017 0.000 0.922 1261 Q HN 0.509 nan 8.270 nan 0.000 0.445 1262 N N 0.619 119.299 118.700 -0.034 0.000 2.244 1262 N HA -0.114 4.591 4.740 -0.058 0.000 0.183 1262 N C 1.551 177.050 175.510 -0.019 0.000 1.016 1262 N CA 0.762 53.794 53.050 -0.031 0.000 0.866 1262 N CB -0.063 38.396 38.487 -0.048 0.000 0.980 1262 N HN 0.141 nan 8.380 nan 0.000 0.430 1263 L N 0.167 121.381 121.223 -0.015 0.000 2.109 1263 L HA 0.081 4.387 4.340 -0.058 0.000 0.207 1263 L C 0.776 177.646 176.870 -0.001 0.000 1.086 1263 L CA 0.908 55.745 54.840 -0.004 0.000 0.760 1263 L CB 0.011 42.072 42.059 0.004 0.000 0.910 1263 L HN 0.029 nan 8.230 nan 0.000 0.437 1264 L N 0.000 121.223 121.223 -0.001 0.000 2.949 1264 L HA 0.000 4.305 4.340 -0.058 0.000 0.249 1264 L CA 0.000 54.840 54.840 0.000 0.000 0.813 1264 L CB 0.000 42.061 42.059 0.004 0.000 0.961 1264 L HN 0.000 nan 8.230 nan 0.000 0.502