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 3f7p_1_D DATA FIRST_RESID 1126 DATA SEQUENCE DLGAPQNPNA KAAGSRKIHF NWLPPSGKPM GYRVKYWIQG DSESEAHLLD DATA SEQUENCE SKVPSVELTN LYPYCDYEMK VCAYGAQGEG PYSSLVSCRT HQEVPSEPGR DATA SEQUENCE LAFNVVSSTV TQLSWAEPAE TNGEITAYEV CYGLVNDDNR PIGPMKKVLV DATA SEQUENCE DNPKNRMLLI ENLRESQPYR YTVKARNGAG WGPEREAIIN LATXXXXXXX DATA SEQUENCE XXIIP 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 1126 D HA 0.000 nan 4.640 nan 0.000 0.175 1126 D C 0.000 176.297 176.300 -0.004 0.000 2.045 1126 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1126 D CB 0.000 40.801 40.800 0.002 0.000 0.688 1127 L N 1.104 122.322 121.223 -0.008 0.000 2.309 1127 L HA 0.711 5.102 4.340 0.085 0.000 0.282 1127 L C 1.459 178.327 176.870 -0.003 0.000 1.036 1127 L CA -0.634 54.200 54.840 -0.011 0.000 0.806 1127 L CB 1.745 43.785 42.059 -0.032 0.000 1.220 1127 L HN 0.662 nan 8.230 nan 0.000 0.429 1128 G N 1.318 110.122 108.800 0.007 0.000 2.553 1128 G HA2 0.526 4.537 3.960 0.085 0.000 0.278 1128 G HA3 0.526 4.537 3.960 0.085 0.000 0.278 1128 G C -0.456 174.451 174.900 0.012 0.000 1.349 1128 G CA -0.292 44.816 45.100 0.014 0.000 1.037 1128 G HN 0.730 nan 8.290 nan 0.000 0.508 1129 A N 0.083 122.915 122.820 0.020 0.000 2.331 1129 A HA 0.665 5.036 4.320 0.085 0.000 0.283 1129 A C -2.205 175.395 177.584 0.027 0.000 1.142 1129 A CA -1.204 50.842 52.037 0.015 0.000 0.812 1129 A CB 0.397 19.418 19.000 0.035 0.000 1.074 1129 A HN 0.414 nan 8.150 nan 0.000 0.497 1130 P HA 0.069 nan 4.420 nan 0.000 0.264 1130 P C -0.439 176.888 177.300 0.045 0.000 1.183 1130 P CA 0.562 63.671 63.100 0.015 0.000 0.763 1130 P CB 0.340 31.892 31.700 -0.247 0.000 0.807 1131 Q N 1.899 121.752 119.800 0.087 0.000 2.240 1131 Q HA 0.339 4.730 4.340 0.085 0.000 0.260 1131 Q C 0.062 176.124 176.000 0.103 0.000 1.018 1131 Q CA -0.821 55.031 55.803 0.082 0.000 0.898 1131 Q CB 0.680 29.456 28.738 0.064 0.000 1.301 1131 Q HN 0.305 nan 8.270 nan 0.000 0.469 1132 N N 0.175 118.930 118.700 0.091 0.000 2.727 1132 N HA -0.111 4.680 4.740 0.085 0.000 0.251 1132 N C -2.741 172.849 175.510 0.133 0.000 1.040 1132 N CA -0.062 53.043 53.050 0.090 0.000 0.712 1132 N CB -0.605 37.917 38.487 0.059 0.000 0.912 1132 N HN 0.229 nan 8.380 nan 0.000 0.545 1133 P HA 0.184 nan 4.420 nan 0.000 0.267 1133 P C -0.552 176.935 177.300 0.311 0.000 1.205 1133 P CA 0.304 63.589 63.100 0.308 0.000 0.765 1133 P CB 0.601 32.502 31.700 0.335 0.000 0.828 1134 N N 1.942 120.877 118.700 0.391 0.000 2.500 1134 N HA 0.587 5.378 4.740 0.085 0.000 0.291 1134 N C -1.953 173.783 175.510 0.377 0.000 1.092 1134 N CA -0.532 52.678 53.050 0.267 0.000 0.890 1134 N CB 1.241 39.802 38.487 0.124 0.000 1.466 1134 N HN 0.307 nan 8.380 nan 0.000 0.507 1135 A N 2.813 125.781 122.820 0.246 0.000 2.386 1135 A HA 0.830 5.201 4.320 0.085 0.000 0.311 1135 A C -1.091 176.530 177.584 0.062 0.000 1.068 1135 A CA -0.688 51.457 52.037 0.179 0.000 0.743 1135 A CB 1.055 20.043 19.000 -0.020 0.000 1.258 1135 A HN 0.737 nan 8.150 nan 0.000 0.429 1136 K N 0.909 121.336 120.400 0.044 0.000 2.527 1136 K HA 0.775 5.146 4.320 0.085 0.000 0.260 1136 K C -0.445 176.099 176.600 -0.093 0.000 0.937 1136 K CA -0.473 55.800 56.287 -0.023 0.000 0.826 1136 K CB 1.997 34.493 32.500 -0.006 0.000 1.359 1136 K HN 1.077 nan 8.250 nan 0.000 0.434 1137 A N 1.472 124.171 122.820 -0.203 0.000 2.511 1137 A HA 0.494 4.865 4.320 0.085 0.000 0.242 1137 A C -0.152 177.228 177.584 -0.341 0.000 1.069 1137 A CA 0.164 51.959 52.037 -0.404 0.000 0.763 1137 A CB -0.129 18.344 19.000 -0.879 0.000 1.001 1137 A HN 0.868 nan 8.150 nan 0.000 0.498 1138 A N 2.963 125.629 122.820 -0.258 0.000 2.466 1138 A HA 0.693 5.064 4.320 0.085 0.000 0.291 1138 A C 0.847 178.404 177.584 -0.044 0.000 1.234 1138 A CA 0.420 52.343 52.037 -0.190 0.000 0.752 1138 A CB -0.077 18.660 19.000 -0.437 0.000 1.153 1138 A HN 2.887 nan 8.150 nan 0.000 0.458 1139 G N 1.333 110.198 108.800 0.108 0.000 2.564 1139 G HA2 -0.072 3.939 3.960 0.085 0.000 0.273 1139 G HA3 -0.072 3.939 3.960 0.085 0.000 0.273 1139 G C 0.656 175.623 174.900 0.112 0.000 1.242 1139 G CA 0.236 45.401 45.100 0.107 0.000 0.951 1139 G HN 2.007 nan 8.290 nan 0.000 0.564 1140 S N 0.553 116.287 115.700 0.056 0.000 2.448 1140 S HA 0.497 5.018 4.470 0.085 0.000 0.279 1140 S C 1.219 175.831 174.600 0.019 0.000 1.195 1140 S CA 0.906 59.134 58.200 0.047 0.000 1.051 1140 S CB -0.204 63.015 63.200 0.031 0.000 0.948 1140 S HN 1.096 nan 8.310 nan 0.000 0.493 1141 R N 1.391 121.904 120.500 0.022 0.000 3.770 1141 R HA -0.177 4.214 4.340 0.085 0.000 0.305 1141 R C -0.644 175.614 176.300 -0.070 0.000 1.184 1141 R CA 1.529 57.623 56.100 -0.010 0.000 0.823 1141 R CB -1.907 28.383 30.300 -0.018 0.000 1.285 1141 R HN 0.817 nan 8.270 nan 0.000 0.499 1142 K N -0.417 119.935 120.400 -0.080 0.000 2.536 1142 K HA 0.697 5.067 4.320 0.085 0.000 0.269 1142 K C -0.780 175.744 176.600 -0.128 0.000 0.965 1142 K CA -1.028 55.191 56.287 -0.114 0.000 0.860 1142 K CB 2.131 34.602 32.500 -0.049 0.000 1.423 1142 K HN -0.015 nan 8.250 nan 0.000 0.438 1143 I N 1.646 122.133 120.570 -0.138 0.000 2.498 1143 I HA 0.233 4.454 4.170 0.085 0.000 0.290 1143 I C -0.546 175.608 176.117 0.062 0.000 1.032 1143 I CA -0.848 60.391 61.300 -0.102 0.000 1.073 1143 I CB 1.958 39.829 38.000 -0.216 0.000 1.251 1143 I HN 0.587 nan 8.210 nan 0.000 0.426 1144 H N 5.898 124.932 119.070 -0.060 0.000 2.668 1144 H HA 0.245 4.853 4.556 0.085 0.000 0.303 1144 H C -1.320 174.074 175.328 0.109 0.000 1.074 1144 H CA -0.265 55.781 56.048 -0.003 0.000 1.406 1144 H CB 1.345 31.092 29.762 -0.024 0.000 1.442 1144 H HN 0.277 nan 8.280 nan 0.000 0.482 1145 F N 5.978 125.917 119.950 -0.018 0.000 2.499 1145 F HA 0.214 4.792 4.527 0.085 0.000 0.333 1145 F C -0.999 174.797 175.800 -0.007 0.000 1.138 1145 F CA -1.187 56.840 58.000 0.045 0.000 0.945 1145 F CB 0.625 39.686 39.000 0.101 0.000 1.181 1145 F HN 0.618 nan 8.300 nan 0.000 0.435 1146 N N 3.825 122.388 118.700 -0.227 0.000 2.629 1146 N HA 0.721 5.512 4.740 0.085 0.000 0.279 1146 N C -1.582 173.687 175.510 -0.402 0.000 1.344 1146 N CA -0.659 51.971 53.050 -0.699 0.000 0.789 1146 N CB 1.740 39.872 38.487 -0.593 0.000 1.508 1146 N HN 0.636 nan 8.380 nan 0.000 0.516 1147 W N -1.713 119.328 121.300 -0.431 0.000 2.961 1147 W HA 0.656 5.367 4.660 0.084 0.000 0.368 1147 W C -1.842 174.525 176.519 -0.253 0.000 1.213 1147 W CA -1.201 55.945 57.345 -0.331 0.000 1.173 1147 W CB 0.529 29.736 29.460 -0.421 0.000 1.487 1147 W HN 0.438 nan 8.180 nan 0.000 0.585 1148 L N 3.247 124.525 121.223 0.092 0.000 2.264 1148 L HA 0.631 5.022 4.340 0.085 0.000 0.289 1148 L C -2.467 174.488 176.870 0.142 0.000 1.044 1148 L CA -2.294 52.566 54.840 0.034 0.000 0.807 1148 L CB 0.597 42.679 42.059 0.038 0.000 1.192 1148 L HN 0.118 nan 8.230 nan 0.000 0.425 1149 P HA 0.163 nan 4.420 nan 0.000 0.266 1149 P C -2.540 174.862 177.300 0.171 0.000 1.195 1149 P CA -0.603 62.637 63.100 0.233 0.000 0.768 1149 P CB -0.229 31.587 31.700 0.193 0.000 0.838 1150 P HA 0.064 nan 4.420 nan 0.000 0.274 1150 P C -0.022 177.318 177.300 0.067 0.000 1.237 1150 P CA -0.228 62.932 63.100 0.100 0.000 0.793 1150 P CB 0.364 32.114 31.700 0.083 0.000 0.977 1151 S N 0.760 116.485 115.700 0.042 0.000 2.558 1151 S HA 0.389 4.910 4.470 0.085 0.000 0.291 1151 S C 0.623 175.233 174.600 0.017 0.000 1.306 1151 S CA 1.290 59.507 58.200 0.027 0.000 1.056 1151 S CB -1.236 61.976 63.200 0.019 0.000 0.836 1151 S HN 0.911 nan 8.310 nan 0.000 0.504 1152 G N 3.845 112.651 108.800 0.009 0.000 2.447 1152 G HA2 -0.074 3.937 3.960 0.085 0.000 0.220 1152 G HA3 -0.074 3.937 3.960 0.085 0.000 0.220 1152 G C -1.342 173.551 174.900 -0.010 0.000 1.261 1152 G CA -0.480 44.618 45.100 -0.003 0.000 1.000 1152 G HN 0.764 nan 8.290 nan 0.000 0.515 1153 K N 1.629 122.012 120.400 -0.028 0.000 2.679 1153 K HA 0.418 4.789 4.320 0.085 0.000 0.188 1153 K C -2.654 173.893 176.600 -0.089 0.000 1.055 1153 K CA -1.236 55.025 56.287 -0.043 0.000 1.006 1153 K CB 1.801 34.281 32.500 -0.032 0.000 1.317 1153 K HN 0.312 nan 8.250 nan 0.000 0.584 1154 P HA 0.132 nan 4.420 nan 0.000 0.268 1154 P C 0.418 177.506 177.300 -0.354 0.000 1.204 1154 P CA -0.111 62.810 63.100 -0.298 0.000 0.768 1154 P CB 0.746 32.181 31.700 -0.442 0.000 0.842 1155 M N 0.815 120.185 119.600 -0.383 0.000 2.319 1155 M HA 0.106 4.637 4.480 0.085 0.000 0.265 1155 M C 0.957 176.957 176.300 -0.500 0.000 1.068 1155 M CA 1.366 56.488 55.300 -0.296 0.000 1.118 1155 M CB -0.042 32.514 32.600 -0.072 0.000 1.395 1155 M HN 0.701 nan 8.290 nan 0.000 0.435 1156 G N -1.970 106.161 108.800 -1.116 0.000 2.321 1156 G HA2 0.380 4.391 3.960 0.085 0.000 0.296 1156 G HA3 0.380 4.391 3.960 0.085 0.000 0.296 1156 G C -2.164 171.816 174.900 -1.533 0.000 1.287 1156 G CA -0.900 43.545 45.100 -1.092 0.000 0.846 1156 G HN 0.075 nan 8.290 nan 0.000 0.508 1157 Y N -0.776 119.381 120.300 -0.238 0.000 2.576 1157 Y HA 0.822 5.423 4.550 0.085 0.000 0.346 1157 Y C 0.380 176.401 175.900 0.201 0.000 1.018 1157 Y CA -0.962 57.108 58.100 -0.050 0.000 1.050 1157 Y CB 2.460 40.923 38.460 0.006 0.000 1.280 1157 Y HN 0.553 nan 8.280 nan 0.000 0.474 1158 R N 1.390 122.051 120.500 0.268 0.000 2.409 1158 R HA 0.694 5.085 4.340 0.085 0.000 0.313 1158 R C -2.074 174.354 176.300 0.215 0.000 0.953 1158 R CA -0.558 55.690 56.100 0.247 0.000 0.849 1158 R CB 1.198 31.620 30.300 0.203 0.000 1.171 1158 R HN 0.597 nan 8.270 nan 0.000 0.458 1159 V N 4.699 124.777 119.914 0.273 0.000 2.439 1159 V HA 0.296 4.466 4.120 0.085 0.000 0.282 1159 V C -0.029 176.333 176.094 0.447 0.000 1.039 1159 V CA -0.483 62.025 62.300 0.347 0.000 0.913 1159 V CB 1.505 33.561 31.823 0.388 0.000 0.983 1159 V HN 0.634 nan 8.190 nan 0.000 0.460 1160 K N 4.973 125.659 120.400 0.477 0.000 2.339 1160 K HA 0.539 4.909 4.320 0.085 0.000 0.264 1160 K C -1.416 175.499 176.600 0.526 0.000 0.986 1160 K CA -0.592 55.962 56.287 0.445 0.000 0.866 1160 K CB 1.063 33.747 32.500 0.306 0.000 1.103 1160 K HN 0.724 nan 8.250 nan 0.000 0.441 1161 Y N 1.903 122.427 120.300 0.375 0.000 2.536 1161 Y HA 0.795 5.396 4.550 0.085 0.000 0.347 1161 Y C -1.285 174.936 175.900 0.535 0.000 1.000 1161 Y CA -1.291 56.949 58.100 0.235 0.000 1.051 1161 Y CB 0.880 39.380 38.460 0.066 0.000 1.259 1161 Y HN 0.642 nan 8.280 nan 0.000 0.468 1162 W N 1.452 122.903 121.300 0.252 0.000 3.005 1162 W HA 0.738 5.449 4.660 0.085 0.000 0.343 1162 W C -2.353 174.245 176.519 0.131 0.000 1.243 1162 W CA -1.886 55.557 57.345 0.163 0.000 1.186 1162 W CB 0.585 30.044 29.460 -0.002 0.000 1.453 1162 W HN 0.612 nan 8.180 nan 0.000 0.575 1163 I N 3.070 123.719 120.570 0.131 0.000 2.471 1163 I HA 0.019 4.240 4.170 0.085 0.000 0.286 1163 I C 0.928 177.016 176.117 -0.049 0.000 1.079 1163 I CA -0.449 60.694 61.300 -0.263 0.000 1.398 1163 I CB 1.013 38.861 38.000 -0.255 0.000 1.403 1163 I HN 0.567 nan 8.210 nan 0.000 0.530 1164 Q N 5.553 125.239 119.800 -0.190 0.000 2.308 1164 Q HA 0.055 4.446 4.340 0.085 0.000 0.313 1164 Q C 1.017 177.016 176.000 -0.001 0.000 1.075 1164 Q CA 1.181 56.947 55.803 -0.062 0.000 0.995 1164 Q CB 0.323 28.989 28.738 -0.121 0.000 1.107 1164 Q HN 1.017 nan 8.270 nan 0.000 0.380 1165 G N 3.547 112.395 108.800 0.080 0.000 2.259 1165 G HA2 -0.188 3.823 3.960 0.085 0.000 0.217 1165 G HA3 -0.188 3.823 3.960 0.085 0.000 0.217 1165 G C -0.498 174.424 174.900 0.037 0.000 1.001 1165 G CA 0.023 45.143 45.100 0.034 0.000 0.627 1165 G HN 0.679 nan 8.290 nan 0.000 0.501 1166 D N 1.330 121.783 120.400 0.089 0.000 2.312 1166 D HA 0.571 5.262 4.640 0.085 0.000 0.248 1166 D C 1.005 177.269 176.300 -0.060 0.000 1.086 1166 D CA 0.490 54.509 54.000 0.033 0.000 0.948 1166 D CB 1.390 42.227 40.800 0.063 0.000 1.162 1166 D HN 0.516 nan 8.370 nan 0.000 0.446 1167 S N -0.165 115.440 115.700 -0.159 0.000 2.585 1167 S HA 0.066 4.587 4.470 0.085 0.000 0.273 1167 S C 0.735 175.000 174.600 -0.558 0.000 1.339 1167 S CA -0.633 57.395 58.200 -0.287 0.000 1.028 1167 S CB 0.722 63.797 63.200 -0.208 0.000 0.906 1167 S HN 0.365 nan 8.310 nan 0.000 0.528 1168 E N 0.873 120.617 120.200 -0.760 0.000 2.482 1168 E HA -0.032 4.369 4.350 0.085 0.000 0.200 1168 E C 0.669 176.945 176.600 -0.539 0.000 1.147 1168 E CA 0.208 56.009 56.400 -0.999 0.000 0.912 1168 E CB -0.287 28.847 29.700 -0.942 0.000 0.938 1168 E HN 0.624 nan 8.360 nan 0.000 0.519 1169 S N 0.664 116.136 115.700 -0.381 0.000 2.483 1169 S HA 0.005 4.526 4.470 0.085 0.000 0.221 1169 S C 1.201 175.665 174.600 -0.226 0.000 1.030 1169 S CA 0.085 58.135 58.200 -0.251 0.000 0.925 1169 S CB 0.279 63.367 63.200 -0.186 0.000 0.795 1169 S HN 0.260 nan 8.310 nan 0.000 0.511 1170 E N 1.759 121.820 120.200 -0.231 0.000 2.368 1170 E HA 0.330 4.730 4.350 0.085 0.000 0.188 1170 E C 0.200 176.638 176.600 -0.270 0.000 1.061 1170 E CA -0.324 55.954 56.400 -0.203 0.000 0.933 1170 E CB 0.200 29.835 29.700 -0.109 0.000 1.091 1170 E HN 0.376 nan 8.360 nan 0.000 0.458 1171 A N 1.468 124.125 122.820 -0.272 0.000 2.351 1171 A HA 0.211 4.582 4.320 0.085 0.000 0.257 1171 A C -0.158 177.207 177.584 -0.366 0.000 1.087 1171 A CA -0.313 51.618 52.037 -0.176 0.000 0.798 1171 A CB 0.327 19.256 19.000 -0.119 0.000 1.033 1171 A HN 0.217 nan 8.150 nan 0.000 0.488 1172 H N 0.402 119.323 119.070 -0.248 0.000 2.525 1172 H HA 0.553 5.160 4.556 0.085 0.000 0.340 1172 H C -1.060 174.223 175.328 -0.075 0.000 1.168 1172 H CA -0.353 55.528 56.048 -0.279 0.000 1.247 1172 H CB 1.362 30.750 29.762 -0.623 0.000 1.568 1172 H HN 0.474 nan 8.280 nan 0.000 0.536 1173 L N 2.943 124.283 121.223 0.195 0.000 2.376 1173 L HA 0.366 4.757 4.340 0.085 0.000 0.275 1173 L C -0.600 176.443 176.870 0.287 0.000 0.987 1173 L CA -0.242 54.744 54.840 0.243 0.000 0.828 1173 L CB 1.784 43.940 42.059 0.161 0.000 1.249 1173 L HN 0.245 nan 8.230 nan 0.000 0.409 1174 L N 2.277 123.706 121.223 0.343 0.000 2.329 1174 L HA 0.478 4.869 4.340 0.085 0.000 0.279 1174 L C -0.679 176.345 176.870 0.256 0.000 1.014 1174 L CA -0.514 54.501 54.840 0.291 0.000 0.814 1174 L CB 2.447 44.690 42.059 0.306 0.000 1.257 1174 L HN 0.543 nan 8.230 nan 0.000 0.424 1175 D N 1.287 121.816 120.400 0.215 0.000 2.229 1175 D HA 0.492 5.182 4.640 0.085 0.000 0.249 1175 D C -0.938 175.510 176.300 0.248 0.000 1.027 1175 D CA 0.086 54.227 54.000 0.235 0.000 0.923 1175 D CB 1.702 42.612 40.800 0.183 0.000 1.174 1175 D HN 0.337 nan 8.370 nan 0.000 0.443 1176 S N 1.196 117.081 115.700 0.307 0.000 2.541 1176 S HA 0.320 4.841 4.470 0.085 0.000 0.271 1176 S C -0.108 174.655 174.600 0.271 0.000 1.133 1176 S CA -0.751 57.618 58.200 0.282 0.000 0.876 1176 S CB 1.185 64.590 63.200 0.342 0.000 1.105 1176 S HN 0.387 nan 8.310 nan 0.000 0.470 1177 K N 1.276 121.782 120.400 0.177 0.000 2.361 1177 K HA 0.199 4.570 4.320 0.085 0.000 0.194 1177 K C 0.749 177.432 176.600 0.140 0.000 1.032 1177 K CA 0.631 56.983 56.287 0.107 0.000 1.048 1177 K CB 0.021 32.560 32.500 0.065 0.000 0.842 1177 K HN 0.597 nan 8.250 nan 0.000 0.526 1178 V N -1.547 118.470 119.914 0.171 0.000 2.919 1178 V HA 0.467 4.637 4.120 0.085 0.000 0.316 1178 V C -2.577 173.508 176.094 -0.016 0.000 1.077 1178 V CA -2.435 59.919 62.300 0.088 0.000 0.977 1178 V CB 2.035 33.829 31.823 -0.049 0.000 1.039 1178 V HN -0.243 nan 8.190 nan 0.000 0.441 1179 P HA 0.155 nan 4.420 nan 0.000 0.285 1179 P C 0.010 176.113 177.300 -1.994 0.000 1.521 1179 P CA 0.693 63.058 63.100 -1.224 0.000 0.792 1179 P CB -0.520 30.664 31.700 -0.859 0.000 1.613 1180 S N -2.552 112.384 115.700 -1.274 0.000 2.625 1180 S HA 0.736 5.256 4.470 0.085 0.000 0.271 1180 S C -1.312 173.020 174.600 -0.447 0.000 1.161 1180 S CA -0.850 56.692 58.200 -1.097 0.000 0.820 1180 S CB 2.028 64.830 63.200 -0.663 0.000 1.137 1180 S HN -0.122 nan 8.310 nan 0.000 0.470 1181 V N 0.050 119.824 119.914 -0.234 0.000 3.147 1181 V HA 0.547 4.718 4.120 0.085 0.000 0.299 1181 V C -1.783 174.262 176.094 -0.081 0.000 1.302 1181 V CA -0.488 61.794 62.300 -0.029 0.000 1.015 1181 V CB 2.182 34.131 31.823 0.210 0.000 1.086 1181 V HN 1.057 nan 8.190 nan 0.000 0.437 1182 E N 4.541 124.678 120.200 -0.104 0.000 2.092 1182 E HA 0.452 4.852 4.350 0.085 0.000 0.271 1182 E C -1.028 175.504 176.600 -0.113 0.000 0.919 1182 E CA -0.491 55.840 56.400 -0.114 0.000 0.760 1182 E CB 1.414 31.044 29.700 -0.116 0.000 1.106 1182 E HN 0.527 nan 8.360 nan 0.000 0.408 1183 L N 4.138 125.249 121.223 -0.187 0.000 2.369 1183 L HA 0.197 4.588 4.340 0.085 0.000 0.279 1183 L C 0.800 177.508 176.870 -0.271 0.000 1.108 1183 L CA -0.107 54.501 54.840 -0.387 0.000 0.852 1183 L CB 0.030 41.678 42.059 -0.685 0.000 1.169 1183 L HN 0.529 nan 8.230 nan 0.000 0.452 1184 T N -0.920 113.515 114.554 -0.198 0.000 2.905 1184 T HA 0.372 4.773 4.350 0.085 0.000 0.283 1184 T C 0.489 175.117 174.700 -0.120 0.000 1.031 1184 T CA -0.827 61.197 62.100 -0.127 0.000 1.002 1184 T CB 1.477 70.306 68.868 -0.065 0.000 1.200 1184 T HN 0.555 nan 8.240 nan 0.000 0.560 1185 N N 0.141 118.784 118.700 -0.095 0.000 2.740 1185 N HA -0.117 4.674 4.740 0.085 0.000 0.248 1185 N C -0.688 174.738 175.510 -0.141 0.000 1.062 1185 N CA 0.454 53.442 53.050 -0.103 0.000 0.704 1185 N CB -1.666 36.773 38.487 -0.080 0.000 0.968 1185 N HN 0.671 nan 8.380 nan 0.000 0.547 1186 L N -0.500 120.643 121.223 -0.134 0.000 2.387 1186 L HA 0.440 4.831 4.340 0.085 0.000 0.266 1186 L C 0.726 177.595 176.870 -0.001 0.000 1.059 1186 L CA -0.997 53.803 54.840 -0.067 0.000 0.801 1186 L CB 0.363 42.269 42.059 -0.254 0.000 1.223 1186 L HN -0.046 nan 8.230 nan 0.000 0.456 1187 Y N 0.666 121.126 120.300 0.266 0.000 2.425 1187 Y HA 0.160 4.761 4.550 0.084 0.000 0.331 1187 Y C -1.906 174.113 175.900 0.198 0.000 1.157 1187 Y CA -1.677 56.543 58.100 0.201 0.000 1.372 1187 Y CB -0.113 38.454 38.460 0.178 0.000 1.253 1187 Y HN 0.306 nan 8.280 nan 0.000 0.536 1188 P HA -0.107 nan 4.420 nan 0.000 0.267 1188 P C -0.737 176.751 177.300 0.313 0.000 1.200 1188 P CA 0.192 63.441 63.100 0.249 0.000 0.772 1188 P CB 0.122 31.940 31.700 0.196 0.000 0.855 1189 Y N -0.057 120.316 120.300 0.121 0.000 3.037 1189 Y HA -0.263 4.340 4.550 0.088 0.000 0.204 1189 Y C -0.567 175.382 175.900 0.082 0.000 1.275 1189 Y CA 0.186 58.339 58.100 0.088 0.000 1.066 1189 Y CB -1.407 37.090 38.460 0.061 0.000 1.305 1189 Y HN 0.487 nan 8.280 nan 0.000 0.499 1190 C N 2.722 122.045 119.300 0.039 0.000 2.482 1190 C HA 0.509 5.020 4.460 0.085 0.000 0.317 1190 C C -0.475 174.485 174.990 -0.050 0.000 1.197 1190 C CA -0.973 58.029 59.018 -0.026 0.000 1.432 1190 C CB 0.691 28.495 27.740 0.106 0.000 2.062 1190 C HN 0.484 nan 8.230 nan 0.000 0.471 1191 D N 3.548 123.835 120.400 -0.189 0.000 2.312 1191 D HA 0.333 5.023 4.640 0.085 0.000 0.252 1191 D C -0.922 175.220 176.300 -0.262 0.000 1.150 1191 D CA 0.662 54.565 54.000 -0.161 0.000 0.870 1191 D CB 0.633 41.329 40.800 -0.173 0.000 1.153 1191 D HN 0.572 nan 8.370 nan 0.000 0.457 1192 Y N 0.788 120.994 120.300 -0.157 0.000 2.446 1192 Y HA 0.252 4.852 4.550 0.084 0.000 0.345 1192 Y C 0.797 176.475 175.900 -0.370 0.000 0.984 1192 Y CA -0.735 57.240 58.100 -0.208 0.000 1.058 1192 Y CB 1.763 40.142 38.460 -0.135 0.000 1.220 1192 Y HN 0.144 nan 8.280 nan 0.000 0.455 1193 E N 4.712 124.601 120.200 -0.518 0.000 2.212 1193 E HA 0.667 5.068 4.350 0.085 0.000 0.270 1193 E C -0.854 175.148 176.600 -0.997 0.000 0.956 1193 E CA -0.928 54.981 56.400 -0.819 0.000 0.825 1193 E CB 2.394 31.434 29.700 -1.100 0.000 1.167 1193 E HN 0.636 nan 8.360 nan 0.000 0.400 1194 M N 0.008 119.157 119.600 -0.751 0.000 2.471 1194 M HA 0.522 5.053 4.480 0.085 0.000 0.284 1194 M C -1.819 174.333 176.300 -0.247 0.000 1.203 1194 M CA -0.966 54.021 55.300 -0.523 0.000 0.915 1194 M CB 2.507 34.746 32.600 -0.601 0.000 1.734 1194 M HN 0.455 nan 8.290 nan 0.000 0.485 1195 K N 0.868 121.315 120.400 0.078 0.000 2.495 1195 K HA 0.909 5.280 4.320 0.085 0.000 0.268 1195 K C -1.889 174.973 176.600 0.437 0.000 1.008 1195 K CA -1.027 55.428 56.287 0.281 0.000 0.882 1195 K CB 2.981 35.632 32.500 0.252 0.000 1.443 1195 K HN 0.608 nan 8.250 nan 0.000 0.447 1196 V N 0.268 120.384 119.914 0.338 0.000 2.971 1196 V HA 0.689 4.860 4.120 0.085 0.000 0.309 1196 V C -1.509 174.482 176.094 -0.172 0.000 1.130 1196 V CA -0.412 61.880 62.300 -0.013 0.000 0.964 1196 V CB 1.567 32.901 31.823 -0.815 0.000 1.029 1196 V HN 1.158 nan 8.190 nan 0.000 0.427 1197 C N 4.437 123.512 119.300 -0.375 0.000 2.802 1197 C HA 1.015 5.526 4.460 0.085 0.000 0.307 1197 C C 0.139 175.024 174.990 -0.175 0.000 1.222 1197 C CA -0.181 58.556 59.018 -0.469 0.000 1.580 1197 C CB 0.844 27.931 27.740 -1.087 0.000 2.119 1197 C HN 1.688 nan 8.230 nan 0.000 0.479 1198 A N 1.578 124.335 122.820 -0.104 0.000 2.306 1198 A HA 0.932 5.303 4.320 0.085 0.000 0.330 1198 A C -0.915 176.581 177.584 -0.146 0.000 1.146 1198 A CA -0.486 51.452 52.037 -0.165 0.000 0.827 1198 A CB 0.682 19.606 19.000 -0.128 0.000 1.178 1198 A HN 1.803 nan 8.150 nan 0.000 0.490 1199 Y N -1.323 118.843 120.300 -0.223 0.000 2.609 1199 Y HA 0.885 5.486 4.550 0.085 0.000 0.342 1199 Y C 0.256 176.065 175.900 -0.151 0.000 1.058 1199 Y CA -0.588 57.420 58.100 -0.154 0.000 1.055 1199 Y CB 0.992 39.381 38.460 -0.118 0.000 1.292 1199 Y HN 1.230 nan 8.280 nan 0.000 0.476 1200 G N -0.067 108.803 108.800 0.118 0.000 2.512 1200 G HA2 0.410 4.421 3.960 0.085 0.000 0.186 1200 G HA3 0.410 4.421 3.960 0.085 0.000 0.186 1200 G C 0.290 175.223 174.900 0.056 0.000 1.189 1200 G CA -0.203 44.925 45.100 0.046 0.000 0.994 1200 G HN 1.156 nan 8.290 nan 0.000 0.506 1201 A N -0.727 122.102 122.820 0.016 0.000 1.948 1201 A HA -0.044 4.327 4.320 0.085 0.000 0.220 1201 A C 1.888 179.480 177.584 0.014 0.000 1.177 1201 A CA 2.520 54.565 52.037 0.013 0.000 0.636 1201 A CB -0.386 18.615 19.000 0.001 0.000 0.815 1201 A HN 0.488 nan 8.150 nan 0.000 0.449 1202 Q N -1.451 118.355 119.800 0.011 0.000 2.189 1202 Q HA 0.404 4.795 4.340 0.085 0.000 0.221 1202 Q C 0.619 176.627 176.000 0.013 0.000 0.848 1202 Q CA 0.247 56.056 55.803 0.009 0.000 1.007 1202 Q CB -0.043 28.697 28.738 0.003 0.000 1.116 1202 Q HN 0.848 nan 8.270 nan 0.000 0.481 1203 G N 0.782 109.598 108.800 0.026 0.000 2.508 1203 G HA2 -0.237 3.774 3.960 0.085 0.000 0.220 1203 G HA3 -0.237 3.774 3.960 0.085 0.000 0.220 1203 G C -0.839 174.090 174.900 0.049 0.000 1.287 1203 G CA -0.724 44.393 45.100 0.027 0.000 0.916 1203 G HN 0.339 nan 8.290 nan 0.000 0.574 1204 E N 0.344 120.561 120.200 0.028 0.000 2.266 1204 E HA 0.516 4.917 4.350 0.085 0.000 0.277 1204 E C 0.751 177.344 176.600 -0.013 0.000 1.018 1204 E CA 0.115 56.528 56.400 0.021 0.000 0.840 1204 E CB 1.313 31.008 29.700 -0.008 0.000 1.082 1204 E HN 0.839 nan 8.360 nan 0.000 0.395 1205 G N 2.576 111.350 108.800 -0.044 0.000 2.552 1205 G HA2 0.438 4.449 3.960 0.085 0.000 0.318 1205 G HA3 0.438 4.449 3.960 0.085 0.000 0.318 1205 G C -2.481 172.372 174.900 -0.078 0.000 1.240 1205 G CA -1.208 43.864 45.100 -0.046 0.000 1.002 1205 G HN 0.298 nan 8.290 nan 0.000 0.493 1206 P HA 0.108 nan 4.420 nan 0.000 0.270 1206 P C -0.903 176.376 177.300 -0.035 0.000 1.227 1206 P CA 0.002 63.111 63.100 0.014 0.000 0.788 1206 P CB 0.299 32.026 31.700 0.044 0.000 0.926 1207 Y N -0.340 119.981 120.300 0.035 0.000 2.301 1207 Y HA 0.198 4.799 4.550 0.085 0.000 0.328 1207 Y C 1.640 177.560 175.900 0.033 0.000 1.242 1207 Y CA 0.204 58.326 58.100 0.036 0.000 1.323 1207 Y CB 0.529 39.026 38.460 0.062 0.000 1.266 1207 Y HN 0.338 nan 8.280 nan 0.000 0.527 1208 S N 0.897 116.714 115.700 0.194 0.000 2.606 1208 S HA 0.226 4.747 4.470 0.085 0.000 0.257 1208 S C 0.032 174.732 174.600 0.166 0.000 1.327 1208 S CA -0.694 57.586 58.200 0.134 0.000 0.984 1208 S CB 0.327 63.581 63.200 0.091 0.000 0.941 1208 S HN 0.685 nan 8.310 nan 0.000 0.576 1209 S N 1.135 116.912 115.700 0.128 0.000 2.584 1209 S HA 0.313 4.834 4.470 0.085 0.000 0.270 1209 S C 0.170 174.840 174.600 0.118 0.000 1.346 1209 S CA -0.985 57.283 58.200 0.112 0.000 1.018 1209 S CB -0.210 63.042 63.200 0.087 0.000 0.899 1209 S HN 0.604 nan 8.310 nan 0.000 0.542 1210 L N 1.694 122.970 121.223 0.089 0.000 2.416 1210 L HA 0.442 4.833 4.340 0.085 0.000 0.272 1210 L C 0.190 177.064 176.870 0.007 0.000 1.161 1210 L CA 0.034 54.902 54.840 0.047 0.000 0.845 1210 L CB 0.997 43.086 42.059 0.049 0.000 1.119 1210 L HN 0.703 nan 8.230 nan 0.000 0.464 1211 V N 3.396 123.271 119.914 -0.066 0.000 2.604 1211 V HA 0.565 4.736 4.120 0.085 0.000 0.305 1211 V C -0.086 175.893 176.094 -0.192 0.000 1.043 1211 V CA -0.265 61.983 62.300 -0.087 0.000 0.888 1211 V CB 2.349 34.161 31.823 -0.018 0.000 0.995 1211 V HN 0.934 nan 8.190 nan 0.000 0.429 1212 S N 4.745 120.363 115.700 -0.137 0.000 2.501 1212 S HA 0.748 5.269 4.470 0.085 0.000 0.301 1212 S C -0.881 173.648 174.600 -0.119 0.000 1.096 1212 S CA -0.496 57.613 58.200 -0.151 0.000 1.063 1212 S CB 1.388 64.521 63.200 -0.113 0.000 1.042 1212 S HN 1.064 nan 8.310 nan 0.000 0.494 1213 C N 3.393 122.625 119.300 -0.113 0.000 2.985 1213 C HA 0.675 5.186 4.460 0.085 0.000 0.332 1213 C C -0.843 174.120 174.990 -0.045 0.000 1.164 1213 C CA -0.704 58.263 59.018 -0.085 0.000 1.347 1213 C CB 1.194 28.868 27.740 -0.109 0.000 1.764 1213 C HN 1.089 nan 8.230 nan 0.000 0.489 1214 R N 3.057 123.521 120.500 -0.059 0.000 2.460 1214 R HA 0.672 5.063 4.340 0.085 0.000 0.303 1214 R C 0.331 176.597 176.300 -0.058 0.000 0.968 1214 R CA 0.054 56.125 56.100 -0.049 0.000 0.889 1214 R CB 1.583 31.812 30.300 -0.118 0.000 1.123 1214 R HN 0.918 nan 8.270 nan 0.000 0.455 1215 T N 0.298 114.857 114.554 0.009 0.000 2.828 1215 T HA 0.170 4.571 4.350 0.085 0.000 0.290 1215 T C 0.515 175.242 174.700 0.046 0.000 1.019 1215 T CA -0.341 61.743 62.100 -0.027 0.000 1.031 1215 T CB 0.676 69.591 68.868 0.077 0.000 1.001 1215 T HN 0.665 nan 8.240 nan 0.000 0.531 1216 H N -0.159 118.959 119.070 0.080 0.000 2.309 1216 H HA 0.316 4.923 4.556 0.085 0.000 0.341 1216 H C 0.666 176.069 175.328 0.126 0.000 1.677 1216 H CA -0.861 55.242 56.048 0.092 0.000 1.440 1216 H CB 0.488 30.272 29.762 0.037 0.000 1.693 1216 H HN 0.565 nan 8.280 nan 0.000 0.608 1217 Q N 0.447 120.390 119.800 0.238 0.000 2.215 1217 Q HA 0.265 4.656 4.340 0.085 0.000 0.256 1217 Q C -0.647 175.393 176.000 0.067 0.000 0.972 1217 Q CA -0.788 55.085 55.803 0.116 0.000 0.889 1217 Q CB 1.856 30.593 28.738 -0.001 0.000 1.281 1217 Q HN 0.478 nan 8.270 nan 0.000 0.456 1218 E N 0.866 121.093 120.200 0.045 0.000 2.277 1218 E HA 0.263 4.664 4.350 0.085 0.000 0.266 1218 E C -0.696 175.901 176.600 -0.006 0.000 0.901 1218 E CA -0.709 55.708 56.400 0.027 0.000 0.782 1218 E CB 2.190 31.921 29.700 0.052 0.000 1.228 1218 E HN 0.510 nan 8.360 nan 0.000 0.424 1219 V N -0.195 119.714 119.914 -0.008 0.000 2.928 1219 V HA 0.127 4.298 4.120 0.085 0.000 0.307 1219 V C -2.290 173.804 176.094 0.000 0.000 1.105 1219 V CA -1.054 61.235 62.300 -0.019 0.000 1.223 1219 V CB -0.519 31.312 31.823 0.013 0.000 0.930 1219 V HN 0.466 nan 8.190 nan 0.000 0.499 1220 P HA 0.267 nan 4.420 nan 0.000 0.273 1220 P C -0.007 177.324 177.300 0.051 0.000 1.250 1220 P CA -0.186 62.922 63.100 0.013 0.000 0.793 1220 P CB 0.422 32.117 31.700 -0.010 0.000 1.011 1221 S N -0.820 114.920 115.700 0.067 0.000 2.652 1221 S HA 0.233 4.754 4.470 0.085 0.000 0.267 1221 S C 0.035 174.690 174.600 0.091 0.000 1.201 1221 S CA -0.516 57.730 58.200 0.077 0.000 0.996 1221 S CB -0.286 62.961 63.200 0.079 0.000 1.054 1221 S HN 0.297 nan 8.310 nan 0.000 0.561 1222 E N 2.224 122.476 120.200 0.086 0.000 2.442 1222 E HA 0.226 4.627 4.350 0.085 0.000 0.262 1222 E C -2.244 174.425 176.600 0.115 0.000 1.004 1222 E CA -0.892 55.562 56.400 0.091 0.000 0.928 1222 E CB -0.083 29.661 29.700 0.073 0.000 0.937 1222 E HN 0.407 nan 8.360 nan 0.000 0.446 1223 P HA 0.005 nan 4.420 nan 0.000 0.270 1223 P C -0.028 177.354 177.300 0.136 0.000 1.227 1223 P CA -0.029 63.173 63.100 0.172 0.000 0.788 1223 P CB 0.501 32.244 31.700 0.071 0.000 0.926 1224 G N 1.159 110.059 108.800 0.165 0.000 2.664 1224 G HA2 0.118 4.129 3.960 0.085 0.000 0.242 1224 G HA3 0.118 4.129 3.960 0.085 0.000 0.242 1224 G C -0.095 174.867 174.900 0.103 0.000 1.225 1224 G CA -0.560 44.611 45.100 0.118 0.000 0.849 1224 G HN 0.625 nan 8.290 nan 0.000 0.581 1225 R N 0.893 121.438 120.500 0.075 0.000 2.619 1225 R HA -0.018 4.373 4.340 0.085 0.000 0.268 1225 R C -0.448 175.882 176.300 0.050 0.000 0.990 1225 R CA 0.100 56.241 56.100 0.067 0.000 1.092 1225 R CB 0.028 30.364 30.300 0.062 0.000 0.935 1225 R HN 0.315 nan 8.270 nan 0.000 0.415 1226 L N 2.294 123.540 121.223 0.037 0.000 2.367 1226 L HA 0.372 4.763 4.340 0.085 0.000 0.275 1226 L C 0.527 177.278 176.870 -0.198 0.000 1.129 1226 L CA -0.483 54.298 54.840 -0.099 0.000 0.839 1226 L CB 1.117 43.093 42.059 -0.137 0.000 1.133 1226 L HN 0.785 nan 8.230 nan 0.000 0.453 1227 A N 4.004 126.614 122.820 -0.349 0.000 2.330 1227 A HA 0.801 5.172 4.320 0.085 0.000 0.327 1227 A C -1.077 176.197 177.584 -0.517 0.000 1.155 1227 A CA -0.372 51.507 52.037 -0.264 0.000 0.803 1227 A CB 0.643 19.559 19.000 -0.140 0.000 1.208 1227 A HN 0.511 nan 8.150 nan 0.000 0.477 1228 F N 1.421 121.323 119.950 -0.081 0.000 2.449 1228 F HA 0.379 4.957 4.527 0.084 0.000 0.342 1228 F C 0.096 175.845 175.800 -0.085 0.000 1.127 1228 F CA -0.601 57.330 58.000 -0.115 0.000 0.975 1228 F CB 2.059 40.970 39.000 -0.149 0.000 1.146 1228 F HN 0.495 nan 8.300 nan 0.000 0.444 1229 N N 2.235 120.965 118.700 0.049 0.000 2.527 1229 N HA 0.308 5.099 4.740 0.085 0.000 0.236 1229 N C -0.920 174.607 175.510 0.029 0.000 0.999 1229 N CA -0.266 52.797 53.050 0.022 0.000 0.935 1229 N CB 1.330 39.804 38.487 -0.022 0.000 1.132 1229 N HN 0.249 nan 8.380 nan 0.000 0.511 1230 V N 2.935 122.869 119.914 0.033 0.000 2.450 1230 V HA 0.000 4.171 4.120 0.085 0.000 0.281 1230 V C 1.360 177.457 176.094 0.005 0.000 1.019 1230 V CA 0.067 62.378 62.300 0.017 0.000 1.062 1230 V CB 0.550 32.380 31.823 0.011 0.000 0.979 1230 V HN 0.450 nan 8.190 nan 0.000 0.477 1231 V N 3.524 123.437 119.914 -0.001 0.000 2.825 1231 V HA 0.113 4.284 4.120 0.085 0.000 0.246 1231 V C 0.910 177.003 176.094 -0.003 0.000 1.068 1231 V CA 1.311 63.608 62.300 -0.005 0.000 1.088 1231 V CB 0.165 31.981 31.823 -0.011 0.000 0.733 1231 V HN 1.004 nan 8.190 nan 0.000 0.468 1232 S N -1.314 114.386 115.700 -0.001 0.000 2.683 1232 S HA 0.152 4.673 4.470 0.085 0.000 0.269 1232 S C 0.715 175.319 174.600 0.005 0.000 1.165 1232 S CA 0.249 58.450 58.200 0.002 0.000 0.840 1232 S CB 0.973 64.174 63.200 0.002 0.000 1.169 1232 S HN 0.348 nan 8.310 nan 0.000 0.490 1233 S N -0.188 115.518 115.700 0.010 0.000 2.547 1233 S HA 0.048 4.569 4.470 0.085 0.000 0.235 1233 S C 1.273 175.888 174.600 0.024 0.000 0.980 1233 S CA 1.389 59.600 58.200 0.019 0.000 0.941 1233 S CB -1.026 62.187 63.200 0.021 0.000 0.763 1233 S HN 1.550 nan 8.310 nan 0.000 0.532 1234 T N -2.268 112.294 114.554 0.013 0.000 3.058 1234 T HA 0.495 4.896 4.350 0.085 0.000 0.278 1234 T C -0.018 174.671 174.700 -0.018 0.000 0.974 1234 T CA -0.276 61.828 62.100 0.007 0.000 0.893 1234 T CB 0.318 69.196 68.868 0.016 0.000 1.138 1234 T HN 0.145 nan 8.240 nan 0.000 0.529 1235 V N 1.150 121.054 119.914 -0.017 0.000 2.789 1235 V HA 0.823 4.994 4.120 0.085 0.000 0.311 1235 V C -0.559 175.522 176.094 -0.022 0.000 1.073 1235 V CA -0.544 61.740 62.300 -0.027 0.000 0.921 1235 V CB 1.864 33.676 31.823 -0.018 0.000 1.009 1235 V HN 0.428 nan 8.190 nan 0.000 0.426 1236 T N 2.772 117.307 114.554 -0.031 0.000 2.894 1236 T HA 0.418 4.819 4.350 0.085 0.000 0.309 1236 T C -1.463 173.221 174.700 -0.027 0.000 1.208 1236 T CA -0.426 61.667 62.100 -0.011 0.000 1.016 1236 T CB 2.076 70.955 68.868 0.018 0.000 1.192 1236 T HN 0.743 nan 8.240 nan 0.000 0.491 1237 Q N 3.520 123.304 119.800 -0.026 0.000 2.466 1237 Q HA 0.482 4.873 4.340 0.085 0.000 0.242 1237 Q C -0.968 174.956 176.000 -0.126 0.000 1.046 1237 Q CA -0.788 54.974 55.803 -0.067 0.000 0.841 1237 Q CB 0.748 29.446 28.738 -0.067 0.000 1.193 1237 Q HN 0.598 nan 8.270 nan 0.000 0.508 1238 L N 3.336 124.464 121.223 -0.159 0.000 2.380 1238 L HA 0.481 4.872 4.340 0.085 0.000 0.273 1238 L C -0.814 175.934 176.870 -0.203 0.000 1.138 1238 L CA 0.612 55.268 54.840 -0.307 0.000 0.832 1238 L CB 1.307 43.235 42.059 -0.219 0.000 1.124 1238 L HN 0.616 nan 8.230 nan 0.000 0.454 1239 S N 3.434 118.972 115.700 -0.270 0.000 2.541 1239 S HA 0.838 5.359 4.470 0.085 0.000 0.271 1239 S C -1.354 173.166 174.600 -0.133 0.000 1.133 1239 S CA -0.754 57.255 58.200 -0.318 0.000 0.876 1239 S CB 0.899 63.889 63.200 -0.349 0.000 1.105 1239 S HN 0.852 nan 8.310 nan 0.000 0.470 1240 W N 0.678 121.826 121.300 -0.254 0.000 3.062 1240 W HA 0.909 5.606 4.660 0.061 0.000 0.336 1240 W C -0.625 175.784 176.519 -0.184 0.000 1.224 1240 W CA -1.080 56.135 57.345 -0.218 0.000 1.159 1240 W CB 0.841 30.164 29.460 -0.230 0.000 1.454 1240 W HN 0.864 nan 8.180 nan 0.000 0.569 1241 A N 0.980 123.845 122.820 0.076 0.000 2.279 1241 A HA 0.451 4.822 4.320 0.085 0.000 0.303 1241 A C -0.163 177.529 177.584 0.181 0.000 1.108 1241 A CA -0.690 51.365 52.037 0.030 0.000 0.830 1241 A CB 0.763 19.784 19.000 0.036 0.000 1.106 1241 A HN 0.772 nan 8.150 nan 0.000 0.493 1242 E N 0.735 121.026 120.200 0.152 0.000 2.413 1242 E HA 0.167 4.568 4.350 0.085 0.000 0.263 1242 E C -2.130 174.600 176.600 0.216 0.000 1.015 1242 E CA -1.419 55.140 56.400 0.265 0.000 0.916 1242 E CB 0.211 30.028 29.700 0.195 0.000 0.947 1242 E HN 0.306 nan 8.360 nan 0.000 0.440 1243 P HA -0.110 nan 4.420 nan 0.000 0.263 1243 P C -0.419 176.951 177.300 0.117 0.000 1.175 1243 P CA 0.369 63.568 63.100 0.164 0.000 0.761 1243 P CB 0.714 32.502 31.700 0.147 0.000 0.794 1244 A N 3.584 126.463 122.820 0.098 0.000 1.972 1244 A HA -0.148 4.223 4.320 0.085 0.000 0.219 1244 A C 0.533 178.164 177.584 0.078 0.000 1.169 1244 A CA 1.440 53.525 52.037 0.080 0.000 0.635 1244 A CB -0.470 18.573 19.000 0.073 0.000 0.810 1244 A HN 0.659 nan 8.150 nan 0.000 0.446 1245 E N -0.524 119.726 120.200 0.084 0.000 2.207 1245 E HA 0.274 4.675 4.350 0.085 0.000 0.250 1245 E C 0.710 177.353 176.600 0.073 0.000 0.890 1245 E CA 0.240 56.692 56.400 0.086 0.000 0.749 1245 E CB 1.188 30.947 29.700 0.099 0.000 1.193 1245 E HN 0.434 nan 8.360 nan 0.000 0.423 1246 T N 0.228 114.818 114.554 0.060 0.000 2.857 1246 T HA -0.152 4.248 4.350 0.085 0.000 0.266 1246 T C 1.000 175.698 174.700 -0.004 0.000 1.048 1246 T CA 0.600 62.711 62.100 0.019 0.000 1.139 1246 T CB -0.161 68.704 68.868 -0.005 0.000 0.874 1246 T HN 0.461 nan 8.240 nan 0.000 0.455 1247 N N 1.750 120.477 118.700 0.044 0.000 2.708 1247 N HA -0.105 4.686 4.740 0.085 0.000 0.251 1247 N C 0.373 175.868 175.510 -0.025 0.000 1.123 1247 N CA 1.347 54.436 53.050 0.066 0.000 0.739 1247 N CB -1.589 36.934 38.487 0.060 0.000 1.113 1247 N HN 1.091 nan 8.380 nan 0.000 0.561 1248 G N -0.771 107.910 108.800 -0.197 0.000 2.333 1248 G HA2 0.288 4.299 3.960 0.085 0.000 0.288 1248 G HA3 0.288 4.299 3.960 0.085 0.000 0.288 1248 G C -1.978 172.543 174.900 -0.632 0.000 1.286 1248 G CA -0.627 44.106 45.100 -0.611 0.000 0.865 1248 G HN 0.103 nan 8.290 nan 0.000 0.506 1249 E N 0.357 120.184 120.200 -0.622 0.000 2.046 1249 E HA 0.567 4.968 4.350 0.085 0.000 0.279 1249 E C 0.339 176.781 176.600 -0.263 0.000 0.989 1249 E CA -0.502 55.678 56.400 -0.366 0.000 0.798 1249 E CB 0.484 30.009 29.700 -0.291 0.000 1.086 1249 E HN 0.423 nan 8.360 nan 0.000 0.399 1250 I N 3.979 124.421 120.570 -0.213 0.000 2.618 1250 I HA -0.010 4.211 4.170 0.085 0.000 0.284 1250 I C 1.251 177.229 176.117 -0.232 0.000 1.146 1250 I CA 0.581 61.732 61.300 -0.249 0.000 1.425 1250 I CB 0.899 38.757 38.000 -0.236 0.000 1.383 1250 I HN 0.710 nan 8.210 nan 0.000 0.562 1251 T N 1.666 116.045 114.554 -0.292 0.000 2.955 1251 T HA 0.562 4.963 4.350 0.085 0.000 0.251 1251 T C 0.266 174.845 174.700 -0.202 0.000 1.002 1251 T CA 0.050 62.021 62.100 -0.215 0.000 0.970 1251 T CB 0.596 69.340 68.868 -0.207 0.000 1.091 1251 T HN 0.649 nan 8.240 nan 0.000 0.495 1252 A N 0.022 122.644 122.820 -0.331 0.000 2.610 1252 A HA 0.744 5.115 4.320 0.085 0.000 0.291 1252 A C -2.219 175.188 177.584 -0.294 0.000 1.086 1252 A CA -1.024 50.902 52.037 -0.184 0.000 0.677 1252 A CB 0.987 19.948 19.000 -0.064 0.000 1.278 1252 A HN 0.251 nan 8.150 nan 0.000 0.414 1253 Y N -0.113 120.337 120.300 0.250 0.000 2.536 1253 Y HA 0.652 5.244 4.550 0.070 0.000 0.347 1253 Y C 0.141 176.230 175.900 0.315 0.000 1.000 1253 Y CA -0.414 57.864 58.100 0.297 0.000 1.051 1253 Y CB 2.249 40.846 38.460 0.229 0.000 1.259 1253 Y HN 0.762 nan 8.280 nan 0.000 0.468 1254 E N 1.626 122.031 120.200 0.342 0.000 2.199 1254 E HA 0.645 5.046 4.350 0.085 0.000 0.265 1254 E C -1.941 174.614 176.600 -0.074 0.000 0.882 1254 E CA -0.683 55.735 56.400 0.030 0.000 0.759 1254 E CB 1.571 31.049 29.700 -0.371 0.000 1.148 1254 E HN 0.457 nan 8.360 nan 0.000 0.412 1255 V N 4.446 124.339 119.914 -0.036 0.000 2.384 1255 V HA 0.341 4.512 4.120 0.085 0.000 0.287 1255 V C -0.306 175.822 176.094 0.057 0.000 1.020 1255 V CA -0.728 61.559 62.300 -0.022 0.000 0.850 1255 V CB 1.172 33.025 31.823 0.049 0.000 0.987 1255 V HN 0.820 nan 8.190 nan 0.000 0.436 1256 C N 5.484 124.810 119.300 0.044 0.000 2.435 1256 C HA 0.899 5.410 4.460 0.085 0.000 0.333 1256 C C -0.583 174.484 174.990 0.129 0.000 1.202 1256 C CA -0.847 58.179 59.018 0.013 0.000 1.830 1256 C CB 0.733 28.431 27.740 -0.070 0.000 2.326 1256 C HN 0.928 nan 8.230 nan 0.000 0.507 1257 Y N 0.014 120.277 120.300 -0.062 0.000 2.552 1257 Y HA 0.850 5.438 4.550 0.063 0.000 0.337 1257 Y C -0.371 175.482 175.900 -0.078 0.000 1.094 1257 Y CA -0.708 57.283 58.100 -0.182 0.000 1.028 1257 Y CB 1.167 39.423 38.460 -0.340 0.000 1.321 1257 Y HN 0.982 nan 8.280 nan 0.000 0.456 1258 G N 2.215 111.047 108.800 0.053 0.000 2.547 1258 G HA2 0.441 4.452 3.960 0.085 0.000 0.291 1258 G HA3 0.441 4.452 3.960 0.085 0.000 0.291 1258 G C -2.058 172.802 174.900 -0.067 0.000 1.471 1258 G CA -1.280 43.856 45.100 0.059 0.000 0.798 1258 G HN 0.630 nan 8.290 nan 0.000 0.504 1259 L N 0.798 121.855 121.223 -0.276 0.000 2.490 1259 L HA 0.375 4.766 4.340 0.085 0.000 0.274 1259 L C 0.933 177.637 176.870 -0.276 0.000 1.201 1259 L CA 0.111 54.641 54.840 -0.517 0.000 0.869 1259 L CB 0.411 42.235 42.059 -0.392 0.000 1.123 1259 L HN 0.649 nan 8.230 nan 0.000 0.484 1260 V N 0.964 120.721 119.914 -0.261 0.000 3.001 1260 V HA 0.661 4.832 4.120 0.085 0.000 0.314 1260 V C -0.018 175.999 176.094 -0.130 0.000 1.099 1260 V CA -1.242 60.970 62.300 -0.147 0.000 0.989 1260 V CB 1.946 33.710 31.823 -0.098 0.000 1.040 1260 V HN 0.850 nan 8.190 nan 0.000 0.434 1261 N N 0.685 119.332 118.700 -0.088 0.000 2.443 1261 N HA 0.214 5.005 4.740 0.085 0.000 0.294 1261 N C 0.493 175.971 175.510 -0.054 0.000 1.289 1261 N CA 0.058 53.066 53.050 -0.070 0.000 0.966 1261 N CB -0.168 38.286 38.487 -0.055 0.000 1.122 1261 N HN 0.669 nan 8.380 nan 0.000 0.569 1262 D N -0.753 119.623 120.400 -0.041 0.000 2.178 1262 D HA -0.115 4.576 4.640 0.085 0.000 0.201 1262 D C 0.186 176.472 176.300 -0.024 0.000 0.980 1262 D CA 1.188 55.170 54.000 -0.030 0.000 0.842 1262 D CB -0.198 40.588 40.800 -0.024 0.000 0.948 1262 D HN 0.541 nan 8.370 nan 0.000 0.472 1263 D N 0.220 120.605 120.400 -0.025 0.000 2.340 1263 D HA -0.020 4.671 4.640 0.085 0.000 0.220 1263 D C 0.105 176.394 176.300 -0.019 0.000 1.039 1263 D CA 0.019 54.008 54.000 -0.019 0.000 0.866 1263 D CB 0.098 40.887 40.800 -0.018 0.000 0.913 1263 D HN -0.006 nan 8.370 nan 0.000 0.523 1264 N N 0.855 119.540 118.700 -0.026 0.000 2.818 1264 N HA -0.164 4.627 4.740 0.085 0.000 0.250 1264 N C -0.374 175.119 175.510 -0.027 0.000 1.108 1264 N CA 0.472 53.508 53.050 -0.025 0.000 0.745 1264 N CB -1.117 37.364 38.487 -0.009 0.000 1.104 1264 N HN 0.501 nan 8.380 nan 0.000 0.557 1265 R N -0.917 119.561 120.500 -0.037 0.000 2.562 1265 R HA 0.668 5.059 4.340 0.085 0.000 0.298 1265 R C -3.036 173.231 176.300 -0.055 0.000 0.961 1265 R CA -1.698 54.379 56.100 -0.038 0.000 0.881 1265 R CB 1.592 31.873 30.300 -0.031 0.000 1.159 1265 R HN -0.216 nan 8.270 nan 0.000 0.450 1266 P HA -0.013 nan 4.420 nan 0.000 0.264 1266 P C 0.138 177.393 177.300 -0.074 0.000 1.183 1266 P CA 0.224 63.278 63.100 -0.076 0.000 0.763 1266 P CB 0.462 32.121 31.700 -0.068 0.000 0.807 1267 I N 0.703 121.220 120.570 -0.089 0.000 3.968 1267 I HA 0.301 4.522 4.170 0.085 0.000 0.328 1267 I C 1.205 177.282 176.117 -0.067 0.000 1.290 1267 I CA 0.240 61.495 61.300 -0.075 0.000 1.163 1267 I CB 0.075 38.025 38.000 -0.084 0.000 1.024 1267 I HN 0.407 nan 8.210 nan 0.000 0.413 1268 G N 0.854 109.610 108.800 -0.072 0.000 2.682 1268 G HA2 0.530 4.541 3.960 0.085 0.000 0.303 1268 G HA3 0.530 4.541 3.960 0.085 0.000 0.303 1268 G C -2.977 171.882 174.900 -0.069 0.000 1.341 1268 G CA -0.717 44.346 45.100 -0.063 0.000 0.784 1268 G HN -0.213 nan 8.290 nan 0.000 0.497 1269 P HA 0.327 nan 4.420 nan 0.000 0.271 1269 P C -0.137 177.099 177.300 -0.107 0.000 1.216 1269 P CA 0.058 63.111 63.100 -0.079 0.000 0.771 1269 P CB 0.561 32.219 31.700 -0.070 0.000 0.864 1270 M N 2.436 121.962 119.600 -0.125 0.000 2.211 1270 M HA 0.153 4.684 4.480 0.085 0.000 0.356 1270 M C 0.640 176.794 176.300 -0.243 0.000 1.216 1270 M CA -0.077 55.115 55.300 -0.180 0.000 1.134 1270 M CB 0.622 33.133 32.600 -0.149 0.000 1.564 1270 M HN 0.212 nan 8.290 nan 0.000 0.463 1271 K N 3.241 123.388 120.400 -0.423 0.000 2.350 1271 K HA 0.222 4.593 4.320 0.085 0.000 0.279 1271 K C -0.587 175.793 176.600 -0.367 0.000 1.027 1271 K CA 0.087 56.096 56.287 -0.463 0.000 0.969 1271 K CB 0.758 32.788 32.500 -0.782 0.000 0.954 1271 K HN 0.492 nan 8.250 nan 0.000 0.474 1272 K N 1.768 122.054 120.400 -0.190 0.000 2.221 1272 K HA 0.455 4.826 4.320 0.085 0.000 0.258 1272 K C -1.012 175.573 176.600 -0.025 0.000 0.944 1272 K CA -0.820 55.403 56.287 -0.107 0.000 0.823 1272 K CB 1.971 34.406 32.500 -0.109 0.000 1.113 1272 K HN 0.173 nan 8.250 nan 0.000 0.431 1273 V N 3.604 123.537 119.914 0.031 0.000 2.577 1273 V HA 0.274 4.445 4.120 0.085 0.000 0.303 1273 V C -1.106 175.047 176.094 0.098 0.000 1.042 1273 V CA -0.988 61.368 62.300 0.094 0.000 0.872 1273 V CB 1.685 33.615 31.823 0.179 0.000 0.998 1273 V HN 0.574 nan 8.190 nan 0.000 0.423 1274 L N 6.439 127.729 121.223 0.113 0.000 2.275 1274 L HA 0.705 5.096 4.340 0.085 0.000 0.288 1274 L C -0.517 176.469 176.870 0.193 0.000 1.046 1274 L CA 0.193 55.129 54.840 0.160 0.000 0.805 1274 L CB 1.539 43.685 42.059 0.145 0.000 1.193 1274 L HN 0.467 nan 8.230 nan 0.000 0.426 1275 V N 6.050 126.122 119.914 0.262 0.000 2.357 1275 V HA 0.347 4.518 4.120 0.085 0.000 0.284 1275 V C 0.199 176.445 176.094 0.253 0.000 1.018 1275 V CA -0.399 62.072 62.300 0.286 0.000 0.841 1275 V CB 1.111 33.192 31.823 0.430 0.000 0.991 1275 V HN 0.823 nan 8.190 nan 0.000 0.437 1276 D N 2.307 122.811 120.400 0.173 0.000 2.338 1276 D HA -0.001 4.690 4.640 0.085 0.000 0.224 1276 D C 0.864 177.220 176.300 0.094 0.000 0.967 1276 D CA 0.416 54.484 54.000 0.113 0.000 0.896 1276 D CB 0.373 41.221 40.800 0.080 0.000 1.028 1276 D HN 0.533 nan 8.370 nan 0.000 0.493 1277 N N 2.206 120.967 118.700 0.102 0.000 2.416 1277 N HA 0.003 4.794 4.740 0.085 0.000 0.271 1277 N C -2.054 173.538 175.510 0.137 0.000 1.245 1277 N CA -1.270 51.832 53.050 0.086 0.000 0.940 1277 N CB 1.496 40.020 38.487 0.063 0.000 1.175 1277 N HN -0.141 nan 8.380 nan 0.000 0.483 1278 P HA -0.083 nan 4.420 nan 0.000 0.229 1278 P C 0.522 177.968 177.300 0.243 0.000 1.150 1278 P CA 0.969 64.182 63.100 0.189 0.000 0.765 1278 P CB 0.346 32.080 31.700 0.056 0.000 0.783 1279 K N -0.785 119.688 120.400 0.122 0.000 2.374 1279 K HA 0.121 4.492 4.320 0.085 0.000 0.196 1279 K C 0.210 176.800 176.600 -0.017 0.000 1.023 1279 K CA 0.038 56.354 56.287 0.047 0.000 1.103 1279 K CB -0.861 31.647 32.500 0.014 0.000 0.848 1279 K HN 0.072 nan 8.250 nan 0.000 0.528 1280 N N 1.102 119.824 118.700 0.036 0.000 3.050 1280 N HA 0.051 4.842 4.740 0.085 0.000 0.289 1280 N C -0.228 175.176 175.510 -0.177 0.000 1.209 1280 N CA -0.069 52.964 53.050 -0.028 0.000 1.154 1280 N CB 0.283 38.815 38.487 0.076 0.000 1.444 1280 N HN -0.025 nan 8.380 nan 0.000 0.529 1281 R N 1.440 121.622 120.500 -0.530 0.000 2.586 1281 R HA 0.207 4.598 4.340 0.085 0.000 0.306 1281 R C -0.148 175.063 176.300 -1.814 0.000 1.079 1281 R CA 0.153 55.382 56.100 -1.452 0.000 1.083 1281 R CB -0.079 29.476 30.300 -1.242 0.000 1.306 1281 R HN 0.498 nan 8.270 nan 0.000 0.567 1282 M N -1.428 117.575 119.600 -0.994 0.000 2.691 1282 M HA 0.626 5.157 4.480 0.085 0.000 0.293 1282 M C -1.468 174.684 176.300 -0.247 0.000 1.259 1282 M CA -1.354 53.572 55.300 -0.623 0.000 0.827 1282 M CB 2.183 34.565 32.600 -0.363 0.000 1.753 1282 M HN -0.151 nan 8.290 nan 0.000 0.465 1283 L N 2.048 123.224 121.223 -0.078 0.000 2.676 1283 L HA 0.541 4.932 4.340 0.085 0.000 0.262 1283 L C -2.209 174.659 176.870 -0.004 0.000 0.932 1283 L CA -0.399 54.472 54.840 0.051 0.000 0.932 1283 L CB 2.309 44.504 42.059 0.227 0.000 1.355 1283 L HN 0.835 nan 8.230 nan 0.000 0.421 1284 L N 6.261 127.479 121.223 -0.009 0.000 2.259 1284 L HA 0.593 4.984 4.340 0.085 0.000 0.288 1284 L C -0.906 175.944 176.870 -0.033 0.000 1.051 1284 L CA 0.307 55.131 54.840 -0.027 0.000 0.824 1284 L CB 0.454 42.499 42.059 -0.023 0.000 1.206 1284 L HN 0.497 nan 8.230 nan 0.000 0.429 1285 I N 5.779 126.306 120.570 -0.072 0.000 2.330 1285 I HA 0.336 4.557 4.170 0.085 0.000 0.289 1285 I C 0.066 176.119 176.117 -0.107 0.000 1.001 1285 I CA -0.379 60.840 61.300 -0.135 0.000 1.193 1285 I CB 1.000 38.813 38.000 -0.310 0.000 1.345 1285 I HN 0.664 nan 8.210 nan 0.000 0.461 1286 E N 4.370 124.530 120.200 -0.065 0.000 2.334 1286 E HA 0.515 4.916 4.350 0.085 0.000 0.256 1286 E C -0.654 175.929 176.600 -0.028 0.000 0.958 1286 E CA -1.043 55.332 56.400 -0.041 0.000 0.821 1286 E CB 0.781 30.471 29.700 -0.016 0.000 1.269 1286 E HN 0.483 nan 8.360 nan 0.000 0.413 1287 N N -0.597 118.097 118.700 -0.010 0.000 2.727 1287 N HA -0.170 4.621 4.740 0.085 0.000 0.251 1287 N C -1.300 174.215 175.510 0.007 0.000 1.040 1287 N CA 0.600 53.658 53.050 0.013 0.000 0.712 1287 N CB -1.509 36.997 38.487 0.032 0.000 0.912 1287 N HN 0.409 nan 8.380 nan 0.000 0.545 1288 L N -0.318 120.885 121.223 -0.034 0.000 2.400 1288 L HA 0.492 4.883 4.340 0.085 0.000 0.264 1288 L C 1.082 178.010 176.870 0.097 0.000 1.061 1288 L CA -0.894 53.909 54.840 -0.063 0.000 0.799 1288 L CB 0.871 42.767 42.059 -0.272 0.000 1.240 1288 L HN 0.109 nan 8.230 nan 0.000 0.461 1289 R N 0.731 121.395 120.500 0.273 0.000 2.357 1289 R HA 0.235 4.626 4.340 0.085 0.000 0.296 1289 R C -0.624 175.783 176.300 0.178 0.000 1.052 1289 R CA -0.627 55.601 56.100 0.213 0.000 0.988 1289 R CB 0.744 31.167 30.300 0.206 0.000 1.025 1289 R HN 0.522 nan 8.270 nan 0.000 0.469 1290 E N 1.062 121.323 120.200 0.101 0.000 2.442 1290 E HA -0.065 4.336 4.350 0.085 0.000 0.262 1290 E C 0.052 176.693 176.600 0.069 0.000 1.004 1290 E CA 0.383 56.827 56.400 0.074 0.000 0.928 1290 E CB 0.464 30.192 29.700 0.047 0.000 0.937 1290 E HN 0.611 nan 8.360 nan 0.000 0.446 1291 S N 1.278 117.014 115.700 0.060 0.000 3.402 1291 S HA -0.177 4.343 4.470 0.085 0.000 0.329 1291 S C -0.227 174.395 174.600 0.036 0.000 1.194 1291 S CA 0.780 59.005 58.200 0.040 0.000 0.951 1291 S CB -0.828 62.386 63.200 0.023 0.000 0.975 1291 S HN 0.452 nan 8.310 nan 0.000 0.574 1292 Q N 0.393 120.235 119.800 0.069 0.000 2.293 1292 Q HA 0.438 4.829 4.340 0.085 0.000 0.261 1292 Q C -2.728 173.282 176.000 0.017 0.000 0.960 1292 Q CA -2.214 53.593 55.803 0.007 0.000 0.882 1292 Q CB 1.303 30.027 28.738 -0.023 0.000 1.275 1292 Q HN 0.140 nan 8.270 nan 0.000 0.445 1293 P HA 0.179 nan 4.420 nan 0.000 0.276 1293 P C -1.197 175.999 177.300 -0.173 0.000 1.235 1293 P CA 0.127 63.199 63.100 -0.047 0.000 0.772 1293 P CB 0.261 31.923 31.700 -0.064 0.000 0.871 1294 Y N 1.246 121.538 120.300 -0.014 0.000 2.409 1294 Y HA 0.446 5.049 4.550 0.088 0.000 0.343 1294 Y C 0.908 176.725 175.900 -0.138 0.000 0.973 1294 Y CA -0.811 57.218 58.100 -0.118 0.000 1.064 1294 Y CB 2.212 40.546 38.460 -0.210 0.000 1.207 1294 Y HN 0.215 nan 8.280 nan 0.000 0.452 1295 R N 2.798 123.272 120.500 -0.042 0.000 2.349 1295 R HA 0.482 4.873 4.340 0.085 0.000 0.299 1295 R C -1.977 174.278 176.300 -0.075 0.000 1.027 1295 R CA -0.343 55.767 56.100 0.017 0.000 0.958 1295 R CB 0.587 30.897 30.300 0.016 0.000 1.047 1295 R HN 0.670 nan 8.270 nan 0.000 0.468 1296 Y N 1.752 122.176 120.300 0.208 0.000 2.409 1296 Y HA 0.350 4.946 4.550 0.077 0.000 0.343 1296 Y C -0.059 175.922 175.900 0.135 0.000 0.973 1296 Y CA -0.603 57.635 58.100 0.229 0.000 1.064 1296 Y CB 2.546 41.212 38.460 0.344 0.000 1.207 1296 Y HN 0.686 nan 8.280 nan 0.000 0.452 1297 T N -0.315 114.358 114.554 0.199 0.000 2.893 1297 T HA 0.849 5.249 4.350 0.085 0.000 0.293 1297 T C -1.280 173.399 174.700 -0.036 0.000 1.027 1297 T CA -0.815 61.327 62.100 0.070 0.000 0.988 1297 T CB 1.426 70.305 68.868 0.019 0.000 1.043 1297 T HN 0.333 nan 8.240 nan 0.000 0.461 1298 V N 2.937 122.772 119.914 -0.131 0.000 2.656 1298 V HA 0.752 4.923 4.120 0.085 0.000 0.307 1298 V C -0.388 175.618 176.094 -0.146 0.000 1.051 1298 V CA -0.989 61.122 62.300 -0.315 0.000 0.893 1298 V CB 1.767 33.120 31.823 -0.783 0.000 0.999 1298 V HN 1.183 nan 8.190 nan 0.000 0.426 1299 K N 2.928 123.309 120.400 -0.032 0.000 2.477 1299 K HA 0.956 5.327 4.320 0.085 0.000 0.255 1299 K C -0.937 175.892 176.600 0.383 0.000 0.952 1299 K CA -0.757 55.618 56.287 0.147 0.000 0.826 1299 K CB 2.830 35.398 32.500 0.114 0.000 1.331 1299 K HN 0.735 nan 8.250 nan 0.000 0.437 1300 A N 1.620 124.630 122.820 0.316 0.000 2.320 1300 A HA 0.667 5.038 4.320 0.085 0.000 0.334 1300 A C -0.887 176.620 177.584 -0.128 0.000 1.147 1300 A CA -0.906 51.144 52.037 0.022 0.000 0.820 1300 A CB 1.242 20.186 19.000 -0.094 0.000 1.218 1300 A HN 0.852 nan 8.150 nan 0.000 0.482 1301 R N 0.945 121.049 120.500 -0.661 0.000 2.670 1301 R HA 0.558 4.949 4.340 0.085 0.000 0.289 1301 R C -0.681 175.249 176.300 -0.616 0.000 0.965 1301 R CA -0.443 55.063 56.100 -0.991 0.000 0.899 1301 R CB 1.166 30.173 30.300 -2.155 0.000 1.173 1301 R HN 0.986 nan 8.270 nan 0.000 0.456 1302 N N 1.733 120.151 118.700 -0.470 0.000 3.439 1302 N HA 0.281 5.072 4.740 0.085 0.000 0.343 1302 N C 0.805 176.137 175.510 -0.298 0.000 1.597 1302 N CA -0.282 52.559 53.050 -0.347 0.000 0.733 1302 N CB -0.181 38.140 38.487 -0.277 0.000 1.973 1302 N HN 0.488 nan 8.380 nan 0.000 0.646 1303 G N -0.549 108.112 108.800 -0.232 0.000 2.503 1303 G HA2 -0.205 3.805 3.960 0.085 0.000 0.221 1303 G HA3 -0.205 3.805 3.960 0.085 0.000 0.221 1303 G C 1.173 175.979 174.900 -0.157 0.000 1.131 1303 G CA 1.667 46.661 45.100 -0.177 0.000 0.756 1303 G HN 0.851 nan 8.290 nan 0.000 0.572 1304 A N -0.650 122.083 122.820 -0.145 0.000 2.167 1304 A HA 0.532 4.903 4.320 0.085 0.000 0.214 1304 A C 1.504 179.024 177.584 -0.106 0.000 1.151 1304 A CA 1.536 53.510 52.037 -0.104 0.000 0.735 1304 A CB -0.341 18.621 19.000 -0.065 0.000 0.802 1304 A HN 1.793 nan 8.150 nan 0.000 0.467 1305 G N -2.405 106.285 108.800 -0.184 0.000 2.297 1305 G HA2 -0.022 3.989 3.960 0.085 0.000 0.209 1305 G HA3 -0.022 3.989 3.960 0.085 0.000 0.209 1305 G C -1.077 173.661 174.900 -0.271 0.000 1.267 1305 G CA -0.553 44.426 45.100 -0.201 0.000 1.127 1305 G HN 0.430 nan 8.290 nan 0.000 0.498 1306 W N 1.125 122.401 121.300 -0.041 0.000 2.417 1306 W HA 0.602 5.300 4.660 0.063 0.000 0.317 1306 W C 0.874 177.376 176.519 -0.029 0.000 1.121 1306 W CA 0.473 57.793 57.345 -0.041 0.000 1.208 1306 W CB 1.687 31.126 29.460 -0.035 0.000 1.253 1306 W HN 0.893 nan 8.180 nan 0.000 0.533 1307 G N 2.826 111.765 108.800 0.232 0.000 2.537 1307 G HA2 0.592 4.603 3.960 0.085 0.000 0.297 1307 G HA3 0.592 4.603 3.960 0.085 0.000 0.297 1307 G C -2.363 172.625 174.900 0.145 0.000 1.310 1307 G CA -1.335 43.851 45.100 0.144 0.000 1.027 1307 G HN 0.220 nan 8.290 nan 0.000 0.505 1308 P HA 0.158 nan 4.420 nan 0.000 0.272 1308 P C -0.563 176.776 177.300 0.065 0.000 1.240 1308 P CA -0.019 63.122 63.100 0.069 0.000 0.791 1308 P CB 1.094 32.829 31.700 0.058 0.000 0.978 1309 E N 0.087 120.311 120.200 0.039 0.000 2.231 1309 E HA 0.374 4.774 4.350 0.085 0.000 0.277 1309 E C -0.060 176.558 176.600 0.031 0.000 0.999 1309 E CA -0.733 55.681 56.400 0.023 0.000 0.827 1309 E CB 1.010 30.709 29.700 -0.000 0.000 1.101 1309 E HN 0.225 nan 8.360 nan 0.000 0.393 1310 R N 2.162 122.676 120.500 0.022 0.000 2.312 1310 R HA 0.206 4.597 4.340 0.085 0.000 0.311 1310 R C -0.855 175.478 176.300 0.054 0.000 1.004 1310 R CA -0.123 55.999 56.100 0.038 0.000 0.902 1310 R CB 0.873 31.192 30.300 0.031 0.000 1.073 1310 R HN 0.523 nan 8.270 nan 0.000 0.457 1311 E N 2.221 122.471 120.200 0.082 0.000 2.244 1311 E HA 0.752 5.153 4.350 0.085 0.000 0.266 1311 E C -1.703 174.997 176.600 0.167 0.000 0.914 1311 E CA -1.149 55.322 56.400 0.117 0.000 0.794 1311 E CB 1.781 31.532 29.700 0.085 0.000 1.210 1311 E HN 0.725 nan 8.360 nan 0.000 0.414 1312 A N 3.968 126.931 122.820 0.238 0.000 2.532 1312 A HA 0.394 4.765 4.320 0.085 0.000 0.296 1312 A C -1.477 176.266 177.584 0.264 0.000 1.058 1312 A CA -0.706 51.489 52.037 0.264 0.000 0.729 1312 A CB 0.843 20.089 19.000 0.411 0.000 1.285 1312 A HN 0.446 nan 8.150 nan 0.000 0.396 1313 I N 3.410 124.067 120.570 0.144 0.000 2.331 1313 I HA 0.482 4.703 4.170 0.085 0.000 0.292 1313 I C -0.534 175.595 176.117 0.020 0.000 0.998 1313 I CA -0.379 60.985 61.300 0.107 0.000 1.267 1313 I CB 0.953 38.986 38.000 0.055 0.000 1.386 1313 I HN 0.403 nan 8.210 nan 0.000 0.476 1314 I N 5.874 126.459 120.570 0.025 0.000 2.534 1314 I HA 0.266 4.487 4.170 0.085 0.000 0.288 1314 I C -0.404 175.717 176.117 0.007 0.000 1.077 1314 I CA -0.478 60.738 61.300 -0.140 0.000 1.051 1314 I CB 2.109 39.707 38.000 -0.670 0.000 1.234 1314 I HN 0.506 nan 8.210 nan 0.000 0.425 1315 N N 6.509 125.198 118.700 -0.019 0.000 2.444 1315 N HA 0.370 5.161 4.740 0.085 0.000 0.262 1315 N C 0.819 176.331 175.510 0.002 0.000 0.974 1315 N CA -0.356 52.712 53.050 0.029 0.000 0.933 1315 N CB 1.542 40.039 38.487 0.017 0.000 1.137 1315 N HN 0.532 nan 8.380 nan 0.000 0.498 1316 L N 2.638 123.880 121.223 0.032 0.000 2.042 1316 L HA -0.157 4.234 4.340 0.085 0.000 0.210 1316 L C 2.318 179.193 176.870 0.009 0.000 1.076 1316 L CA 1.426 56.272 54.840 0.010 0.000 0.749 1316 L CB -0.484 41.593 42.059 0.031 0.000 0.893 1316 L HN 0.595 nan 8.230 nan 0.000 0.432 1317 A N -1.129 121.704 122.820 0.021 0.000 1.997 1317 A HA -0.195 4.176 4.320 0.085 0.000 0.221 1317 A C 1.609 179.197 177.584 0.006 0.000 1.172 1317 A CA 2.286 54.332 52.037 0.015 0.000 0.645 1317 A CB -0.639 18.372 19.000 0.018 0.000 0.813 1317 A HN 0.461 nan 8.150 nan 0.000 0.454 1329 I N 4.594 125.253 120.570 0.148 0.000 2.563 1329 I HA 0.327 4.548 4.170 0.085 0.000 0.281 1329 I C -2.171 174.023 176.117 0.128 0.000 1.110 1329 I CA -1.232 60.175 61.300 0.178 0.000 1.073 1329 I CB 1.467 39.531 38.000 0.107 0.000 1.215 1329 I HN 0.358 nan 8.210 nan 0.000 0.460 1330 P HA 0.000 nan 4.420 nan 0.000 0.216 1330 P CA 0.000 63.156 63.100 0.093 0.000 0.800 1330 P CB 0.000 31.763 31.700 0.104 0.000 0.726