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_E 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 LATQPXXXXX DATA SEQUENCE XXXXXXIPIV DAQSGEDYDS FLM 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 0.000 176.299 176.300 -0.002 0.000 2.045 1126 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 1126 D CB 0.000 40.801 40.800 0.002 0.000 0.688 1127 L N 2.162 123.379 121.223 -0.009 0.000 2.559 1127 L HA 0.392 4.732 4.340 0.001 0.000 0.282 1127 L C 1.707 178.575 176.870 -0.004 0.000 1.232 1127 L CA 0.570 55.402 54.840 -0.012 0.000 0.885 1127 L CB 0.227 42.267 42.059 -0.032 0.000 1.131 1127 L HN 0.509 nan 8.230 nan 0.000 0.498 1128 G N 1.832 110.635 108.800 0.006 0.000 2.553 1128 G HA2 0.514 4.475 3.960 0.001 0.000 0.278 1128 G HA3 0.514 4.475 3.960 0.001 0.000 0.278 1128 G C -0.450 174.456 174.900 0.011 0.000 1.349 1128 G CA -0.176 44.932 45.100 0.013 0.000 1.037 1128 G HN 0.817 nan 8.290 nan 0.000 0.508 1129 A N 0.064 122.895 122.820 0.018 0.000 2.327 1129 A HA 0.669 4.990 4.320 0.001 0.000 0.283 1129 A C -2.215 175.383 177.584 0.023 0.000 1.127 1129 A CA -1.214 50.829 52.037 0.011 0.000 0.810 1129 A CB 0.413 19.432 19.000 0.031 0.000 1.066 1129 A HN 0.415 nan 8.150 nan 0.000 0.492 1130 P HA 0.073 nan 4.420 nan 0.000 0.262 1130 P C -0.460 176.862 177.300 0.037 0.000 1.182 1130 P CA 0.576 63.678 63.100 0.003 0.000 0.761 1130 P CB 0.334 31.871 31.700 -0.272 0.000 0.795 1131 Q N 1.895 121.745 119.800 0.082 0.000 2.240 1131 Q HA 0.341 4.682 4.340 0.001 0.000 0.260 1131 Q C 0.049 176.108 176.000 0.099 0.000 1.018 1131 Q CA -0.850 55.000 55.803 0.079 0.000 0.898 1131 Q CB 0.716 29.492 28.738 0.062 0.000 1.301 1131 Q HN 0.294 nan 8.270 nan 0.000 0.469 1132 N N 0.268 119.021 118.700 0.088 0.000 2.727 1132 N HA -0.113 4.628 4.740 0.001 0.000 0.251 1132 N C -2.729 172.859 175.510 0.131 0.000 1.040 1132 N CA -0.048 53.055 53.050 0.089 0.000 0.712 1132 N CB -0.604 37.919 38.487 0.059 0.000 0.912 1132 N HN 0.229 nan 8.380 nan 0.000 0.545 1133 P HA 0.179 nan 4.420 nan 0.000 0.267 1133 P C -0.548 176.937 177.300 0.309 0.000 1.205 1133 P CA 0.287 63.569 63.100 0.303 0.000 0.765 1133 P CB 0.597 32.499 31.700 0.337 0.000 0.828 1134 N N 1.988 120.917 118.700 0.382 0.000 2.500 1134 N HA 0.589 5.329 4.740 0.001 0.000 0.291 1134 N C -1.914 173.823 175.510 0.379 0.000 1.092 1134 N CA -0.542 52.667 53.050 0.265 0.000 0.890 1134 N CB 1.235 39.796 38.487 0.123 0.000 1.466 1134 N HN 0.309 nan 8.380 nan 0.000 0.507 1135 A N 2.806 125.776 122.820 0.250 0.000 2.401 1135 A HA 0.835 5.156 4.320 0.001 0.000 0.310 1135 A C -1.078 176.546 177.584 0.066 0.000 1.075 1135 A CA -0.685 51.462 52.037 0.184 0.000 0.746 1135 A CB 1.057 20.049 19.000 -0.014 0.000 1.277 1135 A HN 0.738 nan 8.150 nan 0.000 0.425 1136 K N 0.828 121.256 120.400 0.047 0.000 2.527 1136 K HA 0.768 5.089 4.320 0.001 0.000 0.260 1136 K C -0.467 176.080 176.600 -0.090 0.000 0.937 1136 K CA -0.473 55.803 56.287 -0.019 0.000 0.826 1136 K CB 1.991 34.489 32.500 -0.003 0.000 1.359 1136 K HN 1.076 nan 8.250 nan 0.000 0.434 1137 A N 1.444 124.146 122.820 -0.196 0.000 2.520 1137 A HA 0.468 4.788 4.320 0.001 0.000 0.245 1137 A C 0.175 177.562 177.584 -0.329 0.000 1.072 1137 A CA 0.182 51.980 52.037 -0.398 0.000 0.761 1137 A CB -0.177 18.298 19.000 -0.875 0.000 1.004 1137 A HN 0.885 nan 8.150 nan 0.000 0.499 1138 A N 2.854 125.523 122.820 -0.253 0.000 3.258 1138 A HA 0.668 4.989 4.320 0.001 0.000 0.318 1138 A C 0.674 178.230 177.584 -0.047 0.000 0.990 1138 A CA 0.482 52.406 52.037 -0.188 0.000 0.885 1138 A CB -0.586 18.158 19.000 -0.428 0.000 1.090 1138 A HN 2.849 nan 8.150 nan 0.000 0.479 1139 G N 0.072 108.955 108.800 0.139 0.000 2.483 1139 G HA2 0.138 4.098 3.960 0.001 0.000 0.521 1139 G HA3 0.138 4.098 3.960 0.001 0.000 0.521 1139 G C 0.779 175.769 174.900 0.150 0.000 1.278 1139 G CA 0.281 45.508 45.100 0.213 0.000 0.965 1139 G HN 1.585 nan 8.290 nan 0.000 0.504 1140 S N -1.240 114.543 115.700 0.138 0.000 2.503 1140 S HA 0.195 4.665 4.470 0.001 0.000 0.217 1140 S C 1.645 176.284 174.600 0.064 0.000 0.999 1140 S CA 1.094 59.371 58.200 0.128 0.000 0.914 1140 S CB 0.240 63.520 63.200 0.133 0.000 0.782 1140 S HN 0.693 nan 8.310 nan 0.000 0.520 1141 R N 0.960 121.471 120.500 0.019 0.000 2.476 1141 R HA 0.326 4.666 4.340 0.001 0.000 0.276 1141 R C -0.427 175.826 176.300 -0.079 0.000 0.941 1141 R CA 0.001 56.090 56.100 -0.018 0.000 1.088 1141 R CB 0.563 30.852 30.300 -0.017 0.000 1.216 1141 R HN 0.552 nan 8.270 nan 0.000 0.533 1142 K N 0.128 120.478 120.400 -0.083 0.000 2.508 1142 K HA 0.496 4.816 4.320 0.001 0.000 0.260 1142 K C -1.068 175.455 176.600 -0.130 0.000 0.949 1142 K CA -0.741 55.477 56.287 -0.115 0.000 0.834 1142 K CB 2.232 34.703 32.500 -0.049 0.000 1.365 1142 K HN -0.161 nan 8.250 nan 0.000 0.437 1143 I N 1.749 122.234 120.570 -0.142 0.000 2.498 1143 I HA 0.230 4.401 4.170 0.001 0.000 0.290 1143 I C -0.490 175.664 176.117 0.061 0.000 1.032 1143 I CA -0.872 60.366 61.300 -0.104 0.000 1.073 1143 I CB 1.914 39.783 38.000 -0.218 0.000 1.251 1143 I HN 0.587 nan 8.210 nan 0.000 0.426 1144 H N 5.880 124.913 119.070 -0.062 0.000 2.668 1144 H HA 0.231 4.787 4.556 0.001 0.000 0.303 1144 H C -1.286 174.106 175.328 0.107 0.000 1.074 1144 H CA -0.311 55.733 56.048 -0.005 0.000 1.406 1144 H CB 1.263 31.010 29.762 -0.025 0.000 1.442 1144 H HN 0.275 nan 8.280 nan 0.000 0.482 1145 F N 6.007 125.945 119.950 -0.020 0.000 2.460 1145 F HA 0.217 4.744 4.527 0.001 0.000 0.341 1145 F C -0.860 174.927 175.800 -0.021 0.000 1.130 1145 F CA -1.205 56.821 58.000 0.042 0.000 0.962 1145 F CB 0.594 39.657 39.000 0.105 0.000 1.171 1145 F HN 0.618 nan 8.300 nan 0.000 0.436 1146 N N 3.907 122.468 118.700 -0.232 0.000 2.629 1146 N HA 0.712 5.453 4.740 0.001 0.000 0.279 1146 N C -1.636 173.631 175.510 -0.405 0.000 1.344 1146 N CA -0.680 51.947 53.050 -0.704 0.000 0.789 1146 N CB 1.712 39.845 38.487 -0.589 0.000 1.508 1146 N HN 0.628 nan 8.380 nan 0.000 0.516 1147 W N -1.739 119.303 121.300 -0.430 0.000 2.988 1147 W HA 0.641 5.302 4.660 0.001 0.000 0.355 1147 W C -1.823 174.542 176.519 -0.256 0.000 1.233 1147 W CA -1.202 55.943 57.345 -0.333 0.000 1.176 1147 W CB 0.551 29.757 29.460 -0.423 0.000 1.477 1147 W HN 0.432 nan 8.180 nan 0.000 0.582 1148 L N 3.438 124.720 121.223 0.097 0.000 2.264 1148 L HA 0.608 4.948 4.340 0.001 0.000 0.289 1148 L C -2.412 174.547 176.870 0.148 0.000 1.044 1148 L CA -2.249 52.616 54.840 0.042 0.000 0.807 1148 L CB 0.435 42.520 42.059 0.042 0.000 1.192 1148 L HN 0.116 nan 8.230 nan 0.000 0.425 1149 P HA 0.158 nan 4.420 nan 0.000 0.266 1149 P C -2.543 174.861 177.300 0.173 0.000 1.195 1149 P CA -0.634 62.610 63.100 0.240 0.000 0.768 1149 P CB -0.258 31.565 31.700 0.205 0.000 0.838 1150 P HA 0.066 nan 4.420 nan 0.000 0.274 1150 P C -0.013 177.328 177.300 0.068 0.000 1.237 1150 P CA -0.235 62.926 63.100 0.100 0.000 0.793 1150 P CB 0.363 32.113 31.700 0.082 0.000 0.977 1151 S N 0.647 116.372 115.700 0.043 0.000 2.558 1151 S HA 0.409 4.879 4.470 0.001 0.000 0.291 1151 S C 0.591 175.201 174.600 0.017 0.000 1.306 1151 S CA 1.248 59.465 58.200 0.027 0.000 1.056 1151 S CB -1.226 61.986 63.200 0.020 0.000 0.836 1151 S HN 0.905 nan 8.310 nan 0.000 0.504 1152 G N 3.792 112.598 108.800 0.010 0.000 2.447 1152 G HA2 -0.068 3.892 3.960 0.001 0.000 0.220 1152 G HA3 -0.068 3.892 3.960 0.001 0.000 0.220 1152 G C -1.364 173.529 174.900 -0.010 0.000 1.261 1152 G CA -0.527 44.571 45.100 -0.003 0.000 1.000 1152 G HN 0.760 nan 8.290 nan 0.000 0.515 1153 K N 1.658 122.041 120.400 -0.029 0.000 2.624 1153 K HA 0.419 4.740 4.320 0.001 0.000 0.200 1153 K C -2.647 173.899 176.600 -0.090 0.000 1.036 1153 K CA -1.243 55.018 56.287 -0.044 0.000 1.029 1153 K CB 1.807 34.287 32.500 -0.033 0.000 1.317 1153 K HN 0.320 nan 8.250 nan 0.000 0.555 1154 P HA 0.135 nan 4.420 nan 0.000 0.271 1154 P C 0.413 177.495 177.300 -0.364 0.000 1.216 1154 P CA -0.140 62.779 63.100 -0.302 0.000 0.771 1154 P CB 0.757 32.191 31.700 -0.443 0.000 0.864 1155 M N 0.821 120.184 119.600 -0.396 0.000 2.319 1155 M HA 0.103 4.583 4.480 0.001 0.000 0.265 1155 M C 0.948 176.938 176.300 -0.517 0.000 1.068 1155 M CA 1.392 56.505 55.300 -0.313 0.000 1.118 1155 M CB -0.047 32.498 32.600 -0.092 0.000 1.395 1155 M HN 0.703 nan 8.290 nan 0.000 0.435 1156 G N -1.987 106.137 108.800 -1.127 0.000 2.320 1156 G HA2 0.388 4.348 3.960 0.001 0.000 0.296 1156 G HA3 0.388 4.348 3.960 0.001 0.000 0.296 1156 G C -2.167 171.823 174.900 -1.517 0.000 1.306 1156 G CA -0.895 43.540 45.100 -1.108 0.000 0.836 1156 G HN 0.075 nan 8.290 nan 0.000 0.517 1157 Y N -0.675 119.496 120.300 -0.216 0.000 2.576 1157 Y HA 0.810 5.361 4.550 0.001 0.000 0.346 1157 Y C 0.487 176.518 175.900 0.217 0.000 1.018 1157 Y CA -0.969 57.112 58.100 -0.031 0.000 1.050 1157 Y CB 2.327 40.797 38.460 0.017 0.000 1.280 1157 Y HN 0.367 nan 8.280 nan 0.000 0.474 1158 R N 1.215 121.885 120.500 0.284 0.000 2.409 1158 R HA 0.617 4.957 4.340 0.001 0.000 0.313 1158 R C -1.696 174.740 176.300 0.227 0.000 0.953 1158 R CA -0.750 55.505 56.100 0.258 0.000 0.849 1158 R CB 1.881 32.312 30.300 0.219 0.000 1.171 1158 R HN 0.426 nan 8.270 nan 0.000 0.458 1159 V N 3.593 123.676 119.914 0.281 0.000 2.465 1159 V HA 0.263 4.384 4.120 0.001 0.000 0.279 1159 V C 0.112 176.474 176.094 0.446 0.000 1.045 1159 V CA -0.456 62.056 62.300 0.354 0.000 0.938 1159 V CB 1.458 33.522 31.823 0.402 0.000 0.986 1159 V HN 0.576 nan 8.190 nan 0.000 0.467 1160 K N 4.859 125.541 120.400 0.470 0.000 2.339 1160 K HA 0.547 4.867 4.320 0.001 0.000 0.264 1160 K C -1.430 175.480 176.600 0.517 0.000 0.986 1160 K CA -0.599 55.949 56.287 0.435 0.000 0.866 1160 K CB 1.114 33.787 32.500 0.289 0.000 1.103 1160 K HN 0.729 nan 8.250 nan 0.000 0.441 1161 Y N 1.859 122.381 120.300 0.369 0.000 2.545 1161 Y HA 0.793 5.343 4.550 0.001 0.000 0.348 1161 Y C -1.354 174.859 175.900 0.523 0.000 1.002 1161 Y CA -1.277 56.961 58.100 0.230 0.000 1.039 1161 Y CB 0.909 39.407 38.460 0.063 0.000 1.271 1161 Y HN 0.650 nan 8.280 nan 0.000 0.467 1162 W N 1.490 122.948 121.300 0.262 0.000 2.989 1162 W HA 0.735 5.395 4.660 0.001 0.000 0.344 1162 W C -2.369 174.232 176.519 0.137 0.000 1.233 1162 W CA -1.876 55.569 57.345 0.166 0.000 1.187 1162 W CB 0.578 30.036 29.460 -0.004 0.000 1.443 1162 W HN 0.617 nan 8.180 nan 0.000 0.573 1163 I N 3.083 123.740 120.570 0.144 0.000 2.471 1163 I HA 0.018 4.189 4.170 0.001 0.000 0.286 1163 I C 0.947 177.033 176.117 -0.053 0.000 1.079 1163 I CA -0.453 60.690 61.300 -0.262 0.000 1.398 1163 I CB 1.018 38.875 38.000 -0.238 0.000 1.403 1163 I HN 0.574 nan 8.210 nan 0.000 0.530 1164 Q N 5.482 125.163 119.800 -0.197 0.000 2.308 1164 Q HA 0.037 4.378 4.340 0.001 0.000 0.313 1164 Q C 1.027 177.025 176.000 -0.003 0.000 1.075 1164 Q CA 1.207 56.970 55.803 -0.068 0.000 0.995 1164 Q CB 0.313 28.976 28.738 -0.125 0.000 1.107 1164 Q HN 1.018 nan 8.270 nan 0.000 0.380 1165 G N 3.522 112.370 108.800 0.079 0.000 2.259 1165 G HA2 -0.190 3.770 3.960 0.001 0.000 0.217 1165 G HA3 -0.190 3.770 3.960 0.001 0.000 0.217 1165 G C -0.488 174.435 174.900 0.039 0.000 1.001 1165 G CA 0.030 45.150 45.100 0.035 0.000 0.627 1165 G HN 0.681 nan 8.290 nan 0.000 0.501 1166 D N 1.317 121.772 120.400 0.093 0.000 2.312 1166 D HA 0.569 5.210 4.640 0.001 0.000 0.248 1166 D C 1.016 177.271 176.300 -0.075 0.000 1.086 1166 D CA 0.494 54.513 54.000 0.030 0.000 0.948 1166 D CB 1.367 42.204 40.800 0.061 0.000 1.162 1166 D HN 0.525 nan 8.370 nan 0.000 0.446 1167 S N -0.225 115.365 115.700 -0.184 0.000 2.585 1167 S HA 0.070 4.540 4.470 0.001 0.000 0.273 1167 S C 0.735 174.945 174.600 -0.649 0.000 1.339 1167 S CA -0.638 57.367 58.200 -0.325 0.000 1.028 1167 S CB 0.730 63.791 63.200 -0.232 0.000 0.906 1167 S HN 0.364 nan 8.310 nan 0.000 0.528 1168 E N 0.874 120.556 120.200 -0.863 0.000 2.482 1168 E HA -0.034 4.316 4.350 0.001 0.000 0.200 1168 E C 0.677 176.917 176.600 -0.600 0.000 1.147 1168 E CA 0.224 55.942 56.400 -1.137 0.000 0.912 1168 E CB -0.287 28.800 29.700 -1.021 0.000 0.938 1168 E HN 0.625 nan 8.360 nan 0.000 0.519 1169 S N 0.666 116.112 115.700 -0.423 0.000 2.483 1169 S HA 0.005 4.475 4.470 0.001 0.000 0.221 1169 S C 1.208 175.662 174.600 -0.242 0.000 1.030 1169 S CA 0.084 58.121 58.200 -0.272 0.000 0.925 1169 S CB 0.277 63.356 63.200 -0.202 0.000 0.795 1169 S HN 0.260 nan 8.310 nan 0.000 0.511 1170 E N 1.788 121.837 120.200 -0.252 0.000 2.359 1170 E HA 0.319 4.669 4.350 0.001 0.000 0.187 1170 E C 0.161 176.594 176.600 -0.278 0.000 1.081 1170 E CA -0.325 55.943 56.400 -0.219 0.000 0.929 1170 E CB 0.182 29.805 29.700 -0.130 0.000 1.086 1170 E HN 0.371 nan 8.360 nan 0.000 0.462 1171 A N 1.591 124.252 122.820 -0.266 0.000 2.388 1171 A HA 0.165 4.486 4.320 0.001 0.000 0.257 1171 A C -0.134 177.266 177.584 -0.307 0.000 1.095 1171 A CA -0.316 51.635 52.037 -0.143 0.000 0.791 1171 A CB 0.267 19.222 19.000 -0.075 0.000 1.029 1171 A HN 0.219 nan 8.150 nan 0.000 0.489 1172 H N 0.822 119.738 119.070 -0.257 0.000 2.488 1172 H HA 0.491 5.047 4.556 0.001 0.000 0.347 1172 H C -0.892 174.387 175.328 -0.081 0.000 1.174 1172 H CA -0.151 55.724 56.048 -0.289 0.000 1.307 1172 H CB 1.194 30.568 29.762 -0.647 0.000 1.517 1172 H HN 0.484 nan 8.280 nan 0.000 0.554 1173 L N 3.058 124.391 121.223 0.184 0.000 2.349 1173 L HA 0.359 4.700 4.340 0.001 0.000 0.278 1173 L C -0.492 176.550 176.870 0.287 0.000 0.996 1173 L CA -0.235 54.748 54.840 0.239 0.000 0.825 1173 L CB 1.656 43.810 42.059 0.159 0.000 1.243 1173 L HN 0.242 nan 8.230 nan 0.000 0.412 1174 L N 2.273 123.703 121.223 0.345 0.000 2.334 1174 L HA 0.479 4.819 4.340 0.001 0.000 0.276 1174 L C -0.677 176.350 176.870 0.261 0.000 1.014 1174 L CA -0.506 54.512 54.840 0.297 0.000 0.815 1174 L CB 2.439 44.687 42.059 0.315 0.000 1.268 1174 L HN 0.548 nan 8.230 nan 0.000 0.428 1175 D N 1.207 121.739 120.400 0.220 0.000 2.193 1175 D HA 0.499 5.140 4.640 0.001 0.000 0.249 1175 D C -0.977 175.475 176.300 0.254 0.000 1.034 1175 D CA 0.059 54.203 54.000 0.240 0.000 0.902 1175 D CB 1.731 42.643 40.800 0.186 0.000 1.182 1175 D HN 0.332 nan 8.370 nan 0.000 0.436 1176 S N 1.216 117.105 115.700 0.314 0.000 2.536 1176 S HA 0.308 4.778 4.470 0.001 0.000 0.271 1176 S C -0.095 174.671 174.600 0.276 0.000 1.134 1176 S CA -0.751 57.622 58.200 0.289 0.000 0.897 1176 S CB 1.173 64.585 63.200 0.353 0.000 1.094 1176 S HN 0.388 nan 8.310 nan 0.000 0.473 1177 K N 1.323 121.830 120.400 0.179 0.000 2.379 1177 K HA 0.192 4.512 4.320 0.001 0.000 0.194 1177 K C 0.774 177.459 176.600 0.142 0.000 1.031 1177 K CA 0.642 56.993 56.287 0.107 0.000 1.037 1177 K CB -0.025 32.513 32.500 0.064 0.000 0.824 1177 K HN 0.597 nan 8.250 nan 0.000 0.516 1178 V N -1.686 118.333 119.914 0.175 0.000 2.919 1178 V HA 0.464 4.585 4.120 0.001 0.000 0.316 1178 V C -2.585 173.499 176.094 -0.016 0.000 1.077 1178 V CA -2.446 59.908 62.300 0.090 0.000 0.977 1178 V CB 2.048 33.842 31.823 -0.048 0.000 1.039 1178 V HN -0.251 nan 8.190 nan 0.000 0.441 1179 P HA 0.155 nan 4.420 nan 0.000 0.285 1179 P C -0.007 176.090 177.300 -2.005 0.000 1.521 1179 P CA 0.718 63.091 63.100 -1.212 0.000 0.792 1179 P CB -0.522 30.675 31.700 -0.839 0.000 1.613 1180 S N -2.627 112.284 115.700 -1.315 0.000 2.625 1180 S HA 0.725 5.196 4.470 0.001 0.000 0.271 1180 S C -1.346 172.964 174.600 -0.484 0.000 1.161 1180 S CA -0.842 56.678 58.200 -1.133 0.000 0.820 1180 S CB 2.000 64.795 63.200 -0.675 0.000 1.137 1180 S HN -0.124 nan 8.310 nan 0.000 0.470 1181 V N 0.071 119.834 119.914 -0.252 0.000 3.147 1181 V HA 0.543 4.664 4.120 0.001 0.000 0.299 1181 V C -1.778 174.267 176.094 -0.081 0.000 1.302 1181 V CA -0.477 61.802 62.300 -0.035 0.000 1.015 1181 V CB 2.174 34.123 31.823 0.209 0.000 1.086 1181 V HN 1.056 nan 8.190 nan 0.000 0.437 1182 E N 4.654 124.791 120.200 -0.105 0.000 2.081 1182 E HA 0.444 4.794 4.350 0.001 0.000 0.276 1182 E C -0.983 175.550 176.600 -0.112 0.000 0.950 1182 E CA -0.483 55.849 56.400 -0.113 0.000 0.776 1182 E CB 1.357 30.989 29.700 -0.114 0.000 1.094 1182 E HN 0.529 nan 8.360 nan 0.000 0.402 1183 L N 4.158 125.268 121.223 -0.189 0.000 2.369 1183 L HA 0.175 4.516 4.340 0.001 0.000 0.279 1183 L C 0.835 177.542 176.870 -0.272 0.000 1.108 1183 L CA -0.064 54.541 54.840 -0.392 0.000 0.852 1183 L CB -0.073 41.565 42.059 -0.702 0.000 1.169 1183 L HN 0.522 nan 8.230 nan 0.000 0.452 1184 T N -0.853 113.582 114.554 -0.197 0.000 2.905 1184 T HA 0.371 4.722 4.350 0.001 0.000 0.283 1184 T C 0.487 175.114 174.700 -0.121 0.000 1.031 1184 T CA -0.827 61.197 62.100 -0.127 0.000 1.002 1184 T CB 1.482 70.311 68.868 -0.065 0.000 1.200 1184 T HN 0.559 nan 8.240 nan 0.000 0.560 1185 N N 0.169 118.812 118.700 -0.096 0.000 2.740 1185 N HA -0.116 4.625 4.740 0.001 0.000 0.248 1185 N C -0.736 174.688 175.510 -0.144 0.000 1.062 1185 N CA 0.442 53.429 53.050 -0.105 0.000 0.704 1185 N CB -1.648 36.790 38.487 -0.081 0.000 0.968 1185 N HN 0.668 nan 8.380 nan 0.000 0.547 1186 L N -0.440 120.701 121.223 -0.136 0.000 2.358 1186 L HA 0.451 4.792 4.340 0.001 0.000 0.268 1186 L C 0.696 177.562 176.870 -0.007 0.000 1.032 1186 L CA -1.009 53.788 54.840 -0.073 0.000 0.805 1186 L CB 0.408 42.312 42.059 -0.260 0.000 1.253 1186 L HN -0.044 nan 8.230 nan 0.000 0.452 1187 Y N 0.694 121.153 120.300 0.265 0.000 2.425 1187 Y HA 0.164 4.714 4.550 0.001 0.000 0.331 1187 Y C -1.930 174.088 175.900 0.197 0.000 1.157 1187 Y CA -1.677 56.544 58.100 0.201 0.000 1.372 1187 Y CB -0.066 38.501 38.460 0.180 0.000 1.253 1187 Y HN 0.296 nan 8.280 nan 0.000 0.536 1188 P HA -0.091 nan 4.420 nan 0.000 0.269 1188 P C -0.775 176.712 177.300 0.313 0.000 1.209 1188 P CA 0.179 63.428 63.100 0.249 0.000 0.776 1188 P CB 0.126 31.944 31.700 0.197 0.000 0.876 1189 Y N 0.056 120.428 120.300 0.119 0.000 3.037 1189 Y HA -0.263 4.287 4.550 0.001 0.000 0.204 1189 Y C -0.614 175.334 175.900 0.080 0.000 1.275 1189 Y CA 0.185 58.337 58.100 0.087 0.000 1.066 1189 Y CB -1.418 37.078 38.460 0.060 0.000 1.305 1189 Y HN 0.468 nan 8.280 nan 0.000 0.499 1190 C N 2.759 122.081 119.300 0.038 0.000 2.482 1190 C HA 0.489 4.949 4.460 0.001 0.000 0.317 1190 C C -0.464 174.496 174.990 -0.050 0.000 1.197 1190 C CA -1.002 58.000 59.018 -0.026 0.000 1.432 1190 C CB 0.646 28.451 27.740 0.109 0.000 2.062 1190 C HN 0.484 nan 8.230 nan 0.000 0.471 1191 D N 3.559 123.847 120.400 -0.186 0.000 2.348 1191 D HA 0.317 4.957 4.640 0.001 0.000 0.253 1191 D C -0.909 175.234 176.300 -0.261 0.000 1.161 1191 D CA 0.707 54.610 54.000 -0.161 0.000 0.876 1191 D CB 0.560 41.256 40.800 -0.173 0.000 1.160 1191 D HN 0.561 nan 8.370 nan 0.000 0.459 1192 Y N 1.050 121.256 120.300 -0.157 0.000 2.446 1192 Y HA 0.220 4.770 4.550 0.001 0.000 0.345 1192 Y C 0.728 176.405 175.900 -0.372 0.000 0.984 1192 Y CA -0.816 57.159 58.100 -0.208 0.000 1.058 1192 Y CB 1.677 40.056 38.460 -0.135 0.000 1.220 1192 Y HN 0.113 nan 8.280 nan 0.000 0.455 1193 E N 4.834 124.718 120.200 -0.526 0.000 2.214 1193 E HA 0.558 4.909 4.350 0.001 0.000 0.274 1193 E C -0.659 175.341 176.600 -0.999 0.000 0.977 1193 E CA -0.601 55.283 56.400 -0.860 0.000 0.827 1193 E CB 2.140 31.050 29.700 -1.316 0.000 1.130 1193 E HN 0.711 nan 8.360 nan 0.000 0.394 1194 M N -0.219 118.936 119.600 -0.742 0.000 2.534 1194 M HA 0.558 5.039 4.480 0.001 0.000 0.280 1194 M C -1.548 174.603 176.300 -0.248 0.000 1.217 1194 M CA -0.927 54.059 55.300 -0.523 0.000 0.893 1194 M CB 2.769 35.011 32.600 -0.597 0.000 1.730 1194 M HN 0.377 nan 8.290 nan 0.000 0.483 1195 K N 0.898 121.342 120.400 0.073 0.000 2.509 1195 K HA 0.900 5.220 4.320 0.001 0.000 0.266 1195 K C -1.911 174.947 176.600 0.430 0.000 0.987 1195 K CA -1.014 55.440 56.287 0.277 0.000 0.868 1195 K CB 2.997 35.645 32.500 0.246 0.000 1.421 1195 K HN 0.608 nan 8.250 nan 0.000 0.444 1196 V N 0.318 120.427 119.914 0.326 0.000 2.971 1196 V HA 0.702 4.822 4.120 0.001 0.000 0.309 1196 V C -1.443 174.555 176.094 -0.160 0.000 1.130 1196 V CA -0.419 61.873 62.300 -0.012 0.000 0.964 1196 V CB 1.589 32.919 31.823 -0.823 0.000 1.029 1196 V HN 1.159 nan 8.190 nan 0.000 0.427 1197 C N 4.320 123.403 119.300 -0.362 0.000 2.802 1197 C HA 1.014 5.474 4.460 0.001 0.000 0.307 1197 C C 0.137 175.028 174.990 -0.165 0.000 1.222 1197 C CA -0.209 58.531 59.018 -0.464 0.000 1.580 1197 C CB 0.823 27.915 27.740 -1.081 0.000 2.119 1197 C HN 1.659 nan 8.230 nan 0.000 0.479 1198 A N 1.515 124.277 122.820 -0.096 0.000 2.306 1198 A HA 0.932 5.252 4.320 0.001 0.000 0.330 1198 A C -0.920 176.581 177.584 -0.138 0.000 1.146 1198 A CA -0.494 51.454 52.037 -0.150 0.000 0.827 1198 A CB 0.690 19.625 19.000 -0.109 0.000 1.178 1198 A HN 1.795 nan 8.150 nan 0.000 0.490 1199 Y N -1.278 118.889 120.300 -0.222 0.000 2.609 1199 Y HA 0.885 5.435 4.550 0.001 0.000 0.342 1199 Y C 0.253 176.062 175.900 -0.152 0.000 1.058 1199 Y CA -0.568 57.440 58.100 -0.154 0.000 1.055 1199 Y CB 1.015 39.404 38.460 -0.118 0.000 1.292 1199 Y HN 1.218 nan 8.280 nan 0.000 0.476 1200 G N -0.053 108.812 108.800 0.109 0.000 2.562 1200 G HA2 0.411 4.372 3.960 0.001 0.000 0.190 1200 G HA3 0.411 4.372 3.960 0.001 0.000 0.190 1200 G C 0.286 175.219 174.900 0.055 0.000 1.196 1200 G CA -0.221 44.902 45.100 0.039 0.000 0.986 1200 G HN 1.152 nan 8.290 nan 0.000 0.512 1201 A N -0.727 122.102 122.820 0.015 0.000 1.948 1201 A HA -0.048 4.273 4.320 0.001 0.000 0.220 1201 A C 1.886 179.478 177.584 0.014 0.000 1.177 1201 A CA 2.507 54.552 52.037 0.013 0.000 0.636 1201 A CB -0.398 18.603 19.000 0.001 0.000 0.815 1201 A HN 0.485 nan 8.150 nan 0.000 0.449 1202 Q N -1.399 118.408 119.800 0.011 0.000 2.189 1202 Q HA 0.403 4.744 4.340 0.001 0.000 0.221 1202 Q C 0.624 176.632 176.000 0.013 0.000 0.848 1202 Q CA 0.239 56.047 55.803 0.009 0.000 1.007 1202 Q CB -0.074 28.666 28.738 0.003 0.000 1.116 1202 Q HN 0.849 nan 8.270 nan 0.000 0.481 1203 G N 0.795 109.611 108.800 0.026 0.000 2.508 1203 G HA2 -0.238 3.722 3.960 0.001 0.000 0.220 1203 G HA3 -0.238 3.722 3.960 0.001 0.000 0.220 1203 G C -0.837 174.093 174.900 0.049 0.000 1.287 1203 G CA -0.730 44.387 45.100 0.027 0.000 0.916 1203 G HN 0.343 nan 8.290 nan 0.000 0.574 1204 E N 0.409 120.626 120.200 0.027 0.000 2.266 1204 E HA 0.512 4.863 4.350 0.001 0.000 0.277 1204 E C 0.779 177.369 176.600 -0.015 0.000 1.018 1204 E CA 0.118 56.530 56.400 0.019 0.000 0.840 1204 E CB 1.300 30.994 29.700 -0.011 0.000 1.082 1204 E HN 0.836 nan 8.360 nan 0.000 0.395 1205 G N 2.795 111.568 108.800 -0.045 0.000 2.531 1205 G HA2 0.417 4.378 3.960 0.001 0.000 0.313 1205 G HA3 0.417 4.378 3.960 0.001 0.000 0.313 1205 G C -2.457 172.393 174.900 -0.084 0.000 1.238 1205 G CA -1.179 43.892 45.100 -0.049 0.000 0.994 1205 G HN 0.299 nan 8.290 nan 0.000 0.493 1206 P HA 0.102 nan 4.420 nan 0.000 0.270 1206 P C -0.897 176.376 177.300 -0.046 0.000 1.227 1206 P CA 0.003 63.108 63.100 0.007 0.000 0.788 1206 P CB 0.296 32.020 31.700 0.040 0.000 0.926 1207 Y N -0.382 119.938 120.300 0.034 0.000 2.301 1207 Y HA 0.199 4.750 4.550 0.001 0.000 0.328 1207 Y C 1.637 177.555 175.900 0.031 0.000 1.242 1207 Y CA 0.200 58.321 58.100 0.035 0.000 1.323 1207 Y CB 0.518 39.015 38.460 0.062 0.000 1.266 1207 Y HN 0.336 nan 8.280 nan 0.000 0.527 1208 S N 0.912 116.725 115.700 0.188 0.000 2.606 1208 S HA 0.221 4.691 4.470 0.001 0.000 0.257 1208 S C 0.041 174.739 174.600 0.163 0.000 1.327 1208 S CA -0.692 57.585 58.200 0.129 0.000 0.984 1208 S CB 0.313 63.566 63.200 0.087 0.000 0.941 1208 S HN 0.684 nan 8.310 nan 0.000 0.576 1209 S N 1.099 116.874 115.700 0.126 0.000 2.584 1209 S HA 0.323 4.794 4.470 0.001 0.000 0.270 1209 S C 0.168 174.839 174.600 0.118 0.000 1.346 1209 S CA -1.000 57.267 58.200 0.112 0.000 1.018 1209 S CB -0.198 63.054 63.200 0.087 0.000 0.899 1209 S HN 0.602 nan 8.310 nan 0.000 0.542 1210 L N 1.744 123.021 121.223 0.090 0.000 2.416 1210 L HA 0.425 4.766 4.340 0.001 0.000 0.272 1210 L C 0.195 177.070 176.870 0.009 0.000 1.161 1210 L CA 0.054 54.923 54.840 0.048 0.000 0.845 1210 L CB 0.951 43.040 42.059 0.051 0.000 1.119 1210 L HN 0.702 nan 8.230 nan 0.000 0.464 1211 V N 3.463 123.339 119.914 -0.063 0.000 2.604 1211 V HA 0.558 4.679 4.120 0.001 0.000 0.305 1211 V C -0.063 175.917 176.094 -0.189 0.000 1.043 1211 V CA -0.269 61.981 62.300 -0.083 0.000 0.888 1211 V CB 2.335 34.150 31.823 -0.014 0.000 0.995 1211 V HN 0.936 nan 8.190 nan 0.000 0.429 1212 S N 4.785 120.404 115.700 -0.134 0.000 2.509 1212 S HA 0.742 5.212 4.470 0.001 0.000 0.297 1212 S C -0.865 173.665 174.600 -0.117 0.000 1.118 1212 S CA -0.496 57.614 58.200 -0.150 0.000 1.074 1212 S CB 1.387 64.520 63.200 -0.112 0.000 1.038 1212 S HN 1.053 nan 8.310 nan 0.000 0.498 1213 C N 3.334 122.567 119.300 -0.112 0.000 2.985 1213 C HA 0.672 5.132 4.460 0.001 0.000 0.332 1213 C C -0.842 174.121 174.990 -0.045 0.000 1.164 1213 C CA -0.708 58.259 59.018 -0.084 0.000 1.347 1213 C CB 1.215 28.890 27.740 -0.108 0.000 1.764 1213 C HN 1.085 nan 8.230 nan 0.000 0.489 1214 R N 3.088 123.552 120.500 -0.060 0.000 2.460 1214 R HA 0.650 4.991 4.340 0.001 0.000 0.303 1214 R C 0.355 176.619 176.300 -0.061 0.000 0.968 1214 R CA 0.051 56.120 56.100 -0.051 0.000 0.889 1214 R CB 1.545 31.773 30.300 -0.120 0.000 1.123 1214 R HN 0.920 nan 8.270 nan 0.000 0.455 1215 T N 0.565 115.121 114.554 0.003 0.000 2.813 1215 T HA 0.127 4.478 4.350 0.001 0.000 0.297 1215 T C 0.363 175.084 174.700 0.035 0.000 1.036 1215 T CA -0.328 61.750 62.100 -0.036 0.000 1.044 1215 T CB 0.476 69.386 68.868 0.071 0.000 0.993 1215 T HN 0.648 nan 8.240 nan 0.000 0.535 1216 H N 0.231 119.350 119.070 0.082 0.000 2.679 1216 H HA 0.186 4.742 4.556 0.001 0.000 0.369 1216 H C 0.804 176.217 175.328 0.141 0.000 1.178 1216 H CA -0.644 55.462 56.048 0.096 0.000 1.419 1216 H CB 0.507 30.293 29.762 0.041 0.000 1.458 1216 H HN 0.569 nan 8.280 nan 0.000 0.605 1217 Q N 1.533 121.492 119.800 0.265 0.000 2.373 1217 Q HA 0.099 4.440 4.340 0.001 0.000 0.255 1217 Q C -0.240 175.801 176.000 0.068 0.000 0.980 1217 Q CA -0.121 55.753 55.803 0.119 0.000 0.882 1217 Q CB 0.899 29.599 28.738 -0.064 0.000 1.249 1217 Q HN 0.521 nan 8.270 nan 0.000 0.438 1218 E N 0.821 121.046 120.200 0.043 0.000 2.277 1218 E HA 0.253 4.603 4.350 0.001 0.000 0.266 1218 E C -0.725 175.869 176.600 -0.011 0.000 0.901 1218 E CA -0.715 55.702 56.400 0.028 0.000 0.782 1218 E CB 2.019 31.753 29.700 0.058 0.000 1.228 1218 E HN 0.488 nan 8.360 nan 0.000 0.424 1219 V N -0.225 119.683 119.914 -0.010 0.000 2.901 1219 V HA 0.142 4.262 4.120 0.001 0.000 0.307 1219 V C -2.283 173.812 176.094 0.001 0.000 1.084 1219 V CA -1.073 61.215 62.300 -0.020 0.000 1.184 1219 V CB -0.479 31.352 31.823 0.013 0.000 0.941 1219 V HN 0.466 nan 8.190 nan 0.000 0.493 1220 P HA 0.272 nan 4.420 nan 0.000 0.275 1220 P C -0.033 177.300 177.300 0.056 0.000 1.266 1220 P CA -0.213 62.898 63.100 0.018 0.000 0.793 1220 P CB 0.416 32.114 31.700 -0.004 0.000 1.074 1221 S N -0.991 114.752 115.700 0.072 0.000 2.652 1221 S HA 0.256 4.726 4.470 0.001 0.000 0.267 1221 S C 0.023 174.681 174.600 0.096 0.000 1.201 1221 S CA -0.529 57.720 58.200 0.082 0.000 0.996 1221 S CB -0.259 62.992 63.200 0.084 0.000 1.054 1221 S HN 0.290 nan 8.310 nan 0.000 0.561 1222 E N 2.197 122.451 120.200 0.090 0.000 2.442 1222 E HA 0.231 4.582 4.350 0.001 0.000 0.262 1222 E C -2.249 174.422 176.600 0.118 0.000 1.004 1222 E CA -0.924 55.532 56.400 0.094 0.000 0.928 1222 E CB -0.078 29.667 29.700 0.076 0.000 0.937 1222 E HN 0.407 nan 8.360 nan 0.000 0.446 1223 P HA 0.003 nan 4.420 nan 0.000 0.270 1223 P C -0.040 177.342 177.300 0.136 0.000 1.227 1223 P CA -0.027 63.176 63.100 0.172 0.000 0.788 1223 P CB 0.488 32.230 31.700 0.070 0.000 0.926 1224 G N 0.759 109.657 108.800 0.164 0.000 2.664 1224 G HA2 0.051 4.012 3.960 0.001 0.000 0.242 1224 G HA3 0.051 4.012 3.960 0.001 0.000 0.242 1224 G C -0.176 174.786 174.900 0.102 0.000 1.225 1224 G CA -0.459 44.711 45.100 0.117 0.000 0.849 1224 G HN 0.478 nan 8.290 nan 0.000 0.581 1225 R N -0.195 120.350 120.500 0.074 0.000 2.619 1225 R HA 0.005 4.346 4.340 0.001 0.000 0.268 1225 R C 0.301 176.630 176.300 0.048 0.000 0.990 1225 R CA -0.016 56.124 56.100 0.066 0.000 1.092 1225 R CB 0.026 30.362 30.300 0.060 0.000 0.935 1225 R HN 0.377 nan 8.270 nan 0.000 0.415 1226 L N 3.560 124.805 121.223 0.036 0.000 2.367 1226 L HA 0.322 4.663 4.340 0.001 0.000 0.275 1226 L C 0.313 177.065 176.870 -0.197 0.000 1.129 1226 L CA -0.410 54.370 54.840 -0.099 0.000 0.839 1226 L CB 1.220 43.197 42.059 -0.136 0.000 1.133 1226 L HN 0.669 nan 8.230 nan 0.000 0.453 1227 A N 4.015 126.625 122.820 -0.349 0.000 2.330 1227 A HA 0.800 5.120 4.320 0.001 0.000 0.327 1227 A C -1.072 176.196 177.584 -0.527 0.000 1.155 1227 A CA -0.368 51.507 52.037 -0.270 0.000 0.803 1227 A CB 0.626 19.538 19.000 -0.146 0.000 1.208 1227 A HN 0.512 nan 8.150 nan 0.000 0.477 1228 F N 1.431 121.329 119.950 -0.088 0.000 2.449 1228 F HA 0.376 4.903 4.527 0.001 0.000 0.342 1228 F C 0.091 175.836 175.800 -0.093 0.000 1.127 1228 F CA -0.606 57.320 58.000 -0.124 0.000 0.975 1228 F CB 2.061 40.967 39.000 -0.157 0.000 1.146 1228 F HN 0.495 nan 8.300 nan 0.000 0.444 1229 N N 2.254 120.977 118.700 0.039 0.000 2.527 1229 N HA 0.306 5.047 4.740 0.001 0.000 0.236 1229 N C -0.911 174.611 175.510 0.020 0.000 0.999 1229 N CA -0.259 52.799 53.050 0.013 0.000 0.935 1229 N CB 1.312 39.780 38.487 -0.031 0.000 1.132 1229 N HN 0.249 nan 8.380 nan 0.000 0.511 1230 V N 2.947 122.876 119.914 0.026 0.000 2.450 1230 V HA -0.001 4.120 4.120 0.001 0.000 0.281 1230 V C 1.371 177.463 176.094 -0.002 0.000 1.019 1230 V CA 0.064 62.370 62.300 0.010 0.000 1.062 1230 V CB 0.557 32.383 31.823 0.005 0.000 0.979 1230 V HN 0.448 nan 8.190 nan 0.000 0.477 1231 V N 3.520 123.429 119.914 -0.008 0.000 2.825 1231 V HA 0.108 4.228 4.120 0.001 0.000 0.246 1231 V C 0.921 177.011 176.094 -0.008 0.000 1.068 1231 V CA 1.323 63.616 62.300 -0.012 0.000 1.088 1231 V CB 0.154 31.966 31.823 -0.018 0.000 0.733 1231 V HN 1.002 nan 8.190 nan 0.000 0.468 1232 S N -1.289 114.407 115.700 -0.006 0.000 2.683 1232 S HA 0.158 4.629 4.470 0.001 0.000 0.269 1232 S C 0.724 175.324 174.600 0.001 0.000 1.165 1232 S CA 0.253 58.452 58.200 -0.002 0.000 0.840 1232 S CB 0.985 64.184 63.200 -0.001 0.000 1.169 1232 S HN 0.346 nan 8.310 nan 0.000 0.490 1233 S N -0.185 115.519 115.700 0.008 0.000 2.555 1233 S HA 0.050 4.521 4.470 0.001 0.000 0.230 1233 S C 1.273 175.886 174.600 0.021 0.000 0.978 1233 S CA 1.377 59.586 58.200 0.016 0.000 0.934 1233 S CB -1.017 62.195 63.200 0.020 0.000 0.766 1233 S HN 1.537 nan 8.310 nan 0.000 0.533 1234 T N -2.246 112.314 114.554 0.009 0.000 3.058 1234 T HA 0.492 4.843 4.350 0.001 0.000 0.278 1234 T C -0.021 174.663 174.700 -0.025 0.000 0.974 1234 T CA -0.278 61.824 62.100 0.003 0.000 0.893 1234 T CB 0.312 69.189 68.868 0.015 0.000 1.138 1234 T HN 0.142 nan 8.240 nan 0.000 0.529 1235 V N 1.188 121.087 119.914 -0.025 0.000 2.709 1235 V HA 0.821 4.942 4.120 0.001 0.000 0.308 1235 V C -0.542 175.530 176.094 -0.036 0.000 1.062 1235 V CA -0.541 61.736 62.300 -0.038 0.000 0.901 1235 V CB 1.847 33.653 31.823 -0.027 0.000 1.003 1235 V HN 0.430 nan 8.190 nan 0.000 0.425 1236 T N 2.746 117.270 114.554 -0.049 0.000 2.894 1236 T HA 0.392 4.742 4.350 0.001 0.000 0.309 1236 T C -1.452 173.219 174.700 -0.049 0.000 1.208 1236 T CA -0.447 61.636 62.100 -0.028 0.000 1.016 1236 T CB 2.017 70.885 68.868 0.001 0.000 1.192 1236 T HN 0.777 nan 8.240 nan 0.000 0.491 1237 Q N 4.170 123.943 119.800 -0.045 0.000 2.431 1237 Q HA 0.443 4.784 4.340 0.001 0.000 0.249 1237 Q C -1.054 174.858 176.000 -0.147 0.000 1.025 1237 Q CA -0.782 54.968 55.803 -0.088 0.000 0.835 1237 Q CB 0.783 29.470 28.738 -0.085 0.000 1.207 1237 Q HN 0.621 nan 8.270 nan 0.000 0.490 1238 L N 3.627 124.740 121.223 -0.183 0.000 2.349 1238 L HA 0.467 4.807 4.340 0.001 0.000 0.275 1238 L C -0.882 175.855 176.870 -0.222 0.000 1.115 1238 L CA 0.600 55.245 54.840 -0.326 0.000 0.820 1238 L CB 1.378 43.291 42.059 -0.244 0.000 1.135 1238 L HN 0.659 nan 8.230 nan 0.000 0.445 1239 S N 3.400 118.930 115.700 -0.284 0.000 2.541 1239 S HA 0.835 5.305 4.470 0.001 0.000 0.271 1239 S C -1.360 173.154 174.600 -0.144 0.000 1.133 1239 S CA -0.754 57.245 58.200 -0.335 0.000 0.876 1239 S CB 0.877 63.858 63.200 -0.364 0.000 1.105 1239 S HN 0.856 nan 8.310 nan 0.000 0.470 1240 W N 0.697 121.841 121.300 -0.261 0.000 3.062 1240 W HA 0.911 5.572 4.660 0.001 0.000 0.336 1240 W C -0.612 175.796 176.519 -0.186 0.000 1.224 1240 W CA -1.074 56.137 57.345 -0.223 0.000 1.159 1240 W CB 0.840 30.158 29.460 -0.236 0.000 1.454 1240 W HN 0.864 nan 8.180 nan 0.000 0.569 1241 A N 0.937 123.797 122.820 0.066 0.000 2.264 1241 A HA 0.454 4.774 4.320 0.001 0.000 0.304 1241 A C -0.188 177.500 177.584 0.174 0.000 1.100 1241 A CA -0.694 51.358 52.037 0.024 0.000 0.839 1241 A CB 0.771 19.790 19.000 0.032 0.000 1.121 1241 A HN 0.771 nan 8.150 nan 0.000 0.496 1242 E N 0.727 121.016 120.200 0.147 0.000 2.413 1242 E HA 0.178 4.529 4.350 0.001 0.000 0.263 1242 E C -2.131 174.599 176.600 0.216 0.000 1.015 1242 E CA -1.446 55.110 56.400 0.261 0.000 0.916 1242 E CB 0.214 30.030 29.700 0.192 0.000 0.947 1242 E HN 0.308 nan 8.360 nan 0.000 0.440 1243 P HA -0.116 nan 4.420 nan 0.000 0.263 1243 P C -0.405 176.967 177.300 0.121 0.000 1.175 1243 P CA 0.375 63.576 63.100 0.168 0.000 0.761 1243 P CB 0.694 32.486 31.700 0.153 0.000 0.794 1244 A N 3.561 126.443 122.820 0.102 0.000 1.972 1244 A HA -0.151 4.170 4.320 0.001 0.000 0.219 1244 A C 0.539 178.173 177.584 0.085 0.000 1.169 1244 A CA 1.452 53.539 52.037 0.085 0.000 0.635 1244 A CB -0.471 18.576 19.000 0.078 0.000 0.810 1244 A HN 0.662 nan 8.150 nan 0.000 0.446 1245 E N -0.538 119.718 120.200 0.092 0.000 2.207 1245 E HA 0.271 4.622 4.350 0.001 0.000 0.250 1245 E C 0.708 177.358 176.600 0.083 0.000 0.890 1245 E CA 0.243 56.702 56.400 0.097 0.000 0.749 1245 E CB 1.171 30.940 29.700 0.114 0.000 1.193 1245 E HN 0.438 nan 8.360 nan 0.000 0.423 1246 T N 0.167 114.764 114.554 0.072 0.000 2.821 1246 T HA -0.152 4.198 4.350 0.001 0.000 0.267 1246 T C 1.000 175.707 174.700 0.012 0.000 1.046 1246 T CA 0.582 62.703 62.100 0.035 0.000 1.139 1246 T CB -0.162 68.718 68.868 0.020 0.000 0.871 1246 T HN 0.452 nan 8.240 nan 0.000 0.454 1247 N N 1.739 120.476 118.700 0.063 0.000 2.708 1247 N HA -0.102 4.638 4.740 0.001 0.000 0.251 1247 N C 0.358 175.854 175.510 -0.024 0.000 1.123 1247 N CA 1.345 54.443 53.050 0.081 0.000 0.739 1247 N CB -1.579 36.947 38.487 0.067 0.000 1.113 1247 N HN 1.101 nan 8.380 nan 0.000 0.561 1248 G N -0.818 107.886 108.800 -0.160 0.000 2.345 1248 G HA2 0.281 4.241 3.960 0.001 0.000 0.285 1248 G HA3 0.281 4.241 3.960 0.001 0.000 0.285 1248 G C -1.965 172.629 174.900 -0.511 0.000 1.297 1248 G CA -0.644 44.049 45.100 -0.677 0.000 0.875 1248 G HN 0.103 nan 8.290 nan 0.000 0.506 1249 E N 0.353 120.211 120.200 -0.569 0.000 2.046 1249 E HA 0.563 4.913 4.350 0.001 0.000 0.279 1249 E C 0.354 176.813 176.600 -0.236 0.000 0.989 1249 E CA -0.486 55.746 56.400 -0.280 0.000 0.798 1249 E CB 0.466 30.038 29.700 -0.213 0.000 1.086 1249 E HN 0.421 nan 8.360 nan 0.000 0.399 1250 I N 3.978 124.436 120.570 -0.187 0.000 2.618 1250 I HA -0.012 4.159 4.170 0.001 0.000 0.284 1250 I C 1.244 177.226 176.117 -0.226 0.000 1.146 1250 I CA 0.575 61.732 61.300 -0.238 0.000 1.425 1250 I CB 0.901 38.766 38.000 -0.226 0.000 1.383 1250 I HN 0.706 nan 8.210 nan 0.000 0.562 1251 T N 1.695 116.075 114.554 -0.290 0.000 2.955 1251 T HA 0.562 4.912 4.350 0.001 0.000 0.251 1251 T C 0.269 174.850 174.700 -0.199 0.000 1.002 1251 T CA 0.039 62.011 62.100 -0.213 0.000 0.970 1251 T CB 0.596 69.342 68.868 -0.204 0.000 1.091 1251 T HN 0.646 nan 8.240 nan 0.000 0.495 1252 A N 0.041 122.666 122.820 -0.326 0.000 2.610 1252 A HA 0.740 5.061 4.320 0.001 0.000 0.291 1252 A C -2.234 175.182 177.584 -0.281 0.000 1.086 1252 A CA -1.016 50.915 52.037 -0.177 0.000 0.677 1252 A CB 0.994 19.959 19.000 -0.058 0.000 1.278 1252 A HN 0.247 nan 8.150 nan 0.000 0.414 1253 Y N -0.080 120.373 120.300 0.254 0.000 2.499 1253 Y HA 0.641 5.192 4.550 0.001 0.000 0.347 1253 Y C 0.133 176.226 175.900 0.322 0.000 0.987 1253 Y CA -0.416 57.865 58.100 0.301 0.000 1.044 1253 Y CB 2.260 40.860 38.460 0.233 0.000 1.245 1253 Y HN 0.758 nan 8.280 nan 0.000 0.461 1254 E N 1.813 122.231 120.200 0.362 0.000 2.199 1254 E HA 0.633 4.984 4.350 0.001 0.000 0.265 1254 E C -1.904 174.657 176.600 -0.064 0.000 0.882 1254 E CA -0.671 55.756 56.400 0.045 0.000 0.759 1254 E CB 1.486 30.972 29.700 -0.356 0.000 1.148 1254 E HN 0.459 nan 8.360 nan 0.000 0.412 1255 V N 4.543 124.439 119.914 -0.029 0.000 2.384 1255 V HA 0.327 4.447 4.120 0.001 0.000 0.287 1255 V C -0.267 175.866 176.094 0.065 0.000 1.020 1255 V CA -0.741 61.544 62.300 -0.026 0.000 0.850 1255 V CB 1.145 32.980 31.823 0.021 0.000 0.987 1255 V HN 0.819 nan 8.190 nan 0.000 0.436 1256 C N 5.568 124.900 119.300 0.053 0.000 2.411 1256 C HA 0.892 5.352 4.460 0.001 0.000 0.330 1256 C C -0.550 174.524 174.990 0.139 0.000 1.224 1256 C CA -0.840 58.199 59.018 0.035 0.000 1.770 1256 C CB 0.636 28.351 27.740 -0.041 0.000 2.297 1256 C HN 0.925 nan 8.230 nan 0.000 0.507 1257 Y N 0.020 120.292 120.300 -0.047 0.000 2.552 1257 Y HA 0.855 5.405 4.550 0.001 0.000 0.337 1257 Y C -0.358 175.507 175.900 -0.058 0.000 1.094 1257 Y CA -0.760 57.236 58.100 -0.174 0.000 1.028 1257 Y CB 1.192 39.440 38.460 -0.353 0.000 1.321 1257 Y HN 0.978 nan 8.280 nan 0.000 0.456 1258 G N 2.222 111.062 108.800 0.066 0.000 2.547 1258 G HA2 0.437 4.398 3.960 0.001 0.000 0.291 1258 G HA3 0.437 4.398 3.960 0.001 0.000 0.291 1258 G C -2.036 172.829 174.900 -0.057 0.000 1.471 1258 G CA -1.275 43.870 45.100 0.074 0.000 0.798 1258 G HN 0.634 nan 8.290 nan 0.000 0.504 1259 L N 0.818 121.883 121.223 -0.263 0.000 2.525 1259 L HA 0.350 4.691 4.340 0.001 0.000 0.278 1259 L C 0.947 177.657 176.870 -0.266 0.000 1.218 1259 L CA 0.168 54.705 54.840 -0.505 0.000 0.878 1259 L CB 0.371 42.201 42.059 -0.382 0.000 1.127 1259 L HN 0.651 nan 8.230 nan 0.000 0.492 1260 V N 0.984 120.745 119.914 -0.254 0.000 3.001 1260 V HA 0.659 4.779 4.120 0.001 0.000 0.314 1260 V C -0.038 175.981 176.094 -0.125 0.000 1.099 1260 V CA -1.289 60.925 62.300 -0.142 0.000 0.989 1260 V CB 1.967 33.734 31.823 -0.093 0.000 1.040 1260 V HN 0.849 nan 8.190 nan 0.000 0.434 1261 N N 0.453 119.103 118.700 -0.084 0.000 2.366 1261 N HA 0.203 4.943 4.740 0.001 0.000 0.277 1261 N C 0.366 175.845 175.510 -0.051 0.000 1.275 1261 N CA -0.207 52.803 53.050 -0.067 0.000 0.964 1261 N CB -0.095 38.361 38.487 -0.051 0.000 1.167 1261 N HN 0.668 nan 8.380 nan 0.000 0.568 1262 D N -1.506 118.871 120.400 -0.040 0.000 2.384 1262 D HA -0.051 4.590 4.640 0.001 0.000 0.222 1262 D C -0.524 175.762 176.300 -0.022 0.000 0.976 1262 D CA 1.121 55.103 54.000 -0.029 0.000 0.915 1262 D CB -0.126 40.660 40.800 -0.023 0.000 0.896 1262 D HN 0.445 nan 8.370 nan 0.000 0.523 1263 D N 0.307 120.693 120.400 -0.023 0.000 2.945 1263 D HA 0.058 4.698 4.640 0.001 0.000 0.366 1263 D C -0.612 175.678 176.300 -0.016 0.000 1.352 1263 D CA -0.390 53.601 54.000 -0.016 0.000 0.810 1263 D CB -0.032 40.760 40.800 -0.013 0.000 1.170 1263 D HN -0.101 nan 8.370 nan 0.000 0.461 1264 N N 1.500 120.188 118.700 -0.020 0.000 2.708 1264 N HA -0.249 4.492 4.740 0.001 0.000 0.255 1264 N C -0.099 175.399 175.510 -0.020 0.000 1.046 1264 N CA 0.581 53.621 53.050 -0.016 0.000 0.715 1264 N CB -1.175 37.310 38.487 -0.002 0.000 0.895 1264 N HN 0.476 nan 8.380 nan 0.000 0.545 1265 R N -0.178 120.303 120.500 -0.031 0.000 2.628 1265 R HA 0.496 4.836 4.340 0.001 0.000 0.288 1265 R C -2.955 173.318 176.300 -0.046 0.000 0.980 1265 R CA -1.803 54.277 56.100 -0.032 0.000 0.891 1265 R CB 1.872 32.155 30.300 -0.029 0.000 1.188 1265 R HN -0.204 nan 8.270 nan 0.000 0.450 1266 P HA -0.023 nan 4.420 nan 0.000 0.262 1266 P C -0.024 177.242 177.300 -0.057 0.000 1.182 1266 P CA 0.322 63.389 63.100 -0.054 0.000 0.761 1266 P CB 0.392 32.065 31.700 -0.045 0.000 0.795 1267 I N 0.649 121.176 120.570 -0.072 0.000 4.530 1267 I HA 0.400 4.570 4.170 0.001 0.000 0.318 1267 I C 0.725 176.804 176.117 -0.063 0.000 1.257 1267 I CA 0.140 61.401 61.300 -0.065 0.000 1.301 1267 I CB 0.350 38.306 38.000 -0.073 0.000 1.297 1267 I HN 0.255 nan 8.210 nan 0.000 0.451 1268 G N 1.695 110.450 108.800 -0.075 0.000 2.753 1268 G HA2 0.653 4.614 3.960 0.001 0.000 0.285 1268 G HA3 0.653 4.614 3.960 0.001 0.000 0.285 1268 G C -2.747 172.122 174.900 -0.051 0.000 1.344 1268 G CA -1.137 43.927 45.100 -0.059 0.000 1.050 1268 G HN 0.037 nan 8.290 nan 0.000 0.532 1269 P HA 0.325 nan 4.420 nan 0.000 0.271 1269 P C -0.580 176.683 177.300 -0.062 0.000 1.218 1269 P CA -0.309 62.766 63.100 -0.041 0.000 0.780 1269 P CB 0.783 32.466 31.700 -0.027 0.000 0.901 1270 M N 2.912 122.467 119.600 -0.075 0.000 2.077 1270 M HA 0.186 4.667 4.480 0.001 0.000 0.348 1270 M C -0.189 176.026 176.300 -0.142 0.000 1.252 1270 M CA 0.123 55.355 55.300 -0.112 0.000 1.096 1270 M CB 0.193 32.739 32.600 -0.089 0.000 1.568 1270 M HN 0.091 nan 8.290 nan 0.000 0.456 1271 K N 4.741 124.968 120.400 -0.288 0.000 2.276 1271 K HA 0.320 4.640 4.320 0.001 0.000 0.283 1271 K C -0.711 175.776 176.600 -0.187 0.000 1.044 1271 K CA -0.248 55.887 56.287 -0.252 0.000 0.944 1271 K CB 0.907 33.094 32.500 -0.522 0.000 1.012 1271 K HN 0.561 nan 8.250 nan 0.000 0.472 1272 K N 1.850 122.277 120.400 0.046 0.000 2.221 1272 K HA 0.441 4.762 4.320 0.001 0.000 0.258 1272 K C -1.012 175.723 176.600 0.224 0.000 0.944 1272 K CA -0.819 55.507 56.287 0.065 0.000 0.823 1272 K CB 2.007 34.511 32.500 0.007 0.000 1.113 1272 K HN 0.174 nan 8.250 nan 0.000 0.431 1273 V N 4.110 124.122 119.914 0.164 0.000 2.525 1273 V HA 0.274 4.394 4.120 0.001 0.000 0.299 1273 V C -1.027 175.164 176.094 0.161 0.000 1.034 1273 V CA -0.941 61.483 62.300 0.206 0.000 0.863 1273 V CB 1.427 33.346 31.823 0.160 0.000 0.999 1273 V HN 0.555 nan 8.190 nan 0.000 0.423 1274 L N 5.601 126.930 121.223 0.177 0.000 2.264 1274 L HA 0.500 4.840 4.340 0.001 0.000 0.289 1274 L C -0.052 176.944 176.870 0.210 0.000 1.044 1274 L CA 0.069 55.026 54.840 0.195 0.000 0.807 1274 L CB 1.708 43.873 42.059 0.177 0.000 1.192 1274 L HN 0.451 nan 8.230 nan 0.000 0.425 1275 V N 3.074 123.145 119.914 0.262 0.000 2.318 1275 V HA 0.175 4.295 4.120 0.001 0.000 0.271 1275 V C 0.615 176.845 176.094 0.226 0.000 1.030 1275 V CA -0.403 62.055 62.300 0.262 0.000 0.844 1275 V CB 1.143 33.191 31.823 0.375 0.000 1.015 1275 V HN 0.674 nan 8.190 nan 0.000 0.460 1276 D N 3.549 124.042 120.400 0.156 0.000 2.347 1276 D HA -0.035 4.605 4.640 0.001 0.000 0.213 1276 D C 0.778 177.129 176.300 0.085 0.000 0.985 1276 D CA 0.528 54.591 54.000 0.105 0.000 0.879 1276 D CB 0.169 41.016 40.800 0.079 0.000 0.919 1276 D HN 0.559 nan 8.370 nan 0.000 0.526 1277 N N 0.438 119.205 118.700 0.112 0.000 2.527 1277 N HA 0.158 4.898 4.740 0.001 0.000 0.236 1277 N C -1.958 173.643 175.510 0.152 0.000 0.999 1277 N CA -1.785 51.323 53.050 0.097 0.000 0.935 1277 N CB 1.748 40.279 38.487 0.074 0.000 1.132 1277 N HN -0.138 nan 8.380 nan 0.000 0.511 1278 P HA -0.098 nan 4.420 nan 0.000 0.230 1278 P C 0.350 177.793 177.300 0.239 0.000 1.158 1278 P CA 0.999 64.225 63.100 0.210 0.000 0.769 1278 P CB 0.435 32.163 31.700 0.046 0.000 0.807 1279 K N -0.515 119.957 120.400 0.120 0.000 2.365 1279 K HA 0.028 4.349 4.320 0.001 0.000 0.197 1279 K C 1.079 177.685 176.600 0.009 0.000 1.042 1279 K CA 0.045 56.367 56.287 0.059 0.000 0.987 1279 K CB -0.101 32.415 32.500 0.026 0.000 0.779 1279 K HN 0.133 nan 8.250 nan 0.000 0.484 1280 N N 1.654 120.375 118.700 0.035 0.000 2.521 1280 N HA 0.070 4.810 4.740 0.001 0.000 0.236 1280 N C -0.518 174.895 175.510 -0.161 0.000 1.067 1280 N CA -0.146 52.877 53.050 -0.045 0.000 0.939 1280 N CB 0.454 38.950 38.487 0.015 0.000 1.201 1280 N HN 0.019 nan 8.380 nan 0.000 0.511 1281 R N 2.925 123.150 120.500 -0.459 0.000 2.831 1281 R HA 0.264 4.605 4.340 0.001 0.000 0.337 1281 R C -0.483 174.933 176.300 -1.474 0.000 1.200 1281 R CA -0.059 55.316 56.100 -1.208 0.000 1.088 1281 R CB 0.374 29.976 30.300 -1.163 0.000 1.397 1281 R HN 0.478 nan 8.270 nan 0.000 0.581 1282 M N 1.146 120.255 119.600 -0.819 0.000 2.446 1282 M HA 0.421 4.902 4.480 0.001 0.000 0.294 1282 M C -2.045 174.116 176.300 -0.231 0.000 1.158 1282 M CA -1.043 53.943 55.300 -0.524 0.000 0.899 1282 M CB 2.323 34.728 32.600 -0.325 0.000 1.687 1282 M HN 0.018 nan 8.290 nan 0.000 0.455 1283 L N 4.312 125.473 121.223 -0.103 0.000 2.476 1283 L HA 0.582 4.922 4.340 0.001 0.000 0.269 1283 L C -2.039 174.803 176.870 -0.047 0.000 0.965 1283 L CA -0.465 54.382 54.840 0.012 0.000 0.845 1283 L CB 1.964 44.127 42.059 0.175 0.000 1.259 1283 L HN 0.706 nan 8.230 nan 0.000 0.403 1284 L N 6.453 127.643 121.223 -0.054 0.000 2.268 1284 L HA 0.567 4.907 4.340 0.001 0.000 0.289 1284 L C -0.885 175.929 176.870 -0.094 0.000 1.064 1284 L CA 0.319 55.117 54.840 -0.070 0.000 0.824 1284 L CB 0.388 42.415 42.059 -0.053 0.000 1.202 1284 L HN 0.491 nan 8.230 nan 0.000 0.433 1285 I N 5.746 126.236 120.570 -0.133 0.000 2.330 1285 I HA 0.338 4.508 4.170 0.001 0.000 0.289 1285 I C -0.002 176.020 176.117 -0.159 0.000 1.001 1285 I CA -0.396 60.776 61.300 -0.213 0.000 1.193 1285 I CB 1.045 38.811 38.000 -0.390 0.000 1.345 1285 I HN 0.654 nan 8.210 nan 0.000 0.461 1286 E N 5.142 125.275 120.200 -0.112 0.000 2.316 1286 E HA 0.488 4.838 4.350 0.001 0.000 0.258 1286 E C -0.390 176.186 176.600 -0.039 0.000 0.952 1286 E CA -0.921 55.441 56.400 -0.063 0.000 0.818 1286 E CB 0.910 30.595 29.700 -0.026 0.000 1.260 1286 E HN 0.422 nan 8.360 nan 0.000 0.416 1287 N N -0.413 118.279 118.700 -0.014 0.000 2.747 1287 N HA -0.156 4.584 4.740 0.001 0.000 0.249 1287 N C -0.745 174.776 175.510 0.018 0.000 1.107 1287 N CA 0.667 53.727 53.050 0.016 0.000 0.707 1287 N CB -1.667 36.847 38.487 0.044 0.000 1.054 1287 N HN 0.501 nan 8.380 nan 0.000 0.555 1288 L N 0.082 121.282 121.223 -0.040 0.000 2.476 1288 L HA 0.213 4.553 4.340 0.001 0.000 0.255 1288 L C 1.338 178.266 176.870 0.097 0.000 1.218 1288 L CA -0.160 54.639 54.840 -0.067 0.000 0.819 1288 L CB 0.406 42.291 42.059 -0.290 0.000 1.119 1288 L HN -0.025 nan 8.230 nan 0.000 0.485 1289 R N 0.693 121.358 120.500 0.276 0.000 2.349 1289 R HA 0.223 4.563 4.340 0.001 0.000 0.299 1289 R C -0.572 175.836 176.300 0.180 0.000 1.027 1289 R CA -0.632 55.598 56.100 0.217 0.000 0.958 1289 R CB 0.691 31.117 30.300 0.210 0.000 1.047 1289 R HN 0.520 nan 8.270 nan 0.000 0.468 1290 E N 1.057 121.318 120.200 0.103 0.000 2.452 1290 E HA -0.064 4.286 4.350 0.001 0.000 0.261 1290 E C 0.041 176.683 176.600 0.069 0.000 0.987 1290 E CA 0.381 56.826 56.400 0.074 0.000 0.926 1290 E CB 0.466 30.194 29.700 0.047 0.000 0.934 1290 E HN 0.611 nan 8.360 nan 0.000 0.452 1291 S N 1.297 117.033 115.700 0.060 0.000 3.402 1291 S HA -0.177 4.293 4.470 0.001 0.000 0.329 1291 S C -0.224 174.398 174.600 0.037 0.000 1.194 1291 S CA 0.782 59.007 58.200 0.041 0.000 0.951 1291 S CB -0.826 62.388 63.200 0.024 0.000 0.975 1291 S HN 0.453 nan 8.310 nan 0.000 0.574 1292 Q N 0.374 120.217 119.800 0.071 0.000 2.293 1292 Q HA 0.443 4.784 4.340 0.001 0.000 0.261 1292 Q C -2.731 173.282 176.000 0.022 0.000 0.960 1292 Q CA -2.202 53.608 55.803 0.011 0.000 0.882 1292 Q CB 1.302 30.029 28.738 -0.018 0.000 1.275 1292 Q HN 0.139 nan 8.270 nan 0.000 0.445 1293 P HA 0.191 nan 4.420 nan 0.000 0.276 1293 P C -1.204 175.995 177.300 -0.169 0.000 1.235 1293 P CA 0.103 63.176 63.100 -0.045 0.000 0.772 1293 P CB 0.271 31.933 31.700 -0.062 0.000 0.871 1294 Y N 1.264 121.555 120.300 -0.014 0.000 2.425 1294 Y HA 0.441 4.991 4.550 0.001 0.000 0.344 1294 Y C 0.900 176.715 175.900 -0.142 0.000 0.969 1294 Y CA -0.818 57.212 58.100 -0.118 0.000 1.052 1294 Y CB 2.200 40.534 38.460 -0.209 0.000 1.215 1294 Y HN 0.211 nan 8.280 nan 0.000 0.451 1295 R N 2.885 123.360 120.500 -0.043 0.000 2.297 1295 R HA 0.467 4.807 4.340 0.001 0.000 0.308 1295 R C -1.963 174.291 176.300 -0.077 0.000 1.029 1295 R CA -0.318 55.790 56.100 0.014 0.000 0.929 1295 R CB 0.548 30.858 30.300 0.017 0.000 1.046 1295 R HN 0.663 nan 8.270 nan 0.000 0.461 1296 Y N 1.819 122.242 120.300 0.204 0.000 2.409 1296 Y HA 0.350 4.901 4.550 0.001 0.000 0.343 1296 Y C -0.029 175.951 175.900 0.132 0.000 0.973 1296 Y CA -0.614 57.620 58.100 0.224 0.000 1.064 1296 Y CB 2.528 41.188 38.460 0.333 0.000 1.207 1296 Y HN 0.680 nan 8.280 nan 0.000 0.452 1297 T N -0.308 114.364 114.554 0.198 0.000 2.876 1297 T HA 0.846 5.197 4.350 0.001 0.000 0.289 1297 T C -1.265 173.412 174.700 -0.038 0.000 1.014 1297 T CA -0.808 61.333 62.100 0.070 0.000 0.986 1297 T CB 1.402 70.284 68.868 0.024 0.000 1.021 1297 T HN 0.335 nan 8.240 nan 0.000 0.458 1298 V N 2.968 122.803 119.914 -0.133 0.000 2.656 1298 V HA 0.753 4.873 4.120 0.001 0.000 0.307 1298 V C -0.361 175.646 176.094 -0.145 0.000 1.051 1298 V CA -0.995 61.114 62.300 -0.318 0.000 0.893 1298 V CB 1.779 33.127 31.823 -0.792 0.000 0.999 1298 V HN 1.182 nan 8.190 nan 0.000 0.426 1299 K N 2.881 123.264 120.400 -0.029 0.000 2.477 1299 K HA 0.956 5.276 4.320 0.001 0.000 0.255 1299 K C -0.927 175.911 176.600 0.397 0.000 0.952 1299 K CA -0.760 55.620 56.287 0.156 0.000 0.826 1299 K CB 2.809 35.385 32.500 0.126 0.000 1.331 1299 K HN 0.735 nan 8.250 nan 0.000 0.437 1300 A N 1.756 124.774 122.820 0.331 0.000 2.320 1300 A HA 0.624 4.944 4.320 0.001 0.000 0.334 1300 A C -0.889 176.619 177.584 -0.126 0.000 1.147 1300 A CA -0.918 51.147 52.037 0.047 0.000 0.820 1300 A CB 1.270 20.236 19.000 -0.056 0.000 1.218 1300 A HN 0.751 nan 8.150 nan 0.000 0.482 1301 R N 0.688 120.795 120.500 -0.655 0.000 2.670 1301 R HA 0.464 4.805 4.340 0.001 0.000 0.289 1301 R C -0.996 174.937 176.300 -0.612 0.000 0.965 1301 R CA -0.468 55.037 56.100 -0.993 0.000 0.899 1301 R CB 1.363 30.462 30.300 -2.001 0.000 1.173 1301 R HN 1.046 nan 8.270 nan 0.000 0.456 1302 N N 1.014 119.429 118.700 -0.473 0.000 3.439 1302 N HA 0.232 4.973 4.740 0.001 0.000 0.343 1302 N C 0.914 176.238 175.510 -0.310 0.000 1.597 1302 N CA -0.238 52.599 53.050 -0.355 0.000 0.733 1302 N CB -0.276 38.036 38.487 -0.293 0.000 1.973 1302 N HN 0.429 nan 8.380 nan 0.000 0.646 1303 G N -0.506 108.141 108.800 -0.256 0.000 2.505 1303 G HA2 -0.212 3.748 3.960 0.001 0.000 0.220 1303 G HA3 -0.212 3.748 3.960 0.001 0.000 0.220 1303 G C 1.174 175.975 174.900 -0.165 0.000 1.145 1303 G CA 1.704 46.687 45.100 -0.195 0.000 0.761 1303 G HN 0.857 nan 8.290 nan 0.000 0.571 1304 A N -0.631 122.095 122.820 -0.157 0.000 2.167 1304 A HA 0.531 4.851 4.320 0.001 0.000 0.214 1304 A C 1.498 179.017 177.584 -0.109 0.000 1.151 1304 A CA 1.536 53.508 52.037 -0.109 0.000 0.735 1304 A CB -0.354 18.602 19.000 -0.072 0.000 0.802 1304 A HN 1.798 nan 8.150 nan 0.000 0.467 1305 G N -2.400 106.290 108.800 -0.185 0.000 2.297 1305 G HA2 -0.015 3.946 3.960 0.001 0.000 0.209 1305 G HA3 -0.015 3.946 3.960 0.001 0.000 0.209 1305 G C -1.102 173.633 174.900 -0.274 0.000 1.267 1305 G CA -0.557 44.424 45.100 -0.198 0.000 1.127 1305 G HN 0.427 nan 8.290 nan 0.000 0.498 1306 W N 1.150 122.428 121.300 -0.037 0.000 2.417 1306 W HA 0.603 5.264 4.660 0.001 0.000 0.317 1306 W C 0.872 177.377 176.519 -0.024 0.000 1.121 1306 W CA 0.473 57.796 57.345 -0.036 0.000 1.208 1306 W CB 1.677 31.120 29.460 -0.028 0.000 1.253 1306 W HN 0.893 nan 8.180 nan 0.000 0.533 1307 G N 2.876 111.815 108.800 0.231 0.000 2.535 1307 G HA2 0.583 4.544 3.960 0.001 0.000 0.303 1307 G HA3 0.583 4.544 3.960 0.001 0.000 0.303 1307 G C -2.348 172.643 174.900 0.152 0.000 1.237 1307 G CA -1.328 43.861 45.100 0.148 0.000 0.986 1307 G HN 0.219 nan 8.290 nan 0.000 0.494 1308 P HA 0.150 nan 4.420 nan 0.000 0.271 1308 P C -0.546 176.797 177.300 0.071 0.000 1.244 1308 P CA -0.005 63.140 63.100 0.075 0.000 0.793 1308 P CB 1.069 32.807 31.700 0.062 0.000 0.984 1309 E N 0.083 120.310 120.200 0.044 0.000 2.231 1309 E HA 0.374 4.724 4.350 0.001 0.000 0.277 1309 E C -0.056 176.564 176.600 0.035 0.000 0.999 1309 E CA -0.732 55.685 56.400 0.028 0.000 0.827 1309 E CB 1.001 30.705 29.700 0.006 0.000 1.101 1309 E HN 0.223 nan 8.360 nan 0.000 0.393 1310 R N 2.154 122.669 120.500 0.025 0.000 2.312 1310 R HA 0.211 4.552 4.340 0.001 0.000 0.311 1310 R C -0.863 175.470 176.300 0.055 0.000 1.004 1310 R CA -0.120 56.003 56.100 0.039 0.000 0.902 1310 R CB 0.879 31.197 30.300 0.031 0.000 1.073 1310 R HN 0.529 nan 8.270 nan 0.000 0.457 1311 E N 2.195 122.445 120.200 0.083 0.000 2.277 1311 E HA 0.756 5.106 4.350 0.001 0.000 0.266 1311 E C -1.728 174.970 176.600 0.164 0.000 0.901 1311 E CA -1.160 55.310 56.400 0.117 0.000 0.782 1311 E CB 1.806 31.558 29.700 0.087 0.000 1.228 1311 E HN 0.723 nan 8.360 nan 0.000 0.424 1312 A N 3.911 126.871 122.820 0.234 0.000 2.532 1312 A HA 0.399 4.720 4.320 0.001 0.000 0.296 1312 A C -1.492 176.247 177.584 0.260 0.000 1.058 1312 A CA -0.705 51.487 52.037 0.259 0.000 0.729 1312 A CB 0.847 20.088 19.000 0.403 0.000 1.285 1312 A HN 0.443 nan 8.150 nan 0.000 0.396 1313 I N 3.387 124.042 120.570 0.142 0.000 2.331 1313 I HA 0.486 4.657 4.170 0.001 0.000 0.292 1313 I C -0.545 175.582 176.117 0.017 0.000 0.998 1313 I CA -0.390 60.973 61.300 0.105 0.000 1.267 1313 I CB 0.976 39.009 38.000 0.055 0.000 1.386 1313 I HN 0.404 nan 8.210 nan 0.000 0.476 1314 I N 5.866 126.448 120.570 0.021 0.000 2.534 1314 I HA 0.261 4.432 4.170 0.001 0.000 0.288 1314 I C -0.406 175.712 176.117 0.002 0.000 1.077 1314 I CA -0.467 60.745 61.300 -0.146 0.000 1.051 1314 I CB 2.106 39.697 38.000 -0.681 0.000 1.234 1314 I HN 0.506 nan 8.210 nan 0.000 0.425 1315 N N 6.764 125.452 118.700 -0.021 0.000 2.469 1315 N HA 0.326 5.066 4.740 0.001 0.000 0.253 1315 N C 0.757 176.264 175.510 -0.004 0.000 0.970 1315 N CA -0.368 52.698 53.050 0.027 0.000 0.940 1315 N CB 1.436 39.932 38.487 0.016 0.000 1.128 1315 N HN 0.564 nan 8.380 nan 0.000 0.503 1316 L N 2.069 123.303 121.223 0.019 0.000 2.551 1316 L HA -0.114 4.226 4.340 0.001 0.000 0.230 1316 L C 1.834 178.705 176.870 0.001 0.000 1.163 1316 L CA 0.756 55.593 54.840 -0.005 0.000 0.826 1316 L CB -0.261 41.804 42.059 0.011 0.000 0.943 1316 L HN 0.551 nan 8.230 nan 0.000 0.452 1317 A N -0.655 122.171 122.820 0.010 0.000 2.123 1317 A HA -0.009 4.312 4.320 0.001 0.000 0.214 1317 A C 1.262 178.846 177.584 0.000 0.000 1.152 1317 A CA 0.991 53.033 52.037 0.008 0.000 0.728 1317 A CB -0.260 18.748 19.000 0.013 0.000 0.814 1317 A HN 0.376 nan 8.150 nan 0.000 0.464 1318 T N -1.014 113.535 114.554 -0.007 0.000 3.390 1318 T HA 0.577 4.928 4.350 0.001 0.000 0.351 1318 T C -0.634 174.055 174.700 -0.017 0.000 1.759 1318 T CA -0.603 61.492 62.100 -0.010 0.000 1.561 1318 T CB 0.439 69.301 68.868 -0.009 0.000 1.011 1318 T HN 0.189 nan 8.240 nan 0.000 0.689 1319 Q N 1.367 121.159 119.800 -0.012 0.000 2.418 1319 Q HA 0.508 4.848 4.340 0.001 0.000 0.282 1319 Q C -2.484 173.515 176.000 -0.001 0.000 1.044 1319 Q CA -1.333 54.465 55.803 -0.010 0.000 0.813 1319 Q CB 1.727 30.454 28.738 -0.019 0.000 1.428 1319 Q HN 0.392 nan 8.270 nan 0.000 0.402 1333 P HA 0.361 nan 4.420 nan 0.000 0.264 1333 P C -0.816 176.488 177.300 0.006 0.000 1.193 1333 P CA 0.402 63.511 63.100 0.016 0.000 0.763 1333 P CB 0.655 32.379 31.700 0.040 0.000 0.810 1334 I N 1.941 122.517 120.570 0.010 0.000 2.525 1334 I HA 0.461 4.632 4.170 0.001 0.000 0.301 1334 I C 0.118 176.233 176.117 -0.004 0.000 0.992 1334 I CA -1.183 60.115 61.300 -0.003 0.000 1.162 1334 I CB 2.053 40.058 38.000 0.007 0.000 1.332 1334 I HN 0.046 nan 8.210 nan 0.000 0.458 1335 V N 2.790 122.671 119.914 -0.054 0.000 2.876 1335 V HA 0.346 4.466 4.120 0.001 0.000 0.312 1335 V C -1.065 174.992 176.094 -0.060 0.000 1.085 1335 V CA -0.557 61.670 62.300 -0.123 0.000 0.945 1335 V CB 2.435 34.061 31.823 -0.329 0.000 1.017 1335 V HN 0.667 nan 8.190 nan 0.000 0.428 1336 D N 2.160 122.593 120.400 0.054 0.000 2.441 1336 D HA 0.560 5.201 4.640 0.001 0.000 0.231 1336 D C 0.737 177.163 176.300 0.209 0.000 1.073 1336 D CA -0.003 54.082 54.000 0.142 0.000 0.850 1336 D CB 1.981 42.913 40.800 0.222 0.000 1.062 1336 D HN 0.592 nan 8.370 nan 0.000 0.524 1337 A N 4.135 127.041 122.820 0.143 0.000 2.019 1337 A HA -0.128 4.192 4.320 0.001 0.000 0.219 1337 A C 0.786 178.516 177.584 0.244 0.000 1.164 1337 A CA 1.110 53.295 52.037 0.247 0.000 0.644 1337 A CB -0.181 18.886 19.000 0.111 0.000 0.805 1337 A HN 0.662 nan 8.150 nan 0.000 0.449 1338 Q N -0.697 119.209 119.800 0.177 0.000 2.490 1338 Q HA 0.494 4.835 4.340 0.001 0.000 0.255 1338 Q C -0.735 175.333 176.000 0.113 0.000 0.997 1338 Q CA -0.001 55.885 55.803 0.137 0.000 0.709 1338 Q CB 1.076 29.878 28.738 0.106 0.000 1.255 1338 Q HN 0.214 nan 8.270 nan 0.000 0.486 1339 S N 0.771 116.535 115.700 0.107 0.000 2.526 1339 S HA 0.408 4.879 4.470 0.001 0.000 0.245 1339 S C 1.246 175.825 174.600 -0.035 0.000 1.103 1339 S CA -0.079 58.184 58.200 0.104 0.000 1.095 1339 S CB 0.453 63.828 63.200 0.291 0.000 0.826 1339 S HN 1.077 nan 8.310 nan 0.000 0.468 1340 G N 1.625 110.399 108.800 -0.043 0.000 2.216 1340 G HA2 -0.308 3.653 3.960 0.001 0.000 0.269 1340 G HA3 -0.308 3.653 3.960 0.001 0.000 0.269 1340 G C 0.602 175.409 174.900 -0.154 0.000 0.981 1340 G CA 0.973 46.032 45.100 -0.067 0.000 0.658 1340 G HN 0.589 nan 8.290 nan 0.000 0.539 1341 E N -0.832 119.172 120.200 -0.327 0.000 2.679 1341 E HA 0.084 4.434 4.350 0.001 0.000 0.221 1341 E C 0.354 176.623 176.600 -0.553 0.000 0.928 1341 E CA 0.194 56.306 56.400 -0.480 0.000 1.296 1341 E CB 0.447 29.708 29.700 -0.733 0.000 1.235 1341 E HN 0.283 nan 8.360 nan 0.000 0.622 1342 D N 1.469 121.602 120.400 -0.446 0.000 2.740 1342 D HA -0.201 4.439 4.640 0.001 0.000 0.231 1342 D C -0.987 175.156 176.300 -0.263 0.000 1.194 1342 D CA 0.603 54.454 54.000 -0.249 0.000 0.673 1342 D CB -1.440 39.288 40.800 -0.121 0.000 0.995 1342 D HN 0.120 nan 8.370 nan 0.000 0.411 1343 Y N -0.012 120.183 120.300 -0.175 0.000 2.712 1343 Y HA 0.039 4.589 4.550 0.001 0.000 0.333 1343 Y C 1.895 177.619 175.900 -0.294 0.000 1.225 1343 Y CA 0.148 58.030 58.100 -0.365 0.000 1.499 1343 Y CB 0.293 38.244 38.460 -0.848 0.000 1.288 1343 Y HN 0.042 nan 8.280 nan 0.000 0.575 1344 D N -0.160 120.204 120.400 -0.060 0.000 2.213 1344 D HA -0.003 4.637 4.640 0.001 0.000 0.205 1344 D C 0.178 176.458 176.300 -0.033 0.000 0.961 1344 D CA 1.030 55.007 54.000 -0.039 0.000 0.853 1344 D CB 0.329 41.108 40.800 -0.035 0.000 0.967 1344 D HN 0.304 nan 8.370 nan 0.000 0.496 1345 S N -0.926 114.699 115.700 -0.125 0.000 2.548 1345 S HA 0.514 4.984 4.470 0.001 0.000 0.276 1345 S C -1.827 172.640 174.600 -0.223 0.000 1.129 1345 S CA -0.770 57.403 58.200 -0.046 0.000 0.931 1345 S CB 0.434 63.620 63.200 -0.024 0.000 1.068 1345 S HN -0.060 nan 8.310 nan 0.000 0.480 1346 F N 3.345 123.296 119.950 0.001 0.000 2.426 1346 F HA 0.566 5.094 4.527 0.001 0.000 0.348 1346 F C -0.276 175.522 175.800 -0.004 0.000 1.124 1346 F CA -0.849 57.134 58.000 -0.030 0.000 1.008 1346 F CB 1.383 40.399 39.000 0.026 0.000 1.139 1346 F HN 0.331 nan 8.300 nan 0.000 0.452 1347 L N 5.770 127.056 121.223 0.106 0.000 2.283 1347 L HA 0.476 4.816 4.340 0.001 0.000 0.281 1347 L C -0.417 176.508 176.870 0.090 0.000 1.033 1347 L CA -0.305 54.590 54.840 0.091 0.000 0.848 1347 L CB 0.092 42.175 42.059 0.040 0.000 1.226 1347 L HN 0.476 nan 8.230 nan 0.000 0.429 1348 M N 0.000 119.671 119.600 0.118 0.000 2.572 1348 M HA 0.000 4.480 4.480 0.001 0.000 0.227 1348 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1348 M CB 0.000 32.669 32.600 0.116 0.000 1.302 1348 M HN 0.000 nan 8.290 nan 0.000 0.411