REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h8d_1_B DATA FIRST_RESID 1146 DATA SEQUENCE RQQRFFRIPF IRPADQYKDP QNKKKGWWYA HFDGPWIARQ MELHPDKPPI DATA SEQUENCE LLVAGKDDME MCELNLEETG LTRKRGAEIL PRQFEEIWER CGGIQYLQSA DATA SEQUENCE IES 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 1146 R HA 0.000 nan 4.340 nan 0.000 0.208 1146 R C 0.000 176.323 176.300 0.039 0.000 0.893 1146 R CA 0.000 56.126 56.100 0.043 0.000 0.921 1146 R CB 0.000 30.335 30.300 0.058 0.000 0.687 1147 Q N 2.253 122.073 119.800 0.033 0.000 2.286 1147 Q HA 0.126 4.467 4.340 0.001 0.000 0.257 1147 Q C -0.803 175.213 176.000 0.027 0.000 0.941 1147 Q CA -0.338 55.485 55.803 0.033 0.000 0.912 1147 Q CB 0.917 29.671 28.738 0.027 0.000 1.192 1147 Q HN 0.282 nan 8.270 nan 0.000 0.410 1148 Q N 3.726 123.547 119.800 0.035 0.000 2.296 1148 Q HA 0.377 4.717 4.340 0.001 0.000 0.257 1148 Q C -0.815 175.125 176.000 -0.100 0.000 0.942 1148 Q CA 0.132 55.928 55.803 -0.013 0.000 0.939 1148 Q CB 1.389 30.183 28.738 0.093 0.000 1.198 1148 Q HN 0.547 nan 8.270 nan 0.000 0.429 1149 R N 1.895 122.246 120.500 -0.250 0.000 2.686 1149 R HA 0.645 4.985 4.340 0.001 0.000 0.286 1149 R C -0.870 175.093 176.300 -0.562 0.000 0.969 1149 R CA -0.526 55.421 56.100 -0.256 0.000 0.898 1149 R CB 1.534 31.836 30.300 0.003 0.000 1.183 1149 R HN 0.376 nan 8.270 nan 0.000 0.456 1150 F N 2.014 121.720 119.950 -0.406 0.000 2.540 1150 F HA 0.561 5.088 4.527 0.000 0.000 0.317 1150 F C -0.571 174.887 175.800 -0.571 0.000 1.104 1150 F CA -0.683 57.160 58.000 -0.263 0.000 0.913 1150 F CB 1.429 40.351 39.000 -0.130 0.000 1.170 1150 F HN 0.281 nan 8.300 nan 0.000 0.450 1151 F N 1.305 121.536 119.950 0.468 0.000 2.588 1151 F HA 0.660 5.187 4.527 0.001 0.000 0.310 1151 F C -0.432 175.648 175.800 0.467 0.000 1.082 1151 F CA -0.989 57.269 58.000 0.430 0.000 0.929 1151 F CB 2.403 41.667 39.000 0.441 0.000 1.254 1151 F HN 0.301 nan 8.300 nan 0.000 0.455 1152 R N 2.931 123.756 120.500 0.541 0.000 2.538 1152 R HA 0.725 5.065 4.340 0.001 0.000 0.292 1152 R C -2.120 174.395 176.300 0.358 0.000 1.008 1152 R CA -0.499 55.803 56.100 0.337 0.000 0.896 1152 R CB 1.442 31.841 30.300 0.165 0.000 1.187 1152 R HN 0.813 nan 8.270 nan 0.000 0.440 1153 I N 6.576 127.391 120.570 0.409 0.000 2.420 1153 I HA 0.353 4.523 4.170 0.001 0.000 0.282 1153 I C -2.161 174.111 176.117 0.258 0.000 1.019 1153 I CA -2.484 58.991 61.300 0.291 0.000 1.130 1153 I CB 2.091 40.198 38.000 0.178 0.000 1.262 1153 I HN 0.425 nan 8.210 nan 0.000 0.454 1154 P HA 0.219 nan 4.420 nan 0.000 0.269 1154 P C -0.983 176.279 177.300 -0.063 0.000 1.215 1154 P CA 0.103 63.132 63.100 -0.118 0.000 0.780 1154 P CB 0.395 32.053 31.700 -0.070 0.000 0.898 1155 F N 0.718 120.427 119.950 -0.402 0.000 2.711 1155 F HA 0.768 5.296 4.527 0.000 0.000 0.313 1155 F C -1.305 174.312 175.800 -0.305 0.000 1.141 1155 F CA -1.552 56.283 58.000 -0.275 0.000 0.941 1155 F CB 0.933 39.819 39.000 -0.190 0.000 1.349 1155 F HN 0.257 nan 8.300 nan 0.000 0.464 1156 I N -0.506 120.043 120.570 -0.034 0.000 2.892 1156 I HA 0.684 4.855 4.170 0.001 0.000 0.306 1156 I C -0.794 175.391 176.117 0.113 0.000 1.078 1156 I CA -1.409 59.833 61.300 -0.097 0.000 1.032 1156 I CB 2.345 40.263 38.000 -0.138 0.000 1.229 1156 I HN 0.717 nan 8.210 nan 0.000 0.435 1157 R N 3.238 123.781 120.500 0.071 0.000 2.590 1157 R HA 0.228 4.569 4.340 0.001 0.000 0.274 1157 R C -1.780 174.522 176.300 0.004 0.000 1.061 1157 R CA -1.034 55.116 56.100 0.084 0.000 1.081 1157 R CB 0.073 30.416 30.300 0.072 0.000 0.984 1157 R HN 0.471 nan 8.270 nan 0.000 0.448 1158 P HA -0.252 nan 4.420 nan 0.000 0.216 1158 P C 0.852 178.120 177.300 -0.053 0.000 1.150 1158 P CA 1.610 64.681 63.100 -0.048 0.000 0.843 1158 P CB 0.109 31.800 31.700 -0.014 0.000 0.787 1159 A N -0.471 122.345 122.820 -0.006 0.000 2.084 1159 A HA -0.215 4.105 4.320 0.001 0.000 0.221 1159 A C 1.606 179.187 177.584 -0.005 0.000 1.161 1159 A CA 2.077 54.123 52.037 0.015 0.000 0.653 1159 A CB -1.169 17.845 19.000 0.024 0.000 0.802 1159 A HN 0.125 nan 8.150 nan 0.000 0.457 1160 D N -1.655 118.715 120.400 -0.051 0.000 2.349 1160 D HA 0.062 4.702 4.640 0.001 0.000 0.214 1160 D C 1.683 177.897 176.300 -0.144 0.000 1.063 1160 D CA 0.256 54.215 54.000 -0.067 0.000 0.847 1160 D CB -0.033 40.726 40.800 -0.068 0.000 0.933 1160 D HN 0.636 nan 8.370 nan 0.000 0.513 1161 Q N -0.448 119.180 119.800 -0.288 0.000 2.181 1161 Q HA -0.190 4.151 4.340 0.001 0.000 0.205 1161 Q C 0.379 176.019 176.000 -0.599 0.000 0.980 1161 Q CA 1.429 56.895 55.803 -0.563 0.000 0.862 1161 Q CB 0.084 28.249 28.738 -0.955 0.000 0.905 1161 Q HN 0.379 nan 8.270 nan 0.000 0.429 1162 Y N -0.338 119.959 120.300 -0.006 0.000 2.636 1162 Y HA 0.356 4.907 4.550 0.001 0.000 0.260 1162 Y C -0.154 175.743 175.900 -0.005 0.000 1.177 1162 Y CA -0.481 57.616 58.100 -0.005 0.000 1.209 1162 Y CB 0.485 38.943 38.460 -0.003 0.000 1.166 1162 Y HN -0.175 nan 8.280 nan 0.000 0.531 1163 K N 0.877 121.313 120.400 0.059 0.000 2.090 1163 K HA 0.118 4.438 4.320 0.001 0.000 0.250 1163 K C -0.330 176.284 176.600 0.024 0.000 1.004 1163 K CA -0.780 55.532 56.287 0.042 0.000 0.919 1163 K CB 0.623 33.131 32.500 0.013 0.000 1.045 1163 K HN 0.068 nan 8.250 nan 0.000 0.471 1164 D N 2.119 122.532 120.400 0.022 0.000 2.472 1164 D HA -0.039 4.602 4.640 0.001 0.000 0.237 1164 D C -1.641 174.660 176.300 0.001 0.000 1.141 1164 D CA -0.899 53.109 54.000 0.014 0.000 0.875 1164 D CB 0.642 41.450 40.800 0.014 0.000 1.192 1164 D HN 0.197 nan 8.370 nan 0.000 0.450 1165 P HA -0.237 nan 4.420 nan 0.000 0.218 1165 P C 1.556 178.851 177.300 -0.008 0.000 1.150 1165 P CA 1.551 64.647 63.100 -0.008 0.000 0.841 1165 P CB 0.078 31.778 31.700 0.000 0.000 0.784 1166 Q N -1.316 118.483 119.800 -0.000 0.000 2.230 1166 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 1166 Q C 1.121 177.119 176.000 -0.003 0.000 0.963 1166 Q CA 1.217 57.021 55.803 0.002 0.000 0.866 1166 Q CB -0.699 28.044 28.738 0.007 0.000 0.931 1166 Q HN 0.295 nan 8.270 nan 0.000 0.452 1167 N N 0.841 119.538 118.700 -0.006 0.000 2.280 1167 N HA 0.098 4.838 4.740 0.001 0.000 0.192 1167 N C -0.556 174.940 175.510 -0.023 0.000 1.109 1167 N CA 0.147 53.192 53.050 -0.008 0.000 0.855 1167 N CB 0.523 39.011 38.487 0.000 0.000 0.974 1167 N HN 0.251 nan 8.380 nan 0.000 0.482 1168 K N 1.436 121.813 120.400 -0.038 0.000 2.284 1168 K HA 0.188 4.509 4.320 0.001 0.000 0.287 1168 K C -0.203 176.341 176.600 -0.094 0.000 1.081 1168 K CA -0.038 56.207 56.287 -0.070 0.000 0.910 1168 K CB 0.844 33.294 32.500 -0.082 0.000 1.088 1168 K HN -0.185 nan 8.250 nan 0.000 0.478 1169 K N 3.408 123.744 120.400 -0.106 0.000 2.250 1169 K HA 0.107 4.427 4.320 0.001 0.000 0.285 1169 K C -0.324 176.112 176.600 -0.274 0.000 1.097 1169 K CA -0.172 56.036 56.287 -0.131 0.000 0.913 1169 K CB 0.655 33.107 32.500 -0.079 0.000 1.179 1169 K HN 0.223 nan 8.250 nan 0.000 0.462 1170 K N 1.283 121.444 120.400 -0.398 0.000 2.237 1170 K HA 0.228 4.548 4.320 0.001 0.000 0.270 1170 K C 0.444 176.335 176.600 -1.181 0.000 1.015 1170 K CA -0.294 55.492 56.287 -0.836 0.000 0.949 1170 K CB 1.166 33.074 32.500 -0.987 0.000 0.976 1170 K HN 0.684 nan 8.250 nan 0.000 0.472 1171 G N 1.315 109.133 108.800 -1.635 0.000 2.644 1171 G HA2 0.553 4.513 3.960 0.001 0.000 0.307 1171 G HA3 0.553 4.513 3.960 0.001 0.000 0.307 1171 G C -1.484 172.402 174.900 -1.690 0.000 1.250 1171 G CA -0.661 43.471 45.100 -1.614 0.000 0.996 1171 G HN 0.515 nan 8.290 nan 0.000 0.489 1172 W N -0.454 120.653 121.300 -0.322 0.000 2.957 1172 W HA 0.379 5.040 4.660 0.001 0.000 0.336 1172 W C -1.672 174.967 176.519 0.200 0.000 1.087 1172 W CA -1.467 55.837 57.345 -0.069 0.000 1.235 1172 W CB 2.402 31.733 29.460 -0.215 0.000 1.399 1172 W HN 0.621 nan 8.180 nan 0.000 0.480 1173 W N 4.392 125.797 121.300 0.175 0.000 2.520 1173 W HA 0.575 5.235 4.660 0.000 0.000 0.323 1173 W C -1.625 174.906 176.519 0.021 0.000 1.062 1173 W CA -0.551 56.893 57.345 0.165 0.000 1.215 1173 W CB 0.866 30.386 29.460 0.100 0.000 1.340 1173 W HN 0.253 nan 8.180 nan 0.000 0.516 1174 Y N 3.997 124.138 120.300 -0.265 0.000 2.477 1174 Y HA 0.760 5.311 4.550 0.000 0.000 0.347 1174 Y C 0.083 175.678 175.900 -0.507 0.000 0.981 1174 Y CA -1.428 56.598 58.100 -0.124 0.000 1.033 1174 Y CB 2.090 40.594 38.460 0.073 0.000 1.245 1174 Y HN 0.529 nan 8.280 nan 0.000 0.455 1175 A N 1.762 124.603 122.820 0.034 0.000 2.393 1175 A HA 0.468 4.788 4.320 0.001 0.000 0.306 1175 A C -1.894 175.755 177.584 0.109 0.000 1.050 1175 A CA -0.643 51.381 52.037 -0.021 0.000 0.724 1175 A CB 0.954 19.940 19.000 -0.024 0.000 1.248 1175 A HN 0.930 nan 8.150 nan 0.000 0.424 1176 H N 2.519 121.328 119.070 -0.434 0.000 2.541 1176 H HA 0.565 5.121 4.556 0.001 0.000 0.316 1176 H C -1.753 173.214 175.328 -0.602 0.000 1.043 1176 H CA -0.503 55.060 56.048 -0.807 0.000 1.232 1176 H CB 0.431 29.503 29.762 -1.150 0.000 1.406 1176 H HN 0.478 nan 8.280 nan 0.000 0.469 1177 F N 3.581 123.260 119.950 -0.451 0.000 2.404 1177 F HA 0.074 4.601 4.527 0.000 0.000 0.354 1177 F C 0.396 175.920 175.800 -0.460 0.000 1.122 1177 F CA -0.682 57.111 58.000 -0.346 0.000 1.080 1177 F CB 1.239 40.201 39.000 -0.065 0.000 1.131 1177 F HN 0.598 nan 8.300 nan 0.000 0.471 1178 D N 3.547 123.779 120.400 -0.280 0.000 2.479 1178 D HA 0.425 5.065 4.640 0.001 0.000 0.218 1178 D C 0.707 177.045 176.300 0.064 0.000 1.131 1178 D CA 0.783 54.692 54.000 -0.152 0.000 0.916 1178 D CB 0.197 40.887 40.800 -0.183 0.000 1.022 1178 D HN 0.778 nan 8.370 nan 0.000 0.515 1179 G N 5.175 114.008 108.800 0.055 0.000 2.550 1179 G HA2 -0.281 3.679 3.960 0.001 0.000 0.277 1179 G HA3 -0.281 3.679 3.960 0.001 0.000 0.277 1179 G C -1.364 173.548 174.900 0.019 0.000 1.190 1179 G CA 0.069 45.202 45.100 0.054 0.000 0.971 1179 G HN 0.491 nan 8.290 nan 0.000 0.559 1180 P HA 0.118 nan 4.420 nan 0.000 0.241 1180 P C 0.015 177.173 177.300 -0.237 0.000 1.191 1180 P CA 0.917 63.829 63.100 -0.314 0.000 0.771 1180 P CB 0.049 31.400 31.700 -0.582 0.000 0.929 1181 W N 0.417 121.811 121.300 0.157 0.000 2.469 1181 W HA 0.454 5.114 4.660 0.000 0.000 0.320 1181 W C 0.580 177.099 176.519 -0.000 0.000 1.086 1181 W CA -1.047 56.362 57.345 0.107 0.000 1.211 1181 W CB 0.831 30.289 29.460 -0.002 0.000 1.298 1181 W HN -0.237 nan 8.180 nan 0.000 0.525 1182 I N 3.336 123.926 120.570 0.033 0.000 2.556 1182 I HA 0.090 4.260 4.170 0.001 0.000 0.284 1182 I C 0.839 176.771 176.117 -0.308 0.000 1.114 1182 I CA 0.504 61.465 61.300 -0.565 0.000 1.418 1182 I CB 1.176 38.795 38.000 -0.634 0.000 1.394 1182 I HN 0.776 nan 8.210 nan 0.000 0.552 1183 A N 8.136 130.670 122.820 -0.477 0.000 1.984 1183 A HA 0.336 4.656 4.320 0.001 0.000 0.203 1183 A C 0.824 178.281 177.584 -0.212 0.000 1.292 1183 A CA 0.224 52.051 52.037 -0.350 0.000 0.782 1183 A CB 0.319 18.973 19.000 -0.577 0.000 0.924 1183 A HN 0.703 nan 8.150 nan 0.000 0.475 1184 R N -0.601 119.745 120.500 -0.256 0.000 2.673 1184 R HA 0.557 4.897 4.340 0.001 0.000 0.281 1184 R C -1.241 175.046 176.300 -0.023 0.000 0.991 1184 R CA -0.416 55.630 56.100 -0.089 0.000 0.896 1184 R CB 1.905 32.052 30.300 -0.256 0.000 1.201 1184 R HN 0.434 nan 8.270 nan 0.000 0.457 1185 Q N 3.147 123.019 119.800 0.120 0.000 2.356 1185 Q HA 0.585 4.925 4.340 0.001 0.000 0.270 1185 Q C -1.593 174.531 176.000 0.206 0.000 1.058 1185 Q CA -0.694 55.145 55.803 0.058 0.000 0.802 1185 Q CB 2.468 31.207 28.738 0.002 0.000 1.303 1185 Q HN 0.605 nan 8.270 nan 0.000 0.444 1186 M N 2.935 122.596 119.600 0.101 0.000 2.324 1186 M HA 0.458 4.939 4.480 0.001 0.000 0.288 1186 M C -1.996 174.401 176.300 0.162 0.000 1.097 1186 M CA -0.230 55.165 55.300 0.158 0.000 0.928 1186 M CB 2.214 34.866 32.600 0.086 0.000 1.648 1186 M HN 0.650 nan 8.290 nan 0.000 0.460 1187 E N 3.953 124.280 120.200 0.212 0.000 2.244 1187 E HA 0.375 4.726 4.350 0.001 0.000 0.260 1187 E C -1.748 175.024 176.600 0.287 0.000 0.884 1187 E CA -0.801 55.775 56.400 0.294 0.000 0.777 1187 E CB 2.601 32.520 29.700 0.364 0.000 1.197 1187 E HN 0.538 nan 8.360 nan 0.000 0.416 1188 L N 4.586 126.001 121.223 0.321 0.000 2.255 1188 L HA 0.242 4.582 4.340 0.001 0.000 0.289 1188 L C -0.818 176.116 176.870 0.107 0.000 1.046 1188 L CA -0.223 54.786 54.840 0.282 0.000 0.816 1188 L CB 0.069 42.394 42.059 0.443 0.000 1.197 1188 L HN 0.544 nan 8.230 nan 0.000 0.427 1189 H N 6.104 125.309 119.070 0.224 0.000 2.463 1189 H HA 0.357 4.914 4.556 0.001 0.000 0.332 1189 H C -1.663 173.706 175.328 0.070 0.000 1.127 1189 H CA -1.512 54.633 56.048 0.162 0.000 1.238 1189 H CB 1.559 31.434 29.762 0.189 0.000 1.478 1189 H HN 0.475 nan 8.280 nan 0.000 0.499 1190 P HA -0.073 nan 4.420 nan 0.000 0.229 1190 P C 0.347 177.689 177.300 0.070 0.000 1.160 1190 P CA 1.042 64.165 63.100 0.039 0.000 0.777 1190 P CB 0.498 32.164 31.700 -0.057 0.000 0.814 1191 D N -1.405 119.056 120.400 0.102 0.000 2.516 1191 D HA 0.071 4.711 4.640 0.001 0.000 0.241 1191 D C 0.377 176.712 176.300 0.059 0.000 1.246 1191 D CA -0.039 54.002 54.000 0.067 0.000 0.808 1191 D CB 0.139 40.970 40.800 0.051 0.000 1.147 1191 D HN 0.290 nan 8.370 nan 0.000 0.527 1192 K N -0.582 119.867 120.400 0.082 0.000 2.522 1192 K HA 0.698 5.019 4.320 0.001 0.000 0.275 1192 K C -3.196 173.444 176.600 0.066 0.000 1.006 1192 K CA -1.743 54.569 56.287 0.042 0.000 0.890 1192 K CB 1.021 33.510 32.500 -0.019 0.000 1.475 1192 K HN -0.351 nan 8.250 nan 0.000 0.441 1193 P HA 0.181 nan 4.420 nan 0.000 0.269 1193 P C -2.509 174.832 177.300 0.070 0.000 1.215 1193 P CA -0.795 62.324 63.100 0.031 0.000 0.780 1193 P CB -0.356 31.342 31.700 -0.004 0.000 0.898 1194 P HA 0.116 nan 4.420 nan 0.000 0.268 1194 P C -0.504 176.813 177.300 0.029 0.000 1.208 1194 P CA 0.502 63.650 63.100 0.081 0.000 0.777 1194 P CB 0.288 31.979 31.700 -0.016 0.000 0.875 1195 I N 2.687 123.312 120.570 0.092 0.000 2.355 1195 I HA 0.299 4.469 4.170 0.001 0.000 0.288 1195 I C -0.144 175.944 176.117 -0.047 0.000 0.999 1195 I CA -0.490 60.825 61.300 0.026 0.000 1.163 1195 I CB 0.682 38.764 38.000 0.136 0.000 1.316 1195 I HN 0.042 nan 8.210 nan 0.000 0.454 1196 L N 7.476 128.552 121.223 -0.245 0.000 2.322 1196 L HA 0.650 4.991 4.340 0.001 0.000 0.281 1196 L C -0.787 175.992 176.870 -0.152 0.000 1.014 1196 L CA -0.692 53.962 54.840 -0.310 0.000 0.815 1196 L CB 1.750 43.264 42.059 -0.907 0.000 1.247 1196 L HN 0.441 nan 8.230 nan 0.000 0.421 1197 L N 4.300 125.666 121.223 0.239 0.000 2.436 1197 L HA 0.652 4.993 4.340 0.001 0.000 0.268 1197 L C -0.542 176.587 176.870 0.431 0.000 0.974 1197 L CA -0.964 54.067 54.840 0.319 0.000 0.826 1197 L CB 2.269 44.449 42.059 0.202 0.000 1.291 1197 L HN 0.356 nan 8.230 nan 0.000 0.406 1198 V N -0.041 120.128 119.914 0.425 0.000 2.555 1198 V HA 0.894 5.014 4.120 0.001 0.000 0.302 1198 V C 0.383 176.559 176.094 0.137 0.000 1.038 1198 V CA -0.752 61.718 62.300 0.283 0.000 0.887 1198 V CB 1.552 33.555 31.823 0.301 0.000 0.991 1198 V HN 0.824 nan 8.190 nan 0.000 0.434 1199 A N 3.154 126.008 122.820 0.057 0.000 2.462 1199 A HA 0.667 4.988 4.320 0.001 0.000 0.243 1199 A C 1.467 179.054 177.584 0.005 0.000 1.076 1199 A CA 0.771 52.817 52.037 0.014 0.000 0.773 1199 A CB -0.201 18.779 19.000 -0.033 0.000 1.010 1199 A HN 2.766 nan 8.150 nan 0.000 0.493 1200 G N 1.311 110.109 108.800 -0.004 0.000 3.211 1200 G HA2 -0.287 3.674 3.960 0.001 0.000 0.206 1200 G HA3 -0.287 3.674 3.960 0.001 0.000 0.206 1200 G C 1.361 176.264 174.900 0.004 0.000 1.418 1200 G CA 0.764 45.855 45.100 -0.013 0.000 0.958 1200 G HN 0.917 nan 8.290 nan 0.000 0.567 1201 K N 0.414 120.827 120.400 0.021 0.000 2.098 1201 K HA 0.062 4.382 4.320 0.001 0.000 0.203 1201 K C 0.721 177.357 176.600 0.061 0.000 1.051 1201 K CA 1.465 57.769 56.287 0.028 0.000 0.957 1201 K CB 0.056 32.561 32.500 0.008 0.000 0.738 1201 K HN 0.343 nan 8.250 nan 0.000 0.447 1202 D N 0.758 121.213 120.400 0.092 0.000 2.501 1202 D HA 0.032 4.672 4.640 0.001 0.000 0.226 1202 D C -0.006 176.348 176.300 0.091 0.000 1.198 1202 D CA 0.077 54.145 54.000 0.114 0.000 0.830 1202 D CB 0.701 41.607 40.800 0.177 0.000 1.014 1202 D HN 0.201 nan 8.370 nan 0.000 0.496 1203 D N 1.051 121.491 120.400 0.066 0.000 2.158 1203 D HA -0.212 4.428 4.640 0.001 0.000 0.197 1203 D C 2.411 178.750 176.300 0.065 0.000 0.995 1203 D CA 1.623 55.658 54.000 0.059 0.000 0.846 1203 D CB -0.198 40.624 40.800 0.038 0.000 0.941 1203 D HN 0.256 nan 8.370 nan 0.000 0.456 1204 M N -0.010 119.626 119.600 0.060 0.000 2.374 1204 M HA 0.013 4.493 4.480 0.001 0.000 0.264 1204 M C 1.967 178.307 176.300 0.067 0.000 1.067 1204 M CA 1.670 57.004 55.300 0.057 0.000 1.103 1204 M CB -0.863 31.765 32.600 0.047 0.000 1.402 1204 M HN 0.017 nan 8.290 nan 0.000 0.444 1205 E N -0.688 119.560 120.200 0.080 0.000 2.400 1205 E HA 0.224 4.574 4.350 0.001 0.000 0.195 1205 E C 0.302 176.971 176.600 0.115 0.000 1.012 1205 E CA -0.099 56.355 56.400 0.091 0.000 0.875 1205 E CB 0.153 29.910 29.700 0.095 0.000 0.859 1205 E HN 0.805 nan 8.360 nan 0.000 0.498 1206 M N 0.344 120.013 119.600 0.116 0.000 2.288 1206 M HA 0.139 4.619 4.480 0.001 0.000 0.334 1206 M C 0.196 176.585 176.300 0.148 0.000 1.150 1206 M CA -0.665 54.718 55.300 0.137 0.000 1.118 1206 M CB 1.231 33.895 32.600 0.106 0.000 1.501 1206 M HN -0.017 nan 8.290 nan 0.000 0.462 1207 C N 3.081 122.504 119.300 0.205 0.000 2.437 1207 C HA 0.062 4.522 4.460 0.001 0.000 0.399 1207 C C 1.546 176.632 174.990 0.161 0.000 1.478 1207 C CA 1.002 60.142 59.018 0.204 0.000 1.538 1207 C CB -0.770 27.166 27.740 0.327 0.000 2.506 1207 C HN 1.035 nan 8.230 nan 0.000 0.603 1208 E N 4.674 124.953 120.200 0.132 0.000 2.447 1208 E HA 0.208 4.558 4.350 0.001 0.000 0.195 1208 E C 0.633 177.315 176.600 0.136 0.000 1.028 1208 E CA 0.158 56.634 56.400 0.126 0.000 0.876 1208 E CB -0.109 29.647 29.700 0.095 0.000 0.885 1208 E HN 0.859 nan 8.360 nan 0.000 0.500 1209 L N 2.829 124.130 121.223 0.131 0.000 2.416 1209 L HA 0.181 4.521 4.340 0.001 0.000 0.272 1209 L C 1.016 177.979 176.870 0.155 0.000 1.161 1209 L CA -0.547 54.353 54.840 0.100 0.000 0.845 1209 L CB 0.720 42.816 42.059 0.061 0.000 1.119 1209 L HN 0.512 nan 8.230 nan 0.000 0.464 1210 N N 2.560 121.280 118.700 0.034 0.000 2.381 1210 N HA 0.032 4.773 4.740 0.001 0.000 0.254 1210 N C 0.920 176.330 175.510 -0.167 0.000 1.264 1210 N CA -0.855 52.173 53.050 -0.035 0.000 0.942 1210 N CB 1.255 39.532 38.487 -0.350 0.000 1.190 1210 N HN 0.462 nan 8.380 nan 0.000 0.495 1211 L N 0.593 121.578 121.223 -0.397 0.000 2.043 1211 L HA -0.206 4.135 4.340 0.001 0.000 0.212 1211 L C 2.414 178.973 176.870 -0.517 0.000 1.075 1211 L CA 1.958 56.288 54.840 -0.851 0.000 0.752 1211 L CB -1.033 40.499 42.059 -0.879 0.000 0.891 1211 L HN 0.784 nan 8.230 nan 0.000 0.432 1212 E N 0.170 120.163 120.200 -0.345 0.000 2.150 1212 E HA -0.230 4.120 4.350 0.001 0.000 0.193 1212 E C 1.979 178.458 176.600 -0.203 0.000 0.985 1212 E CA 1.576 57.828 56.400 -0.247 0.000 0.814 1212 E CB -0.202 29.380 29.700 -0.196 0.000 0.752 1212 E HN 0.797 nan 8.360 nan 0.000 0.466 1213 E N -0.915 119.174 120.200 -0.185 0.000 2.502 1213 E HA -0.051 4.300 4.350 0.001 0.000 0.194 1213 E C 1.476 178.000 176.600 -0.126 0.000 1.062 1213 E CA 1.113 57.435 56.400 -0.130 0.000 0.867 1213 E CB -0.100 29.544 29.700 -0.094 0.000 0.888 1213 E HN 0.292 nan 8.360 nan 0.000 0.510 1214 T N -2.582 111.867 114.554 -0.176 0.000 3.009 1214 T HA 0.216 4.566 4.350 0.001 0.000 0.258 1214 T C 1.794 176.381 174.700 -0.188 0.000 1.063 1214 T CA 0.694 62.693 62.100 -0.167 0.000 1.139 1214 T CB 0.007 68.762 68.868 -0.188 0.000 0.890 1214 T HN 0.365 nan 8.240 nan 0.000 0.471 1215 G N 1.224 109.892 108.800 -0.220 0.000 2.162 1215 G HA2 -0.263 3.697 3.960 0.001 0.000 0.260 1215 G HA3 -0.263 3.697 3.960 0.001 0.000 0.260 1215 G C 0.782 175.556 174.900 -0.211 0.000 0.976 1215 G CA 0.454 45.444 45.100 -0.183 0.000 0.655 1215 G HN 0.553 nan 8.290 nan 0.000 0.533 1216 L N 0.825 121.839 121.223 -0.349 0.000 2.127 1216 L HA -0.088 4.252 4.340 0.001 0.000 0.211 1216 L C 3.165 179.850 176.870 -0.309 0.000 1.089 1216 L CA 2.318 56.894 54.840 -0.439 0.000 0.757 1216 L CB -0.726 40.774 42.059 -0.932 0.000 0.899 1216 L HN 0.557 nan 8.230 nan 0.000 0.434 1217 T N -3.331 111.045 114.554 -0.297 0.000 3.051 1217 T HA -0.125 4.225 4.350 0.001 0.000 0.269 1217 T C 1.739 176.452 174.700 0.023 0.000 1.127 1217 T CA 0.680 62.783 62.100 0.006 0.000 1.107 1217 T CB -0.170 68.682 68.868 -0.026 0.000 0.898 1217 T HN 0.328 nan 8.240 nan 0.000 0.517 1218 R N 0.168 120.650 120.500 -0.031 0.000 2.397 1218 R HA 0.296 4.636 4.340 0.001 0.000 0.241 1218 R C 0.390 176.692 176.300 0.005 0.000 0.914 1218 R CA -0.171 55.921 56.100 -0.013 0.000 1.071 1218 R CB 0.406 30.683 30.300 -0.039 0.000 1.116 1218 R HN 0.299 nan 8.270 nan 0.000 0.524 1219 K N 1.800 122.213 120.400 0.021 0.000 2.264 1219 K HA 0.149 4.469 4.320 0.001 0.000 0.277 1219 K C -0.298 176.351 176.600 0.082 0.000 1.067 1219 K CA -0.565 55.746 56.287 0.040 0.000 0.900 1219 K CB 0.852 33.371 32.500 0.032 0.000 1.124 1219 K HN -0.141 nan 8.250 nan 0.000 0.469 1220 R N 3.246 123.784 120.500 0.063 0.000 2.504 1220 R HA -0.036 4.304 4.340 0.001 0.000 0.291 1220 R C 0.562 176.915 176.300 0.087 0.000 0.974 1220 R CA 1.848 57.990 56.100 0.070 0.000 1.077 1220 R CB -0.114 30.215 30.300 0.048 0.000 0.926 1220 R HN 1.038 nan 8.270 nan 0.000 0.407 1221 G N 2.351 111.212 108.800 0.102 0.000 2.253 1221 G HA2 -0.402 3.558 3.960 0.001 0.000 0.251 1221 G HA3 -0.402 3.558 3.960 0.001 0.000 0.251 1221 G C 0.791 175.787 174.900 0.159 0.000 0.998 1221 G CA 0.493 45.661 45.100 0.113 0.000 0.621 1221 G HN 0.804 nan 8.290 nan 0.000 0.524 1222 A N 0.371 123.314 122.820 0.206 0.000 1.898 1222 A HA 0.341 4.662 4.320 0.001 0.000 0.216 1222 A C 1.150 178.967 177.584 0.388 0.000 1.181 1222 A CA 1.882 54.109 52.037 0.317 0.000 0.620 1222 A CB -0.207 19.000 19.000 0.345 0.000 0.819 1222 A HN 0.714 nan 8.150 nan 0.000 0.442 1223 E N 0.210 120.599 120.200 0.315 0.000 2.360 1223 E HA 0.404 4.754 4.350 0.001 0.000 0.269 1223 E C -0.469 176.148 176.600 0.029 0.000 1.022 1223 E CA -0.181 56.239 56.400 0.033 0.000 0.887 1223 E CB 0.301 29.986 29.700 -0.026 0.000 0.990 1223 E HN 0.539 nan 8.360 nan 0.000 0.426 1224 I N 0.662 121.223 120.570 -0.016 0.000 3.108 1224 I HA 0.413 4.583 4.170 0.001 0.000 0.312 1224 I C -0.698 175.430 176.117 0.019 0.000 1.095 1224 I CA -1.358 59.974 61.300 0.053 0.000 1.000 1224 I CB 1.188 39.277 38.000 0.148 0.000 1.229 1224 I HN 0.344 nan 8.210 nan 0.000 0.454 1225 L N 2.536 123.749 121.223 -0.016 0.000 2.436 1225 L HA 0.300 4.640 4.340 0.001 0.000 0.265 1225 L C -1.482 175.226 176.870 -0.270 0.000 1.168 1225 L CA -1.172 53.620 54.840 -0.080 0.000 0.815 1225 L CB 0.348 42.365 42.059 -0.069 0.000 1.109 1225 L HN 0.463 nan 8.230 nan 0.000 0.462 1226 P HA -0.214 nan 4.420 nan 0.000 0.216 1226 P C 1.377 178.318 177.300 -0.598 0.000 1.154 1226 P CA 1.147 63.643 63.100 -1.006 0.000 0.865 1226 P CB 0.126 31.480 31.700 -0.577 0.000 0.789 1227 R N 0.122 120.439 120.500 -0.304 0.000 2.115 1227 R HA -0.106 4.234 4.340 0.001 0.000 0.230 1227 R C 2.218 178.430 176.300 -0.146 0.000 1.111 1227 R CA 1.595 57.583 56.100 -0.187 0.000 0.976 1227 R CB -1.189 29.038 30.300 -0.123 0.000 0.870 1227 R HN 0.251 nan 8.270 nan 0.000 0.445 1228 Q N -1.375 118.351 119.800 -0.123 0.000 2.226 1228 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 1228 Q C 1.673 177.646 176.000 -0.045 0.000 0.975 1228 Q CA 1.595 57.365 55.803 -0.054 0.000 0.866 1228 Q CB -0.179 28.566 28.738 0.012 0.000 0.915 1228 Q HN 0.371 nan 8.270 nan 0.000 0.440 1229 F N 1.347 121.152 119.950 -0.242 0.000 2.179 1229 F HA -0.088 4.439 4.527 0.000 0.000 0.292 1229 F C 2.103 177.755 175.800 -0.247 0.000 1.089 1229 F CA 0.871 58.720 58.000 -0.253 0.000 1.295 1229 F CB 0.325 39.195 39.000 -0.217 0.000 1.041 1229 F HN -0.081 nan 8.300 nan 0.000 0.487 1230 E N 0.452 120.650 120.200 -0.003 0.000 2.106 1230 E HA -0.247 4.104 4.350 0.001 0.000 0.192 1230 E C 2.058 178.653 176.600 -0.009 0.000 0.984 1230 E CA 1.217 57.640 56.400 0.039 0.000 0.806 1230 E CB -0.605 29.070 29.700 -0.043 0.000 0.750 1230 E HN 0.608 nan 8.360 nan 0.000 0.458 1231 E N 0.439 120.586 120.200 -0.087 0.000 2.110 1231 E HA -0.167 4.183 4.350 0.001 0.000 0.193 1231 E C 1.977 178.495 176.600 -0.136 0.000 0.988 1231 E CA 0.717 57.061 56.400 -0.094 0.000 0.804 1231 E CB 0.145 29.784 29.700 -0.102 0.000 0.745 1231 E HN 0.100 nan 8.360 nan 0.000 0.458 1232 I N 0.599 121.028 120.570 -0.236 0.000 2.286 1232 I HA -0.249 3.921 4.170 0.001 0.000 0.245 1232 I C 2.366 178.319 176.117 -0.273 0.000 1.104 1232 I CA 0.916 62.023 61.300 -0.322 0.000 1.397 1232 I CB -1.701 35.945 38.000 -0.590 0.000 1.072 1232 I HN 0.452 nan 8.210 nan 0.000 0.417 1233 W N 2.708 123.711 121.300 -0.495 0.000 2.321 1233 W HA -0.250 4.411 4.660 0.001 0.000 0.306 1233 W C 2.241 178.656 176.519 -0.174 0.000 1.217 1233 W CA 1.864 58.995 57.345 -0.356 0.000 1.257 1233 W CB -0.055 29.246 29.460 -0.265 0.000 1.145 1233 W HN 0.270 nan 8.180 nan 0.000 0.509 1234 E N -0.164 120.032 120.200 -0.008 0.000 2.031 1234 E HA -0.237 4.113 4.350 0.001 0.000 0.193 1234 E C 2.237 178.754 176.600 -0.138 0.000 0.994 1234 E CA 1.545 57.908 56.400 -0.062 0.000 0.800 1234 E CB -0.430 29.268 29.700 -0.003 0.000 0.752 1234 E HN 0.220 nan 8.360 nan 0.000 0.447 1235 R N -0.146 120.273 120.500 -0.135 0.000 2.193 1235 R HA -0.068 4.272 4.340 0.001 0.000 0.229 1235 R C 1.875 178.081 176.300 -0.156 0.000 1.110 1235 R CA 0.849 56.873 56.100 -0.128 0.000 0.988 1235 R CB -0.203 30.027 30.300 -0.116 0.000 0.871 1235 R HN 0.258 nan 8.270 nan 0.000 0.458 1236 C N -0.180 118.984 119.300 -0.227 0.000 2.626 1236 C HA 0.233 4.693 4.460 0.001 0.000 0.266 1236 C C 1.349 176.157 174.990 -0.304 0.000 1.317 1236 C CA 0.362 59.224 59.018 -0.260 0.000 1.716 1236 C CB -0.626 26.919 27.740 -0.325 0.000 1.819 1236 C HN 0.781 nan 8.230 nan 0.000 0.578 1237 G N 0.592 109.224 108.800 -0.279 0.000 2.149 1237 G HA2 -0.167 3.794 3.960 0.001 0.000 0.235 1237 G HA3 -0.167 3.794 3.960 0.001 0.000 0.235 1237 G C 0.835 175.530 174.900 -0.341 0.000 1.018 1237 G CA 0.369 45.328 45.100 -0.236 0.000 0.728 1237 G HN 0.553 nan 8.290 nan 0.000 0.508 1238 G N -0.092 108.335 108.800 -0.622 0.000 2.422 1238 G HA2 0.082 4.042 3.960 0.001 0.000 0.218 1238 G HA3 0.082 4.042 3.960 0.001 0.000 0.218 1238 G C 1.708 176.455 174.900 -0.255 0.000 1.140 1238 G CA 1.304 45.712 45.100 -1.154 0.000 0.775 1238 G HN 0.602 nan 8.290 nan 0.000 0.545 1239 I N -0.005 120.542 120.570 -0.038 0.000 2.286 1239 I HA -0.127 4.043 4.170 0.001 0.000 0.245 1239 I C 2.975 179.153 176.117 0.103 0.000 1.104 1239 I CA 0.982 62.370 61.300 0.145 0.000 1.397 1239 I CB -0.050 38.017 38.000 0.112 0.000 1.072 1239 I HN 0.170 nan 8.210 nan 0.000 0.417 1240 Q N -0.745 119.081 119.800 0.042 0.000 2.172 1240 Q HA -0.224 4.117 4.340 0.001 0.000 0.200 1240 Q C 2.087 178.119 176.000 0.053 0.000 0.964 1240 Q CA 1.404 57.229 55.803 0.037 0.000 0.855 1240 Q CB -0.170 28.577 28.738 0.015 0.000 0.918 1240 Q HN 0.520 nan 8.270 nan 0.000 0.444 1241 Y N 1.040 121.305 120.300 -0.058 0.000 2.181 1241 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 1241 Y C 1.964 177.900 175.900 0.059 0.000 1.146 1241 Y CA 1.114 59.188 58.100 -0.043 0.000 1.164 1241 Y CB -0.095 38.270 38.460 -0.158 0.000 0.982 1241 Y HN 0.103 nan 8.280 nan 0.000 0.515 1242 L N 0.486 121.813 121.223 0.173 0.000 2.056 1242 L HA -0.181 4.159 4.340 0.001 0.000 0.207 1242 L C 2.194 179.089 176.870 0.043 0.000 1.078 1242 L CA 1.808 56.756 54.840 0.180 0.000 0.749 1242 L CB -0.865 41.424 42.059 0.384 0.000 0.901 1242 L HN 0.291 nan 8.230 nan 0.000 0.433 1243 Q N -0.879 118.948 119.800 0.045 0.000 2.084 1243 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 1243 Q C 2.287 178.269 176.000 -0.030 0.000 0.978 1243 Q CA 1.981 57.792 55.803 0.015 0.000 0.844 1243 Q CB -0.271 28.483 28.738 0.026 0.000 0.898 1243 Q HN 0.737 nan 8.270 nan 0.000 0.426 1244 S N 0.037 115.698 115.700 -0.066 0.000 2.453 1244 S HA -0.002 4.468 4.470 0.001 0.000 0.231 1244 S C 2.023 176.543 174.600 -0.133 0.000 1.005 1244 S CA 0.674 58.820 58.200 -0.090 0.000 0.949 1244 S CB -0.060 63.085 63.200 -0.091 0.000 0.774 1244 S HN 0.356 nan 8.310 nan 0.000 0.510 1245 A N 1.814 124.516 122.820 -0.196 0.000 1.929 1245 A HA 0.213 4.534 4.320 0.001 0.000 0.216 1245 A C 2.136 179.665 177.584 -0.091 0.000 1.176 1245 A CA 1.057 52.979 52.037 -0.192 0.000 0.628 1245 A CB -0.701 18.148 19.000 -0.252 0.000 0.816 1245 A HN 0.568 nan 8.150 nan 0.000 0.444 1246 I N -0.492 120.043 120.570 -0.059 0.000 2.179 1246 I HA -0.257 3.913 4.170 0.001 0.000 0.242 1246 I C 2.500 178.599 176.117 -0.030 0.000 1.088 1246 I CA 1.613 62.894 61.300 -0.031 0.000 1.357 1246 I CB -0.294 37.698 38.000 -0.013 0.000 1.051 1246 I HN 0.287 nan 8.210 nan 0.000 0.409 1247 E N 0.827 121.007 120.200 -0.033 0.000 2.031 1247 E HA -0.113 4.237 4.350 0.001 0.000 0.193 1247 E C 1.355 177.937 176.600 -0.029 0.000 0.994 1247 E CA 1.277 57.661 56.400 -0.027 0.000 0.800 1247 E CB -0.183 29.502 29.700 -0.025 0.000 0.752 1247 E HN 0.528 nan 8.360 nan 0.000 0.447 1248 S N 0.000 115.676 115.700 -0.039 0.000 2.498 1248 S HA 0.000 4.470 4.470 0.001 0.000 0.327 1248 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 1248 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 1248 S HN 0.000 nan 8.310 nan 0.000 0.517