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 1iv3_1_E DATA FIRST_RESID 1202 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAM HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAM RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLMR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD 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 1202 R HA 0.000 nan 4.340 nan 0.000 0.208 1202 R C 0.000 176.284 176.300 -0.027 0.000 0.893 1202 R CA 0.000 56.055 56.100 -0.075 0.000 0.921 1202 R CB 0.000 30.202 30.300 -0.163 0.000 0.687 1203 I N 0.280 120.834 120.570 -0.028 0.000 2.785 1203 I HA 0.808 4.978 4.170 0.001 0.000 0.302 1203 I C -0.665 175.470 176.117 0.030 0.000 1.069 1203 I CA -0.438 60.870 61.300 0.013 0.000 1.045 1203 I CB 2.356 40.365 38.000 0.015 0.000 1.236 1203 I HN 0.729 nan 8.210 nan 0.000 0.429 1204 G N 4.090 112.932 108.800 0.071 0.000 2.612 1204 G HA2 0.527 4.488 3.960 0.001 0.000 0.298 1204 G HA3 0.527 4.488 3.960 0.001 0.000 0.298 1204 G C -2.488 172.511 174.900 0.165 0.000 1.336 1204 G CA -0.346 44.813 45.100 0.098 0.000 0.953 1204 G HN 0.490 nan 8.290 nan 0.000 0.482 1205 Y N 0.478 120.790 120.300 0.019 0.000 2.406 1205 Y HA 0.695 5.245 4.550 0.001 0.000 0.340 1205 Y C 0.069 175.985 175.900 0.027 0.000 0.975 1205 Y CA -0.641 57.471 58.100 0.021 0.000 1.056 1205 Y CB 2.293 40.760 38.460 0.012 0.000 1.210 1205 Y HN 0.846 nan 8.280 nan 0.000 0.448 1206 G N 4.366 112.817 108.800 -0.583 0.000 2.667 1206 G HA2 0.632 4.593 3.960 0.001 0.000 0.298 1206 G HA3 0.632 4.593 3.960 0.001 0.000 0.298 1206 G C -1.816 172.811 174.900 -0.456 0.000 1.377 1206 G CA -0.868 44.017 45.100 -0.360 0.000 0.964 1206 G HN 0.582 nan 8.290 nan 0.000 0.493 1207 E N -0.213 119.841 120.200 -0.244 0.000 2.367 1207 E HA 0.549 4.899 4.350 0.001 0.000 0.273 1207 E C -1.753 174.817 176.600 -0.049 0.000 0.903 1207 E CA -0.769 55.535 56.400 -0.159 0.000 0.764 1207 E CB 3.138 32.772 29.700 -0.110 0.000 1.252 1207 E HN 0.445 nan 8.360 nan 0.000 0.446 1208 D N 0.072 120.460 120.400 -0.019 0.000 2.623 1208 D HA 0.447 5.088 4.640 0.001 0.000 0.241 1208 D C -1.859 174.417 176.300 -0.040 0.000 1.241 1208 D CA -0.302 53.696 54.000 -0.004 0.000 0.788 1208 D CB 1.865 42.736 40.800 0.118 0.000 1.413 1208 D HN 0.393 nan 8.370 nan 0.000 0.429 1209 S N 1.113 116.710 115.700 -0.171 0.000 2.537 1209 S HA 0.650 5.121 4.470 0.001 0.000 0.270 1209 S C -1.546 172.828 174.600 -0.376 0.000 1.142 1209 S CA -0.872 57.259 58.200 -0.116 0.000 0.870 1209 S CB 1.641 64.831 63.200 -0.017 0.000 1.112 1209 S HN 0.478 nan 8.310 nan 0.000 0.466 1210 H N 0.577 119.719 119.070 0.121 0.000 2.851 1210 H HA 0.477 5.033 4.556 0.001 0.000 0.372 1210 H C -0.332 174.959 175.328 -0.061 0.000 1.158 1210 H CA -0.716 55.365 56.048 0.056 0.000 1.159 1210 H CB 1.966 31.735 29.762 0.013 0.000 1.757 1210 H HN 0.744 nan 8.280 nan 0.000 0.546 1211 R N 1.781 122.208 120.500 -0.122 0.000 2.623 1211 R HA 0.192 4.532 4.340 0.001 0.000 0.271 1211 R C -0.676 175.506 176.300 -0.196 0.000 1.043 1211 R CA -0.177 55.647 56.100 -0.459 0.000 1.083 1211 R CB 0.300 30.414 30.300 -0.310 0.000 0.974 1211 R HN 0.409 nan 8.270 nan 0.000 0.436 1212 L N 3.649 124.753 121.223 -0.198 0.000 2.287 1212 L HA 0.383 4.724 4.340 0.001 0.000 0.287 1212 L C -0.371 176.449 176.870 -0.084 0.000 1.022 1212 L CA -0.453 54.329 54.840 -0.097 0.000 0.814 1212 L CB 1.780 43.800 42.059 -0.066 0.000 1.217 1212 L HN 0.640 nan 8.230 nan 0.000 0.420 1213 E N 1.754 121.915 120.200 -0.064 0.000 2.183 1213 E HA 0.241 4.592 4.350 0.001 0.000 0.271 1213 E C -0.730 175.844 176.600 -0.044 0.000 0.919 1213 E CA -0.781 55.589 56.400 -0.051 0.000 0.781 1213 E CB 1.668 31.341 29.700 -0.044 0.000 1.140 1213 E HN 0.399 nan 8.360 nan 0.000 0.402 1214 E N 1.919 122.097 120.200 -0.036 0.000 2.568 1214 E HA 0.105 4.455 4.350 0.001 0.000 0.262 1214 E C 0.600 177.180 176.600 -0.034 0.000 0.961 1214 E CA 1.792 58.173 56.400 -0.033 0.000 0.945 1214 E CB 0.248 29.932 29.700 -0.025 0.000 0.924 1214 E HN 0.712 nan 8.360 nan 0.000 0.467 1215 G N 3.788 112.565 108.800 -0.038 0.000 2.225 1215 G HA2 -0.302 3.659 3.960 0.001 0.000 0.267 1215 G HA3 -0.302 3.659 3.960 0.001 0.000 0.267 1215 G C 0.057 174.931 174.900 -0.043 0.000 1.024 1215 G CA 0.453 45.530 45.100 -0.038 0.000 0.784 1215 G HN 0.405 nan 8.290 nan 0.000 0.507 1216 R N -0.397 120.071 120.500 -0.053 0.000 2.832 1216 R HA 0.483 4.824 4.340 0.001 0.000 0.271 1216 R C -2.663 173.584 176.300 -0.088 0.000 0.996 1216 R CA -1.999 54.069 56.100 -0.054 0.000 0.977 1216 R CB 1.574 31.848 30.300 -0.043 0.000 1.168 1216 R HN 0.010 nan 8.270 nan 0.000 0.482 1217 P HA 0.090 nan 4.420 nan 0.000 0.271 1217 P C -0.862 176.293 177.300 -0.241 0.000 1.216 1217 P CA -0.378 62.600 63.100 -0.204 0.000 0.771 1217 P CB 0.476 32.063 31.700 -0.187 0.000 0.864 1218 L N 5.316 126.340 121.223 -0.333 0.000 2.280 1218 L HA 0.444 4.785 4.340 0.001 0.000 0.287 1218 L C -1.421 175.207 176.870 -0.405 0.000 1.023 1218 L CA -0.538 54.139 54.840 -0.271 0.000 0.819 1218 L CB 0.087 42.029 42.059 -0.196 0.000 1.212 1218 L HN 0.223 nan 8.230 nan 0.000 0.420 1219 Y N 5.689 125.920 120.300 -0.115 0.000 2.335 1219 Y HA 0.684 5.235 4.550 0.001 0.000 0.338 1219 Y C -0.532 175.298 175.900 -0.115 0.000 0.977 1219 Y CA -0.503 57.527 58.100 -0.118 0.000 1.114 1219 Y CB 1.621 40.008 38.460 -0.121 0.000 1.182 1219 Y HN 0.429 nan 8.280 nan 0.000 0.463 1220 L N 2.637 123.891 121.223 0.052 0.000 2.438 1220 L HA 0.333 4.673 4.340 0.001 0.000 0.270 1220 L C -0.284 176.605 176.870 0.031 0.000 0.972 1220 L CA -0.907 53.943 54.840 0.016 0.000 0.831 1220 L CB 2.019 44.066 42.059 -0.020 0.000 1.273 1220 L HN 0.903 nan 8.230 nan 0.000 0.405 1221 C N 2.551 121.868 119.300 0.027 0.000 4.397 1221 C HA -0.153 4.307 4.460 0.001 0.000 0.291 1221 C C 1.529 176.532 174.990 0.020 0.000 1.408 1221 C CA 0.756 59.793 59.018 0.032 0.000 1.971 1221 C CB -2.379 25.397 27.740 0.059 0.000 1.258 1221 C HN 1.376 nan 8.230 nan 0.000 0.795 1222 G N -1.362 107.445 108.800 0.012 0.000 2.199 1222 G HA2 -0.261 3.699 3.960 0.001 0.000 0.254 1222 G HA3 -0.261 3.699 3.960 0.001 0.000 0.254 1222 G C -0.092 174.852 174.900 0.074 0.000 0.982 1222 G CA 0.368 45.466 45.100 -0.003 0.000 0.632 1222 G HN 0.740 nan 8.290 nan 0.000 0.529 1223 L N 0.970 122.256 121.223 0.106 0.000 2.317 1223 L HA 0.520 4.860 4.340 0.001 0.000 0.281 1223 L C 0.858 177.772 176.870 0.073 0.000 1.024 1223 L CA -0.939 53.950 54.840 0.083 0.000 0.810 1223 L CB 1.710 43.771 42.059 0.003 0.000 1.240 1223 L HN 0.073 nan 8.230 nan 0.000 0.427 1224 L N 4.904 126.126 121.223 -0.002 0.000 2.500 1224 L HA 0.167 4.508 4.340 0.001 0.000 0.272 1224 L C -0.419 176.270 176.870 -0.300 0.000 1.149 1224 L CA -0.224 54.432 54.840 -0.307 0.000 0.897 1224 L CB 0.459 42.372 42.059 -0.243 0.000 1.178 1224 L HN 0.418 nan 8.230 nan 0.000 0.473 1225 I N 7.243 127.597 120.570 -0.359 0.000 2.304 1225 I HA 0.293 4.463 4.170 0.001 0.000 0.291 1225 I C -1.928 173.999 176.117 -0.316 0.000 1.018 1225 I CA -2.893 58.166 61.300 -0.402 0.000 1.260 1225 I CB 0.691 38.481 38.000 -0.350 0.000 1.390 1225 I HN 0.335 nan 8.210 nan 0.000 0.475 1226 P HA 0.043 nan 4.420 nan 0.000 0.258 1226 P C -0.178 177.052 177.300 -0.116 0.000 1.172 1226 P CA 0.616 63.627 63.100 -0.148 0.000 0.762 1226 P CB 0.525 32.187 31.700 -0.064 0.000 0.764 1227 S N 3.578 119.215 115.700 -0.105 0.000 2.543 1227 S HA 0.426 4.896 4.470 0.001 0.000 0.274 1227 S C -2.100 172.458 174.600 -0.071 0.000 1.149 1227 S CA -1.036 57.113 58.200 -0.085 0.000 0.866 1227 S CB 1.011 64.145 63.200 -0.109 0.000 1.111 1227 S HN 0.204 nan 8.310 nan 0.000 0.457 1228 P HA 0.081 nan 4.420 nan 0.000 0.226 1228 P C 0.347 177.618 177.300 -0.048 0.000 1.153 1228 P CA 0.801 63.875 63.100 -0.044 0.000 0.777 1228 P CB -0.218 31.463 31.700 -0.032 0.000 0.794 1229 V N -4.361 115.519 119.914 -0.057 0.000 3.007 1229 V HA 0.958 5.078 4.120 0.001 0.000 0.311 1229 V C -0.393 175.655 176.094 -0.076 0.000 1.120 1229 V CA -0.682 61.583 62.300 -0.058 0.000 0.980 1229 V CB 1.716 33.510 31.823 -0.048 0.000 1.033 1229 V HN 0.116 nan 8.190 nan 0.000 0.429 1230 G N 0.387 109.143 108.800 -0.073 0.000 2.642 1230 G HA2 0.821 4.782 3.960 0.001 0.000 0.293 1230 G HA3 0.821 4.782 3.960 0.001 0.000 0.293 1230 G C -0.664 174.198 174.900 -0.064 0.000 1.341 1230 G CA -0.467 44.582 45.100 -0.085 0.000 0.916 1230 G HN 1.565 nan 8.290 nan 0.000 0.474 1231 A N -0.004 122.778 122.820 -0.063 0.000 2.409 1231 A HA 0.551 4.871 4.320 0.001 0.000 0.262 1231 A C -0.089 177.464 177.584 -0.051 0.000 1.113 1231 A CA -0.329 51.675 52.037 -0.054 0.000 0.790 1231 A CB 0.731 19.673 19.000 -0.097 0.000 1.046 1231 A HN 1.347 nan 8.150 nan 0.000 0.496 1232 L N 3.007 124.208 121.223 -0.036 0.000 2.278 1232 L HA 0.666 5.007 4.340 0.001 0.000 0.287 1232 L C 0.088 176.949 176.870 -0.015 0.000 1.072 1232 L CA 0.972 55.794 54.840 -0.030 0.000 0.819 1232 L CB 0.269 42.305 42.059 -0.038 0.000 1.176 1232 L HN 1.177 nan 8.230 nan 0.000 0.435 1233 A N 3.160 125.961 122.820 -0.030 0.000 2.549 1233 A HA 0.355 4.675 4.320 0.001 0.000 0.291 1233 A C 0.045 177.641 177.584 0.020 0.000 1.034 1233 A CA -0.560 51.459 52.037 -0.029 0.000 0.655 1233 A CB 0.302 19.253 19.000 -0.083 0.000 1.299 1233 A HN 0.705 nan 8.150 nan 0.000 0.427 1234 H N 0.907 120.022 119.070 0.074 0.000 2.256 1234 H HA -0.051 4.506 4.556 0.001 0.000 0.299 1234 H C 2.083 177.458 175.328 0.079 0.000 1.071 1234 H CA 2.159 58.253 56.048 0.076 0.000 1.280 1234 H CB -0.366 29.451 29.762 0.091 0.000 1.370 1234 H HN 0.863 nan 8.280 nan 0.000 0.490 1235 S N 1.182 117.032 115.700 0.250 0.000 2.625 1235 S HA -0.039 4.431 4.470 0.001 0.000 0.258 1235 S C 1.150 175.796 174.600 0.078 0.000 1.256 1235 S CA -0.031 58.289 58.200 0.200 0.000 0.983 1235 S CB 0.622 64.021 63.200 0.332 0.000 1.032 1235 S HN 0.410 nan 8.310 nan 0.000 0.572 1236 D N -1.249 119.165 120.400 0.022 0.000 2.392 1236 D HA 0.136 4.777 4.640 0.001 0.000 0.228 1236 D C 1.339 177.584 176.300 -0.092 0.000 1.003 1236 D CA 0.717 54.688 54.000 -0.048 0.000 0.917 1236 D CB -1.250 39.405 40.800 -0.241 0.000 0.890 1236 D HN 1.201 nan 8.370 nan 0.000 0.532 1237 G N 0.492 109.143 108.800 -0.250 0.000 2.179 1237 G HA2 -0.308 3.652 3.960 0.001 0.000 0.257 1237 G HA3 -0.308 3.652 3.960 0.001 0.000 0.257 1237 G C -0.200 174.391 174.900 -0.515 0.000 1.010 1237 G CA 0.193 44.901 45.100 -0.652 0.000 0.736 1237 G HN 0.554 nan 8.290 nan 0.000 0.513 1238 D N 0.521 120.638 120.400 -0.473 0.000 2.402 1238 D HA 0.553 5.193 4.640 0.001 0.000 0.235 1238 D C 1.562 177.643 176.300 -0.365 0.000 1.226 1238 D CA 0.466 54.280 54.000 -0.311 0.000 0.918 1238 D CB 0.472 41.140 40.800 -0.220 0.000 1.043 1238 D HN 0.350 nan 8.370 nan 0.000 0.506 1239 A N 3.944 126.715 122.820 -0.081 0.000 1.933 1239 A HA -0.070 4.251 4.320 0.001 0.000 0.218 1239 A C 2.132 179.738 177.584 0.037 0.000 1.175 1239 A CA 1.644 53.721 52.037 0.066 0.000 0.628 1239 A CB -0.303 18.788 19.000 0.152 0.000 0.814 1239 A HN 0.603 nan 8.150 nan 0.000 0.444 1240 A N -0.454 122.376 122.820 0.016 0.000 1.858 1240 A HA -0.145 4.176 4.320 0.001 0.000 0.216 1240 A C 2.240 179.847 177.584 0.038 0.000 1.190 1240 A CA 1.934 53.992 52.037 0.036 0.000 0.617 1240 A CB -0.533 18.493 19.000 0.044 0.000 0.827 1240 A HN 0.444 nan 8.150 nan 0.000 0.443 1241 M N -0.943 118.664 119.600 0.011 0.000 2.117 1241 M HA -0.161 4.320 4.480 0.001 0.000 0.262 1241 M C 2.040 178.442 176.300 0.169 0.000 1.065 1241 M CA 1.698 57.029 55.300 0.051 0.000 1.114 1241 M CB -1.363 31.241 32.600 0.007 0.000 1.361 1241 M HN 0.628 nan 8.290 nan 0.000 0.408 1242 H N -0.440 118.670 119.070 0.067 0.000 2.353 1242 H HA -0.062 4.494 4.556 0.001 0.000 0.300 1242 H C 2.178 177.529 175.328 0.037 0.000 1.090 1242 H CA 0.971 57.066 56.048 0.078 0.000 1.327 1242 H CB 0.115 29.956 29.762 0.132 0.000 1.383 1242 H HN 0.438 nan 8.280 nan 0.000 0.508 1243 A N 1.128 124.038 122.820 0.151 0.000 1.902 1243 A HA -0.143 4.178 4.320 0.001 0.000 0.217 1243 A C 2.391 179.982 177.584 0.011 0.000 1.181 1243 A CA 1.172 53.229 52.037 0.034 0.000 0.623 1243 A CB -0.769 18.224 19.000 -0.011 0.000 0.818 1243 A HN 0.257 nan 8.150 nan 0.000 0.443 1244 L N -0.761 120.485 121.223 0.038 0.000 2.083 1244 L HA -0.156 4.185 4.340 0.001 0.000 0.209 1244 L C 2.782 179.680 176.870 0.046 0.000 1.083 1244 L CA 1.696 56.556 54.840 0.033 0.000 0.752 1244 L CB -0.779 41.304 42.059 0.039 0.000 0.899 1244 L HN 0.347 nan 8.230 nan 0.000 0.433 1245 T N -1.144 113.451 114.554 0.069 0.000 2.737 1245 T HA -0.179 4.172 4.350 0.001 0.000 0.265 1245 T C 1.489 176.230 174.700 0.068 0.000 1.038 1245 T CA 1.442 63.587 62.100 0.074 0.000 1.144 1245 T CB -0.235 68.685 68.868 0.087 0.000 0.866 1245 T HN 0.271 nan 8.240 nan 0.000 0.434 1246 D N 1.218 121.648 120.400 0.049 0.000 2.123 1246 D HA -0.050 4.590 4.640 0.001 0.000 0.196 1246 D C 2.317 178.632 176.300 0.024 0.000 0.992 1246 D CA 1.266 55.282 54.000 0.026 0.000 0.833 1246 D CB -0.468 40.331 40.800 -0.002 0.000 0.954 1246 D HN 0.386 nan 8.370 nan 0.000 0.455 1247 A N 0.478 123.304 122.820 0.010 0.000 1.883 1247 A HA -0.150 4.170 4.320 0.001 0.000 0.217 1247 A C 2.433 180.055 177.584 0.063 0.000 1.186 1247 A CA 1.035 53.085 52.037 0.022 0.000 0.624 1247 A CB -0.808 18.194 19.000 0.004 0.000 0.822 1247 A HN 0.233 nan 8.150 nan 0.000 0.444 1248 L N -0.678 120.587 121.223 0.070 0.000 2.017 1248 L HA -0.199 4.141 4.340 0.001 0.000 0.208 1248 L C 2.619 179.562 176.870 0.122 0.000 1.073 1248 L CA 1.240 56.139 54.840 0.098 0.000 0.745 1248 L CB -0.593 41.514 42.059 0.081 0.000 0.894 1248 L HN 0.384 nan 8.230 nan 0.000 0.432 1249 L N -1.143 120.135 121.223 0.092 0.000 2.042 1249 L HA -0.247 4.094 4.340 0.001 0.000 0.210 1249 L C 2.808 179.736 176.870 0.096 0.000 1.076 1249 L CA 1.374 56.264 54.840 0.084 0.000 0.749 1249 L CB -0.621 41.464 42.059 0.043 0.000 0.893 1249 L HN 0.224 nan 8.230 nan 0.000 0.432 1250 S N -0.438 115.307 115.700 0.075 0.000 2.399 1250 S HA -0.145 4.325 4.470 0.001 0.000 0.231 1250 S C 2.062 176.701 174.600 0.064 0.000 1.022 1250 S CA 1.080 59.318 58.200 0.063 0.000 0.983 1250 S CB -0.113 63.123 63.200 0.060 0.000 0.803 1250 S HN 0.454 nan 8.310 nan 0.000 0.480 1251 A N -0.894 121.981 122.820 0.091 0.000 2.125 1251 A HA 0.022 4.343 4.320 0.001 0.000 0.219 1251 A C 1.277 178.806 177.584 -0.091 0.000 1.156 1251 A CA 1.098 53.156 52.037 0.035 0.000 0.671 1251 A CB -0.471 18.591 19.000 0.103 0.000 0.794 1251 A HN 0.698 nan 8.150 nan 0.000 0.459 1252 Y N -1.352 118.957 120.300 0.015 0.000 2.641 1252 Y HA 0.383 4.933 4.550 0.001 0.000 0.248 1252 Y C 1.533 177.435 175.900 0.003 0.000 1.170 1252 Y CA -0.131 57.975 58.100 0.009 0.000 1.201 1252 Y CB 0.344 38.810 38.460 0.009 0.000 1.232 1252 Y HN 0.368 nan 8.280 nan 0.000 0.537 1253 G N 1.078 109.929 108.800 0.085 0.000 2.283 1253 G HA2 -0.316 3.645 3.960 0.001 0.000 0.280 1253 G HA3 -0.316 3.645 3.960 0.001 0.000 0.280 1253 G C 0.764 175.693 174.900 0.048 0.000 1.029 1253 G CA 0.810 45.939 45.100 0.048 0.000 0.840 1253 G HN 0.498 nan 8.290 nan 0.000 0.505 1254 L N -0.603 120.657 121.223 0.061 0.000 2.554 1254 L HA 0.424 4.765 4.340 0.001 0.000 0.226 1254 L C 1.909 178.764 176.870 -0.025 0.000 1.137 1254 L CA 0.774 55.626 54.840 0.020 0.000 0.863 1254 L CB -0.412 41.659 42.059 0.020 0.000 0.985 1254 L HN 1.005 nan 8.230 nan 0.000 0.451 1255 G N 0.667 109.455 108.800 -0.020 0.000 2.395 1255 G HA2 -0.115 3.846 3.960 0.001 0.000 0.201 1255 G HA3 -0.115 3.846 3.960 0.001 0.000 0.201 1255 G C -1.636 173.238 174.900 -0.044 0.000 1.206 1255 G CA -0.132 44.940 45.100 -0.046 0.000 1.210 1255 G HN 0.356 nan 8.290 nan 0.000 0.557 1256 D N -1.598 118.755 120.400 -0.078 0.000 2.677 1256 D HA 0.540 5.180 4.640 0.001 0.000 0.298 1256 D C 1.517 177.753 176.300 -0.106 0.000 1.250 1256 D CA -0.078 53.884 54.000 -0.062 0.000 0.888 1256 D CB 0.184 40.959 40.800 -0.042 0.000 1.397 1256 D HN 1.302 nan 8.370 nan 0.000 0.461 1257 I N -2.477 118.057 120.570 -0.060 0.000 2.493 1257 I HA 0.135 4.306 4.170 0.001 0.000 0.254 1257 I C 1.754 177.785 176.117 -0.144 0.000 1.160 1257 I CA 1.326 62.602 61.300 -0.038 0.000 1.445 1257 I CB -0.596 37.347 38.000 -0.094 0.000 1.086 1257 I HN 0.428 nan 8.210 nan 0.000 0.433 1258 G N 1.825 110.553 108.800 -0.121 0.000 2.408 1258 G HA2 -0.187 3.774 3.960 0.001 0.000 0.217 1258 G HA3 -0.187 3.774 3.960 0.001 0.000 0.217 1258 G C 1.578 176.402 174.900 -0.126 0.000 1.150 1258 G CA 0.852 45.890 45.100 -0.103 0.000 0.776 1258 G HN 0.390 nan 8.290 nan 0.000 0.542 1259 L N 0.195 121.329 121.223 -0.148 0.000 2.023 1259 L HA 0.221 4.561 4.340 0.001 0.000 0.205 1259 L C 2.515 179.228 176.870 -0.263 0.000 1.073 1259 L CA 1.418 56.162 54.840 -0.160 0.000 0.745 1259 L CB -0.288 41.688 42.059 -0.138 0.000 0.900 1259 L HN 0.146 nan 8.230 nan 0.000 0.435 1260 L N -1.819 119.125 121.223 -0.464 0.000 2.375 1260 L HA 0.028 4.369 4.340 0.001 0.000 0.215 1260 L C 0.217 176.354 176.870 -1.221 0.000 1.108 1260 L CA 0.295 54.631 54.840 -0.840 0.000 0.830 1260 L CB -0.038 41.324 42.059 -1.162 0.000 0.959 1260 L HN 0.170 nan 8.230 nan 0.000 0.457 1261 F N 0.594 120.232 119.950 -0.521 0.000 2.597 1261 F HA 0.343 4.871 4.527 0.001 0.000 0.336 1261 F C -2.143 173.452 175.800 -0.342 0.000 1.432 1261 F CA -2.512 55.036 58.000 -0.754 0.000 1.120 1261 F CB -0.082 38.047 39.000 -1.452 0.000 1.253 1261 F HN -0.121 nan 8.300 nan 0.000 0.546 1262 P HA 0.150 nan 4.420 nan 0.000 0.277 1262 P C 0.168 177.531 177.300 0.104 0.000 1.240 1262 P CA -0.222 62.894 63.100 0.027 0.000 0.798 1262 P CB 1.412 33.123 31.700 0.019 0.000 0.979 1263 D N -0.550 119.878 120.400 0.047 0.000 2.371 1263 D HA -0.127 4.513 4.640 0.001 0.000 0.221 1263 D C 1.210 177.532 176.300 0.038 0.000 0.986 1263 D CA 0.972 55.000 54.000 0.048 0.000 0.899 1263 D CB -1.045 39.730 40.800 -0.040 0.000 0.902 1263 D HN 0.358 nan 8.370 nan 0.000 0.530 1264 T N -3.294 111.281 114.554 0.035 0.000 3.035 1264 T HA -0.134 4.217 4.350 0.001 0.000 0.268 1264 T C 0.676 175.396 174.700 0.033 0.000 1.109 1264 T CA 0.458 62.572 62.100 0.023 0.000 1.119 1264 T CB -0.200 68.678 68.868 0.016 0.000 0.900 1264 T HN 0.076 nan 8.240 nan 0.000 0.503 1265 D N 2.492 122.938 120.400 0.077 0.000 2.274 1265 D HA 0.219 4.860 4.640 0.001 0.000 0.239 1265 D C -1.565 174.722 176.300 -0.021 0.000 1.104 1265 D CA -2.687 51.332 54.000 0.032 0.000 0.840 1265 D CB 2.091 42.952 40.800 0.102 0.000 1.100 1265 D HN -0.023 nan 8.370 nan 0.000 0.477 1266 P HA -0.125 nan 4.420 nan 0.000 0.221 1266 P C 1.318 178.534 177.300 -0.140 0.000 1.145 1266 P CA 0.616 63.672 63.100 -0.073 0.000 0.795 1266 P CB 0.518 32.172 31.700 -0.076 0.000 0.775 1267 R N -1.099 119.202 120.500 -0.332 0.000 2.105 1267 R HA -0.117 4.223 4.340 0.001 0.000 0.239 1267 R C 1.963 178.024 176.300 -0.398 0.000 1.135 1267 R CA 1.952 57.690 56.100 -0.604 0.000 0.967 1267 R CB -0.494 29.041 30.300 -1.274 0.000 0.861 1267 R HN 0.327 nan 8.270 nan 0.000 0.442 1268 W N -0.998 120.413 121.300 0.186 0.000 2.842 1268 W HA 0.249 4.909 4.660 0.001 0.000 0.267 1268 W C 0.476 177.162 176.519 0.278 0.000 1.219 1268 W CA -1.020 56.524 57.345 0.332 0.000 1.458 1268 W CB 0.252 29.898 29.460 0.310 0.000 1.006 1268 W HN -0.156 nan 8.180 nan 0.000 0.603 1269 R N 1.346 122.038 120.500 0.319 0.000 2.484 1269 R HA 0.259 4.600 4.340 0.001 0.000 0.293 1269 R C 1.217 177.619 176.300 0.170 0.000 1.023 1269 R CA 1.492 57.717 56.100 0.208 0.000 1.037 1269 R CB 0.163 30.523 30.300 0.101 0.000 0.951 1269 R HN 0.285 nan 8.270 nan 0.000 0.418 1270 G N 2.655 111.554 108.800 0.165 0.000 2.205 1270 G HA2 -0.236 3.725 3.960 0.001 0.000 0.261 1270 G HA3 -0.236 3.725 3.960 0.001 0.000 0.261 1270 G C -0.198 174.746 174.900 0.073 0.000 0.980 1270 G CA 0.194 45.353 45.100 0.099 0.000 0.632 1270 G HN 0.612 nan 8.290 nan 0.000 0.533 1271 E N 0.978 121.254 120.200 0.127 0.000 2.354 1271 E HA 0.328 4.679 4.350 0.001 0.000 0.269 1271 E C 0.975 177.424 176.600 -0.251 0.000 1.036 1271 E CA -0.420 55.951 56.400 -0.049 0.000 0.876 1271 E CB 0.593 30.286 29.700 -0.012 0.000 1.009 1271 E HN 0.318 nan 8.360 nan 0.000 0.416 1272 R N 0.921 121.237 120.500 -0.308 0.000 2.641 1272 R HA 0.084 4.425 4.340 0.001 0.000 0.269 1272 R C 1.244 177.194 176.300 -0.584 0.000 1.074 1272 R CA -0.016 55.860 56.100 -0.373 0.000 1.133 1272 R CB 0.466 30.563 30.300 -0.338 0.000 1.029 1272 R HN 0.486 nan 8.270 nan 0.000 0.488 1273 S N 1.633 117.072 115.700 -0.434 0.000 2.419 1273 S HA -0.187 4.284 4.470 0.001 0.000 0.233 1273 S C 1.562 175.917 174.600 -0.408 0.000 1.016 1273 S CA 1.714 59.681 58.200 -0.387 0.000 0.974 1273 S CB -0.102 63.084 63.200 -0.024 0.000 0.786 1273 S HN 0.686 nan 8.310 nan 0.000 0.492 1274 E N 1.139 121.146 120.200 -0.322 0.000 2.204 1274 E HA -0.102 4.248 4.350 0.001 0.000 0.195 1274 E C 1.661 178.102 176.600 -0.265 0.000 0.990 1274 E CA 1.090 57.355 56.400 -0.225 0.000 0.821 1274 E CB -0.406 29.198 29.700 -0.161 0.000 0.750 1274 E HN 0.312 nan 8.360 nan 0.000 0.477 1275 V N 0.715 120.377 119.914 -0.420 0.000 2.343 1275 V HA -0.238 3.883 4.120 0.001 0.000 0.247 1275 V C 1.994 177.875 176.094 -0.355 0.000 1.051 1275 V CA 1.773 63.871 62.300 -0.337 0.000 1.036 1275 V CB -0.684 30.927 31.823 -0.354 0.000 0.654 1275 V HN 0.256 nan 8.190 nan 0.000 0.451 1276 F N -0.378 119.286 119.950 -0.477 0.000 2.186 1276 F HA -0.059 4.468 4.527 0.001 0.000 0.299 1276 F C 2.069 177.558 175.800 -0.518 0.000 1.090 1276 F CA 0.831 58.212 58.000 -1.031 0.000 1.307 1276 F CB -1.308 36.842 39.000 -1.417 0.000 1.019 1276 F HN 0.098 nan 8.300 nan 0.000 0.489 1277 L N 0.310 121.454 121.223 -0.132 0.000 2.046 1277 L HA -0.145 4.195 4.340 0.001 0.000 0.208 1277 L C 2.570 179.428 176.870 -0.020 0.000 1.077 1277 L CA 1.729 56.545 54.840 -0.040 0.000 0.747 1277 L CB -0.406 41.636 42.059 -0.028 0.000 0.896 1277 L HN -0.096 nan 8.230 nan 0.000 0.432 1278 R N -0.322 120.153 120.500 -0.041 0.000 2.115 1278 R HA -0.159 4.182 4.340 0.001 0.000 0.230 1278 R C 2.175 178.499 176.300 0.041 0.000 1.111 1278 R CA 1.312 57.412 56.100 -0.000 0.000 0.976 1278 R CB -0.470 29.826 30.300 -0.008 0.000 0.870 1278 R HN 0.495 nan 8.270 nan 0.000 0.445 1279 E N 0.862 121.098 120.200 0.060 0.000 2.107 1279 E HA -0.051 4.299 4.350 0.001 0.000 0.191 1279 E C 1.779 178.462 176.600 0.138 0.000 0.982 1279 E CA 1.354 57.842 56.400 0.146 0.000 0.809 1279 E CB -0.138 29.698 29.700 0.226 0.000 0.756 1279 E HN 0.225 nan 8.360 nan 0.000 0.459 1280 A N 0.591 123.493 122.820 0.137 0.000 1.908 1280 A HA -0.216 4.105 4.320 0.001 0.000 0.218 1280 A C 2.308 179.921 177.584 0.048 0.000 1.181 1280 A CA 2.025 54.127 52.037 0.110 0.000 0.627 1280 A CB -0.643 18.424 19.000 0.111 0.000 0.818 1280 A HN 0.383 nan 8.150 nan 0.000 0.445 1281 M N -1.449 118.175 119.600 0.039 0.000 2.108 1281 M HA -0.175 4.305 4.480 0.001 0.000 0.261 1281 M C 2.403 178.704 176.300 0.003 0.000 1.066 1281 M CA 2.017 57.328 55.300 0.018 0.000 1.107 1281 M CB -0.330 32.282 32.600 0.020 0.000 1.356 1281 M HN 0.503 nan 8.290 nan 0.000 0.406 1282 R N 0.975 121.489 120.500 0.024 0.000 2.073 1282 R HA -0.141 4.200 4.340 0.001 0.000 0.234 1282 R C 1.986 178.279 176.300 -0.012 0.000 1.134 1282 R CA 1.480 57.592 56.100 0.019 0.000 0.952 1282 R CB -0.321 30.014 30.300 0.057 0.000 0.850 1282 R HN 0.357 nan 8.270 nan 0.000 0.433 1283 L N 0.642 121.860 121.223 -0.008 0.000 2.046 1283 L HA -0.147 4.193 4.340 0.001 0.000 0.208 1283 L C 2.535 179.309 176.870 -0.161 0.000 1.077 1283 L CA 1.235 56.044 54.840 -0.053 0.000 0.747 1283 L CB -0.468 41.574 42.059 -0.028 0.000 0.896 1283 L HN 0.224 nan 8.230 nan 0.000 0.432 1284 V N -3.441 116.356 119.914 -0.195 0.000 2.591 1284 V HA -0.136 3.984 4.120 0.001 0.000 0.249 1284 V C 2.033 177.914 176.094 -0.354 0.000 1.053 1284 V CA 1.173 63.206 62.300 -0.445 0.000 1.068 1284 V CB -0.605 31.030 31.823 -0.313 0.000 0.689 1284 V HN 0.386 nan 8.190 nan 0.000 0.462 1285 E N 1.444 121.549 120.200 -0.159 0.000 2.085 1285 E HA -0.142 4.208 4.350 0.001 0.000 0.194 1285 E C 2.320 178.864 176.600 -0.094 0.000 0.994 1285 E CA 1.535 57.879 56.400 -0.094 0.000 0.801 1285 E CB -0.425 29.251 29.700 -0.040 0.000 0.743 1285 E HN 0.721 nan 8.360 nan 0.000 0.453 1286 A N 0.776 123.538 122.820 -0.096 0.000 2.121 1286 A HA -0.113 4.208 4.320 0.001 0.000 0.218 1286 A C 1.772 179.304 177.584 -0.087 0.000 1.154 1286 A CA 0.945 52.941 52.037 -0.069 0.000 0.679 1286 A CB -0.161 18.810 19.000 -0.049 0.000 0.795 1286 A HN 0.030 nan 8.150 nan 0.000 0.458 1287 R N -1.505 118.891 120.500 -0.174 0.000 2.388 1287 R HA 0.300 4.641 4.340 0.001 0.000 0.247 1287 R C 1.150 177.409 176.300 -0.069 0.000 0.931 1287 R CA 0.643 56.651 56.100 -0.153 0.000 1.082 1287 R CB 0.113 30.227 30.300 -0.310 0.000 1.135 1287 R HN 0.598 nan 8.270 nan 0.000 0.525 1288 G N -0.266 108.502 108.800 -0.053 0.000 2.175 1288 G HA2 -0.298 3.663 3.960 0.001 0.000 0.244 1288 G HA3 -0.298 3.663 3.960 0.001 0.000 0.244 1288 G C 0.274 175.204 174.900 0.050 0.000 0.982 1288 G CA -0.118 44.993 45.100 0.018 0.000 0.641 1288 G HN 0.488 nan 8.290 nan 0.000 0.527 1289 A N -0.189 122.638 122.820 0.011 0.000 2.477 1289 A HA 0.633 4.953 4.320 0.001 0.000 0.246 1289 A C 0.336 177.955 177.584 0.059 0.000 1.078 1289 A CA 0.686 52.784 52.037 0.102 0.000 0.770 1289 A CB 0.302 19.342 19.000 0.067 0.000 1.011 1289 A HN 0.415 nan 8.150 nan 0.000 0.494 1290 K N 2.063 122.511 120.400 0.081 0.000 2.473 1290 K HA 0.390 4.711 4.320 0.001 0.000 0.246 1290 K C -0.727 175.909 176.600 0.060 0.000 1.011 1290 K CA -0.378 55.942 56.287 0.055 0.000 0.984 1290 K CB 1.295 33.822 32.500 0.045 0.000 1.250 1290 K HN 0.567 nan 8.250 nan 0.000 0.454 1291 L N 3.511 124.766 121.223 0.054 0.000 2.540 1291 L HA 0.045 4.386 4.340 0.001 0.000 0.276 1291 L C 0.310 177.206 176.870 0.043 0.000 1.212 1291 L CA 0.361 55.234 54.840 0.055 0.000 0.893 1291 L CB 0.420 42.508 42.059 0.047 0.000 1.138 1291 L HN 0.745 nan 8.230 nan 0.000 0.491 1292 L N 3.190 124.438 121.223 0.042 0.000 2.526 1292 L HA 0.408 4.748 4.340 0.001 0.000 0.210 1292 L C 0.236 177.123 176.870 0.028 0.000 1.048 1292 L CA 0.780 55.639 54.840 0.032 0.000 0.852 1292 L CB -0.005 42.072 42.059 0.031 0.000 1.128 1292 L HN 0.843 nan 8.230 nan 0.000 0.482 1293 Q N -0.712 119.107 119.800 0.032 0.000 2.472 1293 Q HA 0.666 5.006 4.340 0.001 0.000 0.281 1293 Q C -2.019 174.000 176.000 0.033 0.000 0.997 1293 Q CA -0.326 55.494 55.803 0.028 0.000 0.828 1293 Q CB 2.143 30.896 28.738 0.024 0.000 1.443 1293 Q HN 0.208 nan 8.270 nan 0.000 0.390 1294 A N 1.638 124.476 122.820 0.029 0.000 2.359 1294 A HA 0.724 5.044 4.320 0.001 0.000 0.303 1294 A C -1.373 176.226 177.584 0.026 0.000 1.066 1294 A CA -0.404 51.652 52.037 0.032 0.000 0.730 1294 A CB 2.048 21.066 19.000 0.031 0.000 1.211 1294 A HN 0.404 nan 8.150 nan 0.000 0.439 1295 S N 2.598 118.318 115.700 0.033 0.000 2.605 1295 S HA 0.780 5.250 4.470 0.001 0.000 0.308 1295 S C -0.707 173.914 174.600 0.035 0.000 1.113 1295 S CA -0.510 57.706 58.200 0.027 0.000 1.049 1295 S CB 0.175 63.392 63.200 0.029 0.000 1.001 1295 S HN 1.461 nan 8.310 nan 0.000 0.480 1296 L N 2.319 123.557 121.223 0.025 0.000 2.409 1296 L HA 0.962 5.303 4.340 0.001 0.000 0.255 1296 L C -1.740 175.151 176.870 0.036 0.000 1.027 1296 L CA -1.137 53.724 54.840 0.035 0.000 0.834 1296 L CB 1.904 43.984 42.059 0.034 0.000 1.426 1296 L HN 0.315 nan 8.230 nan 0.000 0.411 1297 V N 2.294 122.241 119.914 0.054 0.000 2.487 1297 V HA 0.503 4.624 4.120 0.001 0.000 0.298 1297 V C -0.220 175.935 176.094 0.100 0.000 1.028 1297 V CA -0.336 62.006 62.300 0.070 0.000 0.860 1297 V CB 1.629 33.492 31.823 0.066 0.000 0.991 1297 V HN 0.582 nan 8.190 nan 0.000 0.427 1298 L N 4.025 125.345 121.223 0.161 0.000 2.296 1298 L HA 0.660 5.001 4.340 0.001 0.000 0.286 1298 L C -0.070 176.890 176.870 0.150 0.000 1.023 1298 L CA -0.196 54.743 54.840 0.164 0.000 0.812 1298 L CB 1.932 44.122 42.059 0.217 0.000 1.223 1298 L HN 0.580 nan 8.230 nan 0.000 0.421 1299 T N 5.364 119.978 114.554 0.100 0.000 2.809 1299 T HA 0.751 5.102 4.350 0.001 0.000 0.284 1299 T C -0.564 174.175 174.700 0.066 0.000 0.992 1299 T CA -0.485 61.665 62.100 0.083 0.000 0.957 1299 T CB 1.320 70.228 68.868 0.068 0.000 0.942 1299 T HN 0.547 nan 8.240 nan 0.000 0.439 1300 L N 0.365 121.620 121.223 0.054 0.000 2.672 1300 L HA 0.603 4.944 4.340 0.001 0.000 0.256 1300 L C -0.985 175.901 176.870 0.026 0.000 0.946 1300 L CA -0.984 53.880 54.840 0.039 0.000 0.889 1300 L CB 1.706 43.778 42.059 0.022 0.000 1.441 1300 L HN 0.189 nan 8.230 nan 0.000 0.418 1301 D N 1.061 121.476 120.400 0.025 0.000 2.249 1301 D HA 0.062 4.702 4.640 0.001 0.000 0.205 1301 D C 0.279 176.582 176.300 0.006 0.000 0.962 1301 D CA 1.112 55.123 54.000 0.019 0.000 0.860 1301 D CB 0.243 41.057 40.800 0.023 0.000 0.955 1301 D HN 0.608 nan 8.370 nan 0.000 0.505 1302 R N -0.632 119.866 120.500 -0.003 0.000 2.664 1302 R HA 0.389 4.729 4.340 0.001 0.000 0.266 1302 R C -3.257 173.025 176.300 -0.029 0.000 1.046 1302 R CA -1.269 54.822 56.100 -0.016 0.000 0.885 1302 R CB 1.288 31.581 30.300 -0.012 0.000 1.254 1302 R HN -0.226 nan 8.270 nan 0.000 0.465 1303 P HA 0.242 nan 4.420 nan 0.000 0.302 1303 P C -1.010 176.267 177.300 -0.039 0.000 1.307 1303 P CA -0.613 62.469 63.100 -0.030 0.000 0.754 1303 P CB 0.757 32.444 31.700 -0.022 0.000 1.298 1304 K N 0.105 120.487 120.400 -0.031 0.000 2.350 1304 K HA 0.180 4.501 4.320 0.001 0.000 0.279 1304 K C 1.065 177.608 176.600 -0.095 0.000 1.027 1304 K CA -0.158 56.096 56.287 -0.055 0.000 0.969 1304 K CB 0.314 32.789 32.500 -0.041 0.000 0.954 1304 K HN 0.349 nan 8.250 nan 0.000 0.474 1305 L N 2.004 123.074 121.223 -0.255 0.000 2.513 1305 L HA 0.017 4.357 4.340 0.001 0.000 0.222 1305 L C 2.175 178.793 176.870 -0.420 0.000 1.096 1305 L CA 0.426 54.959 54.840 -0.511 0.000 0.857 1305 L CB -0.237 41.024 42.059 -1.330 0.000 1.026 1305 L HN 0.994 nan 8.230 nan 0.000 0.469 1306 G N 1.967 110.685 108.800 -0.137 0.000 2.513 1306 G HA2 -0.233 3.727 3.960 0.001 0.000 0.219 1306 G HA3 -0.233 3.727 3.960 0.001 0.000 0.219 1306 G C -0.692 174.198 174.900 -0.017 0.000 1.160 1306 G CA 0.784 45.945 45.100 0.101 0.000 0.767 1306 G HN 0.322 nan 8.290 nan 0.000 0.571 1307 P HA 0.006 nan 4.420 nan 0.000 0.228 1307 P C 0.443 177.473 177.300 -0.450 0.000 1.151 1307 P CA 0.943 63.828 63.100 -0.358 0.000 0.770 1307 P CB -0.037 31.335 31.700 -0.547 0.000 0.786 1308 H N -2.574 116.489 119.070 -0.012 0.000 2.542 1308 H HA 0.264 4.821 4.556 0.001 0.000 0.283 1308 H C 1.921 177.299 175.328 0.083 0.000 1.059 1308 H CA -0.331 55.715 56.048 -0.002 0.000 1.162 1308 H CB 0.105 29.828 29.762 -0.066 0.000 1.539 1308 H HN -0.064 nan 8.280 nan 0.000 0.543 1309 R N 1.659 122.297 120.500 0.230 0.000 2.091 1309 R HA -0.166 4.175 4.340 0.001 0.000 0.238 1309 R C 2.161 178.577 176.300 0.193 0.000 1.136 1309 R CA 1.513 57.818 56.100 0.341 0.000 0.959 1309 R CB 0.095 30.581 30.300 0.310 0.000 0.856 1309 R HN 0.161 nan 8.270 nan 0.000 0.437 1310 K N 0.046 120.519 120.400 0.121 0.000 2.057 1310 K HA -0.089 4.231 4.320 0.001 0.000 0.206 1310 K C 1.812 178.464 176.600 0.085 0.000 1.050 1310 K CA 1.400 57.737 56.287 0.083 0.000 0.935 1310 K CB -0.105 32.428 32.500 0.055 0.000 0.715 1310 K HN 0.264 nan 8.250 nan 0.000 0.439 1311 A N 1.487 124.367 122.820 0.101 0.000 1.930 1311 A HA -0.064 4.257 4.320 0.001 0.000 0.217 1311 A C 2.252 179.890 177.584 0.091 0.000 1.175 1311 A CA 0.943 53.033 52.037 0.087 0.000 0.627 1311 A CB -0.426 18.631 19.000 0.096 0.000 0.815 1311 A HN 0.289 nan 8.150 nan 0.000 0.443 1312 L N -0.656 120.645 121.223 0.131 0.000 2.027 1312 L HA -0.146 4.194 4.340 0.001 0.000 0.206 1312 L C 2.520 179.458 176.870 0.112 0.000 1.074 1312 L CA 1.092 56.013 54.840 0.135 0.000 0.745 1312 L CB -0.559 41.636 42.059 0.226 0.000 0.898 1312 L HN 0.231 nan 8.230 nan 0.000 0.433 1313 V N -0.236 119.745 119.914 0.111 0.000 2.407 1313 V HA -0.277 3.844 4.120 0.001 0.000 0.248 1313 V C 2.052 178.175 176.094 0.049 0.000 1.055 1313 V CA 1.803 64.143 62.300 0.067 0.000 1.049 1313 V CB -0.556 31.294 31.823 0.046 0.000 0.662 1313 V HN 0.438 nan 8.190 nan 0.000 0.455 1314 D N -0.432 119.998 120.400 0.050 0.000 2.144 1314 D HA -0.134 4.506 4.640 0.001 0.000 0.199 1314 D C 2.385 178.704 176.300 0.032 0.000 0.984 1314 D CA 1.641 55.663 54.000 0.036 0.000 0.834 1314 D CB -0.247 40.573 40.800 0.035 0.000 0.955 1314 D HN 0.420 nan 8.370 nan 0.000 0.465 1315 S N -0.128 115.595 115.700 0.038 0.000 2.355 1315 S HA -0.062 4.408 4.470 0.001 0.000 0.222 1315 S C 2.093 176.707 174.600 0.023 0.000 1.031 1315 S CA 0.556 58.773 58.200 0.028 0.000 0.993 1315 S CB -0.248 62.971 63.200 0.031 0.000 0.859 1315 S HN 0.170 nan 8.310 nan 0.000 0.453 1316 L N 0.991 122.233 121.223 0.032 0.000 2.046 1316 L HA -0.081 4.260 4.340 0.001 0.000 0.208 1316 L C 2.884 179.767 176.870 0.022 0.000 1.077 1316 L CA 1.534 56.390 54.840 0.027 0.000 0.747 1316 L CB -0.872 41.208 42.059 0.036 0.000 0.896 1316 L HN 0.415 nan 8.230 nan 0.000 0.432 1317 S N -0.084 115.629 115.700 0.022 0.000 2.359 1317 S HA -0.267 4.204 4.470 0.001 0.000 0.224 1317 S C 2.195 176.804 174.600 0.015 0.000 1.035 1317 S CA 1.710 59.921 58.200 0.018 0.000 1.018 1317 S CB -0.150 63.061 63.200 0.018 0.000 0.876 1317 S HN 0.356 nan 8.310 nan 0.000 0.448 1318 R N -0.067 120.442 120.500 0.014 0.000 2.062 1318 R HA 0.012 4.353 4.340 0.001 0.000 0.231 1318 R C 2.217 178.521 176.300 0.006 0.000 1.136 1318 R CA 1.432 57.537 56.100 0.009 0.000 0.948 1318 R CB -0.392 29.913 30.300 0.008 0.000 0.845 1318 R HN 0.366 nan 8.270 nan 0.000 0.430 1319 L N 0.490 121.716 121.223 0.005 0.000 2.046 1319 L HA -0.107 4.233 4.340 0.001 0.000 0.208 1319 L C 2.257 179.129 176.870 0.004 0.000 1.077 1319 L CA 1.724 56.563 54.840 -0.001 0.000 0.747 1319 L CB -0.694 41.361 42.059 -0.007 0.000 0.896 1319 L HN 0.399 nan 8.230 nan 0.000 0.432 1320 M N -1.273 118.334 119.600 0.010 0.000 2.495 1320 M HA 0.061 4.542 4.480 0.001 0.000 0.237 1320 M C 0.116 176.425 176.300 0.016 0.000 1.131 1320 M CA 0.038 55.347 55.300 0.015 0.000 1.032 1320 M CB 0.231 32.843 32.600 0.020 0.000 1.513 1320 M HN 0.111 nan 8.290 nan 0.000 0.488 1321 R N 1.030 121.538 120.500 0.013 0.000 3.333 1321 R HA -0.158 4.183 4.340 0.001 0.000 0.256 1321 R C -1.273 175.036 176.300 0.015 0.000 1.010 1321 R CA 0.363 56.471 56.100 0.013 0.000 0.680 1321 R CB -2.492 27.816 30.300 0.012 0.000 1.102 1321 R HN 0.364 nan 8.270 nan 0.000 0.440 1322 L N 0.374 121.606 121.223 0.015 0.000 2.354 1322 L HA 0.618 4.958 4.340 0.001 0.000 0.269 1322 L C -1.860 175.019 176.870 0.014 0.000 1.005 1322 L CA -2.569 52.280 54.840 0.016 0.000 0.819 1322 L CB 1.688 43.758 42.059 0.018 0.000 1.311 1322 L HN -0.141 nan 8.230 nan 0.000 0.423 1323 P HA 0.069 nan 4.420 nan 0.000 0.272 1323 P C -0.269 177.036 177.300 0.010 0.000 1.230 1323 P CA -0.329 62.778 63.100 0.010 0.000 0.788 1323 P CB 0.639 32.344 31.700 0.009 0.000 0.949 1324 Q N 0.972 120.777 119.800 0.009 0.000 2.234 1324 Q HA -0.164 4.177 4.340 0.001 0.000 0.206 1324 Q C 1.243 177.245 176.000 0.003 0.000 0.980 1324 Q CA 1.623 57.430 55.803 0.007 0.000 0.869 1324 Q CB -0.311 28.431 28.738 0.007 0.000 0.912 1324 Q HN 0.652 nan 8.270 nan 0.000 0.436 1325 D N -0.395 120.006 120.400 0.003 0.000 2.363 1325 D HA -0.106 4.534 4.640 0.001 0.000 0.226 1325 D C 1.144 177.444 176.300 0.001 0.000 1.020 1325 D CA 0.329 54.329 54.000 -0.001 0.000 0.892 1325 D CB 0.081 40.881 40.800 0.000 0.000 0.900 1325 D HN 0.038 nan 8.370 nan 0.000 0.531 1326 R N 0.353 120.855 120.500 0.005 0.000 2.472 1326 R HA 0.249 4.590 4.340 0.001 0.000 0.279 1326 R C 0.017 176.323 176.300 0.009 0.000 0.953 1326 R CA -0.332 55.773 56.100 0.008 0.000 1.088 1326 R CB 0.904 31.211 30.300 0.012 0.000 1.197 1326 R HN 0.192 nan 8.270 nan 0.000 0.536 1327 I N 1.019 121.592 120.570 0.005 0.000 2.330 1327 I HA 0.268 4.439 4.170 0.001 0.000 0.286 1327 I C 0.557 176.667 176.117 -0.010 0.000 1.025 1327 I CA -0.474 60.828 61.300 0.004 0.000 1.197 1327 I CB 1.134 39.139 38.000 0.009 0.000 1.358 1327 I HN -0.055 nan 8.210 nan 0.000 0.467 1328 G N 7.260 116.053 108.800 -0.012 0.000 2.800 1328 G HA2 0.479 4.439 3.960 0.001 0.000 0.340 1328 G HA3 0.479 4.439 3.960 0.001 0.000 0.340 1328 G C -0.946 173.927 174.900 -0.046 0.000 1.089 1328 G CA -0.264 44.818 45.100 -0.030 0.000 1.144 1328 G HN 0.413 nan 8.290 nan 0.000 0.461 1329 L N 3.578 124.745 121.223 -0.095 0.000 2.298 1329 L HA 0.755 5.095 4.340 0.001 0.000 0.284 1329 L C 0.302 176.977 176.870 -0.324 0.000 1.013 1329 L CA -0.420 54.335 54.840 -0.142 0.000 0.824 1329 L CB 1.682 43.675 42.059 -0.109 0.000 1.221 1329 L HN 0.414 nan 8.230 nan 0.000 0.418 1330 T N 1.090 115.490 114.554 -0.256 0.000 2.908 1330 T HA 0.738 5.089 4.350 0.001 0.000 0.290 1330 T C -0.634 173.947 174.700 -0.198 0.000 1.034 1330 T CA -0.524 61.375 62.100 -0.336 0.000 1.010 1330 T CB 1.257 70.042 68.868 -0.138 0.000 1.068 1330 T HN 0.193 nan 8.240 nan 0.000 0.481 1331 F N 1.006 120.971 119.950 0.024 0.000 2.482 1331 F HA 0.755 5.282 4.527 0.001 0.000 0.331 1331 F C 0.302 176.115 175.800 0.023 0.000 1.115 1331 F CA -1.325 56.690 58.000 0.025 0.000 0.955 1331 F CB 1.881 40.897 39.000 0.026 0.000 1.136 1331 F HN 0.340 nan 8.300 nan 0.000 0.452 1332 K N 0.857 121.385 120.400 0.213 0.000 2.435 1332 K HA 0.556 4.877 4.320 0.001 0.000 0.251 1332 K C -0.248 176.409 176.600 0.095 0.000 0.954 1332 K CA -0.678 55.682 56.287 0.123 0.000 0.820 1332 K CB 2.192 34.745 32.500 0.087 0.000 1.292 1332 K HN 0.747 nan 8.250 nan 0.000 0.436 1333 T N -2.741 111.854 114.554 0.068 0.000 2.881 1333 T HA 0.201 4.552 4.350 0.001 0.000 0.278 1333 T C 1.038 175.764 174.700 0.045 0.000 0.982 1333 T CA -0.394 61.736 62.100 0.050 0.000 0.989 1333 T CB 0.977 69.868 68.868 0.037 0.000 1.058 1333 T HN 0.445 nan 8.240 nan 0.000 0.529 1334 S N -0.610 115.113 115.700 0.039 0.000 2.605 1334 S HA 0.091 4.561 4.470 0.001 0.000 0.217 1334 S C 0.430 175.045 174.600 0.026 0.000 0.958 1334 S CA -0.144 58.075 58.200 0.033 0.000 0.919 1334 S CB -0.759 62.460 63.200 0.033 0.000 0.780 1334 S HN 0.772 nan 8.310 nan 0.000 0.507 1335 E N 0.433 120.648 120.200 0.025 0.000 2.440 1335 E HA -0.236 4.115 4.350 0.001 0.000 0.246 1335 E C 0.980 177.591 176.600 0.018 0.000 1.165 1335 E CA 0.913 57.325 56.400 0.020 0.000 0.726 1335 E CB -2.122 27.589 29.700 0.018 0.000 1.271 1335 E HN 1.148 nan 8.360 nan 0.000 0.397 1336 G N -0.784 108.029 108.800 0.020 0.000 2.179 1336 G HA2 -0.397 3.564 3.960 0.001 0.000 0.260 1336 G HA3 -0.397 3.564 3.960 0.001 0.000 0.260 1336 G C 0.767 175.678 174.900 0.018 0.000 0.977 1336 G CA 0.569 45.680 45.100 0.019 0.000 0.641 1336 G HN 0.348 nan 8.290 nan 0.000 0.533 1337 L N 0.618 121.850 121.223 0.016 0.000 2.109 1337 L HA 0.657 4.998 4.340 0.001 0.000 0.207 1337 L C 1.956 178.830 176.870 0.007 0.000 1.086 1337 L CA 2.803 57.648 54.840 0.008 0.000 0.760 1337 L CB -0.065 41.997 42.059 0.005 0.000 0.910 1337 L HN 1.025 nan 8.230 nan 0.000 0.437 1338 A N -0.816 122.016 122.820 0.021 0.000 3.410 1338 A HA 0.485 4.805 4.320 0.001 0.000 0.276 1338 A C -1.967 175.670 177.584 0.089 0.000 0.995 1338 A CA -0.509 51.551 52.037 0.037 0.000 0.934 1338 A CB -0.183 18.819 19.000 0.004 0.000 1.191 1338 A HN 0.206 nan 8.150 nan 0.000 0.511 1339 P HA 0.009 nan 4.420 nan 0.000 0.237 1339 P C 0.563 177.904 177.300 0.068 0.000 1.178 1339 P CA 0.856 63.994 63.100 0.062 0.000 0.766 1339 P CB 0.440 32.166 31.700 0.043 0.000 0.876 1340 S N -1.500 114.273 115.700 0.121 0.000 2.663 1340 S HA 0.188 4.659 4.470 0.001 0.000 0.243 1340 S C 0.227 174.791 174.600 -0.060 0.000 1.009 1340 S CA -0.392 57.838 58.200 0.050 0.000 0.988 1340 S CB -0.056 63.173 63.200 0.047 0.000 0.896 1340 S HN 0.296 nan 8.310 nan 0.000 0.502 1341 H N -0.047 119.032 119.070 0.014 0.000 2.895 1341 H HA 0.499 5.055 4.556 0.001 0.000 0.373 1341 H C -1.223 174.119 175.328 0.024 0.000 1.174 1341 H CA -0.547 55.514 56.048 0.021 0.000 1.144 1341 H CB 2.166 31.936 29.762 0.012 0.000 1.793 1341 H HN 0.075 nan 8.280 nan 0.000 0.551 1342 V N 2.364 122.367 119.914 0.148 0.000 2.483 1342 V HA 0.324 4.445 4.120 0.001 0.000 0.295 1342 V C -0.968 175.196 176.094 0.118 0.000 1.035 1342 V CA -0.268 62.098 62.300 0.110 0.000 0.896 1342 V CB 1.695 33.564 31.823 0.078 0.000 0.986 1342 V HN 0.757 nan 8.190 nan 0.000 0.447 1343 Q N 4.557 124.409 119.800 0.086 0.000 2.394 1343 Q HA 0.859 5.199 4.340 0.001 0.000 0.273 1343 Q C -1.026 175.009 176.000 0.058 0.000 1.089 1343 Q CA -0.697 55.143 55.803 0.062 0.000 0.812 1343 Q CB 2.413 31.176 28.738 0.043 0.000 1.353 1343 Q HN 1.002 nan 8.270 nan 0.000 0.438 1344 A N 2.041 124.886 122.820 0.042 0.000 2.449 1344 A HA 0.815 5.136 4.320 0.001 0.000 0.302 1344 A C -1.209 176.372 177.584 -0.004 0.000 1.048 1344 A CA -0.708 51.351 52.037 0.037 0.000 0.708 1344 A CB 1.519 20.546 19.000 0.046 0.000 1.274 1344 A HN 0.702 nan 8.150 nan 0.000 0.410 1345 R N 0.357 120.851 120.500 -0.009 0.000 2.574 1345 R HA 0.743 5.084 4.340 0.001 0.000 0.288 1345 R C -0.899 175.360 176.300 -0.067 0.000 1.004 1345 R CA -0.478 55.572 56.100 -0.084 0.000 0.895 1345 R CB 2.502 32.818 30.300 0.026 0.000 1.191 1345 R HN 1.017 nan 8.270 nan 0.000 0.444 1346 A N 2.258 124.964 122.820 -0.190 0.000 2.449 1346 A HA 0.689 5.009 4.320 0.001 0.000 0.302 1346 A C -1.140 176.432 177.584 -0.020 0.000 1.048 1346 A CA -0.644 51.355 52.037 -0.063 0.000 0.708 1346 A CB 1.831 20.802 19.000 -0.048 0.000 1.274 1346 A HN 0.364 nan 8.150 nan 0.000 0.410 1347 V N 1.990 121.964 119.914 0.099 0.000 2.555 1347 V HA 0.700 4.821 4.120 0.001 0.000 0.302 1347 V C -0.041 176.104 176.094 0.086 0.000 1.038 1347 V CA -0.499 61.893 62.300 0.152 0.000 0.887 1347 V CB 1.513 33.444 31.823 0.178 0.000 0.991 1347 V HN 1.206 nan 8.190 nan 0.000 0.434 1348 V N 2.955 122.919 119.914 0.083 0.000 2.769 1348 V HA 0.848 4.968 4.120 0.001 0.000 0.312 1348 V C -1.087 175.044 176.094 0.062 0.000 1.061 1348 V CA -0.978 61.361 62.300 0.065 0.000 0.931 1348 V CB 1.934 33.796 31.823 0.065 0.000 1.010 1348 V HN 0.671 nan 8.190 nan 0.000 0.433 1349 L N 4.130 125.384 121.223 0.052 0.000 2.362 1349 L HA 0.861 5.202 4.340 0.001 0.000 0.275 1349 L C -1.181 175.720 176.870 0.051 0.000 0.998 1349 L CA -0.265 54.601 54.840 0.043 0.000 0.820 1349 L CB 1.520 43.599 42.059 0.033 0.000 1.270 1349 L HN 0.786 nan 8.230 nan 0.000 0.415 1350 L N 4.513 125.769 121.223 0.054 0.000 2.381 1350 L HA 0.837 5.178 4.340 0.001 0.000 0.268 1350 L C -0.779 176.126 176.870 0.060 0.000 0.997 1350 L CA -0.442 54.443 54.840 0.075 0.000 0.818 1350 L CB 1.938 44.079 42.059 0.137 0.000 1.310 1350 L HN 0.634 nan 8.230 nan 0.000 0.416 1351 D N 0.000 120.437 120.400 0.061 0.000 6.856 1351 D HA 0.000 4.641 4.640 0.001 0.000 0.175 1351 D CA 0.000 54.031 54.000 0.052 0.000 0.868 1351 D CB 0.000 40.830 40.800 0.050 0.000 0.688 1351 D HN 0.000 nan 8.370 nan 0.000 0.683