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 2hyb_1_E DATA FIRST_RESID 1205 DATA SEQUENCE VKKFMYLNRK APYGTIYAWE ALEVVLIGAA FDQDVCVLFL DDGVYQLTRG DATA SEQUENCE QDTKGIGMKN FSPTYRTLGD YEVRRIYVDR DSLEARGLTQ DDLVEIAFED DATA SEQUENCE METEEEFDNI VEVIDSARVS ELMNESDAVF SF 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 1205 V HA 0.000 nan 4.120 nan 0.000 0.244 1205 V C 0.000 176.043 176.094 -0.084 0.000 1.182 1205 V CA 0.000 62.269 62.300 -0.051 0.000 1.235 1205 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 1206 K N 1.373 121.671 120.400 -0.170 0.000 2.156 1206 K HA 0.636 4.956 4.320 0.000 0.000 0.254 1206 K C -0.733 175.680 176.600 -0.313 0.000 0.950 1206 K CA -0.771 55.375 56.287 -0.235 0.000 0.849 1206 K CB 2.273 34.575 32.500 -0.328 0.000 1.100 1206 K HN 0.026 nan 8.250 nan 0.000 0.434 1207 K N 3.193 123.509 120.400 -0.141 0.000 2.293 1207 K HA 0.290 4.610 4.320 0.000 0.000 0.267 1207 K C -1.492 175.210 176.600 0.171 0.000 1.010 1207 K CA -0.096 56.171 56.287 -0.034 0.000 0.875 1207 K CB 0.284 32.795 32.500 0.017 0.000 1.106 1207 K HN 0.396 nan 8.250 nan 0.000 0.450 1208 F N 4.785 124.742 119.950 0.012 0.000 2.436 1208 F HA 0.412 4.939 4.527 0.000 0.000 0.340 1208 F C 0.282 176.065 175.800 -0.028 0.000 1.113 1208 F CA -1.321 56.648 58.000 -0.052 0.000 1.022 1208 F CB 1.813 40.828 39.000 0.026 0.000 1.128 1208 F HN 0.236 nan 8.300 nan 0.000 0.466 1209 M N 4.374 124.006 119.600 0.053 0.000 2.364 1209 M HA 0.415 4.895 4.480 0.000 0.000 0.334 1209 M C -1.950 174.344 176.300 -0.011 0.000 1.107 1209 M CA -0.615 54.725 55.300 0.067 0.000 0.988 1209 M CB 1.400 34.019 32.600 0.032 0.000 1.673 1209 M HN 0.523 nan 8.290 nan 0.000 0.441 1210 Y N 4.879 125.325 120.300 0.244 0.000 2.402 1210 Y HA 0.365 4.915 4.550 0.000 0.000 0.332 1210 Y C -0.655 175.333 175.900 0.146 0.000 0.960 1210 Y CA -0.671 57.601 58.100 0.286 0.000 1.228 1210 Y CB 1.147 39.732 38.460 0.207 0.000 1.120 1210 Y HN 0.548 nan 8.280 nan 0.000 0.491 1211 L N 5.885 127.263 121.223 0.259 0.000 2.334 1211 L HA 0.370 4.710 4.340 0.000 0.000 0.286 1211 L C -0.801 176.159 176.870 0.151 0.000 1.108 1211 L CA -0.209 54.708 54.840 0.128 0.000 0.875 1211 L CB -0.349 41.743 42.059 0.054 0.000 1.246 1211 L HN 0.475 nan 8.230 nan 0.000 0.439 1212 N N 5.350 124.034 118.700 -0.027 0.000 2.437 1212 N HA 0.347 5.087 4.740 0.000 0.000 0.259 1212 N C 0.240 175.766 175.510 0.027 0.000 0.983 1212 N CA -0.208 52.817 53.050 -0.043 0.000 0.937 1212 N CB 1.339 39.598 38.487 -0.380 0.000 1.122 1212 N HN 0.548 nan 8.380 nan 0.000 0.499 1213 R N 0.925 121.478 120.500 0.088 0.000 2.549 1213 R HA 0.198 4.538 4.340 0.000 0.000 0.344 1213 R C -0.271 176.096 176.300 0.112 0.000 0.979 1213 R CA -0.038 56.114 56.100 0.088 0.000 1.140 1213 R CB 0.873 31.203 30.300 0.049 0.000 1.377 1213 R HN 0.286 nan 8.270 nan 0.000 0.541 1214 K N 0.767 121.255 120.400 0.146 0.000 2.203 1214 K HA 0.565 4.885 4.320 0.000 0.000 0.251 1214 K C -0.494 176.250 176.600 0.240 0.000 0.944 1214 K CA -0.645 55.745 56.287 0.172 0.000 0.829 1214 K CB 2.122 34.715 32.500 0.156 0.000 1.125 1214 K HN -0.034 nan 8.250 nan 0.000 0.430 1215 A N 3.209 126.179 122.820 0.250 0.000 2.425 1215 A HA 0.270 4.590 4.320 0.000 0.000 0.242 1215 A C -2.011 175.728 177.584 0.258 0.000 1.077 1215 A CA -0.821 51.380 52.037 0.272 0.000 0.781 1215 A CB -0.465 18.663 19.000 0.212 0.000 1.020 1215 A HN 0.488 nan 8.150 nan 0.000 0.494 1216 P HA 0.296 nan 4.420 nan 0.000 0.276 1216 P C -0.372 177.098 177.300 0.284 0.000 1.252 1216 P CA 0.081 63.314 63.100 0.221 0.000 0.802 1216 P CB 0.336 32.116 31.700 0.133 0.000 1.035 1217 Y N -0.893 119.582 120.300 0.291 0.000 3.300 1217 Y HA -0.344 4.206 4.550 0.000 0.000 0.453 1217 Y C 2.216 178.194 175.900 0.129 0.000 1.180 1217 Y CA 1.953 60.170 58.100 0.195 0.000 2.522 1217 Y CB -2.723 35.822 38.460 0.141 0.000 0.854 1217 Y HN 0.501 nan 8.280 nan 0.000 0.511 1218 G N -0.458 108.498 108.800 0.260 0.000 2.422 1218 G HA2 0.111 4.071 3.960 0.000 0.000 0.218 1218 G HA3 0.111 4.071 3.960 0.000 0.000 0.218 1218 G C 0.756 175.754 174.900 0.163 0.000 1.146 1218 G CA 1.713 46.922 45.100 0.182 0.000 0.769 1218 G HN 0.682 nan 8.290 nan 0.000 0.547 1219 T N -3.819 110.843 114.554 0.180 0.000 2.864 1219 T HA 0.536 4.886 4.350 0.000 0.000 0.289 1219 T C 0.913 175.632 174.700 0.031 0.000 1.082 1219 T CA -0.703 61.474 62.100 0.128 0.000 1.009 1219 T CB 1.892 70.955 68.868 0.325 0.000 1.234 1219 T HN -0.091 nan 8.240 nan 0.000 0.526 1220 I N -0.172 120.291 120.570 -0.178 0.000 3.251 1220 I HA 0.066 4.236 4.170 0.000 0.000 0.277 1220 I C 1.404 177.396 176.117 -0.208 0.000 1.268 1220 I CA 0.108 61.283 61.300 -0.208 0.000 1.449 1220 I CB -0.141 37.698 38.000 -0.268 0.000 1.083 1220 I HN 0.748 nan 8.210 nan 0.000 0.464 1221 Y N 0.936 121.250 120.300 0.024 0.000 2.139 1221 Y HA -0.376 4.174 4.550 0.000 0.000 0.282 1221 Y C 2.654 178.537 175.900 -0.028 0.000 1.179 1221 Y CA 1.610 59.731 58.100 0.035 0.000 1.161 1221 Y CB -0.977 37.558 38.460 0.124 0.000 0.970 1221 Y HN 0.270 nan 8.280 nan 0.000 0.511 1222 A N 0.108 123.050 122.820 0.203 0.000 1.865 1222 A HA -0.250 4.070 4.320 0.000 0.000 0.217 1222 A C 2.152 179.844 177.584 0.180 0.000 1.191 1222 A CA 1.633 53.822 52.037 0.254 0.000 0.623 1222 A CB -1.466 17.786 19.000 0.420 0.000 0.826 1222 A HN 0.803 nan 8.150 nan 0.000 0.444 1223 W N 0.634 121.674 121.300 -0.434 0.000 2.352 1223 W HA -0.181 4.479 4.660 0.000 0.000 0.322 1223 W C 2.038 178.237 176.519 -0.534 0.000 1.208 1223 W CA 1.380 58.163 57.345 -0.936 0.000 1.286 1223 W CB -0.117 28.489 29.460 -1.423 0.000 1.167 1223 W HN 0.472 nan 8.180 nan 0.000 0.469 1224 E N 0.342 120.207 120.200 -0.559 0.000 2.209 1224 E HA -0.211 4.139 4.350 0.000 0.000 0.196 1224 E C 2.205 178.464 176.600 -0.569 0.000 0.993 1224 E CA 1.036 57.038 56.400 -0.662 0.000 0.819 1224 E CB -0.340 29.092 29.700 -0.446 0.000 0.745 1224 E HN 0.339 nan 8.360 nan 0.000 0.477 1225 A N 1.334 123.796 122.820 -0.596 0.000 1.898 1225 A HA -0.143 4.177 4.320 0.000 0.000 0.216 1225 A C 2.156 179.329 177.584 -0.686 0.000 1.181 1225 A CA 0.812 52.207 52.037 -1.070 0.000 0.620 1225 A CB -0.464 17.702 19.000 -1.388 0.000 0.819 1225 A HN 0.223 nan 8.150 nan 0.000 0.442 1226 L N 0.357 121.333 121.223 -0.413 0.000 2.081 1226 L HA -0.192 4.148 4.340 0.000 0.000 0.212 1226 L C 2.179 178.800 176.870 -0.417 0.000 1.080 1226 L CA 2.322 56.977 54.840 -0.309 0.000 0.754 1226 L CB -0.687 41.310 42.059 -0.103 0.000 0.893 1226 L HN 0.431 nan 8.230 nan 0.000 0.433 1227 E N -0.546 119.322 120.200 -0.553 0.000 2.118 1227 E HA -0.192 4.159 4.350 0.000 0.000 0.195 1227 E C 2.253 178.611 176.600 -0.404 0.000 0.992 1227 E CA 1.683 57.758 56.400 -0.542 0.000 0.804 1227 E CB -0.517 28.775 29.700 -0.680 0.000 0.741 1227 E HN 0.486 nan 8.360 nan 0.000 0.458 1228 V N 1.216 120.882 119.914 -0.414 0.000 2.427 1228 V HA -0.185 3.935 4.120 0.000 0.000 0.248 1228 V C 2.575 178.416 176.094 -0.422 0.000 1.051 1228 V CA 1.119 63.217 62.300 -0.337 0.000 1.048 1228 V CB -0.470 31.200 31.823 -0.255 0.000 0.666 1228 V HN 0.056 nan 8.190 nan 0.000 0.456 1229 V N 0.033 119.560 119.914 -0.645 0.000 2.343 1229 V HA -0.246 3.874 4.120 0.000 0.000 0.247 1229 V C 2.305 178.189 176.094 -0.350 0.000 1.051 1229 V CA 1.866 63.745 62.300 -0.701 0.000 1.036 1229 V CB -0.597 30.819 31.823 -0.679 0.000 0.654 1229 V HN 0.447 nan 8.190 nan 0.000 0.451 1230 L N -0.676 120.319 121.223 -0.381 0.000 2.046 1230 L HA -0.155 4.185 4.340 0.000 0.000 0.208 1230 L C 2.460 179.267 176.870 -0.105 0.000 1.077 1230 L CA 1.250 55.834 54.840 -0.427 0.000 0.747 1230 L CB -0.583 41.144 42.059 -0.553 0.000 0.896 1230 L HN 0.239 nan 8.230 nan 0.000 0.432 1231 I N 0.338 120.865 120.570 -0.072 0.000 2.315 1231 I HA -0.134 4.036 4.170 0.000 0.000 0.248 1231 I C 2.566 178.835 176.117 0.253 0.000 1.117 1231 I CA 1.606 62.958 61.300 0.086 0.000 1.404 1231 I CB -1.768 36.258 38.000 0.043 0.000 1.071 1231 I HN 0.240 nan 8.210 nan 0.000 0.419 1232 G N 0.302 109.207 108.800 0.174 0.000 2.598 1232 G HA2 -0.024 3.936 3.960 0.000 0.000 0.215 1232 G HA3 -0.024 3.936 3.960 0.000 0.000 0.215 1232 G C 1.808 176.945 174.900 0.395 0.000 1.131 1232 G CA 0.709 46.017 45.100 0.347 0.000 0.785 1232 G HN 0.459 nan 8.290 nan 0.000 0.539 1233 A N 1.247 124.225 122.820 0.263 0.000 1.930 1233 A HA 0.306 4.626 4.320 0.000 0.000 0.217 1233 A C 2.756 180.483 177.584 0.239 0.000 1.175 1233 A CA 1.911 54.102 52.037 0.256 0.000 0.627 1233 A CB -0.625 18.545 19.000 0.283 0.000 0.815 1233 A HN 0.665 nan 8.150 nan 0.000 0.443 1234 A N -1.249 121.698 122.820 0.211 0.000 2.019 1234 A HA 0.023 4.343 4.320 0.000 0.000 0.219 1234 A C 1.562 179.085 177.584 -0.102 0.000 1.164 1234 A CA 1.159 53.211 52.037 0.024 0.000 0.644 1234 A CB -0.714 18.233 19.000 -0.090 0.000 0.805 1234 A HN 0.470 nan 8.150 nan 0.000 0.449 1235 F N 1.440 121.457 119.950 0.112 0.000 2.804 1235 F HA 0.065 4.592 4.527 0.000 0.000 0.303 1235 F C 0.506 176.347 175.800 0.069 0.000 1.154 1235 F CA 0.066 58.124 58.000 0.097 0.000 1.401 1235 F CB -0.337 38.744 39.000 0.135 0.000 1.106 1235 F HN 0.475 nan 8.300 nan 0.000 0.568 1236 D N 0.365 120.874 120.400 0.182 0.000 2.894 1236 D HA -0.235 4.405 4.640 0.000 0.000 0.216 1236 D C -0.474 175.875 176.300 0.083 0.000 1.245 1236 D CA 0.291 54.363 54.000 0.121 0.000 0.728 1236 D CB -0.688 40.156 40.800 0.073 0.000 0.924 1236 D HN 0.258 nan 8.370 nan 0.000 0.395 1237 Q N 0.376 120.215 119.800 0.066 0.000 2.359 1237 Q HA 0.287 4.627 4.340 0.000 0.000 0.275 1237 Q C -0.053 175.923 176.000 -0.039 0.000 1.082 1237 Q CA -0.726 55.022 55.803 -0.092 0.000 0.849 1237 Q CB 1.182 29.697 28.738 -0.371 0.000 1.377 1237 Q HN 0.254 nan 8.270 nan 0.000 0.452 1238 D N 1.571 121.921 120.400 -0.083 0.000 2.441 1238 D HA 0.112 4.752 4.640 0.000 0.000 0.243 1238 D C -0.733 175.609 176.300 0.071 0.000 1.257 1238 D CA 0.147 54.148 54.000 0.002 0.000 1.027 1238 D CB 0.052 40.847 40.800 -0.008 0.000 1.084 1238 D HN 0.088 nan 8.370 nan 0.000 0.514 1239 V N 3.107 123.113 119.914 0.154 0.000 2.607 1239 V HA 0.279 4.399 4.120 0.000 0.000 0.289 1239 V C 0.535 176.786 176.094 0.261 0.000 1.053 1239 V CA -0.661 61.813 62.300 0.290 0.000 0.996 1239 V CB 1.416 33.476 31.823 0.395 0.000 0.995 1239 V HN 0.763 nan 8.190 nan 0.000 0.476 1240 C N 4.625 124.126 119.300 0.334 0.000 2.642 1240 C HA 0.785 5.245 4.460 0.000 0.000 0.344 1240 C C -0.845 174.370 174.990 0.375 0.000 1.110 1240 C CA -0.637 58.570 59.018 0.316 0.000 1.298 1240 C CB 0.562 28.523 27.740 0.369 0.000 1.827 1240 C HN 0.585 nan 8.230 nan 0.000 0.467 1241 V N 5.305 125.409 119.914 0.316 0.000 2.370 1241 V HA 0.555 4.675 4.120 0.000 0.000 0.279 1241 V C -0.059 176.203 176.094 0.280 0.000 1.029 1241 V CA -0.202 62.269 62.300 0.285 0.000 0.870 1241 V CB 1.085 33.057 31.823 0.249 0.000 0.984 1241 V HN 0.885 nan 8.190 nan 0.000 0.451 1242 L N 6.023 127.345 121.223 0.165 0.000 2.322 1242 L HA 0.709 5.049 4.340 0.000 0.000 0.281 1242 L C -1.144 175.714 176.870 -0.019 0.000 1.014 1242 L CA 0.019 54.986 54.840 0.213 0.000 0.815 1242 L CB 1.294 43.466 42.059 0.189 0.000 1.247 1242 L HN 0.425 nan 8.230 nan 0.000 0.421 1243 F N 6.294 126.322 119.950 0.130 0.000 2.402 1243 F HA 0.642 5.169 4.527 0.000 0.000 0.355 1243 F C -0.344 175.489 175.800 0.055 0.000 1.123 1243 F CA -0.512 57.538 58.000 0.084 0.000 1.021 1243 F CB 1.631 40.653 39.000 0.036 0.000 1.160 1243 F HN 0.378 nan 8.300 nan 0.000 0.451 1244 L N 3.358 124.678 121.223 0.162 0.000 2.371 1244 L HA 0.626 4.966 4.340 0.000 0.000 0.262 1244 L C -0.093 176.819 176.870 0.070 0.000 1.006 1244 L CA -0.213 54.684 54.840 0.095 0.000 0.818 1244 L CB 1.253 43.350 42.059 0.062 0.000 1.354 1244 L HN 0.698 nan 8.230 nan 0.000 0.415 1245 D N 1.078 121.498 120.400 0.033 0.000 3.321 1245 D HA -0.278 4.362 4.640 0.000 0.000 0.178 1245 D C 0.146 176.451 176.300 0.008 0.000 1.208 1245 D CA 1.543 55.553 54.000 0.016 0.000 1.074 1245 D CB -0.236 40.585 40.800 0.034 0.000 0.560 1245 D HN 0.772 nan 8.370 nan 0.000 0.618 1246 D N 0.710 121.150 120.400 0.066 0.000 2.403 1246 D HA 0.040 4.680 4.640 0.000 0.000 0.227 1246 D C 1.878 178.292 176.300 0.190 0.000 0.995 1246 D CA 1.214 55.303 54.000 0.148 0.000 0.928 1246 D CB -0.722 40.230 40.800 0.254 0.000 0.887 1246 D HN 0.464 nan 8.370 nan 0.000 0.529 1247 G N 0.816 109.713 108.800 0.161 0.000 2.432 1247 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 1247 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 1247 G C 1.824 176.923 174.900 0.331 0.000 1.135 1247 G CA 1.047 46.301 45.100 0.255 0.000 0.767 1247 G HN 0.384 nan 8.290 nan 0.000 0.550 1248 V N -2.287 117.710 119.914 0.140 0.000 2.594 1248 V HA -0.122 3.998 4.120 0.000 0.000 0.253 1248 V C 2.200 178.280 176.094 -0.022 0.000 1.069 1248 V CA 1.322 63.620 62.300 -0.003 0.000 1.082 1248 V CB -1.074 30.666 31.823 -0.139 0.000 0.680 1248 V HN 0.488 nan 8.190 nan 0.000 0.469 1249 Y N 0.420 120.749 120.300 0.047 0.000 2.571 1249 Y HA -0.043 4.507 4.550 0.000 0.000 0.294 1249 Y C 2.808 178.706 175.900 -0.004 0.000 1.141 1249 Y CA 1.059 59.171 58.100 0.021 0.000 1.308 1249 Y CB -0.096 38.401 38.460 0.063 0.000 1.002 1249 Y HN 0.332 nan 8.280 nan 0.000 0.551 1250 Q N -0.009 119.886 119.800 0.158 0.000 2.167 1250 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 1250 Q C 1.520 177.283 176.000 -0.394 0.000 0.970 1250 Q CA 0.964 56.781 55.803 0.023 0.000 0.855 1250 Q CB 0.037 28.931 28.738 0.261 0.000 0.911 1250 Q HN 0.545 nan 8.270 nan 0.000 0.438 1251 L N 1.078 122.018 121.223 -0.471 0.000 2.611 1251 L HA 0.102 4.442 4.340 0.000 0.000 0.229 1251 L C 0.870 177.571 176.870 -0.280 0.000 1.137 1251 L CA -0.365 54.131 54.840 -0.572 0.000 0.901 1251 L CB -0.312 41.321 42.059 -0.711 0.000 1.098 1251 L HN 0.165 nan 8.230 nan 0.000 0.456 1252 T N -0.467 114.004 114.554 -0.138 0.000 2.855 1252 T HA 0.122 4.472 4.350 0.000 0.000 0.322 1252 T C 0.430 175.086 174.700 -0.073 0.000 1.088 1252 T CA -0.512 61.554 62.100 -0.056 0.000 1.104 1252 T CB 0.671 69.557 68.868 0.030 0.000 0.996 1252 T HN 0.383 nan 8.240 nan 0.000 0.549 1253 R N 0.455 120.924 120.500 -0.051 0.000 2.668 1253 R HA 0.619 4.959 4.340 0.000 0.000 0.279 1253 R C 0.883 177.160 176.300 -0.038 0.000 0.976 1253 R CA -0.594 55.478 56.100 -0.047 0.000 0.978 1253 R CB 0.733 31.009 30.300 -0.040 0.000 1.133 1253 R HN 1.200 nan 8.270 nan 0.000 0.484 1254 G N 0.561 109.337 108.800 -0.040 0.000 2.141 1254 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 1254 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 1254 G C -0.170 174.695 174.900 -0.057 0.000 0.982 1254 G CA 0.045 45.120 45.100 -0.042 0.000 0.662 1254 G HN 0.644 nan 8.290 nan 0.000 0.527 1255 Q N 0.288 120.048 119.800 -0.067 0.000 2.330 1255 Q HA 0.395 4.735 4.340 0.000 0.000 0.279 1255 Q C -0.416 175.518 176.000 -0.110 0.000 1.024 1255 Q CA 0.679 56.422 55.803 -0.100 0.000 0.900 1255 Q CB 0.751 29.432 28.738 -0.094 0.000 1.221 1255 Q HN 0.287 nan 8.270 nan 0.000 0.396 1256 D N 1.127 121.444 120.400 -0.140 0.000 2.389 1256 D HA 0.077 4.717 4.640 0.000 0.000 0.256 1256 D C 0.173 176.372 176.300 -0.168 0.000 1.239 1256 D CA -0.464 53.464 54.000 -0.121 0.000 0.925 1256 D CB 0.827 41.573 40.800 -0.089 0.000 1.145 1256 D HN 0.526 nan 8.370 nan 0.000 0.542 1257 T N 0.521 114.964 114.554 -0.186 0.000 3.194 1257 T HA 0.017 4.367 4.350 0.000 0.000 0.251 1257 T C 1.464 176.093 174.700 -0.118 0.000 1.132 1257 T CA -0.022 61.945 62.100 -0.221 0.000 1.028 1257 T CB 0.079 68.810 68.868 -0.228 0.000 0.976 1257 T HN 0.068 nan 8.240 nan 0.000 0.535 1258 K N 1.867 122.216 120.400 -0.085 0.000 2.044 1258 K HA -0.034 4.286 4.320 0.000 0.000 0.210 1258 K C 2.517 179.086 176.600 -0.051 0.000 1.049 1258 K CA 1.722 57.976 56.287 -0.054 0.000 0.927 1258 K CB -1.295 31.178 32.500 -0.045 0.000 0.713 1258 K HN 0.545 nan 8.250 nan 0.000 0.443 1259 G N 1.888 110.650 108.800 -0.063 0.000 2.448 1259 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 1259 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 1259 G C 1.452 176.323 174.900 -0.048 0.000 1.127 1259 G CA 0.848 45.916 45.100 -0.053 0.000 0.766 1259 G HN 0.501 nan 8.290 nan 0.000 0.552 1260 I N -2.767 117.766 120.570 -0.062 0.000 3.861 1260 I HA 0.493 4.664 4.170 0.000 0.000 0.329 1260 I C 1.349 177.458 176.117 -0.013 0.000 1.321 1260 I CA 0.209 61.484 61.300 -0.040 0.000 1.126 1260 I CB -0.044 37.922 38.000 -0.057 0.000 1.018 1260 I HN 0.104 nan 8.210 nan 0.000 0.407 1261 G N 1.984 110.776 108.800 -0.015 0.000 2.249 1261 G HA2 -0.278 3.682 3.960 0.000 0.000 0.273 1261 G HA3 -0.278 3.682 3.960 0.000 0.000 0.273 1261 G C -0.072 174.841 174.900 0.023 0.000 1.036 1261 G CA 0.767 45.869 45.100 0.003 0.000 0.824 1261 G HN 0.525 nan 8.290 nan 0.000 0.504 1262 M N -1.106 118.513 119.600 0.030 0.000 2.716 1262 M HA 0.449 4.929 4.480 0.000 0.000 0.307 1262 M C 0.428 176.773 176.300 0.076 0.000 1.223 1262 M CA -0.910 54.437 55.300 0.079 0.000 0.871 1262 M CB 1.960 34.659 32.600 0.164 0.000 1.739 1262 M HN 0.101 nan 8.290 nan 0.000 0.475 1263 K N 1.731 122.185 120.400 0.090 0.000 2.270 1263 K HA 0.145 4.465 4.320 0.000 0.000 0.276 1263 K C -0.611 176.070 176.600 0.136 0.000 1.023 1263 K CA -0.114 56.209 56.287 0.060 0.000 0.955 1263 K CB 0.579 33.086 32.500 0.012 0.000 0.975 1263 K HN 0.748 nan 8.250 nan 0.000 0.471 1264 N N 4.162 122.906 118.700 0.073 0.000 2.420 1264 N HA 0.066 4.806 4.740 0.000 0.000 0.249 1264 N C 0.217 175.719 175.510 -0.014 0.000 1.033 1264 N CA -0.590 52.510 53.050 0.083 0.000 0.944 1264 N CB 0.333 38.811 38.487 -0.015 0.000 1.113 1264 N HN 0.556 nan 8.380 nan 0.000 0.502 1265 F N 2.633 122.442 119.950 -0.236 0.000 2.727 1265 F HA 0.249 4.776 4.527 0.000 0.000 0.302 1265 F C 2.009 177.637 175.800 -0.287 0.000 1.097 1265 F CA -0.474 57.212 58.000 -0.523 0.000 1.330 1265 F CB -0.580 37.643 39.000 -1.294 0.000 1.084 1265 F HN 0.370 nan 8.300 nan 0.000 0.578 1266 S N 0.787 116.197 115.700 -0.482 0.000 2.387 1266 S HA -0.131 4.339 4.470 0.000 0.000 0.230 1266 S C -0.444 174.170 174.600 0.022 0.000 1.035 1266 S CA 1.024 59.127 58.200 -0.161 0.000 1.014 1266 S CB -2.013 61.121 63.200 -0.110 0.000 0.836 1266 S HN 0.293 nan 8.310 nan 0.000 0.466 1267 P HA -0.075 nan 4.420 nan 0.000 0.217 1267 P C 1.411 178.733 177.300 0.037 0.000 1.148 1267 P CA 1.690 64.798 63.100 0.013 0.000 0.828 1267 P CB -0.529 31.168 31.700 -0.005 0.000 0.783 1268 T N -1.995 112.551 114.554 -0.013 0.000 2.803 1268 T HA -0.198 4.153 4.350 0.000 0.000 0.269 1268 T C 1.402 176.100 174.700 -0.003 0.000 1.052 1268 T CA 1.324 63.418 62.100 -0.011 0.000 1.136 1268 T CB -1.079 67.768 68.868 -0.034 0.000 0.864 1268 T HN 0.184 nan 8.240 nan 0.000 0.467 1269 Y N 1.432 121.767 120.300 0.059 0.000 2.165 1269 Y HA -0.100 4.450 4.550 0.000 0.000 0.286 1269 Y C 2.635 178.566 175.900 0.052 0.000 1.155 1269 Y CA 0.936 59.070 58.100 0.057 0.000 1.164 1269 Y CB -0.223 38.245 38.460 0.013 0.000 0.978 1269 Y HN 0.052 nan 8.280 nan 0.000 0.513 1270 R N -0.334 120.282 120.500 0.193 0.000 2.328 1270 R HA -0.083 4.257 4.340 0.000 0.000 0.207 1270 R C 1.684 178.070 176.300 0.142 0.000 1.056 1270 R CA 1.479 57.659 56.100 0.134 0.000 1.016 1270 R CB -0.516 29.839 30.300 0.091 0.000 0.872 1270 R HN 0.410 nan 8.270 nan 0.000 0.471 1271 T N -2.822 111.832 114.554 0.166 0.000 3.069 1271 T HA 0.183 4.533 4.350 0.000 0.000 0.252 1271 T C 1.677 176.569 174.700 0.321 0.000 1.053 1271 T CA -0.195 62.036 62.100 0.218 0.000 0.964 1271 T CB 0.057 69.075 68.868 0.250 0.000 1.005 1271 T HN 0.072 nan 8.240 nan 0.000 0.532 1272 L N 0.889 122.263 121.223 0.253 0.000 2.187 1272 L HA 0.063 4.403 4.340 0.000 0.000 0.213 1272 L C 2.892 179.958 176.870 0.327 0.000 1.100 1272 L CA 1.335 56.334 54.840 0.265 0.000 0.765 1272 L CB -0.731 41.436 42.059 0.180 0.000 0.904 1272 L HN 0.529 nan 8.230 nan 0.000 0.437 1273 G N -0.647 108.337 108.800 0.306 0.000 2.408 1273 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 1273 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 1273 G C 1.132 176.219 174.900 0.312 0.000 1.150 1273 G CA 0.536 45.882 45.100 0.410 0.000 0.776 1273 G HN 0.317 nan 8.290 nan 0.000 0.542 1274 D N -0.285 120.228 120.400 0.188 0.000 2.309 1274 D HA -0.056 4.584 4.640 0.000 0.000 0.212 1274 D C 1.115 177.360 176.300 -0.091 0.000 0.968 1274 D CA 0.662 54.661 54.000 -0.002 0.000 0.882 1274 D CB -0.060 40.685 40.800 -0.092 0.000 0.918 1274 D HN 0.472 nan 8.370 nan 0.000 0.503 1275 Y N 0.319 120.687 120.300 0.114 0.000 2.468 1275 Y HA 0.113 4.663 4.550 0.000 0.000 0.268 1275 Y C 0.434 176.419 175.900 0.141 0.000 1.177 1275 Y CA -0.023 58.138 58.100 0.102 0.000 1.265 1275 Y CB 0.241 38.749 38.460 0.080 0.000 1.103 1275 Y HN -0.131 nan 8.280 nan 0.000 0.522 1276 E N -1.397 118.995 120.200 0.320 0.000 3.303 1276 E HA -0.150 4.200 4.350 0.000 0.000 0.302 1276 E C -0.804 175.969 176.600 0.288 0.000 0.902 1276 E CA 0.184 56.812 56.400 0.380 0.000 1.042 1276 E CB -1.684 28.169 29.700 0.255 0.000 1.528 1276 E HN 0.023 nan 8.360 nan 0.000 0.424 1277 V N 1.365 121.427 119.914 0.248 0.000 2.356 1277 V HA 0.144 4.264 4.120 0.000 0.000 0.258 1277 V C 1.154 177.200 176.094 -0.079 0.000 1.065 1277 V CA 0.524 62.889 62.300 0.108 0.000 0.935 1277 V CB 1.103 33.004 31.823 0.130 0.000 1.061 1277 V HN 0.170 nan 8.190 nan 0.000 0.484 1278 R N 4.196 124.538 120.500 -0.263 0.000 2.146 1278 R HA 0.183 4.523 4.340 0.000 0.000 0.206 1278 R C 0.855 176.919 176.300 -0.394 0.000 1.049 1278 R CA 0.728 56.472 56.100 -0.594 0.000 1.029 1278 R CB 0.313 30.198 30.300 -0.692 0.000 0.949 1278 R HN 0.429 nan 8.270 nan 0.000 0.471 1279 R N 1.291 121.649 120.500 -0.237 0.000 2.235 1279 R HA 0.305 4.645 4.340 0.000 0.000 0.338 1279 R C -0.731 175.355 176.300 -0.356 0.000 1.087 1279 R CA -0.166 55.747 56.100 -0.312 0.000 0.948 1279 R CB 0.084 30.387 30.300 0.005 0.000 1.099 1279 R HN 0.225 nan 8.270 nan 0.000 0.483 1280 I N 4.590 124.816 120.570 -0.573 0.000 2.476 1280 I HA 0.282 4.452 4.170 0.000 0.000 0.281 1280 I C -0.756 175.103 176.117 -0.431 0.000 1.040 1280 I CA -0.821 60.313 61.300 -0.278 0.000 1.094 1280 I CB 0.997 38.954 38.000 -0.073 0.000 1.219 1280 I HN 0.363 nan 8.210 nan 0.000 0.450 1281 Y N 4.944 125.350 120.300 0.177 0.000 2.457 1281 Y HA 0.697 5.247 4.550 0.000 0.000 0.333 1281 Y C 0.048 176.061 175.900 0.187 0.000 1.119 1281 Y CA -1.071 57.110 58.100 0.135 0.000 1.143 1281 Y CB 1.863 40.385 38.460 0.104 0.000 1.230 1281 Y HN 0.100 nan 8.280 nan 0.000 0.469 1282 V N 1.413 121.483 119.914 0.259 0.000 2.569 1282 V HA 0.130 4.250 4.120 0.000 0.000 0.301 1282 V C -1.056 175.110 176.094 0.120 0.000 1.044 1282 V CA -1.110 61.289 62.300 0.165 0.000 0.874 1282 V CB 1.760 33.600 31.823 0.028 0.000 1.002 1282 V HN 0.766 nan 8.190 nan 0.000 0.424 1283 D N 3.631 124.095 120.400 0.107 0.000 2.382 1283 D HA 0.129 4.769 4.640 0.000 0.000 0.259 1283 D C 1.558 177.872 176.300 0.024 0.000 1.224 1283 D CA -0.061 53.974 54.000 0.058 0.000 0.894 1283 D CB 0.867 41.696 40.800 0.049 0.000 1.127 1283 D HN 0.611 nan 8.370 nan 0.000 0.487 1284 R N 2.802 123.312 120.500 0.017 0.000 2.092 1284 R HA -0.115 4.225 4.340 0.000 0.000 0.231 1284 R C 0.784 177.078 176.300 -0.010 0.000 1.119 1284 R CA 0.807 56.907 56.100 0.001 0.000 0.970 1284 R CB -0.332 29.971 30.300 0.005 0.000 0.864 1284 R HN 0.353 nan 8.270 nan 0.000 0.440 1285 D N 1.324 121.721 120.400 -0.006 0.000 2.133 1285 D HA -0.125 4.515 4.640 0.000 0.000 0.195 1285 D C 1.986 178.273 176.300 -0.022 0.000 0.997 1285 D CA 1.801 55.795 54.000 -0.010 0.000 0.840 1285 D CB -0.195 40.602 40.800 -0.006 0.000 0.947 1285 D HN 0.231 nan 8.370 nan 0.000 0.452 1286 S N 0.203 115.887 115.700 -0.026 0.000 2.348 1286 S HA -0.083 4.387 4.470 0.000 0.000 0.221 1286 S C 2.232 176.777 174.600 -0.092 0.000 1.033 1286 S CA 0.519 58.687 58.200 -0.055 0.000 1.010 1286 S CB -0.332 62.839 63.200 -0.049 0.000 0.891 1286 S HN 0.244 nan 8.310 nan 0.000 0.442 1287 L N 1.283 122.457 121.223 -0.081 0.000 2.013 1287 L HA -0.216 4.124 4.340 0.000 0.000 0.212 1287 L C 2.730 179.560 176.870 -0.066 0.000 1.073 1287 L CA 1.648 56.433 54.840 -0.092 0.000 0.753 1287 L CB -0.576 41.446 42.059 -0.061 0.000 0.890 1287 L HN 0.422 nan 8.230 nan 0.000 0.432 1288 E N 0.269 120.444 120.200 -0.041 0.000 2.012 1288 E HA -0.276 4.074 4.350 0.000 0.000 0.197 1288 E C 2.229 178.816 176.600 -0.022 0.000 1.007 1288 E CA 1.354 57.740 56.400 -0.024 0.000 0.816 1288 E CB -0.119 29.572 29.700 -0.015 0.000 0.762 1288 E HN 0.428 nan 8.360 nan 0.000 0.451 1289 A N 0.965 123.770 122.820 -0.025 0.000 1.986 1289 A HA -0.209 4.111 4.320 0.000 0.000 0.220 1289 A C 2.059 179.636 177.584 -0.012 0.000 1.171 1289 A CA 1.717 53.746 52.037 -0.014 0.000 0.640 1289 A CB -0.526 18.466 19.000 -0.014 0.000 0.811 1289 A HN 0.222 nan 8.150 nan 0.000 0.451 1290 R N -1.345 119.128 120.500 -0.045 0.000 2.317 1290 R HA 0.248 4.588 4.340 0.000 0.000 0.208 1290 R C 1.010 177.318 176.300 0.013 0.000 0.914 1290 R CA 0.423 56.505 56.100 -0.030 0.000 1.060 1290 R CB -0.116 30.059 30.300 -0.208 0.000 1.015 1290 R HN 0.644 nan 8.270 nan 0.000 0.498 1291 G N 1.749 110.549 108.800 0.000 0.000 2.314 1291 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 1291 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 1291 G C -0.224 174.682 174.900 0.011 0.000 1.059 1291 G CA 0.166 45.273 45.100 0.011 0.000 0.982 1291 G HN 0.179 nan 8.290 nan 0.000 0.505 1292 L N -0.749 120.467 121.223 -0.011 0.000 2.327 1292 L HA 0.934 5.274 4.340 0.000 0.000 0.258 1292 L C 0.588 177.445 176.870 -0.021 0.000 1.024 1292 L CA -0.626 54.206 54.840 -0.012 0.000 0.825 1292 L CB 2.485 44.528 42.059 -0.028 0.000 1.386 1292 L HN 0.414 nan 8.230 nan 0.000 0.417 1293 T N -3.728 110.815 114.554 -0.019 0.000 2.887 1293 T HA 0.204 4.554 4.350 0.000 0.000 0.292 1293 T C 0.293 174.977 174.700 -0.027 0.000 1.087 1293 T CA -0.647 61.442 62.100 -0.019 0.000 1.009 1293 T CB 1.792 70.654 68.868 -0.011 0.000 1.203 1293 T HN 0.650 nan 8.240 nan 0.000 0.518 1294 Q N -0.052 119.732 119.800 -0.026 0.000 2.308 1294 Q HA -0.189 4.151 4.340 0.000 0.000 0.209 1294 Q C 0.916 176.896 176.000 -0.032 0.000 0.985 1294 Q CA 2.154 57.937 55.803 -0.034 0.000 0.881 1294 Q CB -0.479 28.245 28.738 -0.024 0.000 0.917 1294 Q HN 0.768 nan 8.270 nan 0.000 0.443 1295 D N 0.166 120.554 120.400 -0.021 0.000 2.310 1295 D HA -0.123 4.517 4.640 0.000 0.000 0.212 1295 D C 0.807 177.094 176.300 -0.021 0.000 0.965 1295 D CA 1.063 55.052 54.000 -0.018 0.000 0.879 1295 D CB 0.066 40.860 40.800 -0.010 0.000 0.921 1295 D HN 0.352 nan 8.370 nan 0.000 0.510 1296 D N -0.302 120.084 120.400 -0.024 0.000 2.333 1296 D HA 0.025 4.665 4.640 0.000 0.000 0.208 1296 D C 0.719 176.997 176.300 -0.038 0.000 0.984 1296 D CA 0.242 54.231 54.000 -0.020 0.000 0.873 1296 D CB 0.676 41.474 40.800 -0.004 0.000 0.935 1296 D HN 0.255 nan 8.370 nan 0.000 0.521 1297 L N 1.064 122.251 121.223 -0.061 0.000 2.454 1297 L HA 0.265 4.605 4.340 0.000 0.000 0.256 1297 L C 0.785 177.605 176.870 -0.085 0.000 1.136 1297 L CA -0.973 53.807 54.840 -0.099 0.000 0.804 1297 L CB 1.007 42.985 42.059 -0.136 0.000 1.181 1297 L HN -0.224 nan 8.230 nan 0.000 0.469 1298 V N -1.777 118.073 119.914 -0.107 0.000 3.170 1298 V HA 0.402 4.522 4.120 0.000 0.000 0.309 1298 V C -0.189 175.870 176.094 -0.057 0.000 1.071 1298 V CA -0.783 61.476 62.300 -0.069 0.000 1.063 1298 V CB 1.058 32.844 31.823 -0.062 0.000 1.123 1298 V HN 0.787 nan 8.190 nan 0.000 0.464 1299 E N 1.328 121.516 120.200 -0.021 0.000 2.191 1299 E HA 0.620 4.970 4.350 0.000 0.000 0.274 1299 E C -1.074 175.540 176.600 0.024 0.000 0.948 1299 E CA -0.599 55.800 56.400 -0.002 0.000 0.802 1299 E CB 2.399 32.107 29.700 0.014 0.000 1.137 1299 E HN 0.633 nan 8.360 nan 0.000 0.397 1300 I N 2.476 123.068 120.570 0.037 0.000 2.555 1300 I HA 0.273 4.443 4.170 0.000 0.000 0.275 1300 I C -0.012 176.179 176.117 0.124 0.000 1.082 1300 I CA -0.620 60.726 61.300 0.077 0.000 1.167 1300 I CB 1.139 39.178 38.000 0.064 0.000 1.312 1300 I HN 0.512 nan 8.210 nan 0.000 0.493 1301 A N 5.651 128.553 122.820 0.137 0.000 2.466 1301 A HA 0.484 4.804 4.320 0.000 0.000 0.238 1301 A C -0.861 176.892 177.584 0.282 0.000 1.074 1301 A CA 0.507 52.654 52.037 0.182 0.000 0.774 1301 A CB 0.307 19.380 19.000 0.121 0.000 1.015 1301 A HN 0.628 nan 8.150 nan 0.000 0.498 1302 F N 0.774 120.811 119.950 0.146 0.000 2.604 1302 F HA 0.510 5.037 4.527 0.000 0.000 0.316 1302 F C -0.790 175.152 175.800 0.237 0.000 1.136 1302 F CA -0.464 57.632 58.000 0.160 0.000 0.989 1302 F CB 1.730 40.806 39.000 0.127 0.000 1.258 1302 F HN 0.732 nan 8.300 nan 0.000 0.451 1303 E N 3.713 123.543 120.200 -0.616 0.000 2.255 1303 E HA 0.219 4.569 4.350 0.000 0.000 0.256 1303 E C -1.645 174.550 176.600 -0.676 0.000 0.887 1303 E CA -0.904 55.242 56.400 -0.424 0.000 0.782 1303 E CB 1.641 31.211 29.700 -0.216 0.000 1.214 1303 E HN 0.442 nan 8.360 nan 0.000 0.417 1304 D N 4.641 124.815 120.400 -0.377 0.000 2.489 1304 D HA -0.027 4.613 4.640 0.000 0.000 0.237 1304 D C 0.722 176.963 176.300 -0.099 0.000 1.212 1304 D CA -0.183 53.724 54.000 -0.155 0.000 1.058 1304 D CB 0.554 41.485 40.800 0.219 0.000 1.098 1304 D HN 0.597 nan 8.370 nan 0.000 0.509 1305 M N 2.504 122.013 119.600 -0.152 0.000 2.426 1305 M HA -0.183 4.297 4.480 0.000 0.000 0.261 1305 M C 1.422 177.697 176.300 -0.042 0.000 1.068 1305 M CA 1.388 56.633 55.300 -0.093 0.000 1.066 1305 M CB -0.106 32.437 32.600 -0.095 0.000 1.399 1305 M HN 0.243 nan 8.290 nan 0.000 0.449 1306 E N -0.881 119.310 120.200 -0.015 0.000 2.358 1306 E HA -0.038 4.312 4.350 0.000 0.000 0.195 1306 E C 1.181 177.792 176.600 0.019 0.000 1.010 1306 E CA 1.437 57.843 56.400 0.010 0.000 0.856 1306 E CB -0.000 29.720 29.700 0.033 0.000 0.795 1306 E HN 0.608 nan 8.360 nan 0.000 0.504 1307 T N -3.481 111.087 114.554 0.023 0.000 3.262 1307 T HA 0.312 4.662 4.350 0.000 0.000 0.300 1307 T C 0.532 175.235 174.700 0.005 0.000 0.959 1307 T CA 0.415 62.532 62.100 0.028 0.000 0.936 1307 T CB 0.217 69.123 68.868 0.063 0.000 1.169 1307 T HN 0.060 nan 8.240 nan 0.000 0.532 1308 E N 2.034 122.222 120.200 -0.020 0.000 4.562 1308 E HA -0.245 4.105 4.350 0.000 0.000 0.293 1308 E C 0.037 176.589 176.600 -0.079 0.000 0.724 1308 E CA 2.026 58.397 56.400 -0.047 0.000 1.636 1308 E CB -1.969 27.706 29.700 -0.041 0.000 1.797 1308 E HN 0.967 nan 8.360 nan 0.000 0.420 1309 E N 1.719 121.878 120.200 -0.069 0.000 2.415 1309 E HA 0.173 4.523 4.350 0.000 0.000 0.263 1309 E C -0.416 176.011 176.600 -0.289 0.000 0.995 1309 E CA 0.481 56.763 56.400 -0.198 0.000 0.915 1309 E CB 0.529 30.163 29.700 -0.110 0.000 0.951 1309 E HN 0.315 nan 8.360 nan 0.000 0.449 1310 E N 2.771 122.724 120.200 -0.411 0.000 2.176 1310 E HA 0.316 4.666 4.350 0.000 0.000 0.267 1310 E C -1.284 175.038 176.600 -0.463 0.000 0.893 1310 E CA -0.666 55.556 56.400 -0.296 0.000 0.761 1310 E CB 1.105 30.711 29.700 -0.158 0.000 1.133 1310 E HN 0.385 nan 8.360 nan 0.000 0.409 1311 F N 1.435 121.442 119.950 0.096 0.000 2.436 1311 F HA 0.202 4.729 4.527 0.000 0.000 0.340 1311 F C 0.987 176.841 175.800 0.089 0.000 1.113 1311 F CA -0.649 57.417 58.000 0.110 0.000 1.022 1311 F CB 1.411 40.516 39.000 0.175 0.000 1.128 1311 F HN 0.430 nan 8.300 nan 0.000 0.466 1312 D N 0.622 121.134 120.400 0.188 0.000 2.224 1312 D HA -0.084 4.556 4.640 0.000 0.000 0.205 1312 D C 0.121 176.502 176.300 0.134 0.000 0.965 1312 D CA 1.449 55.523 54.000 0.125 0.000 0.852 1312 D CB 0.119 40.964 40.800 0.074 0.000 0.947 1312 D HN 0.260 nan 8.370 nan 0.000 0.494 1313 N N -0.377 118.420 118.700 0.162 0.000 2.648 1313 N HA 0.053 4.793 4.740 0.000 0.000 0.272 1313 N C -0.603 174.953 175.510 0.077 0.000 1.118 1313 N CA -0.385 52.727 53.050 0.103 0.000 0.973 1313 N CB 0.744 39.265 38.487 0.058 0.000 1.565 1313 N HN -0.027 nan 8.380 nan 0.000 0.542 1314 I N 0.306 120.896 120.570 0.033 0.000 3.861 1314 I HA 0.389 4.559 4.170 0.000 0.000 0.329 1314 I C -0.390 175.651 176.117 -0.126 0.000 1.321 1314 I CA -0.307 60.943 61.300 -0.082 0.000 1.126 1314 I CB 0.389 38.277 38.000 -0.186 0.000 1.018 1314 I HN 0.034 nan 8.210 nan 0.000 0.407 1315 V N 2.820 122.685 119.914 -0.081 0.000 2.397 1315 V HA 0.119 4.239 4.120 0.000 0.000 0.262 1315 V C 0.395 176.441 176.094 -0.079 0.000 1.047 1315 V CA 0.146 62.383 62.300 -0.104 0.000 1.003 1315 V CB 0.254 32.017 31.823 -0.100 0.000 1.037 1315 V HN 0.391 nan 8.190 nan 0.000 0.480 1316 E N 4.101 124.245 120.200 -0.093 0.000 2.109 1316 E HA 0.360 4.710 4.350 0.000 0.000 0.278 1316 E C -1.005 175.641 176.600 0.077 0.000 0.954 1316 E CA -0.560 55.838 56.400 -0.003 0.000 0.779 1316 E CB 1.781 31.493 29.700 0.020 0.000 1.093 1316 E HN 0.489 nan 8.360 nan 0.000 0.401 1317 V N 7.183 127.130 119.914 0.054 0.000 2.405 1317 V HA 0.179 4.299 4.120 0.000 0.000 0.264 1317 V C 0.512 176.654 176.094 0.079 0.000 1.048 1317 V CA -0.060 62.276 62.300 0.060 0.000 0.966 1317 V CB -0.095 31.741 31.823 0.022 0.000 1.015 1317 V HN 0.500 nan 8.190 nan 0.000 0.477 1318 I N 2.326 122.957 120.570 0.102 0.000 2.863 1318 I HA 0.731 4.901 4.170 0.000 0.000 0.311 1318 I C -0.164 175.972 176.117 0.032 0.000 1.026 1318 I CA -0.933 60.408 61.300 0.069 0.000 1.077 1318 I CB 2.028 40.067 38.000 0.065 0.000 1.262 1318 I HN 0.569 nan 8.210 nan 0.000 0.461 1319 D N 2.151 122.558 120.400 0.011 0.000 2.348 1319 D HA 0.101 4.741 4.640 0.000 0.000 0.249 1319 D C 1.036 177.331 176.300 -0.010 0.000 1.110 1319 D CA -0.096 53.905 54.000 0.002 0.000 0.967 1319 D CB 1.651 42.450 40.800 -0.001 0.000 1.139 1319 D HN 0.755 nan 8.370 nan 0.000 0.466 1320 S N 0.862 116.557 115.700 -0.009 0.000 2.372 1320 S HA -0.280 4.190 4.470 0.000 0.000 0.227 1320 S C 2.141 176.727 174.600 -0.025 0.000 1.044 1320 S CA 1.494 59.686 58.200 -0.014 0.000 1.050 1320 S CB -1.068 62.125 63.200 -0.011 0.000 0.901 1320 S HN 0.719 nan 8.310 nan 0.000 0.447 1321 A N 2.383 125.189 122.820 -0.024 0.000 1.940 1321 A HA -0.108 4.212 4.320 0.000 0.000 0.219 1321 A C 2.270 179.827 177.584 -0.044 0.000 1.176 1321 A CA 2.005 54.025 52.037 -0.029 0.000 0.631 1321 A CB -0.765 18.221 19.000 -0.023 0.000 0.814 1321 A HN 0.513 nan 8.150 nan 0.000 0.446 1322 R N -0.076 120.393 120.500 -0.051 0.000 2.075 1322 R HA -0.048 4.292 4.340 0.000 0.000 0.232 1322 R C 1.798 178.024 176.300 -0.122 0.000 1.126 1322 R CA 2.033 58.081 56.100 -0.086 0.000 0.963 1322 R CB -1.217 29.034 30.300 -0.081 0.000 0.858 1322 R HN 0.239 nan 8.270 nan 0.000 0.435 1323 V N 0.387 120.245 119.914 -0.094 0.000 2.287 1323 V HA -0.243 3.877 4.120 0.000 0.000 0.248 1323 V C 2.112 178.159 176.094 -0.078 0.000 1.053 1323 V CA 2.299 64.545 62.300 -0.091 0.000 1.027 1323 V CB -0.594 31.206 31.823 -0.040 0.000 0.646 1323 V HN 0.396 nan 8.190 nan 0.000 0.447 1324 S N -0.951 114.714 115.700 -0.058 0.000 2.423 1324 S HA -0.214 4.256 4.470 0.000 0.000 0.231 1324 S C 1.913 176.479 174.600 -0.057 0.000 1.014 1324 S CA 1.484 59.654 58.200 -0.049 0.000 0.965 1324 S CB -0.206 62.971 63.200 -0.038 0.000 0.785 1324 S HN 0.739 nan 8.310 nan 0.000 0.495 1325 E N 1.337 121.495 120.200 -0.070 0.000 2.028 1325 E HA -0.077 4.273 4.350 0.000 0.000 0.191 1325 E C 1.916 178.466 176.600 -0.083 0.000 0.988 1325 E CA 0.809 57.166 56.400 -0.071 0.000 0.799 1325 E CB -0.166 29.487 29.700 -0.077 0.000 0.755 1325 E HN 0.401 nan 8.360 nan 0.000 0.447 1326 L N 0.319 121.467 121.223 -0.126 0.000 2.079 1326 L HA -0.238 4.102 4.340 0.000 0.000 0.210 1326 L C 2.698 179.525 176.870 -0.071 0.000 1.081 1326 L CA 1.129 55.891 54.840 -0.131 0.000 0.752 1326 L CB -0.355 41.559 42.059 -0.243 0.000 0.896 1326 L HN 0.324 nan 8.230 nan 0.000 0.433 1327 M N -0.614 118.947 119.600 -0.064 0.000 2.067 1327 M HA -0.220 4.261 4.480 0.000 0.000 0.260 1327 M C 1.812 178.086 176.300 -0.044 0.000 1.069 1327 M CA 1.993 57.264 55.300 -0.048 0.000 1.117 1327 M CB -0.635 31.937 32.600 -0.046 0.000 1.334 1327 M HN 0.253 nan 8.290 nan 0.000 0.407 1328 N N -0.113 118.561 118.700 -0.044 0.000 2.443 1328 N HA -0.132 4.608 4.740 0.000 0.000 0.184 1328 N C 1.211 176.702 175.510 -0.032 0.000 1.037 1328 N CA 0.712 53.739 53.050 -0.038 0.000 0.896 1328 N CB 0.062 38.528 38.487 -0.036 0.000 0.959 1328 N HN 0.398 nan 8.380 nan 0.000 0.442 1329 E N -0.284 119.898 120.200 -0.031 0.000 2.400 1329 E HA 0.114 4.464 4.350 0.000 0.000 0.195 1329 E C -0.246 176.350 176.600 -0.007 0.000 1.012 1329 E CA 0.003 56.391 56.400 -0.020 0.000 0.875 1329 E CB 0.450 30.137 29.700 -0.021 0.000 0.859 1329 E HN 0.130 nan 8.360 nan 0.000 0.498 1330 S N 1.484 117.179 115.700 -0.009 0.000 2.548 1330 S HA 0.035 4.505 4.470 0.000 0.000 0.277 1330 S C 0.375 174.975 174.600 -0.001 0.000 1.315 1330 S CA -0.388 57.817 58.200 0.008 0.000 1.050 1330 S CB 0.892 64.088 63.200 -0.008 0.000 0.918 1330 S HN 0.145 nan 8.310 nan 0.000 0.497 1331 D N 1.093 121.517 120.400 0.039 0.000 2.327 1331 D HA 0.263 4.903 4.640 0.000 0.000 0.205 1331 D C 0.406 176.702 176.300 -0.006 0.000 0.989 1331 D CA 0.519 54.539 54.000 0.033 0.000 0.873 1331 D CB 0.373 41.218 40.800 0.074 0.000 0.955 1331 D HN 0.565 nan 8.370 nan 0.000 0.515 1332 A N 0.225 123.021 122.820 -0.040 0.000 2.547 1332 A HA 0.546 4.866 4.320 0.000 0.000 0.297 1332 A C -1.336 175.968 177.584 -0.467 0.000 1.056 1332 A CA -0.549 51.294 52.037 -0.324 0.000 0.688 1332 A CB 1.810 20.471 19.000 -0.566 0.000 1.282 1332 A HN -0.113 nan 8.150 nan 0.000 0.400 1333 V N 1.715 121.300 119.914 -0.548 0.000 2.531 1333 V HA 0.517 4.638 4.120 0.000 0.000 0.301 1333 V C -1.260 174.477 176.094 -0.594 0.000 1.034 1333 V CA -0.337 61.682 62.300 -0.469 0.000 0.865 1333 V CB 1.259 32.933 31.823 -0.248 0.000 0.995 1333 V HN 0.700 nan 8.190 nan 0.000 0.424 1334 F N 2.273 121.974 119.950 -0.415 0.000 2.405 1334 F HA 0.592 5.119 4.527 0.000 0.000 0.355 1334 F C 0.855 176.330 175.800 -0.541 0.000 1.121 1334 F CA -0.001 57.706 58.000 -0.489 0.000 1.112 1334 F CB 1.636 40.420 39.000 -0.361 0.000 1.126 1334 F HN 0.400 nan 8.300 nan 0.000 0.481 1335 S N 3.963 119.320 115.700 -0.571 0.000 2.503 1335 S HA 0.813 5.283 4.470 0.000 0.000 0.301 1335 S C -0.970 173.133 174.600 -0.828 0.000 1.087 1335 S CA -0.600 57.302 58.200 -0.497 0.000 1.042 1335 S CB 1.216 64.260 63.200 -0.259 0.000 1.043 1335 S HN 0.354 nan 8.310 nan 0.000 0.489 1336 F N 0.000 119.960 119.950 0.017 0.000 2.286 1336 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1336 F CA 0.000 58.017 58.000 0.028 0.000 1.383 1336 F CB 0.000 39.093 39.000 0.155 0.000 1.145 1336 F HN 0.000 nan 8.300 nan 0.000 0.574