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 1p3l_1_D DATA FIRST_RESID 1231 DATA SEQUENCE KESYAIYVYK VLKQVHPDTG ISSKAMSIMN SFVNDVFERI AGEASRLAHY DATA SEQUENCE NKRSTITSRE IQTAVRLLLP GELAKHAVSE GTKAVTKYTS AK 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 1231 K HA 0.000 nan 4.320 nan 0.000 0.191 1231 K C 0.000 176.568 176.600 -0.054 0.000 0.988 1231 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1231 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 1232 E N 1.583 121.738 120.200 -0.075 0.000 2.349 1232 E HA 0.374 4.724 4.350 -0.000 0.000 0.265 1232 E C -0.390 176.131 176.600 -0.132 0.000 1.064 1232 E CA -0.499 55.838 56.400 -0.105 0.000 0.886 1232 E CB 1.537 31.154 29.700 -0.138 0.000 1.036 1232 E HN 0.662 nan 8.360 nan 0.000 0.413 1233 S N 1.052 116.667 115.700 -0.142 0.000 2.596 1233 S HA 0.227 4.696 4.470 -0.000 0.000 0.270 1233 S C -0.722 173.819 174.600 -0.098 0.000 1.155 1233 S CA -0.729 57.399 58.200 -0.120 0.000 0.827 1233 S CB 0.374 63.568 63.200 -0.010 0.000 1.130 1233 S HN 0.553 nan 8.310 nan 0.000 0.467 1234 Y N 1.433 121.816 120.300 0.138 0.000 2.471 1234 Y HA 0.303 4.853 4.550 -0.000 0.000 0.286 1234 Y C 2.420 178.456 175.900 0.227 0.000 1.188 1234 Y CA 0.302 58.567 58.100 0.275 0.000 1.286 1234 Y CB -0.406 38.163 38.460 0.181 0.000 1.072 1234 Y HN 0.865 nan 8.280 nan 0.000 0.517 1235 A N 1.461 124.409 122.820 0.213 0.000 1.869 1235 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 1235 A C 2.199 179.836 177.584 0.088 0.000 1.203 1235 A CA 2.392 54.511 52.037 0.137 0.000 0.638 1235 A CB -1.155 17.881 19.000 0.060 0.000 0.831 1235 A HN 0.677 nan 8.150 nan 0.000 0.450 1236 I N -3.777 116.733 120.570 -0.099 0.000 2.454 1236 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 1236 I C 2.225 178.256 176.117 -0.142 0.000 1.156 1236 I CA 1.809 62.999 61.300 -0.183 0.000 1.433 1236 I CB -0.554 37.213 38.000 -0.389 0.000 1.082 1236 I HN 0.394 nan 8.210 nan 0.000 0.432 1237 Y N 1.060 121.454 120.300 0.156 0.000 2.286 1237 Y HA 0.006 4.556 4.550 -0.000 0.000 0.293 1237 Y C 2.697 178.681 175.900 0.139 0.000 1.124 1237 Y CA 0.916 59.105 58.100 0.148 0.000 1.178 1237 Y CB -0.583 37.982 38.460 0.175 0.000 1.010 1237 Y HN -0.061 nan 8.280 nan 0.000 0.536 1238 V N -0.786 119.307 119.914 0.299 0.000 2.427 1238 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 1238 V C 1.932 178.113 176.094 0.144 0.000 1.051 1238 V CA 1.800 64.224 62.300 0.207 0.000 1.048 1238 V CB -0.768 31.179 31.823 0.207 0.000 0.666 1238 V HN 0.407 nan 8.190 nan 0.000 0.456 1239 Y N 1.008 121.351 120.300 0.073 0.000 2.224 1239 Y HA -0.214 4.335 4.550 -0.000 0.000 0.289 1239 Y C 2.473 178.401 175.900 0.046 0.000 1.146 1239 Y CA 1.728 59.854 58.100 0.043 0.000 1.182 1239 Y CB -0.090 38.376 38.460 0.010 0.000 0.983 1239 Y HN 0.196 nan 8.280 nan 0.000 0.524 1240 K N -0.992 119.477 120.400 0.116 0.000 2.026 1240 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 1240 K C 1.966 178.572 176.600 0.010 0.000 1.048 1240 K CA 1.638 57.968 56.287 0.072 0.000 0.929 1240 K CB -0.453 32.119 32.500 0.119 0.000 0.713 1240 K HN 0.132 nan 8.250 nan 0.000 0.439 1241 V N 1.811 121.746 119.914 0.034 0.000 2.407 1241 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 1241 V C 2.186 178.256 176.094 -0.040 0.000 1.055 1241 V CA 1.322 63.629 62.300 0.012 0.000 1.049 1241 V CB -0.416 31.434 31.823 0.045 0.000 0.662 1241 V HN 0.262 nan 8.190 nan 0.000 0.455 1242 L N 0.388 121.556 121.223 -0.091 0.000 2.012 1242 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 1242 L C 2.409 179.193 176.870 -0.143 0.000 1.073 1242 L CA 2.032 56.793 54.840 -0.132 0.000 0.748 1242 L CB -0.823 41.073 42.059 -0.273 0.000 0.891 1242 L HN 0.127 nan 8.230 nan 0.000 0.431 1243 K N -0.139 120.130 120.400 -0.218 0.000 2.152 1243 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 1243 K C 2.113 178.674 176.600 -0.065 0.000 1.048 1243 K CA 1.531 57.738 56.287 -0.135 0.000 0.933 1243 K CB -0.447 31.987 32.500 -0.110 0.000 0.721 1243 K HN 0.615 nan 8.250 nan 0.000 0.447 1244 Q N 0.201 119.966 119.800 -0.058 0.000 2.119 1244 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 1244 Q C 2.042 177.990 176.000 -0.086 0.000 0.972 1244 Q CA 1.556 57.329 55.803 -0.050 0.000 0.847 1244 Q CB -0.013 28.704 28.738 -0.034 0.000 0.903 1244 Q HN 0.298 nan 8.270 nan 0.000 0.433 1245 V N -3.314 116.529 119.914 -0.118 0.000 2.878 1245 V HA 0.048 4.168 4.120 -0.000 0.000 0.250 1245 V C 0.497 176.328 176.094 -0.438 0.000 1.075 1245 V CA 0.754 62.897 62.300 -0.262 0.000 1.096 1245 V CB 0.134 31.803 31.823 -0.256 0.000 0.724 1245 V HN 0.253 nan 8.190 nan 0.000 0.467 1246 H N 0.185 119.221 119.070 -0.057 0.000 2.699 1246 H HA 0.338 4.893 4.556 -0.000 0.000 0.256 1246 H C -2.446 172.845 175.328 -0.062 0.000 1.376 1246 H CA -1.307 54.710 56.048 -0.052 0.000 1.549 1246 H CB 1.542 31.272 29.762 -0.053 0.000 1.686 1246 H HN 0.239 nan 8.280 nan 0.000 0.550 1247 P HA -0.135 nan 4.420 nan 0.000 0.218 1247 P C 0.601 177.916 177.300 0.025 0.000 1.146 1247 P CA 1.327 64.437 63.100 0.017 0.000 0.813 1247 P CB 0.468 32.176 31.700 0.012 0.000 0.778 1248 D N -1.942 118.482 120.400 0.040 0.000 2.463 1248 D HA 0.105 4.745 4.640 -0.000 0.000 0.224 1248 D C -0.025 176.283 176.300 0.014 0.000 1.174 1248 D CA 0.372 54.389 54.000 0.028 0.000 0.829 1248 D CB 0.055 40.870 40.800 0.025 0.000 0.993 1248 D HN 0.090 nan 8.370 nan 0.000 0.497 1249 T N -0.062 114.493 114.554 0.003 0.000 2.823 1249 T HA 0.608 4.958 4.350 -0.000 0.000 0.279 1249 T C 0.586 175.279 174.700 -0.012 0.000 0.998 1249 T CA -0.647 61.436 62.100 -0.028 0.000 0.994 1249 T CB 2.338 71.150 68.868 -0.092 0.000 0.960 1249 T HN 0.049 nan 8.240 nan 0.000 0.448 1250 G N 1.082 109.897 108.800 0.025 0.000 2.671 1250 G HA2 0.817 4.777 3.960 -0.000 0.000 0.275 1250 G HA3 0.817 4.777 3.960 -0.000 0.000 0.275 1250 G C -1.212 173.739 174.900 0.085 0.000 1.368 1250 G CA -0.648 44.515 45.100 0.105 0.000 1.044 1250 G HN 0.778 nan 8.290 nan 0.000 0.543 1251 I N 0.030 120.690 120.570 0.150 0.000 2.649 1251 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 1251 I C 0.213 176.387 176.117 0.095 0.000 1.222 1251 I CA -0.707 60.656 61.300 0.104 0.000 1.046 1251 I CB 1.965 40.036 38.000 0.119 0.000 1.272 1251 I HN 0.708 nan 8.210 nan 0.000 0.425 1252 S N 3.896 119.629 115.700 0.055 0.000 2.584 1252 S HA 0.097 4.567 4.470 -0.000 0.000 0.270 1252 S C 1.306 175.933 174.600 0.044 0.000 1.346 1252 S CA 0.139 58.363 58.200 0.040 0.000 1.018 1252 S CB 1.479 64.694 63.200 0.025 0.000 0.899 1252 S HN 0.820 nan 8.310 nan 0.000 0.542 1253 S N 1.835 117.554 115.700 0.031 0.000 2.399 1253 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 1253 S C 1.512 176.132 174.600 0.034 0.000 1.022 1253 S CA 0.854 59.072 58.200 0.030 0.000 0.983 1253 S CB -0.555 62.654 63.200 0.016 0.000 0.803 1253 S HN 0.784 nan 8.310 nan 0.000 0.480 1254 K N 1.590 122.007 120.400 0.028 0.000 2.057 1254 K HA 0.123 4.443 4.320 -0.000 0.000 0.206 1254 K C 2.599 179.219 176.600 0.034 0.000 1.050 1254 K CA 1.126 57.429 56.287 0.027 0.000 0.935 1254 K CB -0.537 31.975 32.500 0.019 0.000 0.715 1254 K HN 0.482 nan 8.250 nan 0.000 0.439 1255 A N 1.296 124.135 122.820 0.033 0.000 1.933 1255 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 1255 A C 2.118 179.735 177.584 0.055 0.000 1.175 1255 A CA 1.497 53.554 52.037 0.033 0.000 0.628 1255 A CB -0.399 18.616 19.000 0.026 0.000 0.814 1255 A HN 0.238 nan 8.150 nan 0.000 0.444 1256 M N -0.006 119.636 119.600 0.069 0.000 2.159 1256 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 1256 M C 2.234 178.591 176.300 0.095 0.000 1.063 1256 M CA 2.132 57.489 55.300 0.095 0.000 1.110 1256 M CB -0.663 31.995 32.600 0.098 0.000 1.374 1256 M HN 0.384 nan 8.290 nan 0.000 0.411 1257 S N -0.233 115.510 115.700 0.073 0.000 2.383 1257 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 1257 S C 1.930 176.581 174.600 0.085 0.000 1.026 1257 S CA 1.408 59.652 58.200 0.073 0.000 0.981 1257 S CB -0.486 62.745 63.200 0.052 0.000 0.818 1257 S HN 0.597 nan 8.310 nan 0.000 0.472 1258 I N 1.276 121.890 120.570 0.073 0.000 2.226 1258 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 1258 I C 2.470 178.658 176.117 0.119 0.000 1.100 1258 I CA 1.069 62.414 61.300 0.075 0.000 1.374 1258 I CB -0.299 37.722 38.000 0.037 0.000 1.057 1258 I HN 0.348 nan 8.210 nan 0.000 0.413 1259 M N 0.019 119.692 119.600 0.121 0.000 2.213 1259 M HA -0.202 4.278 4.480 -0.000 0.000 0.263 1259 M C 1.969 178.411 176.300 0.237 0.000 1.062 1259 M CA 1.602 57.015 55.300 0.188 0.000 1.105 1259 M CB -1.633 31.060 32.600 0.155 0.000 1.385 1259 M HN 0.257 nan 8.290 nan 0.000 0.417 1260 N N 0.190 119.006 118.700 0.194 0.000 2.216 1260 N HA -0.058 4.681 4.740 -0.000 0.000 0.183 1260 N C 1.629 177.252 175.510 0.189 0.000 1.017 1260 N CA 1.400 54.580 53.050 0.216 0.000 0.861 1260 N CB 0.065 38.663 38.487 0.186 0.000 0.986 1260 N HN 0.136 nan 8.380 nan 0.000 0.428 1261 S N -0.373 115.425 115.700 0.163 0.000 2.368 1261 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 1261 S C 1.536 176.243 174.600 0.177 0.000 1.030 1261 S CA 0.796 59.082 58.200 0.143 0.000 0.999 1261 S CB -0.484 62.790 63.200 0.123 0.000 0.844 1261 S HN 0.478 nan 8.310 nan 0.000 0.459 1262 F N 2.565 122.539 119.950 0.039 0.000 2.102 1262 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 1262 F C 2.092 177.893 175.800 0.002 0.000 1.105 1262 F CA 1.136 59.148 58.000 0.021 0.000 1.239 1262 F CB -0.749 38.260 39.000 0.014 0.000 0.991 1262 F HN -0.024 nan 8.300 nan 0.000 0.474 1263 V N 1.051 120.855 119.914 -0.183 0.000 2.343 1263 V HA -0.307 3.812 4.120 -0.000 0.000 0.247 1263 V C 2.284 178.228 176.094 -0.250 0.000 1.051 1263 V CA 2.105 64.151 62.300 -0.425 0.000 1.036 1263 V CB -0.895 30.596 31.823 -0.554 0.000 0.654 1263 V HN 0.381 nan 8.190 nan 0.000 0.451 1264 N N 0.179 118.853 118.700 -0.043 0.000 2.188 1264 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 1264 N C 1.696 177.248 175.510 0.071 0.000 1.018 1264 N CA 1.689 54.778 53.050 0.064 0.000 0.858 1264 N CB -0.365 38.184 38.487 0.104 0.000 0.989 1264 N HN 0.554 nan 8.380 nan 0.000 0.426 1265 D N 0.646 121.058 120.400 0.020 0.000 2.097 1265 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 1265 D C 1.936 178.220 176.300 -0.027 0.000 0.984 1265 D CA 0.601 54.616 54.000 0.024 0.000 0.826 1265 D CB -0.040 40.791 40.800 0.052 0.000 0.973 1265 D HN -0.079 nan 8.370 nan 0.000 0.460 1266 V N 0.397 120.211 119.914 -0.165 0.000 2.343 1266 V HA -0.174 3.945 4.120 -0.000 0.000 0.247 1266 V C 2.259 178.290 176.094 -0.104 0.000 1.051 1266 V CA 1.673 63.852 62.300 -0.203 0.000 1.036 1266 V CB -0.770 30.784 31.823 -0.449 0.000 0.654 1266 V HN 0.240 nan 8.190 nan 0.000 0.451 1267 F N 1.414 121.246 119.950 -0.197 0.000 2.065 1267 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 1267 F C 2.432 178.185 175.800 -0.079 0.000 1.112 1267 F CA 2.418 60.340 58.000 -0.129 0.000 1.212 1267 F CB -0.220 38.724 39.000 -0.092 0.000 0.975 1267 F HN 0.196 nan 8.300 nan 0.000 0.476 1268 E N -0.065 120.274 120.200 0.232 0.000 2.085 1268 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 1268 E C 2.319 178.902 176.600 -0.028 0.000 0.994 1268 E CA 1.473 57.948 56.400 0.124 0.000 0.801 1268 E CB -0.211 29.579 29.700 0.150 0.000 0.743 1268 E HN 0.457 nan 8.360 nan 0.000 0.453 1269 R N 0.348 120.827 120.500 -0.034 0.000 2.073 1269 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 1269 R C 2.458 178.696 176.300 -0.103 0.000 1.134 1269 R CA 1.145 57.213 56.100 -0.052 0.000 0.952 1269 R CB -0.365 29.913 30.300 -0.036 0.000 0.850 1269 R HN 0.200 nan 8.270 nan 0.000 0.433 1270 I N 0.682 121.159 120.570 -0.154 0.000 2.226 1270 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 1270 I C 2.611 178.588 176.117 -0.232 0.000 1.100 1270 I CA 1.307 62.495 61.300 -0.187 0.000 1.374 1270 I CB -0.361 37.507 38.000 -0.220 0.000 1.057 1270 I HN 0.201 nan 8.210 nan 0.000 0.413 1271 A N 0.751 123.371 122.820 -0.332 0.000 1.933 1271 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 1271 A C 2.424 179.898 177.584 -0.184 0.000 1.175 1271 A CA 1.795 53.635 52.037 -0.328 0.000 0.628 1271 A CB -1.376 17.342 19.000 -0.470 0.000 0.814 1271 A HN 0.461 nan 8.150 nan 0.000 0.444 1272 G N -0.411 108.311 108.800 -0.129 0.000 2.433 1272 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 1272 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 1272 G C 1.404 176.244 174.900 -0.099 0.000 1.186 1272 G CA 0.944 45.995 45.100 -0.081 0.000 0.779 1272 G HN 0.473 nan 8.290 nan 0.000 0.543 1273 E N 0.889 121.028 120.200 -0.100 0.000 2.085 1273 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 1273 E C 2.933 179.449 176.600 -0.140 0.000 0.994 1273 E CA 1.133 57.473 56.400 -0.100 0.000 0.801 1273 E CB -0.478 29.175 29.700 -0.077 0.000 0.743 1273 E HN 0.375 nan 8.360 nan 0.000 0.453 1274 A N 0.895 123.624 122.820 -0.151 0.000 1.873 1274 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 1274 A C 2.435 179.901 177.584 -0.197 0.000 1.186 1274 A CA 1.874 53.813 52.037 -0.164 0.000 0.616 1274 A CB -0.696 18.202 19.000 -0.170 0.000 0.823 1274 A HN 0.248 nan 8.150 nan 0.000 0.442 1275 S N -0.582 115.007 115.700 -0.185 0.000 2.359 1275 S HA -0.237 4.233 4.470 -0.000 0.000 0.223 1275 S C 2.221 176.677 174.600 -0.240 0.000 1.039 1275 S CA 1.862 59.946 58.200 -0.193 0.000 1.042 1275 S CB -0.312 62.834 63.200 -0.091 0.000 0.915 1275 S HN 0.619 nan 8.310 nan 0.000 0.439 1276 R N -0.059 120.287 120.500 -0.257 0.000 2.081 1276 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 1276 R C 2.293 178.073 176.300 -0.867 0.000 1.131 1276 R CA 1.336 57.109 56.100 -0.545 0.000 0.960 1276 R CB -0.583 29.389 30.300 -0.546 0.000 0.856 1276 R HN 0.325 nan 8.270 nan 0.000 0.436 1277 L N 0.854 121.777 121.223 -0.501 0.000 2.013 1277 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 1277 L C 2.244 178.981 176.870 -0.222 0.000 1.073 1277 L CA 2.113 56.773 54.840 -0.298 0.000 0.753 1277 L CB -0.853 41.114 42.059 -0.153 0.000 0.890 1277 L HN 0.188 nan 8.230 nan 0.000 0.432 1278 A N -1.623 121.045 122.820 -0.254 0.000 1.858 1278 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 1278 A C 2.221 179.688 177.584 -0.196 0.000 1.190 1278 A CA 1.787 53.685 52.037 -0.232 0.000 0.617 1278 A CB -0.945 17.863 19.000 -0.320 0.000 0.827 1278 A HN 0.643 nan 8.150 nan 0.000 0.443 1279 H N -1.438 117.549 119.070 -0.139 0.000 2.352 1279 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 1279 H C 1.982 177.350 175.328 0.066 0.000 1.097 1279 H CA 1.766 57.780 56.048 -0.056 0.000 1.311 1279 H CB -0.642 29.076 29.762 -0.073 0.000 1.377 1279 H HN 0.786 nan 8.280 nan 0.000 0.504 1280 Y N 0.597 120.961 120.300 0.106 0.000 2.315 1280 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 1280 Y C 1.709 177.629 175.900 0.032 0.000 1.154 1280 Y CA 0.259 58.392 58.100 0.055 0.000 1.229 1280 Y CB 0.099 38.578 38.460 0.031 0.000 0.980 1280 Y HN 0.183 nan 8.280 nan 0.000 0.540 1281 N N 0.343 119.137 118.700 0.156 0.000 2.251 1281 N HA 0.028 4.768 4.740 -0.000 0.000 0.217 1281 N C -0.358 175.185 175.510 0.055 0.000 1.124 1281 N CA 0.201 53.301 53.050 0.084 0.000 0.843 1281 N CB 0.271 38.785 38.487 0.045 0.000 1.024 1281 N HN 0.235 nan 8.380 nan 0.000 0.501 1282 K N 0.812 121.258 120.400 0.077 0.000 3.148 1282 K HA -0.184 4.136 4.320 -0.000 0.000 0.267 1282 K C -0.634 175.981 176.600 0.025 0.000 0.996 1282 K CA 0.650 56.975 56.287 0.064 0.000 0.737 1282 K CB -0.640 31.893 32.500 0.055 0.000 1.308 1282 K HN 0.102 nan 8.250 nan 0.000 0.470 1283 R N -0.026 120.467 120.500 -0.012 0.000 2.514 1283 R HA 0.213 4.552 4.340 -0.000 0.000 0.301 1283 R C 1.102 177.353 176.300 -0.082 0.000 0.962 1283 R CA -0.468 55.606 56.100 -0.043 0.000 0.882 1283 R CB 1.534 31.798 30.300 -0.061 0.000 1.143 1283 R HN 0.245 nan 8.270 nan 0.000 0.452 1284 S N -0.876 114.790 115.700 -0.057 0.000 2.556 1284 S HA 0.100 4.569 4.470 -0.000 0.000 0.216 1284 S C 0.334 174.887 174.600 -0.078 0.000 0.970 1284 S CA -0.173 57.990 58.200 -0.063 0.000 0.912 1284 S CB 0.318 63.507 63.200 -0.018 0.000 0.790 1284 S HN 0.459 nan 8.310 nan 0.000 0.504 1285 T N 2.470 116.977 114.554 -0.079 0.000 2.829 1285 T HA 0.580 4.930 4.350 -0.000 0.000 0.280 1285 T C -0.494 174.151 174.700 -0.093 0.000 0.999 1285 T CA -0.530 61.526 62.100 -0.072 0.000 0.983 1285 T CB 1.560 70.400 68.868 -0.046 0.000 0.968 1285 T HN 0.189 nan 8.240 nan 0.000 0.446 1286 I N 3.755 124.269 120.570 -0.093 0.000 2.304 1286 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 1286 I C 1.017 177.086 176.117 -0.079 0.000 1.018 1286 I CA -0.425 60.813 61.300 -0.104 0.000 1.260 1286 I CB 1.153 39.082 38.000 -0.118 0.000 1.390 1286 I HN 0.765 nan 8.210 nan 0.000 0.475 1287 T N 0.647 115.157 114.554 -0.073 0.000 2.919 1287 T HA 0.211 4.561 4.350 -0.000 0.000 0.282 1287 T C 1.206 175.868 174.700 -0.063 0.000 1.020 1287 T CA -0.140 61.926 62.100 -0.057 0.000 0.994 1287 T CB 1.542 70.385 68.868 -0.041 0.000 1.180 1287 T HN 0.549 nan 8.240 nan 0.000 0.566 1288 S N -0.245 115.424 115.700 -0.052 0.000 2.440 1288 S HA -0.183 4.287 4.470 -0.000 0.000 0.238 1288 S C 2.013 176.583 174.600 -0.049 0.000 1.010 1288 S CA 0.991 59.158 58.200 -0.054 0.000 0.972 1288 S CB -0.714 62.463 63.200 -0.040 0.000 0.774 1288 S HN 0.775 nan 8.310 nan 0.000 0.501 1289 R N 1.298 121.773 120.500 -0.042 0.000 2.075 1289 R HA -0.063 4.276 4.340 -0.000 0.000 0.232 1289 R C 2.074 178.344 176.300 -0.049 0.000 1.126 1289 R CA 1.604 57.682 56.100 -0.038 0.000 0.963 1289 R CB -0.125 30.157 30.300 -0.029 0.000 0.858 1289 R HN 0.461 nan 8.270 nan 0.000 0.435 1290 E N 0.805 120.966 120.200 -0.064 0.000 2.072 1290 E HA -0.163 4.186 4.350 -0.000 0.000 0.190 1290 E C 2.060 178.608 176.600 -0.086 0.000 0.982 1290 E CA 0.757 57.110 56.400 -0.078 0.000 0.803 1290 E CB -0.309 29.330 29.700 -0.102 0.000 0.755 1290 E HN 0.370 nan 8.360 nan 0.000 0.453 1291 I N 1.444 121.958 120.570 -0.094 0.000 2.264 1291 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 1291 I C 2.618 178.684 176.117 -0.084 0.000 1.111 1291 I CA 1.402 62.639 61.300 -0.106 0.000 1.382 1291 I CB -0.884 37.050 38.000 -0.110 0.000 1.060 1291 I HN 0.229 nan 8.210 nan 0.000 0.418 1292 Q N 0.527 120.289 119.800 -0.064 0.000 2.079 1292 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 1292 Q C 2.132 178.106 176.000 -0.044 0.000 0.974 1292 Q CA 2.163 57.937 55.803 -0.048 0.000 0.840 1292 Q CB 0.097 28.814 28.738 -0.036 0.000 0.898 1292 Q HN 0.418 nan 8.270 nan 0.000 0.430 1293 T N 0.580 115.108 114.554 -0.043 0.000 2.777 1293 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 1293 T C 1.783 176.459 174.700 -0.040 0.000 1.040 1293 T CA 1.094 63.173 62.100 -0.034 0.000 1.141 1293 T CB -0.354 68.497 68.868 -0.029 0.000 0.868 1293 T HN 0.456 nan 8.240 nan 0.000 0.444 1294 A N 0.999 123.784 122.820 -0.059 0.000 1.940 1294 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 1294 A C 2.547 180.096 177.584 -0.059 0.000 1.176 1294 A CA 1.345 53.342 52.037 -0.067 0.000 0.631 1294 A CB -1.010 17.930 19.000 -0.099 0.000 0.814 1294 A HN 0.367 nan 8.150 nan 0.000 0.446 1295 V N -0.265 119.613 119.914 -0.060 0.000 2.515 1295 V HA -0.213 3.906 4.120 -0.000 0.000 0.250 1295 V C 2.588 178.661 176.094 -0.035 0.000 1.058 1295 V CA 2.069 64.338 62.300 -0.051 0.000 1.064 1295 V CB -0.745 31.048 31.823 -0.050 0.000 0.675 1295 V HN 0.522 nan 8.190 nan 0.000 0.461 1296 R N -0.650 119.831 120.500 -0.031 0.000 2.119 1296 R HA 0.044 4.384 4.340 -0.000 0.000 0.222 1296 R C 2.203 178.493 176.300 -0.017 0.000 1.088 1296 R CA 0.956 57.041 56.100 -0.024 0.000 0.984 1296 R CB -0.191 30.096 30.300 -0.021 0.000 0.884 1296 R HN 0.413 nan 8.270 nan 0.000 0.447 1297 L N 0.059 121.272 121.223 -0.017 0.000 2.131 1297 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 1297 L C 2.213 179.078 176.870 -0.008 0.000 1.087 1297 L CA 0.648 55.483 54.840 -0.008 0.000 0.767 1297 L CB -0.165 41.892 42.059 -0.004 0.000 0.917 1297 L HN 0.158 nan 8.230 nan 0.000 0.441 1298 L N -0.679 120.534 121.223 -0.017 0.000 2.162 1298 L HA 0.094 4.433 4.340 -0.000 0.000 0.205 1298 L C 0.795 177.662 176.870 -0.005 0.000 1.086 1298 L CA 1.031 55.863 54.840 -0.014 0.000 0.778 1298 L CB 0.196 42.237 42.059 -0.028 0.000 0.928 1298 L HN -0.048 nan 8.230 nan 0.000 0.446 1299 L N 0.542 121.760 121.223 -0.008 0.000 2.357 1299 L HA 0.385 4.725 4.340 -0.000 0.000 0.273 1299 L C -1.983 174.886 176.870 -0.000 0.000 1.080 1299 L CA -2.058 52.783 54.840 0.002 0.000 0.803 1299 L CB 0.095 42.155 42.059 0.001 0.000 1.174 1299 L HN -0.069 nan 8.230 nan 0.000 0.443 1300 P HA 0.080 nan 4.420 nan 0.000 0.271 1300 P C 0.796 178.087 177.300 -0.014 0.000 1.218 1300 P CA 0.020 63.120 63.100 0.000 0.000 0.780 1300 P CB 1.007 32.713 31.700 0.009 0.000 0.901 1301 G N 2.457 111.245 108.800 -0.021 0.000 3.051 1301 G HA2 -0.409 3.550 3.960 -0.000 0.000 0.266 1301 G HA3 -0.409 3.550 3.960 -0.000 0.000 0.266 1301 G C 1.454 176.311 174.900 -0.071 0.000 1.060 1301 G CA 1.429 46.505 45.100 -0.040 0.000 0.757 1301 G HN 0.522 nan 8.290 nan 0.000 0.926 1302 E N 0.392 120.546 120.200 -0.076 0.000 2.160 1302 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 1302 E C 2.713 179.218 176.600 -0.158 0.000 0.991 1302 E CA 0.776 57.089 56.400 -0.145 0.000 0.810 1302 E CB -0.366 29.286 29.700 -0.079 0.000 0.742 1302 E HN 0.550 nan 8.360 nan 0.000 0.466 1303 L N -0.775 120.422 121.223 -0.043 0.000 2.109 1303 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 1303 L C 2.336 179.198 176.870 -0.013 0.000 1.086 1303 L CA 0.853 55.701 54.840 0.013 0.000 0.760 1303 L CB -0.464 41.620 42.059 0.043 0.000 0.910 1303 L HN 0.172 nan 8.230 nan 0.000 0.437 1304 A N 0.381 123.177 122.820 -0.039 0.000 1.858 1304 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 1304 A C 2.299 179.849 177.584 -0.057 0.000 1.190 1304 A CA 1.721 53.735 52.037 -0.038 0.000 0.617 1304 A CB -0.393 18.584 19.000 -0.038 0.000 0.827 1304 A HN 0.266 nan 8.150 nan 0.000 0.443 1305 K N -1.091 119.237 120.400 -0.119 0.000 2.034 1305 K HA -0.244 4.075 4.320 -0.000 0.000 0.214 1305 K C 1.923 178.467 176.600 -0.094 0.000 1.051 1305 K CA 2.180 58.377 56.287 -0.150 0.000 0.931 1305 K CB -0.436 31.909 32.500 -0.259 0.000 0.715 1305 K HN 0.781 nan 8.250 nan 0.000 0.446 1306 H N -0.614 118.455 119.070 -0.001 0.000 2.428 1306 H HA 0.017 4.573 4.556 -0.000 0.000 0.296 1306 H C 2.088 177.413 175.328 -0.004 0.000 1.062 1306 H CA 0.556 56.603 56.048 -0.001 0.000 1.350 1306 H CB 0.094 29.857 29.762 0.002 0.000 1.403 1306 H HN 0.280 nan 8.280 nan 0.000 0.533 1307 A N 0.679 123.556 122.820 0.095 0.000 1.877 1307 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 1307 A C 2.531 180.129 177.584 0.023 0.000 1.186 1307 A CA 1.542 53.606 52.037 0.045 0.000 0.620 1307 A CB -0.865 18.145 19.000 0.017 0.000 0.822 1307 A HN 0.222 nan 8.150 nan 0.000 0.443 1308 V N 0.021 119.942 119.914 0.012 0.000 2.332 1308 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 1308 V C 2.811 178.914 176.094 0.014 0.000 1.055 1308 V CA 2.366 64.667 62.300 0.002 0.000 1.038 1308 V CB -0.757 31.060 31.823 -0.009 0.000 0.651 1308 V HN 0.575 nan 8.190 nan 0.000 0.450 1309 S N -0.685 115.037 115.700 0.036 0.000 2.368 1309 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 1309 S C 1.938 176.557 174.600 0.032 0.000 1.030 1309 S CA 1.257 59.483 58.200 0.042 0.000 0.999 1309 S CB -0.266 62.979 63.200 0.076 0.000 0.844 1309 S HN 0.633 nan 8.310 nan 0.000 0.459 1310 E N 0.773 120.994 120.200 0.034 0.000 2.106 1310 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 1310 E C 2.321 178.925 176.600 0.007 0.000 0.984 1310 E CA 1.032 57.443 56.400 0.019 0.000 0.806 1310 E CB -0.497 29.214 29.700 0.018 0.000 0.750 1310 E HN 0.558 nan 8.360 nan 0.000 0.458 1311 G N 1.058 109.859 108.800 0.001 0.000 2.414 1311 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 1311 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 1311 G C 1.695 176.592 174.900 -0.005 0.000 1.188 1311 G CA 1.351 46.444 45.100 -0.013 0.000 0.783 1311 G HN 0.193 nan 8.290 nan 0.000 0.537 1312 T N 0.597 115.152 114.554 0.001 0.000 2.665 1312 T HA -0.157 4.192 4.350 -0.000 0.000 0.268 1312 T C 2.214 176.924 174.700 0.017 0.000 1.035 1312 T CA 1.676 63.781 62.100 0.007 0.000 1.151 1312 T CB -0.198 68.676 68.868 0.009 0.000 0.862 1312 T HN 0.415 nan 8.240 nan 0.000 0.438 1313 K N 1.071 121.482 120.400 0.018 0.000 2.097 1313 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 1313 K C 2.462 179.081 176.600 0.031 0.000 1.049 1313 K CA 1.245 57.545 56.287 0.023 0.000 0.933 1313 K CB -0.296 32.215 32.500 0.019 0.000 0.717 1313 K HN 0.304 nan 8.250 nan 0.000 0.442 1314 A N 0.569 123.405 122.820 0.026 0.000 1.968 1314 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 1314 A C 2.154 179.778 177.584 0.068 0.000 1.169 1314 A CA 1.225 53.284 52.037 0.037 0.000 0.638 1314 A CB -0.301 18.703 19.000 0.008 0.000 0.812 1314 A HN 0.174 nan 8.150 nan 0.000 0.446 1315 V N -0.568 119.376 119.914 0.049 0.000 2.407 1315 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 1315 V C 2.703 178.866 176.094 0.114 0.000 1.041 1315 V CA 2.312 64.661 62.300 0.082 0.000 1.040 1315 V CB -1.055 30.789 31.823 0.035 0.000 0.671 1315 V HN 0.568 nan 8.190 nan 0.000 0.455 1316 T N -0.248 114.347 114.554 0.068 0.000 2.708 1316 T HA -0.256 4.094 4.350 -0.000 0.000 0.266 1316 T C 1.949 176.684 174.700 0.058 0.000 1.037 1316 T CA 1.982 64.114 62.100 0.054 0.000 1.146 1316 T CB -0.169 68.719 68.868 0.033 0.000 0.865 1316 T HN 0.440 nan 8.240 nan 0.000 0.435 1317 K N -0.140 120.299 120.400 0.066 0.000 2.002 1317 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 1317 K C 2.232 178.878 176.600 0.077 0.000 1.048 1317 K CA 1.303 57.625 56.287 0.059 0.000 0.930 1317 K CB -0.391 32.146 32.500 0.060 0.000 0.714 1317 K HN 0.374 nan 8.250 nan 0.000 0.438 1318 Y N 1.737 122.037 120.300 -0.000 0.000 2.193 1318 Y HA -0.244 4.306 4.550 -0.000 0.000 0.285 1318 Y C 2.056 177.956 175.900 -0.000 0.000 1.166 1318 Y CA 2.289 60.389 58.100 0.000 0.000 1.181 1318 Y CB -0.540 37.920 38.460 -0.001 0.000 0.976 1318 Y HN 0.078 nan 8.280 nan 0.000 0.520 1319 T N -0.691 113.887 114.554 0.038 0.000 2.962 1319 T HA -0.129 4.221 4.350 -0.000 0.000 0.270 1319 T C 1.702 176.346 174.700 -0.093 0.000 1.088 1319 T CA 1.414 63.489 62.100 -0.041 0.000 1.127 1319 T CB -0.418 68.482 68.868 0.054 0.000 0.883 1319 T HN 0.544 nan 8.240 nan 0.000 0.493 1320 S N 0.326 115.983 115.700 -0.071 0.000 2.597 1320 S HA 0.510 4.980 4.470 -0.000 0.000 0.224 1320 S C 0.849 175.397 174.600 -0.086 0.000 0.955 1320 S CA -0.334 57.829 58.200 -0.062 0.000 0.933 1320 S CB 0.201 63.383 63.200 -0.028 0.000 0.788 1320 S HN 0.326 nan 8.310 nan 0.000 0.488 1321 A N 1.306 124.036 122.820 -0.151 0.000 3.158 1321 A HA 0.762 5.082 4.320 -0.000 0.000 0.319 1321 A C -0.016 177.463 177.584 -0.176 0.000 1.204 1321 A CA -0.597 51.351 52.037 -0.147 0.000 0.992 1321 A CB -0.230 18.687 19.000 -0.139 0.000 1.110 1321 A HN 0.496 nan 8.150 nan 0.000 0.519 1322 K N 0.000 120.325 120.400 -0.126 0.000 2.780 1322 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1322 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 1322 K CB 0.000 32.415 32.500 -0.142 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543