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 1p3m_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 0.000 176.569 176.600 -0.052 0.000 0.988 1231 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1231 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 1232 E N 1.472 121.625 120.200 -0.077 0.000 2.409 1232 E HA 0.291 4.641 4.350 -0.000 0.000 0.257 1232 E C -0.213 176.308 176.600 -0.132 0.000 1.150 1232 E CA -0.258 56.078 56.400 -0.106 0.000 0.942 1232 E CB 1.060 30.666 29.700 -0.157 0.000 0.979 1232 E HN 0.614 nan 8.360 nan 0.000 0.447 1233 S N 0.138 115.749 115.700 -0.148 0.000 2.543 1233 S HA 0.170 4.640 4.470 -0.000 0.000 0.274 1233 S C -0.932 173.608 174.600 -0.101 0.000 1.149 1233 S CA -0.730 57.395 58.200 -0.126 0.000 0.866 1233 S CB 0.287 63.479 63.200 -0.014 0.000 1.111 1233 S HN 0.532 nan 8.310 nan 0.000 0.457 1234 Y N 2.487 122.847 120.300 0.099 0.000 2.519 1234 Y HA 0.225 4.775 4.550 -0.000 0.000 0.311 1234 Y C 2.308 178.373 175.900 0.274 0.000 1.207 1234 Y CA 0.453 58.672 58.100 0.199 0.000 1.289 1234 Y CB -0.531 37.986 38.460 0.095 0.000 1.059 1234 Y HN 0.845 nan 8.280 nan 0.000 0.507 1235 A N 1.428 124.409 122.820 0.270 0.000 1.869 1235 A HA -0.271 4.048 4.320 -0.000 0.000 0.218 1235 A C 2.233 179.913 177.584 0.161 0.000 1.203 1235 A CA 2.283 54.431 52.037 0.185 0.000 0.638 1235 A CB -1.104 17.948 19.000 0.086 0.000 0.831 1235 A HN 0.683 nan 8.150 nan 0.000 0.450 1236 I N -3.513 117.075 120.570 0.030 0.000 2.335 1236 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 1236 I C 2.225 178.275 176.117 -0.111 0.000 1.129 1236 I CA 1.897 63.139 61.300 -0.097 0.000 1.402 1236 I CB -0.561 37.246 38.000 -0.322 0.000 1.069 1236 I HN 0.372 nan 8.210 nan 0.000 0.424 1237 Y N 1.082 121.472 120.300 0.150 0.000 2.286 1237 Y HA -0.011 4.538 4.550 -0.000 0.000 0.293 1237 Y C 2.698 178.678 175.900 0.133 0.000 1.124 1237 Y CA 1.087 59.269 58.100 0.137 0.000 1.178 1237 Y CB -0.881 37.675 38.460 0.161 0.000 1.010 1237 Y HN -0.051 nan 8.280 nan 0.000 0.536 1238 V N -0.622 119.479 119.914 0.312 0.000 2.261 1238 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 1238 V C 2.059 178.267 176.094 0.191 0.000 1.047 1238 V CA 2.008 64.446 62.300 0.229 0.000 1.015 1238 V CB -0.815 31.145 31.823 0.228 0.000 0.642 1238 V HN 0.421 nan 8.190 nan 0.000 0.446 1239 Y N 1.123 121.468 120.300 0.074 0.000 2.193 1239 Y HA -0.260 4.290 4.550 -0.000 0.000 0.285 1239 Y C 2.420 178.341 175.900 0.034 0.000 1.166 1239 Y CA 1.741 59.865 58.100 0.041 0.000 1.181 1239 Y CB -0.254 38.213 38.460 0.012 0.000 0.976 1239 Y HN 0.234 nan 8.280 nan 0.000 0.520 1240 K N -0.961 119.418 120.400 -0.035 0.000 1.984 1240 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 1240 K C 2.024 178.576 176.600 -0.080 0.000 1.046 1240 K CA 1.707 57.938 56.287 -0.094 0.000 0.934 1240 K CB -0.616 31.885 32.500 0.001 0.000 0.717 1240 K HN 0.122 nan 8.250 nan 0.000 0.438 1241 V N 2.151 122.068 119.914 0.005 0.000 2.392 1241 V HA -0.252 3.867 4.120 -0.000 0.000 0.249 1241 V C 2.255 178.329 176.094 -0.032 0.000 1.059 1241 V CA 1.457 63.760 62.300 0.006 0.000 1.051 1241 V CB -0.503 31.351 31.823 0.052 0.000 0.658 1241 V HN 0.279 nan 8.190 nan 0.000 0.455 1242 L N 0.414 121.614 121.223 -0.039 0.000 1.989 1242 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 1242 L C 2.421 179.234 176.870 -0.096 0.000 1.071 1242 L CA 2.041 56.857 54.840 -0.040 0.000 0.749 1242 L CB -0.948 41.101 42.059 -0.016 0.000 0.890 1242 L HN 0.137 nan 8.230 nan 0.000 0.431 1243 K N -0.071 120.193 120.400 -0.227 0.000 2.160 1243 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 1243 K C 2.086 178.620 176.600 -0.110 0.000 1.047 1243 K CA 1.660 57.825 56.287 -0.204 0.000 0.930 1243 K CB -0.433 31.881 32.500 -0.310 0.000 0.720 1243 K HN 0.638 nan 8.250 nan 0.000 0.450 1244 Q N 0.207 119.950 119.800 -0.096 0.000 2.046 1244 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 1244 Q C 2.196 178.139 176.000 -0.094 0.000 0.975 1244 Q CA 1.780 57.538 55.803 -0.074 0.000 0.836 1244 Q CB -0.297 28.407 28.738 -0.057 0.000 0.896 1244 Q HN 0.311 nan 8.270 nan 0.000 0.428 1245 V N -1.969 117.866 119.914 -0.132 0.000 2.379 1245 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 1245 V C 0.640 176.480 176.094 -0.424 0.000 1.044 1245 V CA 1.218 63.350 62.300 -0.281 0.000 1.036 1245 V CB -0.164 31.457 31.823 -0.336 0.000 0.664 1245 V HN 0.300 nan 8.190 nan 0.000 0.453 1246 H N 0.055 119.108 119.070 -0.029 0.000 2.607 1246 H HA 0.381 4.937 4.556 -0.000 0.000 0.248 1246 H C -2.331 172.976 175.328 -0.036 0.000 1.355 1246 H CA -1.836 54.197 56.048 -0.024 0.000 1.524 1246 H CB 1.317 31.070 29.762 -0.015 0.000 1.563 1246 H HN 0.278 nan 8.280 nan 0.000 0.509 1247 P HA -0.152 nan 4.420 nan 0.000 0.217 1247 P C 0.665 177.975 177.300 0.017 0.000 1.148 1247 P CA 1.407 64.511 63.100 0.007 0.000 0.834 1247 P CB 0.473 32.175 31.700 0.003 0.000 0.783 1248 D N -2.253 118.171 120.400 0.041 0.000 2.424 1248 D HA 0.086 4.726 4.640 -0.000 0.000 0.220 1248 D C 0.023 176.344 176.300 0.035 0.000 1.150 1248 D CA 0.417 54.437 54.000 0.034 0.000 0.831 1248 D CB 0.171 40.987 40.800 0.026 0.000 0.981 1248 D HN 0.132 nan 8.370 nan 0.000 0.500 1249 T N 0.216 114.797 114.554 0.045 0.000 2.824 1249 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 1249 T C 0.627 175.374 174.700 0.078 0.000 0.995 1249 T CA -0.612 61.508 62.100 0.034 0.000 1.009 1249 T CB 2.311 71.176 68.868 -0.006 0.000 0.955 1249 T HN 0.013 nan 8.240 nan 0.000 0.452 1250 G N 1.113 109.961 108.800 0.080 0.000 2.568 1250 G HA2 0.789 4.749 3.960 -0.000 0.000 0.293 1250 G HA3 0.789 4.749 3.960 -0.000 0.000 0.293 1250 G C -1.164 173.802 174.900 0.110 0.000 1.347 1250 G CA -0.635 44.544 45.100 0.131 0.000 1.039 1250 G HN 0.767 nan 8.290 nan 0.000 0.523 1251 I N -0.026 120.610 120.570 0.110 0.000 2.680 1251 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 1251 I C 0.281 176.422 176.117 0.041 0.000 1.244 1251 I CA -0.707 60.641 61.300 0.080 0.000 1.042 1251 I CB 2.061 40.133 38.000 0.119 0.000 1.277 1251 I HN 0.716 nan 8.210 nan 0.000 0.423 1252 S N 3.772 119.487 115.700 0.026 0.000 2.600 1252 S HA 0.167 4.637 4.470 -0.000 0.000 0.265 1252 S C 1.245 175.852 174.600 0.012 0.000 1.325 1252 S CA 0.146 58.352 58.200 0.011 0.000 1.002 1252 S CB 1.569 64.775 63.200 0.009 0.000 0.921 1252 S HN 0.777 nan 8.310 nan 0.000 0.554 1253 S N 1.433 117.134 115.700 0.002 0.000 2.368 1253 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 1253 S C 1.615 176.225 174.600 0.016 0.000 1.029 1253 S CA 0.755 58.958 58.200 0.004 0.000 0.988 1253 S CB -0.673 62.523 63.200 -0.005 0.000 0.838 1253 S HN 0.766 nan 8.310 nan 0.000 0.462 1254 K N 1.663 122.071 120.400 0.014 0.000 2.063 1254 K HA -0.010 4.310 4.320 -0.000 0.000 0.208 1254 K C 2.530 179.146 176.600 0.026 0.000 1.048 1254 K CA 1.357 57.655 56.287 0.018 0.000 0.928 1254 K CB -0.569 31.939 32.500 0.013 0.000 0.713 1254 K HN 0.523 nan 8.250 nan 0.000 0.442 1255 A N 1.020 123.855 122.820 0.025 0.000 1.930 1255 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 1255 A C 2.071 179.685 177.584 0.049 0.000 1.175 1255 A CA 1.352 53.408 52.037 0.030 0.000 0.627 1255 A CB -0.357 18.658 19.000 0.025 0.000 0.815 1255 A HN 0.242 nan 8.150 nan 0.000 0.443 1256 M N 0.006 119.638 119.600 0.054 0.000 2.213 1256 M HA -0.061 4.419 4.480 -0.000 0.000 0.263 1256 M C 2.165 178.515 176.300 0.083 0.000 1.062 1256 M CA 1.908 57.254 55.300 0.076 0.000 1.105 1256 M CB -0.663 31.976 32.600 0.065 0.000 1.385 1256 M HN 0.393 nan 8.290 nan 0.000 0.417 1257 S N 0.022 115.760 115.700 0.063 0.000 2.345 1257 S HA -0.088 4.382 4.470 -0.000 0.000 0.220 1257 S C 1.961 176.611 174.600 0.083 0.000 1.031 1257 S CA 1.533 59.773 58.200 0.066 0.000 0.996 1257 S CB -0.460 62.768 63.200 0.046 0.000 0.882 1257 S HN 0.597 nan 8.310 nan 0.000 0.445 1258 I N 1.427 122.039 120.570 0.070 0.000 2.248 1258 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 1258 I C 2.438 178.627 176.117 0.120 0.000 1.107 1258 I CA 1.167 62.514 61.300 0.078 0.000 1.373 1258 I CB -0.293 37.734 38.000 0.046 0.000 1.055 1258 I HN 0.391 nan 8.210 nan 0.000 0.418 1259 M N -0.274 119.398 119.600 0.120 0.000 2.200 1259 M HA -0.168 4.312 4.480 -0.000 0.000 0.265 1259 M C 1.992 178.428 176.300 0.227 0.000 1.066 1259 M CA 1.588 56.993 55.300 0.175 0.000 1.127 1259 M CB -1.563 31.123 32.600 0.143 0.000 1.379 1259 M HN 0.212 nan 8.290 nan 0.000 0.420 1260 N N 0.101 118.913 118.700 0.186 0.000 2.270 1260 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 1260 N C 1.555 177.172 175.510 0.179 0.000 1.016 1260 N CA 1.350 54.525 53.050 0.208 0.000 0.870 1260 N CB 0.119 38.709 38.487 0.173 0.000 0.979 1260 N HN 0.159 nan 8.380 nan 0.000 0.431 1261 S N -0.343 115.450 115.700 0.155 0.000 2.368 1261 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 1261 S C 1.552 176.247 174.600 0.158 0.000 1.029 1261 S CA 0.663 58.943 58.200 0.133 0.000 0.988 1261 S CB -0.479 62.791 63.200 0.116 0.000 0.838 1261 S HN 0.461 nan 8.310 nan 0.000 0.462 1262 F N 2.878 122.851 119.950 0.037 0.000 2.095 1262 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 1262 F C 2.116 177.918 175.800 0.004 0.000 1.104 1262 F CA 1.072 59.084 58.000 0.021 0.000 1.232 1262 F CB -0.746 38.263 39.000 0.016 0.000 0.987 1262 F HN -0.035 nan 8.300 nan 0.000 0.475 1263 V N 1.097 120.926 119.914 -0.142 0.000 2.255 1263 V HA -0.347 3.772 4.120 -0.000 0.000 0.247 1263 V C 2.326 178.268 176.094 -0.253 0.000 1.051 1263 V CA 2.261 64.337 62.300 -0.373 0.000 1.018 1263 V CB -0.922 30.613 31.823 -0.480 0.000 0.641 1263 V HN 0.385 nan 8.190 nan 0.000 0.445 1264 N N 0.052 118.718 118.700 -0.056 0.000 2.166 1264 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 1264 N C 1.655 177.195 175.510 0.050 0.000 1.019 1264 N CA 1.817 54.894 53.050 0.045 0.000 0.856 1264 N CB -0.407 38.129 38.487 0.081 0.000 0.993 1264 N HN 0.648 nan 8.380 nan 0.000 0.426 1265 D N 0.604 120.995 120.400 -0.015 0.000 2.088 1265 D HA -0.108 4.532 4.640 -0.000 0.000 0.191 1265 D C 1.919 178.179 176.300 -0.066 0.000 0.992 1265 D CA 1.123 55.111 54.000 -0.019 0.000 0.831 1265 D CB -0.063 40.729 40.800 -0.013 0.000 0.973 1265 D HN -0.098 nan 8.370 nan 0.000 0.447 1266 V N 0.188 119.970 119.914 -0.220 0.000 2.469 1266 V HA -0.201 3.919 4.120 -0.000 0.000 0.251 1266 V C 2.122 178.142 176.094 -0.123 0.000 1.064 1266 V CA 1.740 63.900 62.300 -0.235 0.000 1.066 1266 V CB -0.777 30.761 31.823 -0.475 0.000 0.667 1266 V HN 0.291 nan 8.190 nan 0.000 0.461 1267 F N 1.461 121.283 119.950 -0.215 0.000 2.069 1267 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 1267 F C 2.407 178.154 175.800 -0.089 0.000 1.113 1267 F CA 2.361 60.274 58.000 -0.144 0.000 1.214 1267 F CB -0.190 38.747 39.000 -0.106 0.000 0.978 1267 F HN 0.227 nan 8.300 nan 0.000 0.474 1268 E N 0.081 120.400 120.200 0.198 0.000 2.051 1268 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 1268 E C 2.297 178.865 176.600 -0.054 0.000 0.991 1268 E CA 1.241 57.695 56.400 0.090 0.000 0.799 1268 E CB -0.317 29.462 29.700 0.131 0.000 0.748 1268 E HN 0.412 nan 8.360 nan 0.000 0.449 1269 R N 0.619 121.090 120.500 -0.049 0.000 2.096 1269 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 1269 R C 2.455 178.690 176.300 -0.108 0.000 1.139 1269 R CA 1.409 57.471 56.100 -0.065 0.000 0.952 1269 R CB -0.587 29.680 30.300 -0.056 0.000 0.854 1269 R HN 0.264 nan 8.270 nan 0.000 0.436 1270 I N 0.503 120.975 120.570 -0.164 0.000 2.202 1270 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 1270 I C 2.615 178.599 176.117 -0.222 0.000 1.091 1270 I CA 1.240 62.427 61.300 -0.187 0.000 1.368 1270 I CB -0.499 37.368 38.000 -0.221 0.000 1.058 1270 I HN 0.186 nan 8.210 nan 0.000 0.410 1271 A N 0.861 123.486 122.820 -0.326 0.000 2.024 1271 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 1271 A C 2.341 179.824 177.584 -0.168 0.000 1.164 1271 A CA 1.823 53.680 52.037 -0.299 0.000 0.643 1271 A CB -1.223 17.525 19.000 -0.420 0.000 0.806 1271 A HN 0.499 nan 8.150 nan 0.000 0.451 1272 G N -0.787 107.936 108.800 -0.129 0.000 2.424 1272 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.214 1272 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.214 1272 G C 1.445 176.292 174.900 -0.088 0.000 1.202 1272 G CA 0.855 45.908 45.100 -0.079 0.000 0.793 1272 G HN 0.378 nan 8.290 nan 0.000 0.534 1273 E N 0.943 121.090 120.200 -0.088 0.000 2.118 1273 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 1273 E C 2.861 179.385 176.600 -0.127 0.000 0.992 1273 E CA 1.065 57.414 56.400 -0.086 0.000 0.804 1273 E CB -0.536 29.128 29.700 -0.060 0.000 0.741 1273 E HN 0.304 nan 8.360 nan 0.000 0.458 1274 A N 0.284 123.024 122.820 -0.133 0.000 1.877 1274 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 1274 A C 2.467 179.956 177.584 -0.159 0.000 1.186 1274 A CA 2.049 54.000 52.037 -0.143 0.000 0.620 1274 A CB -0.883 18.028 19.000 -0.149 0.000 0.822 1274 A HN 0.287 nan 8.150 nan 0.000 0.443 1275 S N -0.464 115.155 115.700 -0.135 0.000 2.359 1275 S HA -0.255 4.215 4.470 -0.000 0.000 0.222 1275 S C 2.230 176.763 174.600 -0.111 0.000 1.038 1275 S CA 1.887 60.030 58.200 -0.096 0.000 1.051 1275 S CB -0.348 62.831 63.200 -0.036 0.000 0.944 1275 S HN 0.645 nan 8.310 nan 0.000 0.433 1276 R N 0.243 120.622 120.500 -0.201 0.000 2.070 1276 R HA -0.065 4.275 4.340 -0.000 0.000 0.233 1276 R C 2.358 178.063 176.300 -0.992 0.000 1.137 1276 R CA 1.468 57.266 56.100 -0.504 0.000 0.945 1276 R CB -0.903 29.074 30.300 -0.538 0.000 0.845 1276 R HN 0.361 nan 8.270 nan 0.000 0.430 1277 L N 1.368 122.162 121.223 -0.715 0.000 2.034 1277 L HA -0.280 4.060 4.340 -0.000 0.000 0.217 1277 L C 2.330 179.027 176.870 -0.289 0.000 1.077 1277 L CA 2.211 56.779 54.840 -0.455 0.000 0.769 1277 L CB -0.883 41.061 42.059 -0.191 0.000 0.890 1277 L HN 0.243 nan 8.230 nan 0.000 0.435 1278 A N -1.712 120.954 122.820 -0.257 0.000 1.883 1278 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 1278 A C 2.249 179.704 177.584 -0.214 0.000 1.186 1278 A CA 1.817 53.723 52.037 -0.218 0.000 0.624 1278 A CB -0.957 17.884 19.000 -0.265 0.000 0.822 1278 A HN 0.699 nan 8.150 nan 0.000 0.444 1279 H N -1.381 117.586 119.070 -0.172 0.000 2.270 1279 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 1279 H C 2.022 177.395 175.328 0.075 0.000 1.077 1279 H CA 1.970 57.984 56.048 -0.057 0.000 1.294 1279 H CB -0.740 28.990 29.762 -0.053 0.000 1.371 1279 H HN 0.771 nan 8.280 nan 0.000 0.491 1280 Y N 0.638 121.005 120.300 0.113 0.000 2.332 1280 Y HA -0.215 4.335 4.550 -0.000 0.000 0.283 1280 Y C 1.817 177.734 175.900 0.030 0.000 1.186 1280 Y CA 0.455 58.588 58.100 0.055 0.000 1.266 1280 Y CB -0.043 38.437 38.460 0.033 0.000 0.973 1280 Y HN 0.257 nan 8.280 nan 0.000 0.548 1281 N N -0.207 118.581 118.700 0.146 0.000 2.205 1281 N HA 0.028 4.768 4.740 -0.000 0.000 0.201 1281 N C -0.313 175.220 175.510 0.037 0.000 1.128 1281 N CA 0.214 53.308 53.050 0.073 0.000 0.867 1281 N CB 0.420 38.928 38.487 0.036 0.000 0.996 1281 N HN 0.221 nan 8.380 nan 0.000 0.503 1282 K N 1.007 121.431 120.400 0.040 0.000 3.244 1282 K HA -0.161 4.159 4.320 -0.000 0.000 0.270 1282 K C -0.671 175.915 176.600 -0.024 0.000 1.016 1282 K CA 0.582 56.881 56.287 0.020 0.000 0.754 1282 K CB -0.805 31.715 32.500 0.033 0.000 1.326 1282 K HN 0.142 nan 8.250 nan 0.000 0.465 1283 R N 0.278 120.735 120.500 -0.072 0.000 2.562 1283 R HA 0.212 4.551 4.340 -0.000 0.000 0.298 1283 R C 1.055 177.268 176.300 -0.145 0.000 0.961 1283 R CA -0.203 55.845 56.100 -0.087 0.000 0.881 1283 R CB 1.685 31.934 30.300 -0.084 0.000 1.159 1283 R HN 0.305 nan 8.270 nan 0.000 0.450 1284 S N -0.520 115.114 115.700 -0.110 0.000 2.540 1284 S HA 0.096 4.566 4.470 -0.000 0.000 0.218 1284 S C 0.372 174.905 174.600 -0.111 0.000 0.977 1284 S CA -0.135 57.990 58.200 -0.125 0.000 0.918 1284 S CB 0.426 63.584 63.200 -0.071 0.000 0.806 1284 S HN 0.453 nan 8.310 nan 0.000 0.496 1285 T N 2.471 116.966 114.554 -0.098 0.000 2.841 1285 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 1285 T C -0.506 174.140 174.700 -0.091 0.000 1.000 1285 T CA -0.541 61.511 62.100 -0.080 0.000 0.977 1285 T CB 1.527 70.363 68.868 -0.054 0.000 0.979 1285 T HN 0.201 nan 8.240 nan 0.000 0.446 1286 I N 3.682 124.200 120.570 -0.087 0.000 2.315 1286 I HA 0.351 4.520 4.170 -0.000 0.000 0.291 1286 I C 1.061 177.133 176.117 -0.074 0.000 1.006 1286 I CA -0.402 60.842 61.300 -0.093 0.000 1.265 1286 I CB 1.159 39.099 38.000 -0.101 0.000 1.387 1286 I HN 0.753 nan 8.210 nan 0.000 0.475 1287 T N 0.471 114.984 114.554 -0.069 0.000 2.841 1287 T HA 0.214 4.564 4.350 -0.000 0.000 0.276 1287 T C 1.136 175.800 174.700 -0.059 0.000 1.003 1287 T CA -0.152 61.914 62.100 -0.055 0.000 0.995 1287 T CB 1.456 70.299 68.868 -0.042 0.000 1.260 1287 T HN 0.551 nan 8.240 nan 0.000 0.581 1288 S N -0.452 115.219 115.700 -0.049 0.000 2.442 1288 S HA -0.140 4.330 4.470 -0.000 0.000 0.236 1288 S C 1.984 176.557 174.600 -0.044 0.000 1.007 1288 S CA 0.760 58.931 58.200 -0.049 0.000 0.965 1288 S CB -0.658 62.520 63.200 -0.037 0.000 0.773 1288 S HN 0.736 nan 8.310 nan 0.000 0.504 1289 R N 1.113 121.590 120.500 -0.039 0.000 2.090 1289 R HA -0.032 4.308 4.340 -0.000 0.000 0.228 1289 R C 2.001 178.275 176.300 -0.044 0.000 1.110 1289 R CA 1.429 57.508 56.100 -0.034 0.000 0.973 1289 R CB -0.051 30.233 30.300 -0.027 0.000 0.869 1289 R HN 0.487 nan 8.270 nan 0.000 0.440 1290 E N 0.838 121.003 120.200 -0.058 0.000 2.046 1290 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 1290 E C 2.090 178.644 176.600 -0.077 0.000 0.982 1290 E CA 0.631 56.988 56.400 -0.071 0.000 0.800 1290 E CB -0.325 29.320 29.700 -0.091 0.000 0.756 1290 E HN 0.277 nan 8.360 nan 0.000 0.449 1291 I N 1.859 122.378 120.570 -0.085 0.000 2.145 1291 I HA -0.319 3.850 4.170 -0.000 0.000 0.244 1291 I C 2.625 178.697 176.117 -0.076 0.000 1.075 1291 I CA 1.545 62.788 61.300 -0.096 0.000 1.332 1291 I CB -1.166 36.775 38.000 -0.098 0.000 1.033 1291 I HN 0.244 nan 8.210 nan 0.000 0.410 1292 Q N 0.219 119.985 119.800 -0.056 0.000 2.084 1292 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 1292 Q C 2.140 178.119 176.000 -0.034 0.000 0.978 1292 Q CA 2.416 58.195 55.803 -0.040 0.000 0.844 1292 Q CB 0.069 28.790 28.738 -0.029 0.000 0.898 1292 Q HN 0.505 nan 8.270 nan 0.000 0.426 1293 T N 0.704 115.237 114.554 -0.035 0.000 2.746 1293 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 1293 T C 1.796 176.478 174.700 -0.030 0.000 1.039 1293 T CA 1.234 63.319 62.100 -0.025 0.000 1.142 1293 T CB -0.374 68.480 68.868 -0.023 0.000 0.866 1293 T HN 0.444 nan 8.240 nan 0.000 0.444 1294 A N 1.115 123.906 122.820 -0.048 0.000 1.883 1294 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 1294 A C 2.583 180.138 177.584 -0.048 0.000 1.186 1294 A CA 1.427 53.431 52.037 -0.056 0.000 0.624 1294 A CB -1.146 17.802 19.000 -0.086 0.000 0.822 1294 A HN 0.348 nan 8.150 nan 0.000 0.444 1295 V N 0.137 120.021 119.914 -0.051 0.000 2.568 1295 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 1295 V C 2.724 178.805 176.094 -0.023 0.000 1.072 1295 V CA 2.039 64.314 62.300 -0.041 0.000 1.084 1295 V CB -0.805 30.995 31.823 -0.038 0.000 0.676 1295 V HN 0.456 nan 8.190 nan 0.000 0.469 1296 R N -0.558 119.931 120.500 -0.018 0.000 2.075 1296 R HA 0.088 4.428 4.340 -0.000 0.000 0.226 1296 R C 2.217 178.514 176.300 -0.005 0.000 1.114 1296 R CA 1.017 57.113 56.100 -0.008 0.000 0.972 1296 R CB -0.571 29.726 30.300 -0.005 0.000 0.869 1296 R HN 0.430 nan 8.270 nan 0.000 0.437 1297 L N 0.581 121.800 121.223 -0.007 0.000 2.046 1297 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 1297 L C 2.488 179.357 176.870 -0.002 0.000 1.077 1297 L CA 0.837 55.677 54.840 0.000 0.000 0.747 1297 L CB -0.458 41.604 42.059 0.005 0.000 0.896 1297 L HN 0.124 nan 8.230 nan 0.000 0.432 1298 L N 0.138 121.354 121.223 -0.012 0.000 1.988 1298 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 1298 L C 1.096 177.963 176.870 -0.005 0.000 1.071 1298 L CA 1.482 56.314 54.840 -0.013 0.000 0.744 1298 L CB -0.466 41.575 42.059 -0.030 0.000 0.893 1298 L HN 0.105 nan 8.230 nan 0.000 0.433 1299 L N 0.400 121.620 121.223 -0.006 0.000 2.334 1299 L HA 0.309 4.649 4.340 -0.000 0.000 0.277 1299 L C -1.999 174.870 176.870 -0.000 0.000 1.075 1299 L CA -1.908 52.933 54.840 0.002 0.000 0.804 1299 L CB 0.161 42.222 42.059 0.004 0.000 1.174 1299 L HN -0.007 nan 8.230 nan 0.000 0.438 1300 P HA 0.016 nan 4.420 nan 0.000 0.270 1300 P C 0.862 178.151 177.300 -0.018 0.000 1.223 1300 P CA 0.184 63.281 63.100 -0.006 0.000 0.785 1300 P CB 0.701 32.398 31.700 -0.004 0.000 0.923 1301 G N 1.519 110.307 108.800 -0.020 0.000 3.289 1301 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.242 1301 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.242 1301 G C 1.455 176.322 174.900 -0.054 0.000 1.044 1301 G CA 1.559 46.642 45.100 -0.029 0.000 0.747 1301 G HN 0.537 nan 8.290 nan 0.000 1.087 1302 E N 0.414 120.560 120.200 -0.090 0.000 2.085 1302 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 1302 E C 2.748 179.214 176.600 -0.223 0.000 0.994 1302 E CA 1.012 57.300 56.400 -0.187 0.000 0.801 1302 E CB -0.468 29.103 29.700 -0.215 0.000 0.743 1302 E HN 0.527 nan 8.360 nan 0.000 0.453 1303 L N -0.431 120.721 121.223 -0.118 0.000 1.994 1303 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 1303 L C 2.452 179.315 176.870 -0.012 0.000 1.071 1303 L CA 1.287 56.092 54.840 -0.059 0.000 0.745 1303 L CB -0.651 41.401 42.059 -0.012 0.000 0.892 1303 L HN 0.217 nan 8.230 nan 0.000 0.431 1304 A N -0.016 122.798 122.820 -0.010 0.000 1.865 1304 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 1304 A C 2.294 179.897 177.584 0.033 0.000 1.191 1304 A CA 2.006 54.048 52.037 0.008 0.000 0.623 1304 A CB -0.526 18.474 19.000 0.001 0.000 0.826 1304 A HN 0.302 nan 8.150 nan 0.000 0.444 1305 K N -1.155 119.263 120.400 0.030 0.000 2.015 1305 K HA -0.253 4.067 4.320 -0.000 0.000 0.216 1305 K C 1.976 178.683 176.600 0.178 0.000 1.052 1305 K CA 2.151 58.489 56.287 0.085 0.000 0.937 1305 K CB -0.504 32.047 32.500 0.085 0.000 0.719 1305 K HN 0.770 nan 8.250 nan 0.000 0.446 1306 H N -0.667 118.404 119.070 0.002 0.000 2.387 1306 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 1306 H C 2.149 177.477 175.328 -0.000 0.000 1.090 1306 H CA 0.447 56.496 56.048 0.002 0.000 1.332 1306 H CB 0.064 29.829 29.762 0.004 0.000 1.386 1306 H HN 0.321 nan 8.280 nan 0.000 0.516 1307 A N 0.870 123.767 122.820 0.128 0.000 1.883 1307 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 1307 A C 2.667 180.271 177.584 0.033 0.000 1.186 1307 A CA 1.656 53.729 52.037 0.060 0.000 0.624 1307 A CB -0.885 18.135 19.000 0.033 0.000 0.822 1307 A HN 0.194 nan 8.150 nan 0.000 0.444 1308 V N -0.111 119.823 119.914 0.034 0.000 2.287 1308 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 1308 V C 2.742 178.842 176.094 0.011 0.000 1.053 1308 V CA 2.375 64.685 62.300 0.016 0.000 1.027 1308 V CB -1.191 30.643 31.823 0.018 0.000 0.646 1308 V HN 0.550 nan 8.190 nan 0.000 0.447 1309 S N -0.463 115.247 115.700 0.016 0.000 2.365 1309 S HA -0.242 4.228 4.470 -0.000 0.000 0.221 1309 S C 2.009 176.604 174.600 -0.009 0.000 1.037 1309 S CA 1.722 59.919 58.200 -0.005 0.000 1.060 1309 S CB -0.434 62.746 63.200 -0.033 0.000 0.974 1309 S HN 0.640 nan 8.310 nan 0.000 0.427 1310 E N 0.578 120.774 120.200 -0.006 0.000 2.086 1310 E HA -0.165 4.185 4.350 -0.000 0.000 0.200 1310 E C 2.284 178.881 176.600 -0.004 0.000 1.012 1310 E CA 1.422 57.819 56.400 -0.005 0.000 0.812 1310 E CB -0.834 28.869 29.700 0.004 0.000 0.743 1310 E HN 0.589 nan 8.360 nan 0.000 0.453 1311 G N 0.434 109.230 108.800 -0.006 0.000 2.394 1311 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 1311 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 1311 G C 1.691 176.585 174.900 -0.009 0.000 1.165 1311 G CA 1.291 46.383 45.100 -0.014 0.000 0.784 1311 G HN 0.226 nan 8.290 nan 0.000 0.535 1312 T N 0.714 115.265 114.554 -0.005 0.000 2.708 1312 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 1312 T C 2.252 176.956 174.700 0.008 0.000 1.037 1312 T CA 1.582 63.682 62.100 0.001 0.000 1.146 1312 T CB -0.133 68.735 68.868 0.001 0.000 0.865 1312 T HN 0.305 nan 8.240 nan 0.000 0.435 1313 K N 1.591 121.994 120.400 0.004 0.000 2.000 1313 K HA -0.140 4.180 4.320 -0.000 0.000 0.218 1313 K C 2.403 179.016 176.600 0.023 0.000 1.053 1313 K CA 1.717 58.009 56.287 0.008 0.000 0.946 1313 K CB -0.785 31.715 32.500 -0.001 0.000 0.723 1313 K HN 0.259 nan 8.250 nan 0.000 0.446 1314 A N 0.034 122.867 122.820 0.020 0.000 1.892 1314 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 1314 A C 2.364 179.988 177.584 0.066 0.000 1.188 1314 A CA 2.155 54.213 52.037 0.036 0.000 0.631 1314 A CB -0.987 18.017 19.000 0.008 0.000 0.822 1314 A HN 0.184 nan 8.150 nan 0.000 0.447 1315 V N -0.328 119.610 119.914 0.041 0.000 2.255 1315 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 1315 V C 2.765 178.925 176.094 0.109 0.000 1.051 1315 V CA 2.598 64.939 62.300 0.068 0.000 1.018 1315 V CB -1.388 30.452 31.823 0.028 0.000 0.641 1315 V HN 0.637 nan 8.190 nan 0.000 0.445 1316 T N -0.229 114.363 114.554 0.065 0.000 2.635 1316 T HA -0.311 4.039 4.350 -0.000 0.000 0.267 1316 T C 1.953 176.688 174.700 0.058 0.000 1.040 1316 T CA 2.210 64.341 62.100 0.050 0.000 1.156 1316 T CB -0.294 68.591 68.868 0.028 0.000 0.863 1316 T HN 0.518 nan 8.240 nan 0.000 0.430 1317 K N -0.135 120.304 120.400 0.064 0.000 2.097 1317 K HA -0.154 4.165 4.320 -0.000 0.000 0.206 1317 K C 2.157 178.807 176.600 0.084 0.000 1.049 1317 K CA 1.259 57.581 56.287 0.060 0.000 0.933 1317 K CB -0.371 32.164 32.500 0.057 0.000 0.717 1317 K HN 0.445 nan 8.250 nan 0.000 0.442 1318 Y N 1.113 121.413 120.300 0.000 0.000 2.314 1318 Y HA -0.123 4.427 4.550 -0.000 0.000 0.293 1318 Y C 1.971 177.871 175.900 0.000 0.000 1.129 1318 Y CA 1.853 59.954 58.100 0.002 0.000 1.201 1318 Y CB -0.236 38.224 38.460 0.002 0.000 0.999 1318 Y HN 0.065 nan 8.280 nan 0.000 0.541 1319 T N -0.574 114.027 114.554 0.078 0.000 2.698 1319 T HA -0.163 4.187 4.350 -0.000 0.000 0.260 1319 T C 1.820 176.481 174.700 -0.064 0.000 1.044 1319 T CA 1.790 63.891 62.100 0.001 0.000 1.149 1319 T CB -0.649 68.253 68.868 0.057 0.000 0.864 1319 T HN 0.485 nan 8.240 nan 0.000 0.419 1320 S N 1.111 116.793 115.700 -0.030 0.000 2.805 1320 S HA 0.308 4.778 4.470 -0.000 0.000 0.230 1320 S C 0.808 175.373 174.600 -0.058 0.000 0.968 1320 S CA 0.167 58.345 58.200 -0.036 0.000 0.976 1320 S CB -0.439 62.753 63.200 -0.014 0.000 0.787 1320 S HN 0.428 nan 8.310 nan 0.000 0.533 1321 A N 0.533 123.288 122.820 -0.108 0.000 3.201 1321 A HA 0.741 5.061 4.320 -0.000 0.000 0.312 1321 A C -0.025 177.465 177.584 -0.155 0.000 1.011 1321 A CA -0.710 51.257 52.037 -0.118 0.000 0.987 1321 A CB 0.163 19.095 19.000 -0.113 0.000 1.060 1321 A HN 0.484 nan 8.150 nan 0.000 0.505 1322 K N 0.000 120.328 120.400 -0.119 0.000 2.780 1322 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1322 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 1322 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543