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 3c1c_1_D DATA FIRST_RESID 1230 DATA SEQUENCE RKESYAIYVY KVLKQVHPDT GISSKAMSIM NSFVNDVFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SAK 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 1230 R HA 0.000 nan 4.340 nan 0.000 0.208 1230 R C 0.000 176.282 176.300 -0.030 0.000 0.893 1230 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 1230 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 1231 K N 0.424 120.803 120.400 -0.036 0.000 2.675 1231 K HA 0.164 4.484 4.320 0.000 0.000 0.274 1231 K C -1.207 175.362 176.600 -0.051 0.000 1.444 1231 K CA -0.538 55.724 56.287 -0.041 0.000 0.925 1231 K CB 0.641 33.123 32.500 -0.030 0.000 1.401 1231 K HN 0.634 nan 8.250 nan 0.000 0.504 1232 E N 1.204 121.361 120.200 -0.072 0.000 2.478 1232 E HA 0.132 4.482 4.350 0.000 0.000 0.262 1232 E C -0.020 176.512 176.600 -0.113 0.000 1.243 1232 E CA 0.123 56.466 56.400 -0.095 0.000 1.039 1232 E CB 0.603 30.225 29.700 -0.131 0.000 0.983 1232 E HN 0.550 nan 8.360 nan 0.000 0.479 1233 S N -1.024 114.596 115.700 -0.134 0.000 2.672 1233 S HA 0.294 4.764 4.470 0.000 0.000 0.271 1233 S C -1.291 173.236 174.600 -0.122 0.000 1.171 1233 S CA -0.679 57.463 58.200 -0.097 0.000 0.817 1233 S CB 0.339 63.541 63.200 0.003 0.000 1.150 1233 S HN 0.523 nan 8.310 nan 0.000 0.478 1234 Y N 1.139 121.525 120.300 0.143 0.000 2.507 1234 Y HA 0.421 4.971 4.550 0.000 0.000 0.254 1234 Y C 2.132 178.173 175.900 0.234 0.000 1.171 1234 Y CA 0.258 58.524 58.100 0.277 0.000 1.238 1234 Y CB -0.050 38.524 38.460 0.190 0.000 1.148 1234 Y HN 0.757 nan 8.280 nan 0.000 0.525 1235 A N 1.591 124.549 122.820 0.229 0.000 1.909 1235 A HA -0.301 4.019 4.320 0.000 0.000 0.221 1235 A C 2.191 179.829 177.584 0.091 0.000 1.223 1235 A CA 2.685 54.804 52.037 0.137 0.000 0.658 1235 A CB -1.117 17.916 19.000 0.054 0.000 0.831 1235 A HN 0.653 nan 8.150 nan 0.000 0.462 1236 I N -3.767 116.753 120.570 -0.083 0.000 2.226 1236 I HA -0.255 3.915 4.170 0.000 0.000 0.245 1236 I C 2.381 178.417 176.117 -0.135 0.000 1.100 1236 I CA 2.014 63.202 61.300 -0.187 0.000 1.374 1236 I CB -0.812 36.927 38.000 -0.435 0.000 1.057 1236 I HN 0.383 nan 8.210 nan 0.000 0.413 1237 Y N 1.404 121.797 120.300 0.154 0.000 2.224 1237 Y HA -0.141 4.409 4.550 0.000 0.000 0.289 1237 Y C 2.798 178.778 175.900 0.135 0.000 1.146 1237 Y CA 1.422 59.609 58.100 0.145 0.000 1.182 1237 Y CB -0.895 37.670 38.460 0.175 0.000 0.983 1237 Y HN -0.017 nan 8.280 nan 0.000 0.524 1238 V N -0.672 119.412 119.914 0.284 0.000 2.237 1238 V HA -0.335 3.785 4.120 0.000 0.000 0.245 1238 V C 2.046 178.225 176.094 0.141 0.000 1.046 1238 V CA 2.048 64.467 62.300 0.198 0.000 1.007 1238 V CB -0.815 31.129 31.823 0.202 0.000 0.638 1238 V HN 0.432 nan 8.190 nan 0.000 0.445 1239 Y N 0.978 121.313 120.300 0.058 0.000 2.139 1239 Y HA -0.338 4.212 4.550 0.000 0.000 0.282 1239 Y C 2.502 178.420 175.900 0.029 0.000 1.179 1239 Y CA 2.211 60.329 58.100 0.031 0.000 1.161 1239 Y CB -0.248 38.213 38.460 0.000 0.000 0.970 1239 Y HN 0.206 nan 8.280 nan 0.000 0.511 1240 K N -0.796 119.642 120.400 0.065 0.000 1.978 1240 K HA -0.195 4.125 4.320 0.000 0.000 0.214 1240 K C 1.941 178.511 176.600 -0.051 0.000 1.049 1240 K CA 2.106 58.399 56.287 0.011 0.000 0.939 1240 K CB -0.698 31.851 32.500 0.081 0.000 0.721 1240 K HN 0.165 nan 8.250 nan 0.000 0.441 1241 V N 1.938 121.854 119.914 0.004 0.000 2.380 1241 V HA -0.260 3.860 4.120 0.000 0.000 0.251 1241 V C 2.240 178.292 176.094 -0.071 0.000 1.063 1241 V CA 1.576 63.868 62.300 -0.013 0.000 1.055 1241 V CB -0.547 31.293 31.823 0.029 0.000 0.657 1241 V HN 0.298 nan 8.190 nan 0.000 0.455 1242 L N 0.182 121.339 121.223 -0.110 0.000 2.017 1242 L HA -0.124 4.216 4.340 0.000 0.000 0.208 1242 L C 2.346 179.099 176.870 -0.196 0.000 1.073 1242 L CA 1.999 56.749 54.840 -0.149 0.000 0.745 1242 L CB -0.793 41.133 42.059 -0.222 0.000 0.894 1242 L HN 0.107 nan 8.230 nan 0.000 0.432 1243 K N -0.241 119.973 120.400 -0.309 0.000 2.283 1243 K HA -0.108 4.212 4.320 0.000 0.000 0.202 1243 K C 2.072 178.599 176.600 -0.121 0.000 1.048 1243 K CA 1.069 57.214 56.287 -0.237 0.000 0.948 1243 K CB -0.216 32.120 32.500 -0.273 0.000 0.742 1243 K HN 0.606 nan 8.250 nan 0.000 0.458 1244 Q N 0.140 119.876 119.800 -0.107 0.000 1.994 1244 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 1244 Q C 2.172 178.105 176.000 -0.111 0.000 0.976 1244 Q CA 1.802 57.557 55.803 -0.081 0.000 0.828 1244 Q CB -0.187 28.515 28.738 -0.060 0.000 0.894 1244 Q HN 0.265 nan 8.270 nan 0.000 0.432 1245 V N -1.714 118.101 119.914 -0.165 0.000 2.379 1245 V HA -0.088 4.032 4.120 0.000 0.000 0.245 1245 V C 0.662 176.487 176.094 -0.448 0.000 1.044 1245 V CA 1.296 63.407 62.300 -0.316 0.000 1.036 1245 V CB -0.244 31.339 31.823 -0.400 0.000 0.664 1245 V HN 0.290 nan 8.190 nan 0.000 0.453 1246 H N 0.249 119.285 119.070 -0.057 0.000 2.541 1246 H HA 0.410 4.966 4.556 -0.000 0.000 0.246 1246 H C -2.153 173.136 175.328 -0.064 0.000 1.341 1246 H CA -2.190 53.827 56.048 -0.053 0.000 1.469 1246 H CB 1.230 30.962 29.762 -0.049 0.000 1.472 1246 H HN 0.274 nan 8.280 nan 0.000 0.503 1247 P HA -0.182 nan 4.420 nan 0.000 0.218 1247 P C 0.611 177.917 177.300 0.010 0.000 1.154 1247 P CA 1.541 64.643 63.100 0.004 0.000 0.872 1247 P CB 0.447 32.151 31.700 0.008 0.000 0.790 1248 D N -1.985 118.431 120.400 0.027 0.000 2.525 1248 D HA 0.094 4.734 4.640 0.000 0.000 0.229 1248 D C -0.075 176.234 176.300 0.016 0.000 1.202 1248 D CA 0.413 54.425 54.000 0.020 0.000 0.828 1248 D CB 0.159 40.969 40.800 0.017 0.000 1.008 1248 D HN 0.157 nan 8.370 nan 0.000 0.493 1249 T N 0.159 114.721 114.554 0.014 0.000 2.823 1249 T HA 0.570 4.920 4.350 0.000 0.000 0.279 1249 T C 0.487 175.200 174.700 0.022 0.000 0.998 1249 T CA -0.646 61.456 62.100 0.004 0.000 0.994 1249 T CB 2.400 71.254 68.868 -0.024 0.000 0.960 1249 T HN 0.029 nan 8.240 nan 0.000 0.448 1250 G N 1.110 109.939 108.800 0.048 0.000 2.552 1250 G HA2 0.773 4.733 3.960 0.000 0.000 0.324 1250 G HA3 0.773 4.733 3.960 0.000 0.000 0.324 1250 G C -1.300 173.656 174.900 0.094 0.000 1.217 1250 G CA -0.681 44.485 45.100 0.111 0.000 0.989 1250 G HN 0.789 nan 8.290 nan 0.000 0.490 1251 I N 0.424 121.079 120.570 0.143 0.000 2.533 1251 I HA 0.384 4.554 4.170 0.000 0.000 0.290 1251 I C 0.416 176.583 176.117 0.083 0.000 1.056 1251 I CA -0.775 60.588 61.300 0.105 0.000 1.057 1251 I CB 2.024 40.103 38.000 0.131 0.000 1.240 1251 I HN 0.610 nan 8.210 nan 0.000 0.423 1252 S N 4.032 119.763 115.700 0.051 0.000 2.564 1252 S HA 0.079 4.549 4.470 0.000 0.000 0.278 1252 S C 1.333 175.955 174.600 0.036 0.000 1.333 1252 S CA 0.037 58.258 58.200 0.035 0.000 1.048 1252 S CB 1.452 64.666 63.200 0.023 0.000 0.900 1252 S HN 0.825 nan 8.310 nan 0.000 0.505 1253 S N 3.369 119.084 115.700 0.025 0.000 2.400 1253 S HA -0.288 4.182 4.470 0.000 0.000 0.234 1253 S C 1.520 176.137 174.600 0.029 0.000 1.049 1253 S CA 1.532 59.746 58.200 0.023 0.000 1.039 1253 S CB -0.691 62.516 63.200 0.011 0.000 0.856 1253 S HN 0.837 nan 8.310 nan 0.000 0.465 1254 K N 1.920 122.335 120.400 0.025 0.000 2.001 1254 K HA 0.108 4.428 4.320 0.000 0.000 0.208 1254 K C 2.706 179.327 176.600 0.034 0.000 1.048 1254 K CA 1.121 57.424 56.287 0.026 0.000 0.932 1254 K CB -0.721 31.791 32.500 0.019 0.000 0.715 1254 K HN 0.455 nan 8.250 nan 0.000 0.437 1255 A N 1.329 124.169 122.820 0.033 0.000 1.997 1255 A HA -0.249 4.071 4.320 0.000 0.000 0.221 1255 A C 2.133 179.750 177.584 0.055 0.000 1.172 1255 A CA 1.905 53.963 52.037 0.035 0.000 0.645 1255 A CB -0.460 18.559 19.000 0.032 0.000 0.813 1255 A HN 0.279 nan 8.150 nan 0.000 0.454 1256 M N -0.448 119.191 119.600 0.066 0.000 2.200 1256 M HA -0.002 4.478 4.480 0.000 0.000 0.265 1256 M C 2.191 178.545 176.300 0.091 0.000 1.066 1256 M CA 1.864 57.217 55.300 0.089 0.000 1.127 1256 M CB -0.627 32.026 32.600 0.088 0.000 1.379 1256 M HN 0.293 nan 8.290 nan 0.000 0.420 1257 S N 0.565 116.307 115.700 0.069 0.000 2.359 1257 S HA -0.161 4.309 4.470 0.000 0.000 0.223 1257 S C 1.852 176.502 174.600 0.082 0.000 1.039 1257 S CA 1.938 60.178 58.200 0.067 0.000 1.042 1257 S CB -0.647 62.582 63.200 0.048 0.000 0.915 1257 S HN 0.587 nan 8.310 nan 0.000 0.439 1258 I N 0.997 121.610 120.570 0.072 0.000 2.454 1258 I HA -0.187 3.983 4.170 0.000 0.000 0.254 1258 I C 2.229 178.417 176.117 0.119 0.000 1.156 1258 I CA 0.874 62.220 61.300 0.078 0.000 1.433 1258 I CB -0.251 37.775 38.000 0.044 0.000 1.082 1258 I HN 0.295 nan 8.210 nan 0.000 0.432 1259 M N -0.235 119.442 119.600 0.127 0.000 2.288 1259 M HA -0.100 4.380 4.480 0.000 0.000 0.266 1259 M C 1.989 178.426 176.300 0.227 0.000 1.072 1259 M CA 1.353 56.765 55.300 0.186 0.000 1.132 1259 M CB -1.372 31.319 32.600 0.152 0.000 1.386 1259 M HN 0.218 nan 8.290 nan 0.000 0.432 1260 N N 0.452 119.262 118.700 0.184 0.000 2.106 1260 N HA -0.085 4.655 4.740 0.000 0.000 0.188 1260 N C 1.603 177.211 175.510 0.162 0.000 1.029 1260 N CA 1.850 55.021 53.050 0.202 0.000 0.848 1260 N CB 0.028 38.628 38.487 0.187 0.000 1.007 1260 N HN 0.136 nan 8.380 nan 0.000 0.423 1261 S N 0.110 115.896 115.700 0.145 0.000 2.359 1261 S HA -0.166 4.304 4.470 0.000 0.000 0.223 1261 S C 1.617 176.301 174.600 0.138 0.000 1.039 1261 S CA 1.268 59.541 58.200 0.121 0.000 1.042 1261 S CB -0.775 62.492 63.200 0.112 0.000 0.915 1261 S HN 0.465 nan 8.310 nan 0.000 0.439 1262 F N 3.078 123.042 119.950 0.022 0.000 2.015 1262 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 1262 F C 2.210 178.002 175.800 -0.013 0.000 1.141 1262 F CA 1.600 59.604 58.000 0.006 0.000 1.192 1262 F CB -1.173 37.827 39.000 0.001 0.000 0.957 1262 F HN 0.004 nan 8.300 nan 0.000 0.491 1263 V N 1.546 121.310 119.914 -0.249 0.000 2.233 1263 V HA -0.461 3.659 4.120 0.000 0.000 0.252 1263 V C 2.420 178.324 176.094 -0.316 0.000 1.063 1263 V CA 2.438 64.454 62.300 -0.473 0.000 1.032 1263 V CB -1.176 30.314 31.823 -0.556 0.000 0.645 1263 V HN 0.468 nan 8.190 nan 0.000 0.446 1264 N N 0.106 118.732 118.700 -0.123 0.000 2.036 1264 N HA -0.250 4.490 4.740 0.000 0.000 0.195 1264 N C 1.740 177.250 175.510 -0.001 0.000 1.037 1264 N CA 2.072 55.111 53.050 -0.019 0.000 0.855 1264 N CB -0.588 37.920 38.487 0.035 0.000 1.033 1264 N HN 0.670 nan 8.380 nan 0.000 0.423 1265 D N 1.334 121.717 120.400 -0.028 0.000 2.103 1265 D HA -0.133 4.507 4.640 0.000 0.000 0.190 1265 D C 1.990 178.262 176.300 -0.047 0.000 0.997 1265 D CA 1.238 55.230 54.000 -0.013 0.000 0.833 1265 D CB -0.331 40.477 40.800 0.013 0.000 0.961 1265 D HN 0.008 nan 8.370 nan 0.000 0.447 1266 V N 0.372 120.168 119.914 -0.197 0.000 2.332 1266 V HA -0.218 3.902 4.120 0.000 0.000 0.248 1266 V C 2.384 178.425 176.094 -0.090 0.000 1.055 1266 V CA 1.928 64.100 62.300 -0.212 0.000 1.038 1266 V CB -0.951 30.596 31.823 -0.459 0.000 0.651 1266 V HN 0.265 nan 8.190 nan 0.000 0.450 1267 F N 1.377 121.199 119.950 -0.214 0.000 2.043 1267 F HA -0.268 4.259 4.527 0.000 0.000 0.297 1267 F C 2.540 178.284 175.800 -0.093 0.000 1.121 1267 F CA 2.386 60.300 58.000 -0.143 0.000 1.199 1267 F CB -0.239 38.697 39.000 -0.107 0.000 0.968 1267 F HN 0.157 nan 8.300 nan 0.000 0.478 1268 E N -0.061 120.379 120.200 0.400 0.000 2.187 1268 E HA -0.269 4.081 4.350 0.000 0.000 0.199 1268 E C 2.190 178.832 176.600 0.071 0.000 1.004 1268 E CA 1.595 58.146 56.400 0.252 0.000 0.813 1268 E CB -0.177 29.613 29.700 0.150 0.000 0.736 1268 E HN 0.539 nan 8.360 nan 0.000 0.468 1269 R N 0.307 120.816 120.500 0.014 0.000 2.055 1269 R HA -0.012 4.328 4.340 0.000 0.000 0.226 1269 R C 2.516 178.774 176.300 -0.069 0.000 1.135 1269 R CA 0.976 57.062 56.100 -0.023 0.000 0.959 1269 R CB -0.426 29.859 30.300 -0.024 0.000 0.854 1269 R HN 0.164 nan 8.270 nan 0.000 0.431 1270 I N 1.375 121.874 120.570 -0.117 0.000 2.151 1270 I HA -0.319 3.851 4.170 0.000 0.000 0.243 1270 I C 2.719 178.723 176.117 -0.188 0.000 1.080 1270 I CA 1.463 62.667 61.300 -0.160 0.000 1.339 1270 I CB -0.514 37.357 38.000 -0.215 0.000 1.039 1270 I HN 0.232 nan 8.210 nan 0.000 0.409 1271 A N 0.967 123.645 122.820 -0.236 0.000 1.865 1271 A HA -0.150 4.170 4.320 0.000 0.000 0.217 1271 A C 2.430 179.938 177.584 -0.126 0.000 1.191 1271 A CA 2.033 53.941 52.037 -0.214 0.000 0.623 1271 A CB -1.523 17.362 19.000 -0.191 0.000 0.826 1271 A HN 0.461 nan 8.150 nan 0.000 0.444 1272 G N -0.526 108.228 108.800 -0.076 0.000 2.587 1272 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 1272 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 1272 G C 1.407 176.249 174.900 -0.096 0.000 1.240 1272 G CA 1.135 46.200 45.100 -0.059 0.000 0.794 1272 G HN 0.430 nan 8.290 nan 0.000 0.580 1273 E N 0.804 120.951 120.200 -0.089 0.000 2.136 1273 E HA -0.220 4.130 4.350 0.000 0.000 0.202 1273 E C 2.910 179.420 176.600 -0.151 0.000 1.019 1273 E CA 1.286 57.626 56.400 -0.100 0.000 0.819 1273 E CB -0.701 28.955 29.700 -0.074 0.000 0.739 1273 E HN 0.347 nan 8.360 nan 0.000 0.458 1274 A N 0.606 123.333 122.820 -0.155 0.000 1.841 1274 A HA -0.231 4.089 4.320 0.000 0.000 0.216 1274 A C 2.440 179.886 177.584 -0.230 0.000 1.199 1274 A CA 2.454 54.385 52.037 -0.176 0.000 0.621 1274 A CB -1.119 17.777 19.000 -0.173 0.000 0.835 1274 A HN 0.315 nan 8.150 nan 0.000 0.445 1275 S N -0.561 115.004 115.700 -0.226 0.000 2.380 1275 S HA -0.310 4.160 4.470 0.000 0.000 0.229 1275 S C 2.210 176.559 174.600 -0.419 0.000 1.050 1275 S CA 2.154 60.175 58.200 -0.300 0.000 1.100 1275 S CB -0.402 62.687 63.200 -0.184 0.000 0.984 1275 S HN 0.603 nan 8.310 nan 0.000 0.434 1276 R N -0.073 120.216 120.500 -0.352 0.000 2.073 1276 R HA -0.048 4.292 4.340 0.000 0.000 0.234 1276 R C 2.395 178.138 176.300 -0.928 0.000 1.134 1276 R CA 1.521 57.271 56.100 -0.583 0.000 0.952 1276 R CB -0.749 29.222 30.300 -0.548 0.000 0.850 1276 R HN 0.396 nan 8.270 nan 0.000 0.433 1277 L N 1.049 121.905 121.223 -0.611 0.000 2.051 1277 L HA -0.229 4.111 4.340 0.000 0.000 0.214 1277 L C 2.231 178.959 176.870 -0.236 0.000 1.076 1277 L CA 2.112 56.734 54.840 -0.364 0.000 0.758 1277 L CB -0.764 41.191 42.059 -0.173 0.000 0.890 1277 L HN 0.200 nan 8.230 nan 0.000 0.433 1278 A N -1.582 121.078 122.820 -0.267 0.000 1.858 1278 A HA -0.244 4.076 4.320 0.000 0.000 0.216 1278 A C 2.192 179.706 177.584 -0.116 0.000 1.190 1278 A CA 1.745 53.662 52.037 -0.200 0.000 0.617 1278 A CB -0.906 17.922 19.000 -0.286 0.000 0.827 1278 A HN 0.642 nan 8.150 nan 0.000 0.443 1279 H N -1.128 117.866 119.070 -0.127 0.000 2.253 1279 H HA -0.178 4.378 4.556 -0.000 0.000 0.296 1279 H C 2.019 177.406 175.328 0.099 0.000 1.067 1279 H CA 1.731 57.760 56.048 -0.030 0.000 1.245 1279 H CB -1.184 28.554 29.762 -0.039 0.000 1.364 1279 H HN 0.741 nan 8.280 nan 0.000 0.494 1280 Y N 0.759 121.137 120.300 0.130 0.000 2.221 1280 Y HA -0.255 4.295 4.550 0.000 0.000 0.280 1280 Y C 1.363 177.289 175.900 0.043 0.000 1.225 1280 Y CA 0.770 58.908 58.100 0.064 0.000 1.191 1280 Y CB -0.160 38.323 38.460 0.038 0.000 0.964 1280 Y HN 0.267 nan 8.280 nan 0.000 0.530 1281 N N 0.304 119.116 118.700 0.187 0.000 2.380 1281 N HA 0.062 4.803 4.740 0.000 0.000 0.255 1281 N C -0.271 175.287 175.510 0.080 0.000 1.158 1281 N CA 0.065 53.178 53.050 0.105 0.000 0.878 1281 N CB 0.358 38.885 38.487 0.067 0.000 1.138 1281 N HN 0.284 nan 8.380 nan 0.000 0.509 1282 K N 0.483 120.944 120.400 0.102 0.000 3.010 1282 K HA -0.219 4.101 4.320 0.000 0.000 0.255 1282 K C -0.334 176.304 176.600 0.063 0.000 0.929 1282 K CA 0.779 57.117 56.287 0.084 0.000 0.687 1282 K CB -0.631 31.904 32.500 0.058 0.000 1.304 1282 K HN 0.157 nan 8.250 nan 0.000 0.479 1283 R N -0.002 120.531 120.500 0.054 0.000 2.474 1283 R HA 0.183 4.523 4.340 0.000 0.000 0.295 1283 R C 1.258 177.568 176.300 0.017 0.000 0.980 1283 R CA -0.225 55.887 56.100 0.020 0.000 0.934 1283 R CB 1.482 31.778 30.300 -0.007 0.000 1.101 1283 R HN 0.239 nan 8.270 nan 0.000 0.469 1284 S N -0.898 114.808 115.700 0.010 0.000 2.511 1284 S HA 0.070 4.540 4.470 0.000 0.000 0.214 1284 S C 0.429 175.015 174.600 -0.024 0.000 0.997 1284 S CA -0.172 58.034 58.200 0.010 0.000 0.908 1284 S CB 0.324 63.539 63.200 0.025 0.000 0.803 1284 S HN 0.515 nan 8.310 nan 0.000 0.504 1285 T N 2.164 116.699 114.554 -0.032 0.000 2.895 1285 T HA 0.649 4.999 4.350 0.000 0.000 0.283 1285 T C -0.452 174.209 174.700 -0.066 0.000 1.014 1285 T CA -0.617 61.458 62.100 -0.042 0.000 1.037 1285 T CB 1.615 70.468 68.868 -0.026 0.000 1.006 1285 T HN 0.182 nan 8.240 nan 0.000 0.468 1286 I N 3.307 123.832 120.570 -0.075 0.000 2.330 1286 I HA 0.340 4.510 4.170 0.000 0.000 0.289 1286 I C 0.881 176.954 176.117 -0.074 0.000 1.001 1286 I CA -0.510 60.734 61.300 -0.093 0.000 1.193 1286 I CB 1.270 39.203 38.000 -0.111 0.000 1.345 1286 I HN 0.825 nan 8.210 nan 0.000 0.461 1287 T N 0.493 115.006 114.554 -0.068 0.000 2.919 1287 T HA 0.233 4.583 4.350 0.000 0.000 0.282 1287 T C 1.223 175.883 174.700 -0.066 0.000 1.020 1287 T CA -0.266 61.800 62.100 -0.055 0.000 0.994 1287 T CB 1.532 70.377 68.868 -0.037 0.000 1.180 1287 T HN 0.545 nan 8.240 nan 0.000 0.566 1288 S N -0.034 115.631 115.700 -0.058 0.000 2.440 1288 S HA -0.227 4.243 4.470 0.000 0.000 0.240 1288 S C 1.982 176.547 174.600 -0.058 0.000 1.014 1288 S CA 1.102 59.264 58.200 -0.064 0.000 0.980 1288 S CB -0.730 62.440 63.200 -0.049 0.000 0.775 1288 S HN 0.801 nan 8.310 nan 0.000 0.499 1289 R N 1.942 122.414 120.500 -0.047 0.000 2.073 1289 R HA -0.110 4.230 4.340 0.000 0.000 0.234 1289 R C 2.292 178.560 176.300 -0.053 0.000 1.134 1289 R CA 1.834 57.909 56.100 -0.042 0.000 0.952 1289 R CB -0.257 30.024 30.300 -0.032 0.000 0.850 1289 R HN 0.509 nan 8.270 nan 0.000 0.433 1290 E N 0.952 121.113 120.200 -0.066 0.000 2.015 1290 E HA -0.187 4.163 4.350 0.000 0.000 0.191 1290 E C 2.111 178.656 176.600 -0.091 0.000 0.991 1290 E CA 0.984 57.336 56.400 -0.081 0.000 0.802 1290 E CB -0.575 29.064 29.700 -0.103 0.000 0.759 1290 E HN 0.322 nan 8.360 nan 0.000 0.447 1291 I N 1.747 122.253 120.570 -0.106 0.000 2.285 1291 I HA -0.324 3.846 4.170 0.000 0.000 0.253 1291 I C 2.543 178.601 176.117 -0.097 0.000 1.104 1291 I CA 1.504 62.731 61.300 -0.122 0.000 1.372 1291 I CB -1.033 36.888 38.000 -0.133 0.000 1.057 1291 I HN 0.271 nan 8.210 nan 0.000 0.431 1292 Q N 0.511 120.266 119.800 -0.075 0.000 1.946 1292 Q HA -0.155 4.185 4.340 0.000 0.000 0.199 1292 Q C 2.191 178.160 176.000 -0.052 0.000 0.979 1292 Q CA 2.403 58.171 55.803 -0.058 0.000 0.834 1292 Q CB -0.010 28.701 28.738 -0.045 0.000 0.899 1292 Q HN 0.409 nan 8.270 nan 0.000 0.431 1293 T N 1.519 116.045 114.554 -0.046 0.000 2.649 1293 T HA -0.312 4.038 4.350 0.000 0.000 0.268 1293 T C 1.776 176.450 174.700 -0.042 0.000 1.036 1293 T CA 1.617 63.696 62.100 -0.036 0.000 1.157 1293 T CB -0.747 68.103 68.868 -0.031 0.000 0.861 1293 T HN 0.524 nan 8.240 nan 0.000 0.445 1294 A N 1.078 123.861 122.820 -0.062 0.000 1.870 1294 A HA -0.183 4.137 4.320 0.000 0.000 0.219 1294 A C 2.611 180.160 177.584 -0.059 0.000 1.224 1294 A CA 2.315 54.309 52.037 -0.071 0.000 0.650 1294 A CB -1.366 17.573 19.000 -0.103 0.000 0.836 1294 A HN 0.367 nan 8.150 nan 0.000 0.454 1295 V N -0.269 119.607 119.914 -0.064 0.000 2.453 1295 V HA -0.290 3.830 4.120 0.000 0.000 0.252 1295 V C 2.662 178.738 176.094 -0.031 0.000 1.068 1295 V CA 2.417 64.686 62.300 -0.051 0.000 1.070 1295 V CB -0.836 30.956 31.823 -0.052 0.000 0.664 1295 V HN 0.523 nan 8.190 nan 0.000 0.461 1296 R N -0.911 119.572 120.500 -0.029 0.000 2.115 1296 R HA 0.023 4.363 4.340 0.000 0.000 0.226 1296 R C 2.219 178.512 176.300 -0.011 0.000 1.100 1296 R CA 0.991 57.080 56.100 -0.018 0.000 0.980 1296 R CB -0.163 30.126 30.300 -0.018 0.000 0.875 1296 R HN 0.432 nan 8.270 nan 0.000 0.445 1297 L N -0.018 121.197 121.223 -0.013 0.000 2.095 1297 L HA -0.132 4.208 4.340 0.000 0.000 0.204 1297 L C 2.177 179.045 176.870 -0.003 0.000 1.080 1297 L CA 0.597 55.434 54.840 -0.004 0.000 0.759 1297 L CB -0.241 41.817 42.059 -0.002 0.000 0.914 1297 L HN 0.198 nan 8.230 nan 0.000 0.439 1298 L N -0.291 120.926 121.223 -0.011 0.000 2.049 1298 L HA 0.053 4.393 4.340 0.000 0.000 0.203 1298 L C 0.981 177.854 176.870 0.004 0.000 1.074 1298 L CA 1.295 56.131 54.840 -0.006 0.000 0.749 1298 L CB -0.144 41.902 42.059 -0.021 0.000 0.907 1298 L HN -0.065 nan 8.230 nan 0.000 0.439 1299 L N 1.496 122.720 121.223 0.002 0.000 2.436 1299 L HA 0.320 4.660 4.340 0.000 0.000 0.265 1299 L C -2.016 174.864 176.870 0.017 0.000 1.168 1299 L CA -1.729 53.121 54.840 0.016 0.000 0.815 1299 L CB -0.084 41.986 42.059 0.018 0.000 1.109 1299 L HN 0.157 nan 8.230 nan 0.000 0.462 1300 P HA 0.251 nan 4.420 nan 0.000 0.289 1300 P C 0.285 177.600 177.300 0.025 0.000 1.293 1300 P CA -0.097 63.016 63.100 0.022 0.000 0.897 1300 P CB 1.792 33.508 31.700 0.025 0.000 1.166 1301 G N 2.666 111.477 108.800 0.017 0.000 2.674 1301 G HA2 -0.372 3.588 3.960 0.000 0.000 0.375 1301 G HA3 -0.372 3.588 3.960 0.000 0.000 0.375 1301 G C 1.140 176.052 174.900 0.020 0.000 1.175 1301 G CA 0.905 46.015 45.100 0.016 0.000 0.925 1301 G HN 0.571 nan 8.290 nan 0.000 0.606 1302 E N 0.202 120.430 120.200 0.047 0.000 2.118 1302 E HA -0.041 4.309 4.350 0.000 0.000 0.195 1302 E C 2.851 179.554 176.600 0.170 0.000 0.992 1302 E CA 1.010 57.470 56.400 0.100 0.000 0.804 1302 E CB -0.357 29.448 29.700 0.175 0.000 0.741 1302 E HN 0.533 nan 8.360 nan 0.000 0.458 1303 L N 0.317 121.615 121.223 0.125 0.000 2.042 1303 L HA -0.225 4.115 4.340 0.000 0.000 0.210 1303 L C 2.442 179.365 176.870 0.089 0.000 1.076 1303 L CA 1.367 56.278 54.840 0.117 0.000 0.749 1303 L CB -0.409 41.696 42.059 0.077 0.000 0.893 1303 L HN 0.097 nan 8.230 nan 0.000 0.432 1304 A N -0.407 122.440 122.820 0.045 0.000 1.873 1304 A HA -0.184 4.136 4.320 0.000 0.000 0.215 1304 A C 2.269 179.849 177.584 -0.007 0.000 1.186 1304 A CA 1.328 53.374 52.037 0.015 0.000 0.616 1304 A CB -0.332 18.669 19.000 0.001 0.000 0.823 1304 A HN 0.255 nan 8.150 nan 0.000 0.442 1305 K N -0.732 119.643 120.400 -0.042 0.000 2.044 1305 K HA -0.210 4.110 4.320 0.000 0.000 0.210 1305 K C 1.965 178.463 176.600 -0.169 0.000 1.049 1305 K CA 1.751 57.961 56.287 -0.127 0.000 0.927 1305 K CB -0.499 31.880 32.500 -0.201 0.000 0.713 1305 K HN 0.642 nan 8.250 nan 0.000 0.443 1306 H N 0.045 119.113 119.070 -0.004 0.000 2.333 1306 H HA 0.025 4.581 4.556 -0.000 0.000 0.302 1306 H C 2.218 177.541 175.328 -0.008 0.000 1.075 1306 H CA 1.213 57.258 56.048 -0.004 0.000 1.348 1306 H CB -0.204 29.557 29.762 -0.002 0.000 1.393 1306 H HN 0.239 nan 8.280 nan 0.000 0.509 1307 A N 1.025 123.909 122.820 0.107 0.000 1.873 1307 A HA -0.184 4.136 4.320 0.000 0.000 0.218 1307 A C 2.846 180.439 177.584 0.014 0.000 1.193 1307 A CA 2.201 54.266 52.037 0.047 0.000 0.629 1307 A CB -1.099 17.916 19.000 0.024 0.000 0.826 1307 A HN 0.204 nan 8.150 nan 0.000 0.447 1308 V N -0.358 119.554 119.914 -0.003 0.000 2.252 1308 V HA -0.287 3.833 4.120 0.000 0.000 0.249 1308 V C 2.767 178.854 176.094 -0.012 0.000 1.056 1308 V CA 2.501 64.790 62.300 -0.018 0.000 1.022 1308 V CB -1.138 30.668 31.823 -0.029 0.000 0.641 1308 V HN 0.694 nan 8.190 nan 0.000 0.445 1309 S N -0.671 115.025 115.700 -0.007 0.000 2.398 1309 S HA -0.280 4.190 4.470 0.000 0.000 0.220 1309 S C 2.050 176.659 174.600 0.014 0.000 1.038 1309 S CA 1.984 60.186 58.200 0.003 0.000 1.080 1309 S CB -0.470 62.739 63.200 0.016 0.000 1.039 1309 S HN 0.664 nan 8.310 nan 0.000 0.419 1310 E N 0.160 120.378 120.200 0.030 0.000 2.164 1310 E HA -0.194 4.156 4.350 0.000 0.000 0.206 1310 E C 2.087 178.688 176.600 0.003 0.000 1.032 1310 E CA 1.403 57.816 56.400 0.021 0.000 0.832 1310 E CB -0.925 28.790 29.700 0.025 0.000 0.742 1310 E HN 0.676 nan 8.360 nan 0.000 0.460 1311 G N 0.498 109.293 108.800 -0.007 0.000 2.414 1311 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 1311 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 1311 G C 1.687 176.576 174.900 -0.018 0.000 1.188 1311 G CA 1.400 46.486 45.100 -0.024 0.000 0.783 1311 G HN 0.221 nan 8.290 nan 0.000 0.537 1312 T N 0.680 115.227 114.554 -0.012 0.000 2.684 1312 T HA -0.125 4.225 4.350 0.000 0.000 0.267 1312 T C 2.135 176.838 174.700 0.006 0.000 1.036 1312 T CA 1.584 63.681 62.100 -0.005 0.000 1.148 1312 T CB -0.213 68.652 68.868 -0.006 0.000 0.863 1312 T HN 0.364 nan 8.240 nan 0.000 0.436 1313 K N 1.194 121.599 120.400 0.008 0.000 1.980 1313 K HA -0.226 4.094 4.320 0.000 0.000 0.223 1313 K C 2.572 179.187 176.600 0.024 0.000 1.052 1313 K CA 1.740 58.037 56.287 0.016 0.000 0.974 1313 K CB -0.629 31.881 32.500 0.017 0.000 0.734 1313 K HN 0.245 nan 8.250 nan 0.000 0.447 1314 A N 0.620 123.451 122.820 0.017 0.000 1.954 1314 A HA -0.226 4.094 4.320 0.000 0.000 0.222 1314 A C 2.330 179.940 177.584 0.044 0.000 1.199 1314 A CA 2.341 54.391 52.037 0.022 0.000 0.657 1314 A CB -1.022 17.974 19.000 -0.007 0.000 0.823 1314 A HN 0.291 nan 8.150 nan 0.000 0.463 1315 V N 0.210 120.141 119.914 0.027 0.000 2.216 1315 V HA -0.289 3.831 4.120 0.000 0.000 0.243 1315 V C 3.071 179.242 176.094 0.129 0.000 1.044 1315 V CA 2.860 65.196 62.300 0.061 0.000 0.995 1315 V CB -1.440 30.398 31.823 0.024 0.000 0.633 1315 V HN 0.889 nan 8.190 nan 0.000 0.446 1316 T N -0.194 114.405 114.554 0.075 0.000 2.653 1316 T HA -0.396 3.954 4.350 0.000 0.000 0.268 1316 T C 1.809 176.549 174.700 0.067 0.000 1.035 1316 T CA 2.300 64.437 62.100 0.062 0.000 1.154 1316 T CB -0.570 68.319 68.868 0.034 0.000 0.862 1316 T HN 0.445 nan 8.240 nan 0.000 0.441 1317 K N 0.425 120.867 120.400 0.071 0.000 2.074 1317 K HA -0.211 4.109 4.320 0.000 0.000 0.209 1317 K C 2.198 178.854 176.600 0.093 0.000 1.048 1317 K CA 1.757 58.084 56.287 0.066 0.000 0.926 1317 K CB -0.798 31.741 32.500 0.064 0.000 0.713 1317 K HN 0.637 nan 8.250 nan 0.000 0.444 1318 Y N 0.346 120.645 120.300 -0.002 0.000 2.243 1318 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 1318 Y C 2.294 178.192 175.900 -0.003 0.000 1.124 1318 Y CA 1.893 59.991 58.100 -0.002 0.000 1.159 1318 Y CB -0.648 37.810 38.460 -0.004 0.000 1.008 1318 Y HN 0.115 nan 8.280 nan 0.000 0.527 1319 T N -0.107 114.513 114.554 0.110 0.000 2.759 1319 T HA -0.142 4.208 4.350 0.000 0.000 0.269 1319 T C 1.071 175.720 174.700 -0.086 0.000 1.042 1319 T CA 1.402 63.502 62.100 -0.000 0.000 1.140 1319 T CB -0.618 68.298 68.868 0.081 0.000 0.864 1319 T HN 0.466 nan 8.240 nan 0.000 0.455 1320 S N 0.012 115.680 115.700 -0.054 0.000 3.700 1320 S HA 0.705 5.175 4.470 0.000 0.000 0.192 1320 S C 0.411 174.967 174.600 -0.074 0.000 1.430 1320 S CA -0.093 58.075 58.200 -0.053 0.000 0.999 1320 S CB 0.665 63.852 63.200 -0.021 0.000 1.411 1320 S HN 0.410 nan 8.310 nan 0.000 0.491 1321 A N 1.271 124.018 122.820 -0.122 0.000 2.692 1321 A HA 0.517 4.837 4.320 0.000 0.000 0.175 1321 A C 0.148 177.661 177.584 -0.120 0.000 1.537 1321 A CA 0.044 52.013 52.037 -0.114 0.000 1.134 1321 A CB 0.544 19.471 19.000 -0.123 0.000 1.419 1321 A HN 0.682 nan 8.150 nan 0.000 0.514 1322 K N 0.000 120.315 120.400 -0.142 0.000 2.780 1322 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1322 K CA 0.000 56.219 56.287 -0.112 0.000 0.838 1322 K CB 0.000 32.432 32.500 -0.114 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543