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 1nlx_1_E DATA FIRST_RESID 1204 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 1204 A HA 0.000 nan 4.320 nan 0.000 0.244 1204 A C 0.000 177.585 177.584 0.001 0.000 1.274 1204 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1204 A CB 0.000 19.000 19.000 0.001 0.000 0.831 1205 T N 1.017 115.571 114.554 0.001 0.000 3.065 1205 T HA 0.121 4.471 4.350 -0.000 0.000 0.252 1205 T C 1.578 176.279 174.700 0.003 0.000 1.099 1205 T CA 1.644 63.743 62.100 -0.000 0.000 1.063 1205 T CB -0.040 68.828 68.868 -0.001 0.000 0.948 1205 T HN 0.539 nan 8.240 nan 0.000 0.506 1206 T N 1.728 116.285 114.554 0.005 0.000 2.812 1206 T HA -0.054 4.296 4.350 -0.000 0.000 0.264 1206 T C 1.914 176.620 174.700 0.010 0.000 1.042 1206 T CA 0.903 63.008 62.100 0.008 0.000 1.140 1206 T CB -0.139 68.734 68.868 0.008 0.000 0.870 1206 T HN 0.204 nan 8.240 nan 0.000 0.445 1207 E N 1.483 121.689 120.200 0.009 0.000 2.085 1207 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 1207 E C 2.127 178.734 176.600 0.011 0.000 0.994 1207 E CA 1.331 57.738 56.400 0.011 0.000 0.801 1207 E CB -0.230 29.475 29.700 0.008 0.000 0.743 1207 E HN 0.614 nan 8.360 nan 0.000 0.453 1208 E N -0.283 119.921 120.200 0.006 0.000 2.051 1208 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 1208 E C 2.118 178.723 176.600 0.008 0.000 0.991 1208 E CA 1.259 57.660 56.400 0.002 0.000 0.799 1208 E CB -0.009 29.688 29.700 -0.005 0.000 0.748 1208 E HN 0.343 nan 8.360 nan 0.000 0.449 1209 Q N 0.387 120.193 119.800 0.009 0.000 2.030 1209 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 1209 Q C 2.266 178.282 176.000 0.026 0.000 0.986 1209 Q CA 1.740 57.552 55.803 0.015 0.000 0.843 1209 Q CB -0.206 28.540 28.738 0.014 0.000 0.904 1209 Q HN 0.116 nan 8.270 nan 0.000 0.420 1210 K N 0.874 121.290 120.400 0.027 0.000 2.044 1210 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 1210 K C 2.042 178.670 176.600 0.046 0.000 1.049 1210 K CA 1.165 57.473 56.287 0.035 0.000 0.927 1210 K CB -0.144 32.374 32.500 0.030 0.000 0.713 1210 K HN 0.150 nan 8.250 nan 0.000 0.443 1211 L N 0.965 122.211 121.223 0.040 0.000 2.083 1211 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 1211 L C 2.362 179.272 176.870 0.067 0.000 1.083 1211 L CA 0.651 55.520 54.840 0.049 0.000 0.752 1211 L CB -0.384 41.694 42.059 0.031 0.000 0.899 1211 L HN 0.270 nan 8.230 nan 0.000 0.433 1212 I N -0.345 120.255 120.570 0.051 0.000 2.226 1212 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 1212 I C 2.568 178.745 176.117 0.100 0.000 1.100 1212 I CA 1.256 62.591 61.300 0.060 0.000 1.374 1212 I CB -1.104 36.913 38.000 0.027 0.000 1.057 1212 I HN 0.317 nan 8.210 nan 0.000 0.413 1213 E N 1.181 121.433 120.200 0.087 0.000 2.058 1213 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 1213 E C 1.788 178.469 176.600 0.135 0.000 0.997 1213 E CA 1.282 57.743 56.400 0.102 0.000 0.801 1213 E CB -0.455 29.291 29.700 0.076 0.000 0.746 1213 E HN 0.489 nan 8.360 nan 0.000 0.450 1214 D N 0.609 121.084 120.400 0.126 0.000 2.104 1214 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 1214 D C 2.213 178.643 176.300 0.216 0.000 0.994 1214 D CA 0.837 54.924 54.000 0.144 0.000 0.830 1214 D CB -0.406 40.463 40.800 0.114 0.000 0.959 1214 D HN 0.003 nan 8.370 nan 0.000 0.452 1215 V N 1.329 121.390 119.914 0.245 0.000 2.255 1215 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 1215 V C 2.256 178.652 176.094 0.503 0.000 1.051 1215 V CA 2.001 64.534 62.300 0.389 0.000 1.018 1215 V CB -0.664 31.377 31.823 0.365 0.000 0.641 1215 V HN 0.162 nan 8.190 nan 0.000 0.445 1216 N N 0.223 119.164 118.700 0.402 0.000 2.104 1216 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 1216 N C 1.730 177.492 175.510 0.419 0.000 1.024 1216 N CA 1.708 55.038 53.050 0.467 0.000 0.853 1216 N CB -0.355 38.320 38.487 0.313 0.000 1.008 1216 N HN 0.439 nan 8.380 nan 0.000 0.424 1217 A N -0.359 122.634 122.820 0.289 0.000 1.883 1217 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 1217 A C 2.366 180.094 177.584 0.240 0.000 1.186 1217 A CA 2.113 54.278 52.037 0.214 0.000 0.624 1217 A CB -1.054 18.041 19.000 0.159 0.000 0.822 1217 A HN 0.384 nan 8.150 nan 0.000 0.444 1218 S N -0.974 114.912 115.700 0.310 0.000 2.368 1218 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 1218 S C 1.676 176.551 174.600 0.458 0.000 1.030 1218 S CA 1.495 59.902 58.200 0.346 0.000 0.999 1218 S CB -0.546 62.877 63.200 0.372 0.000 0.844 1218 S HN 0.635 nan 8.310 nan 0.000 0.459 1219 F N 2.887 123.044 119.950 0.345 0.000 2.046 1219 F HA -0.091 4.436 4.527 0.000 0.000 0.297 1219 F C 2.357 178.200 175.800 0.071 0.000 1.123 1219 F CA 1.509 59.524 58.000 0.025 0.000 1.199 1219 F CB -0.599 38.417 39.000 0.025 0.000 0.972 1219 F HN -0.042 nan 8.300 nan 0.000 0.474 1220 R N 0.726 121.186 120.500 -0.067 0.000 2.105 1220 R HA -0.065 4.275 4.340 -0.000 0.000 0.239 1220 R C 2.351 178.597 176.300 -0.089 0.000 1.135 1220 R CA 1.523 57.496 56.100 -0.211 0.000 0.967 1220 R CB -1.207 29.078 30.300 -0.026 0.000 0.861 1220 R HN 0.429 nan 8.270 nan 0.000 0.442 1221 A N -0.152 122.684 122.820 0.025 0.000 1.873 1221 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 1221 A C 2.316 179.925 177.584 0.041 0.000 1.186 1221 A CA 1.704 53.764 52.037 0.039 0.000 0.616 1221 A CB -1.004 18.039 19.000 0.072 0.000 0.823 1221 A HN 0.406 nan 8.150 nan 0.000 0.442 1222 A N -0.581 122.286 122.820 0.078 0.000 1.902 1222 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 1222 A C 2.265 179.980 177.584 0.217 0.000 1.181 1222 A CA 1.857 53.940 52.037 0.076 0.000 0.623 1222 A CB -0.578 18.384 19.000 -0.062 0.000 0.818 1222 A HN 0.530 nan 8.150 nan 0.000 0.443 1223 M N -0.621 119.082 119.600 0.172 0.000 2.108 1223 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 1223 M C 2.531 178.861 176.300 0.051 0.000 1.066 1223 M CA 1.551 56.903 55.300 0.087 0.000 1.107 1223 M CB -0.470 31.973 32.600 -0.262 0.000 1.356 1223 M HN 0.519 nan 8.290 nan 0.000 0.406 1224 A N -0.337 122.485 122.820 0.003 0.000 1.940 1224 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 1224 A C 2.074 179.656 177.584 -0.003 0.000 1.176 1224 A CA 2.237 54.270 52.037 -0.005 0.000 0.631 1224 A CB -1.200 17.795 19.000 -0.008 0.000 0.814 1224 A HN 0.480 nan 8.150 nan 0.000 0.446 1225 T N -0.881 113.679 114.554 0.009 0.000 2.897 1225 T HA -0.110 4.240 4.350 -0.000 0.000 0.271 1225 T C 1.796 176.476 174.700 -0.033 0.000 1.084 1225 T CA 1.840 63.933 62.100 -0.011 0.000 1.123 1225 T CB -0.342 68.518 68.868 -0.013 0.000 0.865 1225 T HN 0.524 nan 8.240 nan 0.000 0.496 1226 T N 0.741 115.272 114.554 -0.038 0.000 3.088 1226 T HA 0.304 4.654 4.350 -0.000 0.000 0.259 1226 T C 2.093 176.732 174.700 -0.101 0.000 1.122 1226 T CA 0.630 62.658 62.100 -0.120 0.000 1.095 1226 T CB -0.328 68.382 68.868 -0.263 0.000 0.930 1226 T HN 0.396 nan 8.240 nan 0.000 0.508 1227 A N 2.384 125.172 122.820 -0.054 0.000 1.863 1227 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 1227 A C 1.922 179.481 177.584 -0.042 0.000 1.233 1227 A CA 2.342 54.355 52.037 -0.039 0.000 0.655 1227 A CB -0.986 17.999 19.000 -0.025 0.000 0.839 1227 A HN 0.671 nan 8.150 nan 0.000 0.454 1228 N N -0.672 118.005 118.700 -0.039 0.000 2.461 1228 N HA 0.175 4.915 4.740 -0.000 0.000 0.188 1228 N C 0.256 175.742 175.510 -0.041 0.000 1.134 1228 N CA 0.221 53.251 53.050 -0.034 0.000 0.878 1228 N CB 0.075 38.546 38.487 -0.027 0.000 0.972 1228 N HN 0.528 nan 8.380 nan 0.000 0.456 1229 V N -0.725 119.154 119.914 -0.057 0.000 2.953 1229 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 1229 V C -2.235 173.823 176.094 -0.059 0.000 1.073 1229 V CA -2.013 60.251 62.300 -0.060 0.000 1.064 1229 V CB 0.920 32.695 31.823 -0.080 0.000 1.047 1229 V HN -0.078 nan 8.190 nan 0.000 0.478 1230 P HA 0.316 nan 4.420 nan 0.000 0.278 1230 P C -2.162 175.111 177.300 -0.045 0.000 1.238 1230 P CA -1.712 61.367 63.100 -0.036 0.000 0.794 1230 P CB 0.955 32.641 31.700 -0.024 0.000 0.955 1231 P HA -0.292 nan 4.420 nan 0.000 0.217 1231 P C 1.347 178.637 177.300 -0.016 0.000 1.162 1231 P CA 2.182 65.265 63.100 -0.028 0.000 0.901 1231 P CB -0.568 31.132 31.700 -0.002 0.000 0.793 1232 A N -0.459 122.359 122.820 -0.003 0.000 2.139 1232 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 1232 A C 1.808 179.400 177.584 0.013 0.000 1.159 1232 A CA 2.142 54.187 52.037 0.013 0.000 0.662 1232 A CB -0.891 18.115 19.000 0.011 0.000 0.796 1232 A HN 0.176 nan 8.150 nan 0.000 0.463 1233 D N -1.258 119.132 120.400 -0.018 0.000 2.422 1233 D HA 0.050 4.690 4.640 -0.000 0.000 0.218 1233 D C 1.653 177.913 176.300 -0.067 0.000 1.047 1233 D CA 0.421 54.403 54.000 -0.030 0.000 0.885 1233 D CB -0.201 40.574 40.800 -0.042 0.000 1.035 1233 D HN 0.392 nan 8.370 nan 0.000 0.502 1234 K N 0.524 120.843 120.400 -0.135 0.000 2.097 1234 K HA -0.263 4.057 4.320 -0.000 0.000 0.214 1234 K C 2.031 178.459 176.600 -0.287 0.000 1.052 1234 K CA 1.516 57.607 56.287 -0.326 0.000 0.932 1234 K CB -0.348 31.825 32.500 -0.544 0.000 0.716 1234 K HN 0.148 nan 8.250 nan 0.000 0.455 1235 Y N 1.823 122.005 120.300 -0.197 0.000 2.089 1235 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 1235 Y C 2.069 178.007 175.900 0.064 0.000 1.139 1235 Y CA 1.543 59.660 58.100 0.029 0.000 1.123 1235 Y CB -0.277 38.255 38.460 0.120 0.000 0.980 1235 Y HN -0.080 nan 8.280 nan 0.000 0.493 1236 K N -0.916 119.394 120.400 -0.150 0.000 2.152 1236 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 1236 K C 1.945 178.429 176.600 -0.193 0.000 1.048 1236 K CA 1.878 58.024 56.287 -0.234 0.000 0.933 1236 K CB -0.218 32.219 32.500 -0.104 0.000 0.721 1236 K HN 0.366 nan 8.250 nan 0.000 0.447 1237 T N 0.788 115.263 114.554 -0.132 0.000 2.701 1237 T HA -0.156 4.194 4.350 -0.000 0.000 0.263 1237 T C 1.438 176.065 174.700 -0.122 0.000 1.040 1237 T CA 1.347 63.379 62.100 -0.114 0.000 1.147 1237 T CB -0.393 68.416 68.868 -0.099 0.000 0.865 1237 T HN 0.252 nan 8.240 nan 0.000 0.426 1238 F N 2.245 122.063 119.950 -0.220 0.000 2.069 1238 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 1238 F C 2.474 178.169 175.800 -0.176 0.000 1.113 1238 F CA 1.570 59.469 58.000 -0.169 0.000 1.214 1238 F CB -0.373 38.583 39.000 -0.074 0.000 0.978 1238 F HN 0.067 nan 8.300 nan 0.000 0.474 1239 E N 0.570 120.466 120.200 -0.507 0.000 2.070 1239 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 1239 E C 2.327 178.701 176.600 -0.375 0.000 1.004 1239 E CA 1.370 57.439 56.400 -0.551 0.000 0.805 1239 E CB -0.500 28.877 29.700 -0.539 0.000 0.744 1239 E HN 0.521 nan 8.360 nan 0.000 0.451 1240 A N 1.204 123.852 122.820 -0.286 0.000 1.858 1240 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 1240 A C 2.415 179.883 177.584 -0.193 0.000 1.190 1240 A CA 2.295 54.213 52.037 -0.197 0.000 0.617 1240 A CB -0.760 18.150 19.000 -0.150 0.000 0.827 1240 A HN 0.361 nan 8.150 nan 0.000 0.443 1241 A N -1.549 121.144 122.820 -0.213 0.000 1.902 1241 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 1241 A C 2.049 179.542 177.584 -0.151 0.000 1.181 1241 A CA 1.697 53.639 52.037 -0.159 0.000 0.623 1241 A CB -0.674 18.248 19.000 -0.131 0.000 0.818 1241 A HN 0.627 nan 8.150 nan 0.000 0.443 1242 F N 1.349 120.989 119.950 -0.517 0.000 2.206 1242 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 1242 F C 2.437 178.072 175.800 -0.276 0.000 1.090 1242 F CA 1.927 59.637 58.000 -0.483 0.000 1.323 1242 F CB -0.806 37.625 39.000 -0.948 0.000 1.028 1242 F HN 0.199 nan 8.300 nan 0.000 0.492 1243 T N 0.156 114.530 114.554 -0.299 0.000 2.759 1243 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 1243 T C 2.209 176.762 174.700 -0.245 0.000 1.042 1243 T CA 1.546 63.475 62.100 -0.286 0.000 1.140 1243 T CB -0.606 68.158 68.868 -0.173 0.000 0.864 1243 T HN 0.094 nan 8.240 nan 0.000 0.455 1244 V N 2.304 122.107 119.914 -0.184 0.000 2.216 1244 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 1244 V C 2.776 178.796 176.094 -0.123 0.000 1.044 1244 V CA 2.183 64.408 62.300 -0.125 0.000 0.995 1244 V CB -1.194 30.576 31.823 -0.088 0.000 0.633 1244 V HN 0.629 nan 8.190 nan 0.000 0.446 1245 S N -0.113 115.517 115.700 -0.116 0.000 2.419 1245 S HA -0.227 4.243 4.470 -0.000 0.000 0.235 1245 S C 2.000 176.536 174.600 -0.107 0.000 1.019 1245 S CA 1.721 59.880 58.200 -0.069 0.000 0.982 1245 S CB -0.676 62.529 63.200 0.009 0.000 0.789 1245 S HN 0.488 nan 8.310 nan 0.000 0.490 1246 S N 2.312 117.832 115.700 -0.300 0.000 2.359 1246 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 1246 S C 1.912 176.497 174.600 -0.025 0.000 1.035 1246 S CA 1.384 59.432 58.200 -0.253 0.000 1.018 1246 S CB -0.319 62.509 63.200 -0.620 0.000 0.876 1246 S HN 0.611 nan 8.310 nan 0.000 0.448 1247 K N 0.846 121.211 120.400 -0.058 0.000 2.074 1247 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 1247 K C 2.414 179.020 176.600 0.011 0.000 1.048 1247 K CA 1.176 57.459 56.287 -0.006 0.000 0.926 1247 K CB -0.195 32.286 32.500 -0.030 0.000 0.713 1247 K HN 0.219 nan 8.250 nan 0.000 0.444 1248 R N 1.449 121.950 120.500 0.002 0.000 2.080 1248 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 1248 R C 1.788 178.109 176.300 0.035 0.000 1.137 1248 R CA 2.049 58.159 56.100 0.016 0.000 0.943 1248 R CB -0.257 30.052 30.300 0.015 0.000 0.846 1248 R HN 0.304 nan 8.270 nan 0.000 0.431 1249 N N 0.172 118.904 118.700 0.055 0.000 2.061 1249 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 1249 N C 1.764 177.311 175.510 0.062 0.000 1.030 1249 N CA 1.189 54.286 53.050 0.078 0.000 0.856 1249 N CB -0.156 38.412 38.487 0.135 0.000 1.023 1249 N HN 0.096 nan 8.380 nan 0.000 0.424 1250 L N 1.171 122.435 121.223 0.068 0.000 2.083 1250 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 1250 L C 2.199 179.084 176.870 0.025 0.000 1.083 1250 L CA 1.308 56.173 54.840 0.042 0.000 0.752 1250 L CB -0.686 41.416 42.059 0.071 0.000 0.899 1250 L HN 0.118 nan 8.230 nan 0.000 0.433 1251 A N -0.976 121.860 122.820 0.026 0.000 1.898 1251 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 1251 A C 1.970 179.564 177.584 0.015 0.000 1.181 1251 A CA 1.856 53.903 52.037 0.017 0.000 0.620 1251 A CB -0.831 18.177 19.000 0.014 0.000 0.819 1251 A HN 0.471 nan 8.150 nan 0.000 0.442 1252 D N 0.028 120.440 120.400 0.021 0.000 2.149 1252 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 1252 D C 2.190 178.499 176.300 0.015 0.000 0.990 1252 D CA 1.546 55.558 54.000 0.020 0.000 0.839 1252 D CB -0.239 40.578 40.800 0.029 0.000 0.948 1252 D HN 0.438 nan 8.370 nan 0.000 0.460 1253 A N 0.199 123.027 122.820 0.013 0.000 1.877 1253 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 1253 A C 2.402 179.986 177.584 -0.000 0.000 1.186 1253 A CA 1.160 53.199 52.037 0.003 0.000 0.620 1253 A CB -0.831 18.164 19.000 -0.008 0.000 0.822 1253 A HN 0.142 nan 8.150 nan 0.000 0.443 1254 V N 1.016 120.930 119.914 0.001 0.000 2.453 1254 V HA -0.263 3.857 4.120 -0.000 0.000 0.252 1254 V C 2.776 178.871 176.094 0.002 0.000 1.068 1254 V CA 2.458 64.758 62.300 0.000 0.000 1.070 1254 V CB -0.786 31.038 31.823 0.003 0.000 0.664 1254 V HN 0.821 nan 8.190 nan 0.000 0.461 1255 S N -1.789 113.914 115.700 0.004 0.000 2.497 1255 S HA 0.100 4.570 4.470 -0.000 0.000 0.221 1255 S C 1.728 176.330 174.600 0.004 0.000 1.037 1255 S CA -0.232 57.970 58.200 0.004 0.000 0.920 1255 S CB 0.096 63.300 63.200 0.006 0.000 0.800 1255 S HN 0.462 nan 8.310 nan 0.000 0.505 1256 K N 1.678 122.081 120.400 0.006 0.000 2.276 1256 K HA 0.429 4.749 4.320 -0.000 0.000 0.198 1256 K C 0.441 177.043 176.600 0.003 0.000 1.052 1256 K CA 0.865 57.156 56.287 0.006 0.000 0.984 1256 K CB 0.395 32.901 32.500 0.010 0.000 0.836 1256 K HN 0.395 nan 8.250 nan 0.000 0.490 1257 A N 2.413 125.233 122.820 0.001 0.000 3.307 1257 A HA 0.267 4.587 4.320 -0.000 0.000 0.289 1257 A C -2.201 175.379 177.584 -0.008 0.000 1.138 1257 A CA -0.869 51.166 52.037 -0.003 0.000 0.860 1257 A CB 0.754 19.752 19.000 -0.003 0.000 1.318 1257 A HN -0.149 nan 8.150 nan 0.000 0.551 1258 P HA -0.276 nan 4.420 nan 0.000 0.216 1258 P C 0.995 178.286 177.300 -0.014 0.000 1.150 1258 P CA 1.756 64.850 63.100 -0.010 0.000 0.843 1258 P CB 0.201 31.897 31.700 -0.006 0.000 0.787 1259 Q N -0.125 119.667 119.800 -0.014 0.000 2.234 1259 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 1259 Q C 2.125 178.110 176.000 -0.025 0.000 0.980 1259 Q CA 0.946 56.739 55.803 -0.017 0.000 0.869 1259 Q CB -1.710 27.019 28.738 -0.015 0.000 0.912 1259 Q HN 0.256 nan 8.270 nan 0.000 0.436 1260 L N -0.317 120.889 121.223 -0.028 0.000 2.395 1260 L HA 0.011 4.351 4.340 -0.000 0.000 0.218 1260 L C 1.638 178.474 176.870 -0.057 0.000 1.130 1260 L CA 0.745 55.561 54.840 -0.040 0.000 0.826 1260 L CB -0.082 41.957 42.059 -0.033 0.000 0.941 1260 L HN 0.076 nan 8.230 nan 0.000 0.451 1261 V N 1.718 121.604 119.914 -0.046 0.000 2.233 1261 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 1261 V C -0.094 175.961 176.094 -0.066 0.000 1.050 1261 V CA 2.388 64.654 62.300 -0.056 0.000 1.010 1261 V CB -2.027 29.777 31.823 -0.031 0.000 0.637 1261 V HN 0.424 nan 8.190 nan 0.000 0.444 1262 P HA -0.186 nan 4.420 nan 0.000 0.218 1262 P C 1.382 178.649 177.300 -0.055 0.000 1.148 1262 P CA 1.567 64.644 63.100 -0.038 0.000 0.822 1262 P CB -0.023 31.663 31.700 -0.024 0.000 0.784 1263 K N -0.758 119.601 120.400 -0.068 0.000 2.025 1263 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 1263 K C 2.222 178.744 176.600 -0.130 0.000 1.049 1263 K CA 0.856 57.093 56.287 -0.082 0.000 0.933 1263 K CB -0.740 31.713 32.500 -0.077 0.000 0.714 1263 K HN 0.013 nan 8.250 nan 0.000 0.438 1264 L N 1.958 123.076 121.223 -0.176 0.000 2.079 1264 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 1264 L C 1.962 178.593 176.870 -0.398 0.000 1.081 1264 L CA 1.832 56.474 54.840 -0.329 0.000 0.752 1264 L CB -0.730 41.122 42.059 -0.346 0.000 0.896 1264 L HN 0.215 nan 8.230 nan 0.000 0.433 1265 D N -1.233 119.045 120.400 -0.205 0.000 2.144 1265 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 1265 D C 2.079 178.397 176.300 0.030 0.000 0.984 1265 D CA 0.929 54.895 54.000 -0.058 0.000 0.834 1265 D CB 0.097 40.896 40.800 -0.002 0.000 0.955 1265 D HN 0.193 nan 8.370 nan 0.000 0.465 1266 E N -0.074 120.115 120.200 -0.018 0.000 2.106 1266 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 1266 E C 2.204 178.811 176.600 0.011 0.000 0.984 1266 E CA 0.511 56.915 56.400 0.007 0.000 0.806 1266 E CB -0.318 29.369 29.700 -0.022 0.000 0.750 1266 E HN 0.322 nan 8.360 nan 0.000 0.458 1267 V N -0.197 119.684 119.914 -0.054 0.000 2.548 1267 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 1267 V C 1.914 178.081 176.094 0.121 0.000 1.055 1267 V CA 1.238 63.477 62.300 -0.102 0.000 1.065 1267 V CB -0.521 31.112 31.823 -0.317 0.000 0.681 1267 V HN 0.310 nan 8.190 nan 0.000 0.462 1268 Y N 0.403 120.787 120.300 0.139 0.000 2.133 1268 Y HA -0.161 4.389 4.550 -0.000 0.000 0.287 1268 Y C 2.811 178.904 175.900 0.321 0.000 1.134 1268 Y CA 1.329 59.653 58.100 0.374 0.000 1.133 1268 Y CB -0.210 38.517 38.460 0.443 0.000 0.987 1268 Y HN 0.338 nan 8.280 nan 0.000 0.502 1269 N N 0.480 119.419 118.700 0.398 0.000 2.205 1269 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 1269 N C 1.847 177.461 175.510 0.173 0.000 1.015 1269 N CA 1.149 54.369 53.050 0.284 0.000 0.862 1269 N CB -0.477 38.119 38.487 0.182 0.000 0.986 1269 N HN 0.337 nan 8.380 nan 0.000 0.429 1270 A N 1.232 124.109 122.820 0.095 0.000 1.851 1270 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 1270 A C 2.429 179.971 177.584 -0.070 0.000 1.195 1270 A CA 2.250 54.296 52.037 0.015 0.000 0.622 1270 A CB -1.030 17.970 19.000 -0.000 0.000 0.831 1270 A HN 0.326 nan 8.150 nan 0.000 0.444 1271 A N -1.551 121.162 122.820 -0.178 0.000 1.858 1271 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 1271 A C 2.127 179.469 177.584 -0.402 0.000 1.190 1271 A CA 1.715 53.390 52.037 -0.603 0.000 0.617 1271 A CB -0.963 17.128 19.000 -1.515 0.000 0.827 1271 A HN 0.567 nan 8.150 nan 0.000 0.443 1272 Y N 0.786 121.097 120.300 0.018 0.000 2.165 1272 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 1272 Y C 2.579 178.580 175.900 0.170 0.000 1.155 1272 Y CA 1.734 60.020 58.100 0.309 0.000 1.164 1272 Y CB -0.357 38.302 38.460 0.332 0.000 0.978 1272 Y HN 0.329 nan 8.280 nan 0.000 0.513 1273 N N -0.359 118.485 118.700 0.240 0.000 2.188 1273 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 1273 N C 1.995 177.573 175.510 0.114 0.000 1.018 1273 N CA 1.190 54.344 53.050 0.174 0.000 0.858 1273 N CB -0.491 38.091 38.487 0.157 0.000 0.989 1273 N HN 0.373 nan 8.380 nan 0.000 0.426 1274 A N 1.089 123.878 122.820 -0.053 0.000 1.877 1274 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 1274 A C 2.362 179.902 177.584 -0.072 0.000 1.186 1274 A CA 1.943 53.855 52.037 -0.209 0.000 0.620 1274 A CB -0.748 17.851 19.000 -0.669 0.000 0.822 1274 A HN 0.316 nan 8.150 nan 0.000 0.443 1275 A N -0.184 122.624 122.820 -0.020 0.000 1.930 1275 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 1275 A C 1.790 179.372 177.584 -0.004 0.000 1.175 1275 A CA 1.999 54.009 52.037 -0.046 0.000 0.627 1275 A CB -0.657 18.294 19.000 -0.080 0.000 0.815 1275 A HN 0.556 nan 8.150 nan 0.000 0.443 1276 D N -0.846 119.592 120.400 0.064 0.000 2.149 1276 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 1276 D C 1.492 177.702 176.300 -0.150 0.000 0.990 1276 D CA 1.397 55.385 54.000 -0.020 0.000 0.839 1276 D CB -0.240 40.528 40.800 -0.052 0.000 0.948 1276 D HN 0.594 nan 8.370 nan 0.000 0.460 1277 H N -0.848 118.234 119.070 0.021 0.000 2.529 1277 H HA 0.472 5.028 4.556 0.000 0.000 0.277 1277 H C 0.177 175.502 175.328 -0.005 0.000 1.004 1277 H CA 0.304 56.357 56.048 0.007 0.000 1.167 1277 H CB 0.196 29.955 29.762 -0.005 0.000 1.445 1277 H HN 0.118 nan 8.280 nan 0.000 0.554 1278 A N 0.958 123.816 122.820 0.063 0.000 2.282 1278 A HA 0.651 4.971 4.320 -0.000 0.000 0.319 1278 A C 0.308 177.903 177.584 0.018 0.000 1.121 1278 A CA -0.262 51.793 52.037 0.029 0.000 0.836 1278 A CB 0.604 19.597 19.000 -0.011 0.000 1.146 1278 A HN 0.295 nan 8.150 nan 0.000 0.494 1279 A N 2.142 124.974 122.820 0.021 0.000 2.445 1279 A HA 0.496 4.816 4.320 -0.000 0.000 0.242 1279 A C -1.343 176.250 177.584 0.015 0.000 1.075 1279 A CA -0.874 51.176 52.037 0.022 0.000 0.777 1279 A CB -0.488 18.526 19.000 0.024 0.000 1.013 1279 A HN 0.594 nan 8.150 nan 0.000 0.493 1280 P HA -0.301 nan 4.420 nan 0.000 0.219 1280 P C 1.093 178.414 177.300 0.035 0.000 1.158 1280 P CA 2.288 65.411 63.100 0.039 0.000 0.895 1280 P CB -0.024 31.705 31.700 0.049 0.000 0.792 1281 E N -1.074 119.145 120.200 0.032 0.000 2.209 1281 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 1281 E C 0.950 177.569 176.600 0.033 0.000 0.993 1281 E CA 1.256 57.676 56.400 0.034 0.000 0.819 1281 E CB -0.731 28.986 29.700 0.028 0.000 0.745 1281 E HN 0.352 nan 8.360 nan 0.000 0.477 1282 D N 0.734 121.143 120.400 0.015 0.000 2.389 1282 D HA 0.046 4.686 4.640 -0.000 0.000 0.206 1282 D C 1.363 177.641 176.300 -0.036 0.000 1.055 1282 D CA 0.029 54.033 54.000 0.005 0.000 0.856 1282 D CB 0.121 40.925 40.800 0.007 0.000 0.957 1282 D HN 0.144 nan 8.370 nan 0.000 0.509 1283 K N 0.662 121.006 120.400 -0.094 0.000 2.032 1283 K HA -0.242 4.078 4.320 -0.000 0.000 0.218 1283 K C 2.080 178.470 176.600 -0.350 0.000 1.054 1283 K CA 1.392 57.501 56.287 -0.298 0.000 0.941 1283 K CB -0.399 31.808 32.500 -0.489 0.000 0.720 1283 K HN 0.123 nan 8.250 nan 0.000 0.449 1284 Y N 1.995 122.105 120.300 -0.317 0.000 2.097 1284 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 1284 Y C 2.387 178.228 175.900 -0.098 0.000 1.152 1284 Y CA 1.913 59.923 58.100 -0.151 0.000 1.136 1284 Y CB -0.365 38.083 38.460 -0.020 0.000 0.975 1284 Y HN 0.178 nan 8.280 nan 0.000 0.498 1285 E N -0.233 119.887 120.200 -0.134 0.000 2.110 1285 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 1285 E C 2.258 178.795 176.600 -0.104 0.000 0.988 1285 E CA 1.003 57.291 56.400 -0.186 0.000 0.804 1285 E CB -0.299 29.369 29.700 -0.053 0.000 0.745 1285 E HN 0.551 nan 8.360 nan 0.000 0.458 1286 A N 0.669 123.465 122.820 -0.040 0.000 1.902 1286 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 1286 A C 1.964 179.602 177.584 0.090 0.000 1.181 1286 A CA 1.331 53.398 52.037 0.050 0.000 0.623 1286 A CB -0.844 18.148 19.000 -0.014 0.000 0.818 1286 A HN 0.483 nan 8.150 nan 0.000 0.443 1287 F N 0.589 120.446 119.950 -0.155 0.000 2.060 1287 F HA -0.135 4.392 4.527 0.000 0.000 0.295 1287 F C 2.349 178.089 175.800 -0.101 0.000 1.120 1287 F CA 1.929 59.854 58.000 -0.123 0.000 1.205 1287 F CB -0.579 38.336 39.000 -0.143 0.000 0.986 1287 F HN 0.022 nan 8.300 nan 0.000 0.470 1288 V N 0.672 120.637 119.914 0.086 0.000 2.252 1288 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 1288 V C 2.416 178.564 176.094 0.091 0.000 1.056 1288 V CA 1.981 64.331 62.300 0.082 0.000 1.022 1288 V CB -0.973 30.644 31.823 -0.343 0.000 0.641 1288 V HN 0.471 nan 8.190 nan 0.000 0.445 1289 L N -0.075 121.139 121.223 -0.016 0.000 1.989 1289 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 1289 L C 2.330 179.124 176.870 -0.126 0.000 1.071 1289 L CA 2.299 57.096 54.840 -0.073 0.000 0.749 1289 L CB -1.004 40.997 42.059 -0.098 0.000 0.890 1289 L HN 0.439 nan 8.230 nan 0.000 0.431 1290 H N -2.163 116.849 119.070 -0.096 0.000 2.423 1290 H HA -0.112 4.443 4.556 -0.000 0.000 0.297 1290 H C 1.706 176.923 175.328 -0.184 0.000 1.075 1290 H CA 1.942 57.913 56.048 -0.130 0.000 1.342 1290 H CB -0.281 29.395 29.762 -0.142 0.000 1.395 1290 H HN 0.437 nan 8.280 nan 0.000 0.530 1291 F N 1.189 120.959 119.950 -0.300 0.000 2.098 1291 F HA -0.224 4.303 4.527 -0.000 0.000 0.294 1291 F C 2.659 178.230 175.800 -0.380 0.000 1.107 1291 F CA 1.366 59.096 58.000 -0.450 0.000 1.234 1291 F CB -0.479 38.068 39.000 -0.755 0.000 1.002 1291 F HN 0.181 nan 8.300 nan 0.000 0.472 1292 S N -0.212 115.423 115.700 -0.107 0.000 2.374 1292 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 1292 S C 1.853 176.368 174.600 -0.141 0.000 1.037 1292 S CA 1.682 59.850 58.200 -0.054 0.000 1.024 1292 S CB -0.953 62.333 63.200 0.143 0.000 0.861 1292 S HN 0.632 nan 8.310 nan 0.000 0.456 1293 E N 1.721 121.834 120.200 -0.146 0.000 2.047 1293 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 1293 E C 2.563 179.064 176.600 -0.163 0.000 0.987 1293 E CA 0.915 57.234 56.400 -0.135 0.000 0.799 1293 E CB -0.464 29.157 29.700 -0.131 0.000 0.752 1293 E HN 0.696 nan 8.360 nan 0.000 0.449 1294 A N 1.310 124.002 122.820 -0.213 0.000 1.940 1294 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 1294 A C 2.163 179.585 177.584 -0.269 0.000 1.176 1294 A CA 1.110 53.016 52.037 -0.219 0.000 0.631 1294 A CB -0.505 18.354 19.000 -0.234 0.000 0.814 1294 A HN 0.201 nan 8.150 nan 0.000 0.446 1295 L N -0.516 120.468 121.223 -0.398 0.000 2.056 1295 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 1295 L C 2.443 179.206 176.870 -0.179 0.000 1.078 1295 L CA 1.800 56.430 54.840 -0.351 0.000 0.749 1295 L CB -0.494 41.285 42.059 -0.466 0.000 0.901 1295 L HN 0.333 nan 8.230 nan 0.000 0.433 1296 R N -0.746 119.670 120.500 -0.140 0.000 2.096 1296 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 1296 R C 2.278 178.536 176.300 -0.070 0.000 1.127 1296 R CA 1.791 57.845 56.100 -0.077 0.000 0.968 1296 R CB -0.376 29.890 30.300 -0.056 0.000 0.861 1296 R HN 0.388 nan 8.270 nan 0.000 0.440 1297 I N 0.119 120.638 120.570 -0.085 0.000 2.142 1297 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 1297 I C 1.958 178.034 176.117 -0.067 0.000 1.078 1297 I CA 1.067 62.326 61.300 -0.068 0.000 1.343 1297 I CB -0.158 37.800 38.000 -0.071 0.000 1.046 1297 I HN 0.096 nan 8.210 nan 0.000 0.405 1298 I N 1.022 121.538 120.570 -0.090 0.000 2.335 1298 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 1298 I C 2.434 178.514 176.117 -0.061 0.000 1.129 1298 I CA 1.466 62.717 61.300 -0.082 0.000 1.402 1298 I CB -0.591 37.341 38.000 -0.112 0.000 1.069 1298 I HN 0.151 nan 8.210 nan 0.000 0.424 1299 A N -0.589 122.196 122.820 -0.059 0.000 2.167 1299 A HA 0.344 4.664 4.320 -0.000 0.000 0.214 1299 A C 1.939 179.507 177.584 -0.026 0.000 1.151 1299 A CA 0.794 52.809 52.037 -0.036 0.000 0.735 1299 A CB -0.809 18.174 19.000 -0.029 0.000 0.802 1299 A HN 0.617 nan 8.150 nan 0.000 0.467 1300 G N -1.302 107.480 108.800 -0.030 0.000 2.136 1300 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 1300 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 1300 G C 0.272 175.162 174.900 -0.017 0.000 0.989 1300 G CA 0.368 45.454 45.100 -0.022 0.000 0.682 1300 G HN 0.561 nan 8.290 nan 0.000 0.522 1301 T N 2.553 117.095 114.554 -0.019 0.000 2.752 1301 T HA 0.419 4.769 4.350 -0.000 0.000 0.295 1301 T C 0.062 174.754 174.700 -0.012 0.000 0.923 1301 T CA -0.202 61.890 62.100 -0.013 0.000 1.112 1301 T CB 1.774 70.635 68.868 -0.012 0.000 0.884 1301 T HN 0.228 nan 8.240 nan 0.000 0.525 1302 P HA -0.087 nan 4.420 nan 0.000 0.215 1302 P C 0.190 177.490 177.300 -0.001 0.000 1.153 1302 P CA 1.012 64.109 63.100 -0.005 0.000 0.853 1302 P CB 0.408 32.106 31.700 -0.003 0.000 0.788 1303 E N 0.864 121.066 120.200 0.003 0.000 1.936 1303 E HA 0.099 4.449 4.350 -0.000 0.000 0.267 1303 E C 0.977 177.584 176.600 0.012 0.000 1.076 1303 E CA -0.163 56.245 56.400 0.013 0.000 0.870 1303 E CB 1.363 31.071 29.700 0.014 0.000 1.093 1303 E HN 0.050 nan 8.360 nan 0.000 0.411 1304 V N 1.876 121.800 119.914 0.017 0.000 3.406 1304 V HA -0.086 4.034 4.120 -0.000 0.000 0.263 1304 V C 1.428 177.536 176.094 0.024 0.000 1.172 1304 V CA 1.266 63.569 62.300 0.005 0.000 1.140 1304 V CB -0.293 31.524 31.823 -0.011 0.000 0.784 1304 V HN 0.539 nan 8.190 nan 0.000 0.467 1305 H N 0.814 119.859 119.070 -0.041 0.000 2.283 1305 H HA 0.712 5.268 4.556 0.000 0.000 0.320 1305 H C 0.876 176.185 175.328 -0.032 0.000 1.074 1305 H CA 1.346 57.367 56.048 -0.044 0.000 1.476 1305 H CB 0.678 30.414 29.762 -0.044 0.000 1.465 1305 H HN 0.686 nan 8.280 nan 0.000 0.573 1306 A N -0.703 122.091 122.820 -0.043 0.000 2.552 1306 A HA 0.523 4.843 4.320 -0.000 0.000 0.308 1306 A C -1.251 176.333 177.584 -0.000 0.000 1.114 1306 A CA -0.075 51.906 52.037 -0.094 0.000 0.610 1306 A CB 0.118 18.987 19.000 -0.217 0.000 1.402 1306 A HN 0.691 nan 8.150 nan 0.000 0.563 1307 V N 0.000 119.908 119.914 -0.010 0.000 2.409 1307 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1307 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1307 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 1307 V HN 0.000 nan 8.190 nan 0.000 0.556