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 3ebn_1_D DATA FIRST_RESID 198 DATA SEQUENCE TTITLNVLAW LYAAVINGDR WFLNRFTTTL NDFNLVAMKY NYEPLTQDHV DATA SEQUENCE DILGPLSAQT GIAVLDMCAA LKELLQNGMN GRTILGSTIL EDEFTPFDVV DATA SEQUENCE R 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 198 T HA 0.000 nan 4.350 nan 0.000 0.228 198 T C 0.000 174.686 174.700 -0.024 0.000 1.109 198 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 198 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 199 T N 2.504 117.042 114.554 -0.026 0.000 2.780 199 T HA 0.399 4.771 4.350 0.035 0.000 0.294 199 T C 0.456 175.140 174.700 -0.027 0.000 0.949 199 T CA -0.597 61.482 62.100 -0.036 0.000 1.074 199 T CB -0.035 68.808 68.868 -0.041 0.000 0.910 199 T HN 0.373 nan 8.240 nan 0.000 0.501 200 I N 4.973 125.526 120.570 -0.029 0.000 2.311 200 I HA 0.072 4.263 4.170 0.035 0.000 0.297 200 I C 1.823 177.936 176.117 -0.008 0.000 1.131 200 I CA 0.095 61.386 61.300 -0.015 0.000 1.289 200 I CB -0.761 37.230 38.000 -0.014 0.000 1.446 200 I HN 0.697 nan 8.210 nan 0.000 0.524 201 T N 5.177 119.730 114.554 -0.000 0.000 2.624 201 T HA -0.265 4.106 4.350 0.035 0.000 0.268 201 T C 1.954 176.671 174.700 0.029 0.000 1.041 201 T CA 1.585 63.691 62.100 0.010 0.000 1.159 201 T CB -0.198 68.677 68.868 0.012 0.000 0.863 201 T HN 0.536 nan 8.240 nan 0.000 0.434 202 L N 2.010 123.253 121.223 0.033 0.000 2.034 202 L HA -0.218 4.143 4.340 0.035 0.000 0.217 202 L C 1.950 178.861 176.870 0.069 0.000 1.077 202 L CA 1.950 56.821 54.840 0.051 0.000 0.769 202 L CB -0.915 41.167 42.059 0.039 0.000 0.890 202 L HN 0.145 nan 8.230 nan 0.000 0.435 203 N N -0.812 117.917 118.700 0.049 0.000 2.120 203 N HA -0.141 4.620 4.740 0.035 0.000 0.188 203 N C 1.877 177.441 175.510 0.090 0.000 1.024 203 N CA 1.654 54.739 53.050 0.058 0.000 0.852 203 N CB -0.655 37.840 38.487 0.012 0.000 1.003 203 N HN 0.298 nan 8.380 nan 0.000 0.424 204 V N 1.332 121.279 119.914 0.055 0.000 2.343 204 V HA -0.176 3.965 4.120 0.035 0.000 0.247 204 V C 2.283 178.468 176.094 0.151 0.000 1.051 204 V CA 1.253 63.604 62.300 0.085 0.000 1.036 204 V CB -0.548 31.286 31.823 0.019 0.000 0.654 204 V HN 0.244 nan 8.190 nan 0.000 0.451 205 L N -0.039 121.244 121.223 0.100 0.000 2.083 205 L HA -0.147 4.215 4.340 0.035 0.000 0.209 205 L C 2.707 179.695 176.870 0.197 0.000 1.083 205 L CA 1.477 56.369 54.840 0.087 0.000 0.752 205 L CB -0.766 41.357 42.059 0.106 0.000 0.899 205 L HN 0.355 nan 8.230 nan 0.000 0.433 206 A N -0.638 122.325 122.820 0.239 0.000 1.902 206 A HA -0.279 4.062 4.320 0.035 0.000 0.217 206 A C 1.999 179.755 177.584 0.286 0.000 1.181 206 A CA 1.648 53.850 52.037 0.275 0.000 0.623 206 A CB -1.025 18.084 19.000 0.182 0.000 0.818 206 A HN 0.617 nan 8.150 nan 0.000 0.443 207 W N 0.749 122.075 121.300 0.044 0.000 2.354 207 W HA -0.150 4.582 4.660 0.121 0.000 0.315 207 W C 1.810 178.321 176.519 -0.013 0.000 1.206 207 W CA 1.880 59.231 57.345 0.010 0.000 1.290 207 W CB -0.524 28.917 29.460 -0.031 0.000 1.152 207 W HN 0.251 nan 8.180 nan 0.000 0.489 208 L N -0.527 120.659 121.223 -0.061 0.000 2.081 208 L HA -0.305 4.056 4.340 0.035 0.000 0.212 208 L C 2.374 179.142 176.870 -0.171 0.000 1.080 208 L CA 1.517 56.134 54.840 -0.372 0.000 0.754 208 L CB -1.205 40.607 42.059 -0.412 0.000 0.893 208 L HN 0.023 nan 8.230 nan 0.000 0.433 209 Y N -0.121 120.167 120.300 -0.020 0.000 2.242 209 Y HA -0.200 4.383 4.550 0.055 0.000 0.291 209 Y C 2.616 178.495 175.900 -0.035 0.000 1.137 209 Y CA 1.027 59.127 58.100 0.001 0.000 1.181 209 Y CB -0.672 37.798 38.460 0.015 0.000 0.989 209 Y HN 0.119 nan 8.280 nan 0.000 0.527 210 A N -0.233 122.639 122.820 0.086 0.000 1.933 210 A HA -0.108 4.233 4.320 0.035 0.000 0.218 210 A C 2.448 179.985 177.584 -0.078 0.000 1.175 210 A CA 1.681 53.724 52.037 0.010 0.000 0.628 210 A CB -1.138 17.871 19.000 0.015 0.000 0.814 210 A HN 0.388 nan 8.150 nan 0.000 0.444 211 A N -0.584 122.111 122.820 -0.209 0.000 1.898 211 A HA 0.013 4.354 4.320 0.035 0.000 0.216 211 A C 2.225 179.782 177.584 -0.046 0.000 1.181 211 A CA 1.743 53.668 52.037 -0.187 0.000 0.620 211 A CB -0.881 17.938 19.000 -0.302 0.000 0.819 211 A HN 0.364 nan 8.150 nan 0.000 0.442 212 V N 0.250 120.164 119.914 0.001 0.000 2.358 212 V HA -0.251 3.891 4.120 0.035 0.000 0.246 212 V C 2.394 178.482 176.094 -0.011 0.000 1.047 212 V CA 1.943 64.219 62.300 -0.039 0.000 1.035 212 V CB -0.641 31.169 31.823 -0.022 0.000 0.658 212 V HN 0.573 nan 8.190 nan 0.000 0.452 213 I N 0.416 121.002 120.570 0.027 0.000 2.335 213 I HA -0.240 3.952 4.170 0.035 0.000 0.251 213 I C 1.968 178.088 176.117 0.004 0.000 1.129 213 I CA 1.455 62.768 61.300 0.022 0.000 1.402 213 I CB -0.386 37.634 38.000 0.034 0.000 1.069 213 I HN 0.412 nan 8.210 nan 0.000 0.424 214 N N 0.330 119.026 118.700 -0.006 0.000 2.398 214 N HA 0.033 4.794 4.740 0.035 0.000 0.188 214 N C 1.267 176.775 175.510 -0.004 0.000 1.122 214 N CA 0.907 53.955 53.050 -0.004 0.000 0.866 214 N CB 0.983 39.465 38.487 -0.008 0.000 0.970 214 N HN 0.516 nan 8.380 nan 0.000 0.462 215 G N 0.668 109.458 108.800 -0.017 0.000 2.229 215 G HA2 -0.178 3.803 3.960 0.035 0.000 0.189 215 G HA3 -0.178 3.803 3.960 0.035 0.000 0.189 215 G C -0.281 174.601 174.900 -0.031 0.000 1.000 215 G CA -0.510 44.579 45.100 -0.017 0.000 0.663 215 G HN 0.203 nan 8.290 nan 0.000 0.493 216 D N 0.113 120.484 120.400 -0.048 0.000 2.414 216 D HA 0.555 5.216 4.640 0.035 0.000 0.242 216 D C 1.402 177.518 176.300 -0.307 0.000 1.129 216 D CA 0.043 53.990 54.000 -0.088 0.000 0.885 216 D CB 0.785 41.584 40.800 -0.002 0.000 1.198 216 D HN 0.220 nan 8.370 nan 0.000 0.437 217 R N 1.938 122.249 120.500 -0.315 0.000 2.702 217 R HA 0.011 4.372 4.340 0.035 0.000 0.223 217 R C 2.093 178.176 176.300 -0.362 0.000 0.953 217 R CA -0.050 55.820 56.100 -0.383 0.000 1.068 217 R CB -0.453 29.755 30.300 -0.152 0.000 1.600 217 R HN 0.667 nan 8.270 nan 0.000 0.602 218 W N 2.473 123.684 121.300 -0.148 0.000 2.318 218 W HA -0.241 4.436 4.660 0.028 0.000 0.313 218 W C 1.255 177.859 176.519 0.141 0.000 1.221 218 W CA 1.183 58.625 57.345 0.162 0.000 1.266 218 W CB -1.345 28.363 29.460 0.414 0.000 1.150 218 W HN -0.004 nan 8.180 nan 0.000 0.496 219 F N 0.446 119.959 119.950 -0.728 0.000 2.722 219 F HA 0.160 4.636 4.527 -0.084 0.000 0.298 219 F C 1.781 177.424 175.800 -0.261 0.000 1.175 219 F CA 0.700 58.297 58.000 -0.672 0.000 1.462 219 F CB -1.280 37.019 39.000 -1.168 0.000 1.111 219 F HN -0.147 nan 8.300 nan 0.000 0.592 220 L N -0.250 120.706 121.223 -0.445 0.000 2.463 220 L HA 0.167 4.528 4.340 0.035 0.000 0.219 220 L C 0.616 177.420 176.870 -0.111 0.000 1.088 220 L CA 0.070 54.751 54.840 -0.264 0.000 0.849 220 L CB -0.381 41.450 42.059 -0.381 0.000 1.012 220 L HN 0.101 nan 8.230 nan 0.000 0.468 221 N N 0.067 118.728 118.700 -0.065 0.000 2.459 221 N HA 0.252 5.013 4.740 0.035 0.000 0.288 221 N C -0.016 175.536 175.510 0.069 0.000 1.186 221 N CA -0.474 52.546 53.050 -0.050 0.000 0.917 221 N CB 2.073 40.462 38.487 -0.163 0.000 1.219 221 N HN 0.017 nan 8.380 nan 0.000 0.525 222 R N -0.152 120.369 120.500 0.036 0.000 2.225 222 R HA 0.381 4.742 4.340 0.035 0.000 0.139 222 R C -0.561 175.849 176.300 0.183 0.000 0.745 222 R CA 0.302 56.490 56.100 0.147 0.000 1.634 222 R CB 0.286 30.639 30.300 0.087 0.000 1.019 222 R HN 0.478 nan 8.270 nan 0.000 0.629 223 F N -2.436 117.562 119.950 0.079 0.000 3.306 223 F HA 0.209 4.751 4.527 0.025 0.000 0.326 223 F C 0.034 175.862 175.800 0.047 0.000 1.169 223 F CA -0.347 57.695 58.000 0.070 0.000 0.883 223 F CB 1.566 40.619 39.000 0.088 0.000 1.505 223 F HN 0.436 nan 8.300 nan 0.000 0.504 224 T N -1.024 113.741 114.554 0.351 0.000 2.844 224 T HA 0.692 5.063 4.350 0.035 0.000 0.274 224 T C -0.930 173.889 174.700 0.197 0.000 0.991 224 T CA 0.047 62.261 62.100 0.190 0.000 0.983 224 T CB 1.656 70.605 68.868 0.135 0.000 1.310 224 T HN 0.746 nan 8.240 nan 0.000 0.596 225 T N -0.336 114.296 114.554 0.130 0.000 2.754 225 T HA 0.597 4.968 4.350 0.035 0.000 0.296 225 T C -1.164 173.593 174.700 0.094 0.000 1.205 225 T CA -0.503 61.670 62.100 0.121 0.000 1.009 225 T CB 1.319 70.286 68.868 0.165 0.000 1.368 225 T HN 0.697 nan 8.240 nan 0.000 0.509 226 T N 2.370 116.983 114.554 0.098 0.000 2.934 226 T HA 0.420 4.792 4.350 0.035 0.000 0.283 226 T C 1.514 176.289 174.700 0.125 0.000 1.005 226 T CA -0.730 61.419 62.100 0.083 0.000 1.041 226 T CB 1.192 70.098 68.868 0.063 0.000 1.042 226 T HN 0.538 nan 8.240 nan 0.000 0.505 227 L N 1.408 122.691 121.223 0.100 0.000 2.083 227 L HA -0.137 4.225 4.340 0.035 0.000 0.209 227 L C 2.187 179.172 176.870 0.192 0.000 1.083 227 L CA 1.537 56.459 54.840 0.138 0.000 0.752 227 L CB -0.283 41.828 42.059 0.086 0.000 0.899 227 L HN 0.635 nan 8.230 nan 0.000 0.433 228 N N 0.083 118.855 118.700 0.120 0.000 2.039 228 N HA -0.260 4.501 4.740 0.035 0.000 0.193 228 N C 1.502 177.066 175.510 0.090 0.000 1.044 228 N CA 1.800 54.905 53.050 0.092 0.000 0.847 228 N CB -0.101 38.418 38.487 0.053 0.000 1.030 228 N HN 0.319 nan 8.380 nan 0.000 0.422 229 D N -0.601 119.852 120.400 0.089 0.000 2.123 229 D HA -0.194 4.467 4.640 0.035 0.000 0.196 229 D C 1.800 178.149 176.300 0.081 0.000 0.992 229 D CA 0.874 54.914 54.000 0.068 0.000 0.833 229 D CB -0.327 40.510 40.800 0.062 0.000 0.954 229 D HN 0.313 nan 8.370 nan 0.000 0.455 230 F N 1.122 121.089 119.950 0.028 0.000 2.126 230 F HA -0.178 4.369 4.527 0.032 0.000 0.299 230 F C 1.917 177.742 175.800 0.041 0.000 1.096 230 F CA 1.517 59.536 58.000 0.033 0.000 1.255 230 F CB -0.477 38.545 39.000 0.037 0.000 0.997 230 F HN -0.055 nan 8.300 nan 0.000 0.479 231 N N 0.849 119.551 118.700 0.004 0.000 2.289 231 N HA -0.133 4.629 4.740 0.035 0.000 0.184 231 N C 1.967 177.404 175.510 -0.121 0.000 1.016 231 N CA 1.350 54.357 53.050 -0.070 0.000 0.872 231 N CB -0.413 38.134 38.487 0.101 0.000 0.973 231 N HN 0.392 nan 8.380 nan 0.000 0.433 232 L N -0.039 121.131 121.223 -0.087 0.000 2.056 232 L HA -0.093 4.268 4.340 0.035 0.000 0.207 232 L C 2.199 179.002 176.870 -0.111 0.000 1.078 232 L CA 0.688 55.484 54.840 -0.073 0.000 0.749 232 L CB -0.375 41.659 42.059 -0.041 0.000 0.901 232 L HN -0.049 nan 8.230 nan 0.000 0.433 233 V N -0.054 119.764 119.914 -0.160 0.000 2.323 233 V HA -0.238 3.903 4.120 0.035 0.000 0.244 233 V C 2.772 178.786 176.094 -0.134 0.000 1.041 233 V CA 1.629 63.858 62.300 -0.118 0.000 1.025 233 V CB -0.802 30.936 31.823 -0.142 0.000 0.656 233 V HN 0.453 nan 8.190 nan 0.000 0.451 234 A N 0.123 122.711 122.820 -0.387 0.000 1.884 234 A HA -0.319 4.022 4.320 0.035 0.000 0.219 234 A C 2.236 179.813 177.584 -0.013 0.000 1.197 234 A CA 2.684 54.548 52.037 -0.289 0.000 0.637 234 A CB -0.585 18.197 19.000 -0.363 0.000 0.827 234 A HN 0.522 nan 8.150 nan 0.000 0.450 235 M N -0.878 118.697 119.600 -0.042 0.000 2.213 235 M HA -0.153 4.348 4.480 0.035 0.000 0.263 235 M C 2.219 178.484 176.300 -0.058 0.000 1.062 235 M CA 1.959 57.252 55.300 -0.010 0.000 1.105 235 M CB -0.460 32.126 32.600 -0.024 0.000 1.385 235 M HN 0.532 nan 8.290 nan 0.000 0.417 236 K N 0.701 121.012 120.400 -0.149 0.000 2.147 236 K HA -0.167 4.174 4.320 0.035 0.000 0.205 236 K C 0.314 176.612 176.600 -0.504 0.000 1.049 236 K CA 1.381 57.456 56.287 -0.355 0.000 0.936 236 K CB 0.063 32.261 32.500 -0.503 0.000 0.722 236 K HN 0.361 nan 8.250 nan 0.000 0.446 237 Y N 0.866 121.164 120.300 -0.003 0.000 2.751 237 Y HA 0.288 4.858 4.550 0.033 0.000 0.289 237 Y C -0.493 175.530 175.900 0.206 0.000 1.110 237 Y CA -0.514 57.630 58.100 0.073 0.000 1.251 237 Y CB -0.330 38.139 38.460 0.015 0.000 1.178 237 Y HN 0.130 nan 8.280 nan 0.000 0.540 238 N N -0.082 118.730 118.700 0.188 0.000 2.727 238 N HA -0.286 4.475 4.740 0.035 0.000 0.249 238 N C -1.214 174.421 175.510 0.209 0.000 1.048 238 N CA 0.145 53.287 53.050 0.154 0.000 0.714 238 N CB -1.011 37.533 38.487 0.095 0.000 0.959 238 N HN 0.315 nan 8.380 nan 0.000 0.544 239 Y N 0.881 121.213 120.300 0.053 0.000 2.361 239 Y HA 0.276 4.849 4.550 0.038 0.000 0.332 239 Y C 0.781 176.716 175.900 0.058 0.000 1.101 239 Y CA -0.866 57.270 58.100 0.060 0.000 1.137 239 Y CB 1.001 39.499 38.460 0.063 0.000 1.207 239 Y HN 0.053 nan 8.280 nan 0.000 0.463 240 E N 4.400 124.698 120.200 0.163 0.000 2.452 240 E HA 0.108 4.479 4.350 0.035 0.000 0.261 240 E C -2.553 174.175 176.600 0.214 0.000 0.987 240 E CA -1.122 55.367 56.400 0.148 0.000 0.926 240 E CB 0.358 30.128 29.700 0.116 0.000 0.934 240 E HN 0.229 nan 8.360 nan 0.000 0.452 241 P HA 0.057 nan 4.420 nan 0.000 0.271 241 P C -1.122 176.350 177.300 0.287 0.000 1.216 241 P CA -0.423 62.795 63.100 0.198 0.000 0.776 241 P CB 0.512 32.287 31.700 0.125 0.000 0.881 242 L N 3.606 125.048 121.223 0.366 0.000 2.349 242 L HA 0.411 4.772 4.340 0.035 0.000 0.275 242 L C 0.437 177.436 176.870 0.215 0.000 1.115 242 L CA 0.529 55.609 54.840 0.400 0.000 0.820 242 L CB 0.422 42.706 42.059 0.375 0.000 1.135 242 L HN 0.499 nan 8.230 nan 0.000 0.445 243 T N 0.649 115.239 114.554 0.060 0.000 2.950 243 T HA 0.294 4.665 4.350 0.035 0.000 0.288 243 T C 0.605 175.263 174.700 -0.069 0.000 1.035 243 T CA -0.479 61.548 62.100 -0.122 0.000 1.028 243 T CB 1.329 69.970 68.868 -0.378 0.000 1.109 243 T HN 0.539 nan 8.240 nan 0.000 0.514 244 Q N 0.404 120.173 119.800 -0.052 0.000 2.135 244 Q HA -0.144 4.217 4.340 0.035 0.000 0.204 244 Q C 1.625 177.611 176.000 -0.023 0.000 0.981 244 Q CA 2.250 58.041 55.803 -0.020 0.000 0.856 244 Q CB -0.834 27.894 28.738 -0.017 0.000 0.902 244 Q HN 0.878 nan 8.270 nan 0.000 0.425 245 D N -1.281 119.074 120.400 -0.075 0.000 2.097 245 D HA -0.178 4.483 4.640 0.035 0.000 0.195 245 D C 1.497 177.829 176.300 0.053 0.000 0.989 245 D CA 1.312 55.287 54.000 -0.041 0.000 0.827 245 D CB -0.090 40.658 40.800 -0.087 0.000 0.966 245 D HN 0.416 nan 8.370 nan 0.000 0.456 246 H N -0.328 118.757 119.070 0.025 0.000 2.319 246 H HA -0.074 4.503 4.556 0.035 0.000 0.299 246 H C 2.420 177.754 175.328 0.010 0.000 1.092 246 H CA 1.123 57.186 56.048 0.025 0.000 1.302 246 H CB -0.822 28.963 29.762 0.038 0.000 1.373 246 H HN 0.086 nan 8.280 nan 0.000 0.497 247 V N 1.419 121.411 119.914 0.130 0.000 2.255 247 V HA -0.241 3.900 4.120 0.035 0.000 0.247 247 V C 2.022 178.140 176.094 0.039 0.000 1.051 247 V CA 2.213 64.542 62.300 0.049 0.000 1.018 247 V CB -0.353 31.481 31.823 0.019 0.000 0.641 247 V HN 0.380 nan 8.190 nan 0.000 0.445 248 D N -0.340 120.084 120.400 0.040 0.000 2.264 248 D HA -0.074 4.587 4.640 0.035 0.000 0.208 248 D C 1.959 178.284 176.300 0.042 0.000 0.966 248 D CA 0.797 54.816 54.000 0.031 0.000 0.864 248 D CB -0.053 40.761 40.800 0.023 0.000 0.933 248 D HN 0.292 nan 8.370 nan 0.000 0.499 249 I N 0.526 121.135 120.570 0.065 0.000 2.676 249 I HA -0.111 4.080 4.170 0.035 0.000 0.259 249 I C 2.053 178.204 176.117 0.056 0.000 1.194 249 I CA 0.625 61.968 61.300 0.071 0.000 1.473 249 I CB -0.563 37.502 38.000 0.108 0.000 1.096 249 I HN 0.031 nan 8.210 nan 0.000 0.443 250 L N -0.024 121.226 121.223 0.045 0.000 2.591 250 L HA 0.110 4.472 4.340 0.035 0.000 0.228 250 L C 2.393 179.273 176.870 0.017 0.000 1.133 250 L CA 0.224 55.081 54.840 0.027 0.000 0.880 250 L CB -0.547 41.520 42.059 0.013 0.000 1.033 250 L HN 0.194 nan 8.230 nan 0.000 0.450 251 G N 1.536 110.347 108.800 0.019 0.000 2.505 251 G HA2 -0.229 3.752 3.960 0.035 0.000 0.220 251 G HA3 -0.229 3.752 3.960 0.035 0.000 0.220 251 G C -0.688 174.218 174.900 0.010 0.000 1.145 251 G CA 0.764 45.871 45.100 0.012 0.000 0.761 251 G HN 0.319 nan 8.290 nan 0.000 0.571 252 P HA -0.099 nan 4.420 nan 0.000 0.213 252 P C 2.087 179.388 177.300 0.002 0.000 1.170 252 P CA 0.874 63.981 63.100 0.011 0.000 0.902 252 P CB -0.209 31.503 31.700 0.019 0.000 0.789 253 L N -1.184 120.040 121.223 0.002 0.000 2.131 253 L HA -0.165 4.196 4.340 0.035 0.000 0.210 253 L C 2.608 179.473 176.870 -0.009 0.000 1.092 253 L CA 1.601 56.438 54.840 -0.006 0.000 0.759 253 L CB -1.092 40.964 42.059 -0.005 0.000 0.903 253 L HN 0.073 nan 8.230 nan 0.000 0.435 254 S N -0.275 115.421 115.700 -0.007 0.000 2.383 254 S HA -0.144 4.347 4.470 0.035 0.000 0.227 254 S C 2.129 176.723 174.600 -0.010 0.000 1.026 254 S CA 1.191 59.385 58.200 -0.010 0.000 0.981 254 S CB -0.032 63.162 63.200 -0.010 0.000 0.818 254 S HN 0.441 nan 8.310 nan 0.000 0.472 255 A N 0.792 123.608 122.820 -0.007 0.000 1.898 255 A HA -0.096 4.245 4.320 0.035 0.000 0.216 255 A C 2.137 179.715 177.584 -0.010 0.000 1.181 255 A CA 1.651 53.684 52.037 -0.007 0.000 0.620 255 A CB -0.896 18.102 19.000 -0.003 0.000 0.819 255 A HN 0.707 nan 8.150 nan 0.000 0.442 256 Q N -0.290 119.503 119.800 -0.011 0.000 2.170 256 Q HA -0.155 4.206 4.340 0.035 0.000 0.203 256 Q C 1.861 177.851 176.000 -0.016 0.000 0.976 256 Q CA 2.093 57.888 55.803 -0.014 0.000 0.858 256 Q CB -0.141 28.587 28.738 -0.016 0.000 0.907 256 Q HN 0.759 nan 8.270 nan 0.000 0.433 257 T N -5.385 109.159 114.554 -0.016 0.000 3.014 257 T HA 0.321 4.692 4.350 0.035 0.000 0.250 257 T C 1.308 175.998 174.700 -0.017 0.000 1.060 257 T CA 0.576 62.666 62.100 -0.018 0.000 1.040 257 T CB 0.704 69.561 68.868 -0.018 0.000 0.971 257 T HN 0.456 nan 8.240 nan 0.000 0.497 258 G N 1.758 110.548 108.800 -0.016 0.000 2.179 258 G HA2 -0.176 3.805 3.960 0.035 0.000 0.260 258 G HA3 -0.176 3.805 3.960 0.035 0.000 0.260 258 G C -0.004 174.885 174.900 -0.018 0.000 0.977 258 G CA 0.059 45.149 45.100 -0.016 0.000 0.641 258 G HN 0.567 nan 8.290 nan 0.000 0.533 259 I N 2.009 122.568 120.570 -0.019 0.000 2.291 259 I HA 0.603 4.794 4.170 0.035 0.000 0.290 259 I C 1.227 177.332 176.117 -0.021 0.000 1.050 259 I CA -0.884 60.404 61.300 -0.020 0.000 1.245 259 I CB 0.017 38.005 38.000 -0.020 0.000 1.405 259 I HN 0.389 nan 8.210 nan 0.000 0.478 260 A N 5.971 128.778 122.820 -0.021 0.000 2.583 260 A HA 0.176 4.517 4.320 0.035 0.000 0.231 260 A C 1.478 179.045 177.584 -0.028 0.000 1.065 260 A CA -0.058 51.967 52.037 -0.020 0.000 0.760 260 A CB 0.378 19.367 19.000 -0.017 0.000 1.001 260 A HN 0.593 nan 8.150 nan 0.000 0.509 261 V N 2.260 122.155 119.914 -0.032 0.000 2.261 261 V HA -0.242 3.899 4.120 0.035 0.000 0.246 261 V C 2.381 178.426 176.094 -0.081 0.000 1.047 261 V CA 2.177 64.445 62.300 -0.053 0.000 1.015 261 V CB -1.002 30.792 31.823 -0.047 0.000 0.642 261 V HN 0.788 nan 8.190 nan 0.000 0.446 262 L N -0.083 121.103 121.223 -0.063 0.000 2.265 262 L HA -0.171 4.190 4.340 0.035 0.000 0.215 262 L C 2.209 179.058 176.870 -0.036 0.000 1.117 262 L CA 1.222 56.024 54.840 -0.064 0.000 0.782 262 L CB -0.692 41.357 42.059 -0.018 0.000 0.914 262 L HN 0.407 nan 8.230 nan 0.000 0.441 263 D N -0.328 120.057 120.400 -0.024 0.000 2.194 263 D HA -0.148 4.513 4.640 0.035 0.000 0.204 263 D C 2.093 178.383 176.300 -0.016 0.000 0.964 263 D CA 0.995 54.990 54.000 -0.008 0.000 0.846 263 D CB 0.170 40.962 40.800 -0.014 0.000 0.962 263 D HN 0.223 nan 8.370 nan 0.000 0.490 264 M N 0.259 119.834 119.600 -0.041 0.000 2.254 264 M HA -0.050 4.451 4.480 0.035 0.000 0.265 264 M C 1.937 178.199 176.300 -0.065 0.000 1.066 264 M CA 0.990 56.265 55.300 -0.041 0.000 1.123 264 M CB -0.319 32.252 32.600 -0.047 0.000 1.388 264 M HN -0.047 nan 8.290 nan 0.000 0.425 265 C N -0.224 118.987 119.300 -0.148 0.000 2.440 265 C HA 0.042 4.523 4.460 0.035 0.000 0.278 265 C C 2.847 177.854 174.990 0.028 0.000 1.295 265 C CA 0.878 59.717 59.018 -0.299 0.000 1.738 265 C CB -1.649 25.722 27.740 -0.615 0.000 1.987 265 C HN 0.691 nan 8.230 nan 0.000 0.492 266 A N 0.484 123.336 122.820 0.054 0.000 1.930 266 A HA 0.128 4.469 4.320 0.035 0.000 0.217 266 A C 2.351 179.998 177.584 0.105 0.000 1.175 266 A CA 1.858 53.969 52.037 0.123 0.000 0.627 266 A CB -0.793 18.276 19.000 0.114 0.000 0.815 266 A HN 0.538 nan 8.150 nan 0.000 0.443 267 A N -0.265 122.593 122.820 0.064 0.000 1.902 267 A HA -0.057 4.284 4.320 0.035 0.000 0.217 267 A C 2.195 179.812 177.584 0.055 0.000 1.181 267 A CA 1.469 53.535 52.037 0.050 0.000 0.623 267 A CB -0.601 18.415 19.000 0.027 0.000 0.818 267 A HN 0.503 nan 8.150 nan 0.000 0.443 268 L N -0.393 120.877 121.223 0.080 0.000 2.017 268 L HA -0.195 4.166 4.340 0.035 0.000 0.208 268 L C 2.609 179.522 176.870 0.072 0.000 1.073 268 L CA 2.377 57.275 54.840 0.097 0.000 0.745 268 L CB -0.478 41.693 42.059 0.186 0.000 0.894 268 L HN 0.502 nan 8.230 nan 0.000 0.432 269 K N 0.118 120.622 120.400 0.174 0.000 2.074 269 K HA -0.302 4.039 4.320 0.035 0.000 0.209 269 K C 1.896 178.495 176.600 -0.003 0.000 1.048 269 K CA 2.102 58.435 56.287 0.077 0.000 0.926 269 K CB -0.037 32.571 32.500 0.181 0.000 0.713 269 K HN 0.251 nan 8.250 nan 0.000 0.444 270 E N 0.949 121.169 120.200 0.033 0.000 2.077 270 E HA -0.121 4.250 4.350 0.035 0.000 0.193 270 E C 2.110 178.692 176.600 -0.031 0.000 0.989 270 E CA 1.198 57.608 56.400 0.017 0.000 0.800 270 E CB -0.236 29.491 29.700 0.044 0.000 0.746 270 E HN 0.357 nan 8.360 nan 0.000 0.452 271 L N -0.120 121.078 121.223 -0.041 0.000 2.083 271 L HA -0.149 4.212 4.340 0.035 0.000 0.209 271 L C 2.487 179.260 176.870 -0.161 0.000 1.083 271 L CA 0.839 55.638 54.840 -0.068 0.000 0.752 271 L CB -0.367 41.668 42.059 -0.039 0.000 0.899 271 L HN 0.222 nan 8.230 nan 0.000 0.433 272 L N -0.914 120.149 121.223 -0.268 0.000 2.056 272 L HA -0.211 4.150 4.340 0.035 0.000 0.207 272 L C 2.662 179.144 176.870 -0.648 0.000 1.078 272 L CA 1.285 55.786 54.840 -0.566 0.000 0.749 272 L CB -0.372 41.228 42.059 -0.765 0.000 0.901 272 L HN 0.343 nan 8.230 nan 0.000 0.433 273 Q N -0.329 119.272 119.800 -0.332 0.000 2.083 273 Q HA -0.076 4.285 4.340 0.035 0.000 0.198 273 Q C 1.221 177.184 176.000 -0.063 0.000 0.969 273 Q CA 1.091 56.818 55.803 -0.126 0.000 0.838 273 Q CB 0.102 28.842 28.738 0.003 0.000 0.900 273 Q HN 0.495 nan 8.270 nan 0.000 0.436 274 N N -0.503 118.162 118.700 -0.059 0.000 2.205 274 N HA 0.156 4.917 4.740 0.035 0.000 0.201 274 N C 0.271 175.763 175.510 -0.029 0.000 1.128 274 N CA 0.820 53.856 53.050 -0.023 0.000 0.867 274 N CB 1.534 40.022 38.487 0.000 0.000 0.996 274 N HN 0.226 nan 8.380 nan 0.000 0.503 275 G N 1.346 110.111 108.800 -0.060 0.000 2.828 275 G HA2 -0.275 3.706 3.960 0.035 0.000 0.463 275 G HA3 -0.275 3.706 3.960 0.035 0.000 0.463 275 G C 0.483 175.368 174.900 -0.023 0.000 1.394 275 G CA -0.107 44.968 45.100 -0.042 0.000 0.862 275 G HN 0.163 nan 8.290 nan 0.000 0.540 276 M N 0.074 119.667 119.600 -0.011 0.000 2.465 276 M HA 0.188 4.689 4.480 0.035 0.000 0.249 276 M C 1.057 177.359 176.300 0.003 0.000 1.130 276 M CA 0.620 55.919 55.300 -0.002 0.000 1.067 276 M CB -0.039 32.564 32.600 0.004 0.000 1.394 276 M HN 0.686 nan 8.290 nan 0.000 0.483 277 N N 1.527 120.229 118.700 0.004 0.000 2.725 277 N HA -0.191 4.570 4.740 0.035 0.000 0.251 277 N C 0.655 176.170 175.510 0.008 0.000 1.031 277 N CA 0.609 53.663 53.050 0.007 0.000 0.720 277 N CB -1.411 37.080 38.487 0.007 0.000 0.930 277 N HN 0.690 nan 8.380 nan 0.000 0.543 278 G N -1.490 107.315 108.800 0.009 0.000 2.284 278 G HA2 -0.395 3.586 3.960 0.035 0.000 0.247 278 G HA3 -0.395 3.586 3.960 0.035 0.000 0.247 278 G C 0.315 175.221 174.900 0.009 0.000 1.012 278 G CA 0.444 45.549 45.100 0.009 0.000 0.618 278 G HN 0.511 nan 8.290 nan 0.000 0.521 279 R N 1.447 121.952 120.500 0.009 0.000 2.641 279 R HA 0.517 4.878 4.340 0.035 0.000 0.269 279 R C 0.789 177.096 176.300 0.010 0.000 1.074 279 R CA 0.742 56.847 56.100 0.008 0.000 1.133 279 R CB 0.564 30.869 30.300 0.007 0.000 1.029 279 R HN 0.481 nan 8.270 nan 0.000 0.488 280 T N -1.463 113.097 114.554 0.010 0.000 2.927 280 T HA 0.660 5.031 4.350 0.035 0.000 0.286 280 T C 0.146 174.853 174.700 0.012 0.000 1.040 280 T CA -0.859 61.249 62.100 0.013 0.000 1.010 280 T CB 1.249 70.124 68.868 0.013 0.000 1.177 280 T HN 0.371 nan 8.240 nan 0.000 0.546 281 I N 1.594 122.174 120.570 0.015 0.000 2.478 281 I HA 0.312 4.503 4.170 0.035 0.000 0.287 281 I C 0.024 176.146 176.117 0.008 0.000 1.042 281 I CA -1.039 60.269 61.300 0.012 0.000 1.067 281 I CB 1.621 39.633 38.000 0.021 0.000 1.233 281 I HN 0.751 nan 8.210 nan 0.000 0.431 282 L N 6.627 127.847 121.223 -0.004 0.000 3.737 282 L HA -0.313 4.048 4.340 0.035 0.000 0.418 282 L C 1.262 178.129 176.870 -0.005 0.000 1.216 282 L CA 0.836 55.666 54.840 -0.016 0.000 0.915 282 L CB -1.567 40.472 42.059 -0.032 0.000 1.834 282 L HN 1.163 nan 8.230 nan 0.000 0.943 283 G N -1.324 107.477 108.800 0.001 0.000 2.245 283 G HA2 -0.365 3.616 3.960 0.035 0.000 0.264 283 G HA3 -0.365 3.616 3.960 0.035 0.000 0.264 283 G C 0.332 175.242 174.900 0.016 0.000 0.985 283 G CA 0.636 45.740 45.100 0.007 0.000 0.625 283 G HN 0.672 nan 8.290 nan 0.000 0.536 284 S N 0.126 115.840 115.700 0.023 0.000 2.586 284 S HA 0.566 5.057 4.470 0.035 0.000 0.274 284 S C 1.698 176.317 174.600 0.031 0.000 1.281 284 S CA 0.915 59.136 58.200 0.034 0.000 1.035 284 S CB 1.191 64.422 63.200 0.052 0.000 0.962 284 S HN 1.008 nan 8.310 nan 0.000 0.512 285 T N 1.883 116.456 114.554 0.031 0.000 3.081 285 T HA 0.240 4.611 4.350 0.035 0.000 0.250 285 T C 0.755 175.475 174.700 0.033 0.000 1.100 285 T CA -0.141 61.976 62.100 0.028 0.000 1.038 285 T CB -0.444 68.439 68.868 0.024 0.000 0.962 285 T HN 0.590 nan 8.240 nan 0.000 0.516 286 I N -1.275 119.320 120.570 0.042 0.000 3.002 286 I HA 0.536 4.727 4.170 0.035 0.000 0.310 286 I C -0.868 175.289 176.117 0.067 0.000 1.087 286 I CA -2.230 59.100 61.300 0.051 0.000 1.017 286 I CB 1.619 39.648 38.000 0.048 0.000 1.226 286 I HN -0.082 nan 8.210 nan 0.000 0.443 287 L N 2.635 123.909 121.223 0.085 0.000 2.407 287 L HA 0.253 4.614 4.340 0.035 0.000 0.282 287 L C 0.321 177.255 176.870 0.107 0.000 1.110 287 L CA -0.110 54.797 54.840 0.111 0.000 0.863 287 L CB -0.005 42.152 42.059 0.163 0.000 1.207 287 L HN 0.605 nan 8.230 nan 0.000 0.454 288 E N 3.125 123.396 120.200 0.117 0.000 2.344 288 E HA -0.026 4.345 4.350 0.035 0.000 0.270 288 E C 0.286 176.955 176.600 0.116 0.000 1.021 288 E CA -0.037 56.441 56.400 0.130 0.000 0.887 288 E CB 0.751 30.597 29.700 0.243 0.000 0.997 288 E HN 0.551 nan 8.360 nan 0.000 0.429 289 D N 3.470 123.882 120.400 0.020 0.000 2.469 289 D HA -0.023 4.638 4.640 0.035 0.000 0.213 289 D C 0.083 176.323 176.300 -0.100 0.000 1.135 289 D CA -0.029 53.960 54.000 -0.019 0.000 0.834 289 D CB 0.245 40.997 40.800 -0.080 0.000 1.009 289 D HN 0.381 nan 8.370 nan 0.000 0.507 290 E N 0.040 120.091 120.200 -0.249 0.000 2.511 290 E HA 0.075 4.446 4.350 0.035 0.000 0.196 290 E C -0.284 175.964 176.600 -0.587 0.000 1.066 290 E CA 0.188 56.313 56.400 -0.458 0.000 0.871 290 E CB 0.004 29.336 29.700 -0.613 0.000 0.863 290 E HN 0.389 nan 8.360 nan 0.000 0.520 291 F N 0.709 120.664 119.950 0.009 0.000 2.458 291 F HA 0.205 4.753 4.527 0.035 0.000 0.336 291 F C 1.088 176.902 175.800 0.023 0.000 1.114 291 F CA -1.054 56.956 58.000 0.017 0.000 0.987 291 F CB 1.284 40.288 39.000 0.008 0.000 1.130 291 F HN -0.317 nan 8.300 nan 0.000 0.458 292 T N -0.388 114.290 114.554 0.206 0.000 2.881 292 T HA 0.343 4.714 4.350 0.035 0.000 0.278 292 T C -2.086 172.707 174.700 0.155 0.000 0.982 292 T CA -2.089 60.102 62.100 0.151 0.000 0.989 292 T CB 1.727 70.689 68.868 0.157 0.000 1.058 292 T HN 0.249 nan 8.240 nan 0.000 0.529 293 P HA -0.060 nan 4.420 nan 0.000 0.216 293 P C 1.161 178.534 177.300 0.122 0.000 1.150 293 P CA 0.776 63.935 63.100 0.099 0.000 0.843 293 P CB -0.151 31.602 31.700 0.088 0.000 0.787 294 F N 0.487 120.455 119.950 0.031 0.000 2.269 294 F HA -0.153 4.395 4.527 0.035 0.000 0.301 294 F C 1.616 177.439 175.800 0.039 0.000 1.082 294 F CA 1.483 59.500 58.000 0.030 0.000 1.360 294 F CB -0.466 38.551 39.000 0.028 0.000 1.041 294 F HN -0.145 nan 8.300 nan 0.000 0.512 295 D N 0.128 120.541 120.400 0.022 0.000 2.149 295 D HA -0.121 4.540 4.640 0.035 0.000 0.201 295 D C 2.504 178.740 176.300 -0.107 0.000 0.972 295 D CA 1.891 55.872 54.000 -0.033 0.000 0.835 295 D CB -0.270 40.654 40.800 0.208 0.000 0.966 295 D HN 0.408 nan 8.370 nan 0.000 0.476 296 V N -0.910 118.963 119.914 -0.067 0.000 2.591 296 V HA -0.076 4.065 4.120 0.035 0.000 0.249 296 V C 2.375 178.400 176.094 -0.116 0.000 1.053 296 V CA 0.651 62.892 62.300 -0.098 0.000 1.068 296 V CB -0.680 31.107 31.823 -0.060 0.000 0.689 296 V HN -0.067 nan 8.190 nan 0.000 0.462 297 V N 0.964 120.804 119.914 -0.123 0.000 2.568 297 V HA -0.114 4.028 4.120 0.035 0.000 0.253 297 V C 1.977 177.976 176.094 -0.158 0.000 1.072 297 V CA 1.816 64.044 62.300 -0.119 0.000 1.084 297 V CB -0.927 30.835 31.823 -0.102 0.000 0.676 297 V HN 0.607 nan 8.190 nan 0.000 0.469 298 R N 0.000 120.361 120.500 -0.232 0.000 2.786 298 R HA 0.000 4.361 4.340 0.035 0.000 0.208 298 R CA 0.000 55.971 56.100 -0.216 0.000 0.921 298 R CB 0.000 30.106 30.300 -0.323 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535