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 1wrd_1_A DATA FIRST_RESID 210 DATA SEQUENCE GPLGSEQIGK LRSELEMVSG NVRVMSEMLT ELVPTQAEPA DLELLQELNR DATA SEQUENCE TCRAMQQRVL ELIPQIANEQ LTEELLIVND NLNNVFLRHE RFERFRTG 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 210 G HA2 0.000 nan 3.960 nan 0.000 0.244 210 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 210 G C 0.000 174.900 174.900 0.001 0.000 0.946 210 G CA 0.000 45.100 45.100 0.001 0.000 0.502 211 P HA 0.033 nan 4.420 nan 0.000 0.217 211 P C 2.087 179.388 177.300 0.001 0.000 1.150 211 P CA 0.621 63.721 63.100 0.001 0.000 0.832 211 P CB 0.274 31.974 31.700 0.001 0.000 0.787 212 L N -2.513 118.710 121.223 0.000 0.000 2.072 212 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 212 L C 2.034 178.904 176.870 0.000 0.000 1.079 212 L CA 1.570 56.410 54.840 0.000 0.000 0.752 212 L CB -1.053 41.007 42.059 0.000 0.000 0.906 212 L HN 0.180 nan 8.230 nan 0.000 0.436 213 G N -0.938 107.862 108.800 0.000 0.000 2.278 213 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.210 213 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.210 213 G C 1.099 175.999 174.900 -0.000 0.000 1.000 213 G CA 0.459 45.559 45.100 0.000 0.000 0.635 213 G HN 0.360 nan 8.290 nan 0.000 0.495 214 S N 0.710 116.409 115.700 -0.000 0.000 2.461 214 S HA 0.122 4.592 4.470 -0.000 0.000 0.228 214 S C 1.669 176.268 174.600 -0.001 0.000 1.005 214 S CA 1.557 59.757 58.200 -0.001 0.000 0.942 214 S CB -0.016 63.183 63.200 -0.001 0.000 0.776 214 S HN 0.501 nan 8.310 nan 0.000 0.514 215 E N 2.123 122.323 120.200 -0.000 0.000 2.085 215 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 215 E C 1.423 178.023 176.600 -0.000 0.000 0.994 215 E CA 1.203 57.603 56.400 -0.000 0.000 0.801 215 E CB -0.215 29.485 29.700 -0.000 0.000 0.743 215 E HN 0.673 nan 8.360 nan 0.000 0.453 216 Q N -0.269 119.531 119.800 -0.000 0.000 2.211 216 Q HA 0.195 4.535 4.340 -0.000 0.000 0.301 216 Q C 0.811 176.811 176.000 -0.001 0.000 0.884 216 Q CA -0.239 55.563 55.803 -0.000 0.000 1.115 216 Q CB 0.539 29.277 28.738 0.000 0.000 1.217 216 Q HN 0.182 nan 8.270 nan 0.000 0.451 217 I N 0.674 121.243 120.570 -0.001 0.000 2.286 217 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 217 I C 1.943 178.059 176.117 -0.002 0.000 1.115 217 I CA 1.674 62.973 61.300 -0.001 0.000 1.392 217 I CB -0.346 37.653 38.000 -0.002 0.000 1.065 217 I HN 0.327 nan 8.210 nan 0.000 0.418 218 G N 0.120 108.919 108.800 -0.001 0.000 2.459 218 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.217 218 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.217 218 G C 1.790 176.689 174.900 -0.002 0.000 1.183 218 G CA 1.037 46.136 45.100 -0.002 0.000 0.776 218 G HN 0.452 nan 8.290 nan 0.000 0.552 219 K N -0.061 120.338 120.400 -0.001 0.000 2.026 219 K HA 0.060 4.380 4.320 -0.000 0.000 0.208 219 K C 2.441 179.041 176.600 -0.001 0.000 1.048 219 K CA 0.967 57.253 56.287 -0.001 0.000 0.929 219 K CB -0.321 32.179 32.500 -0.000 0.000 0.713 219 K HN 0.321 nan 8.250 nan 0.000 0.439 220 L N 0.841 122.063 121.223 -0.001 0.000 2.083 220 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 220 L C 2.582 179.451 176.870 -0.002 0.000 1.083 220 L CA 1.129 55.968 54.840 -0.001 0.000 0.752 220 L CB -0.227 41.832 42.059 -0.001 0.000 0.899 220 L HN 0.284 nan 8.230 nan 0.000 0.433 221 R N -0.722 119.776 120.500 -0.003 0.000 2.081 221 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 221 R C 2.274 178.571 176.300 -0.004 0.000 1.131 221 R CA 1.571 57.669 56.100 -0.004 0.000 0.960 221 R CB -0.623 29.674 30.300 -0.004 0.000 0.856 221 R HN 0.365 nan 8.270 nan 0.000 0.436 222 S N 0.922 116.620 115.700 -0.003 0.000 2.382 222 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 222 S C 1.833 176.431 174.600 -0.003 0.000 1.027 222 S CA 1.171 59.369 58.200 -0.003 0.000 0.991 222 S CB -0.082 63.117 63.200 -0.003 0.000 0.823 222 S HN 0.428 nan 8.310 nan 0.000 0.469 223 E N 1.170 121.369 120.200 -0.002 0.000 2.051 223 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 223 E C 1.927 178.525 176.600 -0.003 0.000 0.991 223 E CA 0.892 57.291 56.400 -0.002 0.000 0.799 223 E CB -0.161 29.539 29.700 -0.000 0.000 0.748 223 E HN 0.419 nan 8.360 nan 0.000 0.449 224 L N 1.085 122.305 121.223 -0.005 0.000 2.131 224 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 224 L C 2.809 179.673 176.870 -0.011 0.000 1.092 224 L CA 0.984 55.819 54.840 -0.008 0.000 0.759 224 L CB -0.532 41.522 42.059 -0.008 0.000 0.903 224 L HN 0.282 nan 8.230 nan 0.000 0.435 225 E N 0.739 120.933 120.200 -0.009 0.000 2.077 225 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 225 E C 2.182 178.775 176.600 -0.012 0.000 0.989 225 E CA 1.456 57.850 56.400 -0.011 0.000 0.800 225 E CB -0.068 29.626 29.700 -0.009 0.000 0.746 225 E HN 0.445 nan 8.360 nan 0.000 0.452 226 M N 0.064 119.659 119.600 -0.009 0.000 2.175 226 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 226 M C 2.154 178.448 176.300 -0.010 0.000 1.063 226 M CA 1.075 56.370 55.300 -0.008 0.000 1.119 226 M CB 0.103 32.700 32.600 -0.004 0.000 1.377 226 M HN -0.017 nan 8.290 nan 0.000 0.415 227 V N -0.339 119.569 119.914 -0.010 0.000 2.307 227 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 227 V C 2.278 178.356 176.094 -0.026 0.000 1.045 227 V CA 2.112 64.404 62.300 -0.014 0.000 1.024 227 V CB -0.761 31.055 31.823 -0.012 0.000 0.651 227 V HN 0.500 nan 8.190 nan 0.000 0.449 228 S N 0.561 116.245 115.700 -0.027 0.000 2.399 228 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 228 S C 2.046 176.625 174.600 -0.034 0.000 1.022 228 S CA 1.264 59.443 58.200 -0.034 0.000 0.983 228 S CB -0.597 62.586 63.200 -0.028 0.000 0.803 228 S HN 0.705 nan 8.310 nan 0.000 0.480 229 G N 2.218 111.002 108.800 -0.026 0.000 2.402 229 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 229 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 229 G C 1.359 176.241 174.900 -0.030 0.000 1.162 229 G CA 0.511 45.596 45.100 -0.025 0.000 0.777 229 G HN 0.442 nan 8.290 nan 0.000 0.539 230 N N 0.293 118.976 118.700 -0.028 0.000 2.142 230 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 230 N C 2.377 177.858 175.510 -0.048 0.000 1.023 230 N CA 1.334 54.367 53.050 -0.029 0.000 0.852 230 N CB -0.151 38.327 38.487 -0.014 0.000 0.998 230 N HN 0.168 nan 8.380 nan 0.000 0.424 231 V N 1.779 121.656 119.914 -0.062 0.000 2.343 231 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 231 V C 2.575 178.620 176.094 -0.081 0.000 1.051 231 V CA 1.457 63.701 62.300 -0.094 0.000 1.036 231 V CB -0.516 31.241 31.823 -0.111 0.000 0.654 231 V HN 0.313 nan 8.190 nan 0.000 0.451 232 R N 0.024 120.487 120.500 -0.061 0.000 2.073 232 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 232 R C 2.224 178.492 176.300 -0.052 0.000 1.134 232 R CA 1.893 57.962 56.100 -0.051 0.000 0.952 232 R CB -0.366 29.911 30.300 -0.039 0.000 0.850 232 R HN 0.380 nan 8.270 nan 0.000 0.433 233 V N 1.366 121.250 119.914 -0.050 0.000 2.343 233 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 233 V C 2.496 178.546 176.094 -0.074 0.000 1.051 233 V CA 2.150 64.418 62.300 -0.052 0.000 1.036 233 V CB -0.474 31.323 31.823 -0.044 0.000 0.654 233 V HN 0.457 nan 8.190 nan 0.000 0.451 234 M N -0.361 119.186 119.600 -0.087 0.000 2.086 234 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 234 M C 2.474 178.695 176.300 -0.131 0.000 1.067 234 M CA 2.266 57.490 55.300 -0.127 0.000 1.116 234 M CB -0.204 32.325 32.600 -0.119 0.000 1.348 234 M HN 0.414 nan 8.290 nan 0.000 0.407 235 S N 0.175 115.815 115.700 -0.100 0.000 2.356 235 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 235 S C 1.574 176.139 174.600 -0.060 0.000 1.032 235 S CA 1.848 60.001 58.200 -0.078 0.000 1.005 235 S CB -0.353 62.808 63.200 -0.066 0.000 0.867 235 S HN 0.601 nan 8.310 nan 0.000 0.449 236 E N 0.085 120.253 120.200 -0.054 0.000 2.204 236 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 236 E C 2.134 178.711 176.600 -0.039 0.000 0.989 236 E CA 1.052 57.430 56.400 -0.036 0.000 0.824 236 E CB -0.140 29.542 29.700 -0.030 0.000 0.756 236 E HN 0.571 nan 8.360 nan 0.000 0.477 237 M N 0.224 119.782 119.600 -0.070 0.000 2.156 237 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 237 M C 2.200 178.445 176.300 -0.092 0.000 1.067 237 M CA 1.130 56.381 55.300 -0.082 0.000 1.131 237 M CB -0.073 32.451 32.600 -0.126 0.000 1.368 237 M HN 0.133 nan 8.290 nan 0.000 0.416 238 L N -0.651 120.491 121.223 -0.136 0.000 2.131 238 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 238 L C 2.352 179.257 176.870 0.059 0.000 1.092 238 L CA 1.196 55.968 54.840 -0.114 0.000 0.759 238 L CB -0.824 41.164 42.059 -0.119 0.000 0.903 238 L HN 0.317 nan 8.230 nan 0.000 0.435 239 T N -1.426 113.149 114.554 0.035 0.000 2.857 239 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 239 T C 1.758 176.498 174.700 0.067 0.000 1.048 239 T CA 1.286 63.422 62.100 0.060 0.000 1.139 239 T CB 0.042 68.928 68.868 0.031 0.000 0.874 239 T HN 0.247 nan 8.240 nan 0.000 0.455 240 E N 0.617 120.845 120.200 0.048 0.000 2.112 240 E HA 0.083 4.433 4.350 -0.000 0.000 0.190 240 E C 0.419 177.069 176.600 0.083 0.000 0.979 240 E CA 0.410 56.840 56.400 0.049 0.000 0.814 240 E CB -0.291 29.424 29.700 0.025 0.000 0.762 240 E HN 0.402 nan 8.360 nan 0.000 0.460 241 L N 1.067 122.363 121.223 0.122 0.000 2.417 241 L HA 0.202 4.542 4.340 -0.000 0.000 0.268 241 L C -0.418 176.620 176.870 0.281 0.000 1.158 241 L CA -0.682 54.282 54.840 0.207 0.000 0.819 241 L CB 1.387 43.600 42.059 0.256 0.000 1.112 241 L HN -0.094 nan 8.230 nan 0.000 0.458 242 V N 4.503 124.529 119.914 0.187 0.000 2.350 242 V HA 0.148 4.268 4.120 -0.000 0.000 0.276 242 V C -1.422 174.652 176.094 -0.034 0.000 1.028 242 V CA -1.236 61.107 62.300 0.071 0.000 0.860 242 V CB 1.333 33.167 31.823 0.020 0.000 0.990 242 V HN 0.634 nan 8.190 nan 0.000 0.453 243 P HA -0.235 nan 4.420 nan 0.000 0.218 243 P C 1.653 178.766 177.300 -0.312 0.000 1.165 243 P CA 2.344 64.978 63.100 -0.777 0.000 0.922 243 P CB -0.007 31.323 31.700 -0.616 0.000 0.794 244 T N -4.607 109.844 114.554 -0.172 0.000 3.160 244 T HA -0.004 4.346 4.350 -0.000 0.000 0.257 244 T C 1.379 176.058 174.700 -0.036 0.000 1.147 244 T CA 0.607 62.657 62.100 -0.084 0.000 1.064 244 T CB -0.394 68.431 68.868 -0.072 0.000 0.949 244 T HN 0.054 nan 8.240 nan 0.000 0.526 245 Q N 0.256 120.045 119.800 -0.019 0.000 2.280 245 Q HA 0.478 4.818 4.340 -0.000 0.000 0.244 245 Q C 0.963 176.995 176.000 0.053 0.000 0.847 245 Q CA 0.158 55.970 55.803 0.015 0.000 0.945 245 Q CB 0.587 29.333 28.738 0.013 0.000 1.115 245 Q HN 0.664 nan 8.270 nan 0.000 0.513 246 A N 1.832 124.710 122.820 0.096 0.000 2.546 246 A HA 0.082 4.402 4.320 -0.000 0.000 0.243 246 A C 0.149 177.799 177.584 0.110 0.000 1.063 246 A CA 0.136 52.266 52.037 0.155 0.000 0.757 246 A CB 0.112 19.309 19.000 0.329 0.000 0.991 246 A HN 0.008 nan 8.150 nan 0.000 0.503 247 E N 2.739 122.991 120.200 0.087 0.000 2.374 247 E HA 0.268 4.618 4.350 -0.000 0.000 0.260 247 E C -1.267 175.375 176.600 0.069 0.000 1.101 247 E CA -1.627 54.812 56.400 0.064 0.000 0.907 247 E CB 0.479 30.206 29.700 0.046 0.000 1.014 247 E HN 0.439 nan 8.360 nan 0.000 0.427 248 P HA -0.247 nan 4.420 nan 0.000 0.217 248 P C 0.575 177.903 177.300 0.047 0.000 1.148 248 P CA 1.600 64.733 63.100 0.054 0.000 0.828 248 P CB 0.198 31.922 31.700 0.041 0.000 0.783 249 A N 0.532 123.375 122.820 0.038 0.000 1.930 249 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 249 A C 2.062 179.663 177.584 0.027 0.000 1.175 249 A CA 1.812 53.866 52.037 0.028 0.000 0.627 249 A CB -1.081 17.932 19.000 0.022 0.000 0.815 249 A HN 0.101 nan 8.150 nan 0.000 0.443 250 D N 0.258 120.681 120.400 0.037 0.000 2.117 250 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 250 D C 2.001 178.314 176.300 0.023 0.000 0.982 250 D CA 1.093 55.109 54.000 0.028 0.000 0.828 250 D CB -0.336 40.496 40.800 0.054 0.000 0.967 250 D HN 0.459 nan 8.370 nan 0.000 0.464 251 L N 1.032 122.296 121.223 0.067 0.000 2.083 251 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 251 L C 2.371 179.276 176.870 0.058 0.000 1.083 251 L CA 1.111 56.005 54.840 0.090 0.000 0.752 251 L CB -0.477 41.665 42.059 0.138 0.000 0.899 251 L HN -0.007 nan 8.230 nan 0.000 0.433 252 E N 0.143 120.369 120.200 0.043 0.000 2.058 252 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 252 E C 2.120 178.729 176.600 0.015 0.000 0.997 252 E CA 1.206 57.625 56.400 0.031 0.000 0.801 252 E CB -0.214 29.501 29.700 0.024 0.000 0.746 252 E HN 0.232 nan 8.360 nan 0.000 0.450 253 L N 1.151 122.372 121.223 -0.002 0.000 2.046 253 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 253 L C 2.054 178.895 176.870 -0.049 0.000 1.077 253 L CA 1.508 56.334 54.840 -0.022 0.000 0.747 253 L CB -0.452 41.589 42.059 -0.030 0.000 0.896 253 L HN 0.134 nan 8.230 nan 0.000 0.432 254 L N -0.917 120.254 121.223 -0.087 0.000 2.079 254 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 254 L C 2.678 179.513 176.870 -0.058 0.000 1.081 254 L CA 1.072 55.796 54.840 -0.194 0.000 0.752 254 L CB -0.644 41.194 42.059 -0.368 0.000 0.896 254 L HN 0.376 nan 8.230 nan 0.000 0.433 255 Q N -0.299 119.534 119.800 0.055 0.000 2.119 255 Q HA -0.234 4.106 4.340 -0.000 0.000 0.201 255 Q C 1.986 178.021 176.000 0.057 0.000 0.972 255 Q CA 1.477 57.346 55.803 0.110 0.000 0.847 255 Q CB -0.141 28.648 28.738 0.086 0.000 0.903 255 Q HN 0.600 nan 8.270 nan 0.000 0.433 256 E N 0.749 120.965 120.200 0.026 0.000 2.077 256 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 256 E C 2.048 178.662 176.600 0.022 0.000 0.989 256 E CA 0.692 57.103 56.400 0.018 0.000 0.800 256 E CB -0.075 29.629 29.700 0.007 0.000 0.746 256 E HN 0.263 nan 8.360 nan 0.000 0.452 257 L N 0.665 121.892 121.223 0.007 0.000 2.093 257 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 257 L C 2.522 179.438 176.870 0.076 0.000 1.085 257 L CA 1.452 56.300 54.840 0.013 0.000 0.755 257 L CB -0.506 41.530 42.059 -0.039 0.000 0.904 257 L HN 0.267 nan 8.230 nan 0.000 0.435 258 N N -0.011 118.752 118.700 0.105 0.000 2.084 258 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 258 N C 2.017 177.598 175.510 0.118 0.000 1.030 258 N CA 1.164 54.334 53.050 0.200 0.000 0.849 258 N CB 0.087 38.709 38.487 0.226 0.000 1.012 258 N HN 0.114 nan 8.380 nan 0.000 0.423 259 R N -0.575 119.962 120.500 0.060 0.000 2.096 259 R HA -0.107 4.233 4.340 -0.000 0.000 0.240 259 R C 2.062 178.390 176.300 0.046 0.000 1.139 259 R CA 1.928 58.044 56.100 0.027 0.000 0.952 259 R CB -0.816 29.495 30.300 0.019 0.000 0.854 259 R HN 0.338 nan 8.270 nan 0.000 0.436 260 T N 0.464 115.052 114.554 0.058 0.000 2.708 260 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 260 T C 2.107 176.862 174.700 0.091 0.000 1.037 260 T CA 1.362 63.495 62.100 0.056 0.000 1.146 260 T CB -0.354 68.538 68.868 0.039 0.000 0.865 260 T HN 0.360 nan 8.240 nan 0.000 0.435 261 C N 1.449 120.838 119.300 0.150 0.000 2.422 261 C HA 0.025 4.485 4.460 -0.000 0.000 0.279 261 C C 2.898 178.108 174.990 0.367 0.000 1.305 261 C CA 0.136 59.292 59.018 0.230 0.000 1.757 261 C CB -0.989 26.912 27.740 0.269 0.000 1.962 261 C HN 0.443 nan 8.230 nan 0.000 0.499 262 R N 1.194 121.856 120.500 0.271 0.000 2.073 262 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 262 R C 2.387 178.740 176.300 0.089 0.000 1.134 262 R CA 1.727 57.890 56.100 0.106 0.000 0.952 262 R CB -1.084 29.155 30.300 -0.101 0.000 0.850 262 R HN 0.553 nan 8.270 nan 0.000 0.433 263 A N 0.846 123.705 122.820 0.065 0.000 1.930 263 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 263 A C 2.279 179.897 177.584 0.056 0.000 1.175 263 A CA 1.256 53.319 52.037 0.044 0.000 0.627 263 A CB -0.368 18.649 19.000 0.030 0.000 0.815 263 A HN 0.190 nan 8.150 nan 0.000 0.443 264 M N -1.083 118.561 119.600 0.073 0.000 2.175 264 M HA -0.193 4.287 4.480 -0.000 0.000 0.264 264 M C 2.439 178.780 176.300 0.068 0.000 1.063 264 M CA 1.874 57.210 55.300 0.059 0.000 1.119 264 M CB -0.287 32.344 32.600 0.052 0.000 1.377 264 M HN 0.664 nan 8.290 nan 0.000 0.415 265 Q N 0.501 120.371 119.800 0.117 0.000 2.084 265 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 265 Q C 2.047 178.094 176.000 0.078 0.000 0.978 265 Q CA 1.804 57.680 55.803 0.121 0.000 0.844 265 Q CB -0.042 28.840 28.738 0.239 0.000 0.898 265 Q HN 0.372 nan 8.270 nan 0.000 0.426 266 Q N 0.614 120.453 119.800 0.065 0.000 2.096 266 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 266 Q C 1.942 177.960 176.000 0.030 0.000 0.982 266 Q CA 2.146 57.972 55.803 0.039 0.000 0.850 266 Q CB -0.260 28.494 28.738 0.026 0.000 0.901 266 Q HN 0.283 nan 8.270 nan 0.000 0.422 267 R N -0.567 119.951 120.500 0.030 0.000 2.081 267 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 267 R C 1.974 178.286 176.300 0.020 0.000 1.131 267 R CA 1.852 57.965 56.100 0.022 0.000 0.960 267 R CB -0.925 29.387 30.300 0.020 0.000 0.856 267 R HN 0.242 nan 8.270 nan 0.000 0.436 268 V N 0.872 120.800 119.914 0.024 0.000 2.358 268 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 268 V C 2.324 178.429 176.094 0.018 0.000 1.047 268 V CA 1.803 64.114 62.300 0.018 0.000 1.035 268 V CB -0.443 31.390 31.823 0.017 0.000 0.658 268 V HN 0.303 nan 8.190 nan 0.000 0.452 269 L N -0.380 120.857 121.223 0.024 0.000 2.201 269 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 269 L C 2.495 179.374 176.870 0.015 0.000 1.105 269 L CA 1.447 56.300 54.840 0.021 0.000 0.775 269 L CB -0.517 41.557 42.059 0.027 0.000 0.913 269 L HN 0.420 nan 8.230 nan 0.000 0.440 270 E N -0.013 120.196 120.200 0.015 0.000 2.112 270 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 270 E C 2.334 178.940 176.600 0.009 0.000 0.979 270 E CA 0.748 57.155 56.400 0.011 0.000 0.814 270 E CB 0.029 29.735 29.700 0.010 0.000 0.762 270 E HN 0.449 nan 8.360 nan 0.000 0.460 271 L N 0.763 121.992 121.223 0.009 0.000 2.072 271 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 271 L C 2.386 179.259 176.870 0.005 0.000 1.079 271 L CA 0.672 55.516 54.840 0.006 0.000 0.752 271 L CB -0.302 41.761 42.059 0.006 0.000 0.906 271 L HN 0.154 nan 8.230 nan 0.000 0.436 272 I N 0.523 121.097 120.570 0.006 0.000 2.091 272 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 272 I C -0.268 175.852 176.117 0.004 0.000 1.046 272 I CA 1.957 63.260 61.300 0.005 0.000 1.306 272 I CB -1.577 36.427 38.000 0.007 0.000 1.018 272 I HN 0.284 nan 8.210 nan 0.000 0.404 273 P HA -0.129 nan 4.420 nan 0.000 0.229 273 P C 1.144 178.446 177.300 0.003 0.000 1.160 273 P CA 1.195 64.298 63.100 0.004 0.000 0.777 273 P CB -0.052 31.651 31.700 0.005 0.000 0.814 274 Q N -0.329 119.473 119.800 0.004 0.000 2.389 274 Q HA 0.134 4.474 4.340 -0.000 0.000 0.204 274 Q C 1.130 177.131 176.000 0.002 0.000 0.944 274 Q CA 0.403 56.208 55.803 0.003 0.000 0.908 274 Q CB 0.131 28.871 28.738 0.003 0.000 1.002 274 Q HN 0.414 nan 8.270 nan 0.000 0.493 275 I N 0.764 121.335 120.570 0.002 0.000 2.315 275 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 275 I C 0.963 177.081 176.117 0.001 0.000 1.006 275 I CA -0.413 60.888 61.300 0.002 0.000 1.265 275 I CB 1.650 39.651 38.000 0.001 0.000 1.387 275 I HN -0.062 nan 8.210 nan 0.000 0.475 276 A N 5.839 128.659 122.820 0.001 0.000 1.930 276 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 276 A C 1.289 178.873 177.584 0.000 0.000 1.176 276 A CA 0.546 52.584 52.037 0.001 0.000 0.632 276 A CB -0.236 18.765 19.000 0.001 0.000 0.819 276 A HN 0.791 nan 8.150 nan 0.000 0.445 277 N N 0.816 119.516 118.700 0.000 0.000 2.359 277 N HA -0.073 4.667 4.740 -0.000 0.000 0.261 277 N C 0.480 175.990 175.510 -0.000 0.000 1.267 277 N CA 0.514 53.563 53.050 -0.000 0.000 0.864 277 N CB 0.502 38.988 38.487 -0.000 0.000 1.063 277 N HN 0.515 nan 8.380 nan 0.000 0.474 278 E N 2.386 122.586 120.200 -0.000 0.000 2.107 278 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 278 E C 1.317 177.917 176.600 -0.001 0.000 0.982 278 E CA 0.783 57.182 56.400 -0.000 0.000 0.809 278 E CB 0.184 29.884 29.700 -0.000 0.000 0.756 278 E HN 0.629 nan 8.360 nan 0.000 0.459 279 Q N 0.363 120.162 119.800 -0.001 0.000 2.079 279 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 279 Q C 2.310 178.309 176.000 -0.002 0.000 0.974 279 Q CA 0.761 56.563 55.803 -0.002 0.000 0.840 279 Q CB -0.233 28.504 28.738 -0.002 0.000 0.898 279 Q HN 0.231 nan 8.270 nan 0.000 0.430 280 L N 0.627 121.849 121.223 -0.002 0.000 2.093 280 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 280 L C 2.055 178.924 176.870 -0.002 0.000 1.085 280 L CA 1.804 56.643 54.840 -0.002 0.000 0.755 280 L CB -0.859 41.199 42.059 -0.002 0.000 0.904 280 L HN 0.115 nan 8.230 nan 0.000 0.435 281 T N -0.920 113.634 114.554 -0.001 0.000 2.746 281 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 281 T C 1.724 176.423 174.700 -0.001 0.000 1.039 281 T CA 1.509 63.609 62.100 -0.000 0.000 1.142 281 T CB -0.091 68.777 68.868 0.000 0.000 0.866 281 T HN 0.330 nan 8.240 nan 0.000 0.444 282 E N 1.323 121.522 120.200 -0.002 0.000 2.106 282 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 282 E C 2.100 178.698 176.600 -0.005 0.000 0.984 282 E CA 1.287 57.685 56.400 -0.003 0.000 0.806 282 E CB -0.175 29.524 29.700 -0.003 0.000 0.750 282 E HN 0.598 nan 8.360 nan 0.000 0.458 283 E N -0.156 120.041 120.200 -0.005 0.000 2.058 283 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 283 E C 2.067 178.661 176.600 -0.009 0.000 0.997 283 E CA 1.292 57.687 56.400 -0.007 0.000 0.801 283 E CB -0.163 29.532 29.700 -0.007 0.000 0.746 283 E HN 0.335 nan 8.360 nan 0.000 0.450 284 L N 0.500 121.720 121.223 -0.006 0.000 2.083 284 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 284 L C 2.557 179.424 176.870 -0.006 0.000 1.083 284 L CA 0.733 55.569 54.840 -0.005 0.000 0.752 284 L CB -0.281 41.777 42.059 -0.001 0.000 0.899 284 L HN 0.246 nan 8.230 nan 0.000 0.433 285 L N -0.754 120.467 121.223 -0.004 0.000 2.093 285 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 285 L C 2.461 179.326 176.870 -0.009 0.000 1.085 285 L CA 0.771 55.609 54.840 -0.003 0.000 0.755 285 L CB -0.318 41.740 42.059 -0.001 0.000 0.904 285 L HN 0.230 nan 8.230 nan 0.000 0.435 286 I N -0.838 119.725 120.570 -0.012 0.000 2.252 286 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 286 I C 2.555 178.656 176.117 -0.027 0.000 1.102 286 I CA 1.207 62.496 61.300 -0.017 0.000 1.385 286 I CB -0.894 37.097 38.000 -0.016 0.000 1.064 286 I HN 0.046 nan 8.210 nan 0.000 0.414 287 V N 1.512 121.410 119.914 -0.026 0.000 2.332 287 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 287 V C 2.320 178.385 176.094 -0.048 0.000 1.055 287 V CA 2.206 64.483 62.300 -0.038 0.000 1.038 287 V CB -1.031 30.775 31.823 -0.028 0.000 0.651 287 V HN 0.433 nan 8.190 nan 0.000 0.450 288 N N 0.292 118.975 118.700 -0.028 0.000 2.166 288 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 288 N C 1.501 176.990 175.510 -0.035 0.000 1.019 288 N CA 1.569 54.606 53.050 -0.021 0.000 0.856 288 N CB -0.208 38.281 38.487 0.004 0.000 0.993 288 N HN 0.425 nan 8.380 nan 0.000 0.426 289 D N 0.007 120.388 120.400 -0.031 0.000 2.117 289 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 289 D C 1.415 177.676 176.300 -0.064 0.000 0.987 289 D CA 0.824 54.805 54.000 -0.032 0.000 0.829 289 D CB -0.472 40.314 40.800 -0.022 0.000 0.961 289 D HN 0.340 nan 8.370 nan 0.000 0.460 290 N N 0.395 119.047 118.700 -0.081 0.000 2.223 290 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 290 N C 2.090 177.475 175.510 -0.208 0.000 1.016 290 N CA 0.337 53.319 53.050 -0.113 0.000 0.863 290 N CB -0.301 38.130 38.487 -0.094 0.000 0.983 290 N HN 0.261 nan 8.380 nan 0.000 0.429 291 L N 0.867 121.934 121.223 -0.260 0.000 2.027 291 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 291 L C 1.808 178.253 176.870 -0.708 0.000 1.074 291 L CA 1.106 55.611 54.840 -0.559 0.000 0.745 291 L CB -0.454 41.370 42.059 -0.392 0.000 0.898 291 L HN 0.188 nan 8.230 nan 0.000 0.433 292 N N -0.308 118.250 118.700 -0.237 0.000 2.149 292 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 292 N C 1.544 177.039 175.510 -0.026 0.000 1.019 292 N CA 1.140 54.188 53.050 -0.003 0.000 0.857 292 N CB -0.069 38.451 38.487 0.056 0.000 0.997 292 N HN 0.314 nan 8.380 nan 0.000 0.426 293 N N 0.657 119.307 118.700 -0.084 0.000 2.120 293 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 293 N C 1.779 177.259 175.510 -0.049 0.000 1.024 293 N CA 0.625 53.647 53.050 -0.046 0.000 0.852 293 N CB -0.687 37.770 38.487 -0.051 0.000 1.003 293 N HN 0.078 nan 8.380 nan 0.000 0.424 294 V N 0.480 120.303 119.914 -0.151 0.000 2.548 294 V HA -0.125 3.995 4.120 -0.000 0.000 0.249 294 V C 1.593 177.709 176.094 0.037 0.000 1.055 294 V CA 1.187 63.418 62.300 -0.114 0.000 1.065 294 V CB -0.505 31.191 31.823 -0.213 0.000 0.681 294 V HN 0.004 nan 8.190 nan 0.000 0.462 295 F N -0.545 119.428 119.950 0.038 0.000 2.146 295 F HA -0.049 4.478 4.527 0.000 0.000 0.298 295 F C 2.049 177.883 175.800 0.056 0.000 1.096 295 F CA 1.271 59.307 58.000 0.061 0.000 1.275 295 F CB -1.134 37.886 39.000 0.033 0.000 1.008 295 F HN 0.168 nan 8.300 nan 0.000 0.480 296 L N 0.025 121.382 121.223 0.222 0.000 2.093 296 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 296 L C 2.452 179.385 176.870 0.105 0.000 1.085 296 L CA 1.520 56.433 54.840 0.122 0.000 0.755 296 L CB -0.593 41.513 42.059 0.078 0.000 0.904 296 L HN -0.012 nan 8.230 nan 0.000 0.435 297 R N -1.918 118.652 120.500 0.117 0.000 2.092 297 R HA -0.179 4.161 4.340 -0.000 0.000 0.231 297 R C 2.220 178.643 176.300 0.206 0.000 1.119 297 R CA 1.434 57.610 56.100 0.126 0.000 0.970 297 R CB -0.584 29.772 30.300 0.094 0.000 0.864 297 R HN 0.547 nan 8.270 nan 0.000 0.440 298 H N 0.485 119.605 119.070 0.083 0.000 2.389 298 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 298 H C 2.163 177.559 175.328 0.113 0.000 1.081 298 H CA 1.233 57.324 56.048 0.072 0.000 1.345 298 H CB 0.312 30.110 29.762 0.060 0.000 1.393 298 H HN 0.252 nan 8.280 nan 0.000 0.520 299 E N 0.884 121.143 120.200 0.099 0.000 2.077 299 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 299 E C 2.479 179.055 176.600 -0.039 0.000 0.989 299 E CA 0.773 57.158 56.400 -0.026 0.000 0.800 299 E CB -0.064 29.621 29.700 -0.024 0.000 0.746 299 E HN 0.401 nan 8.360 nan 0.000 0.452 300 R N -0.428 120.046 120.500 -0.044 0.000 2.081 300 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 300 R C 2.372 178.511 176.300 -0.269 0.000 1.131 300 R CA 1.462 57.409 56.100 -0.255 0.000 0.960 300 R CB -0.473 29.704 30.300 -0.204 0.000 0.856 300 R HN 0.235 nan 8.270 nan 0.000 0.436 301 F N 2.040 121.948 119.950 -0.069 0.000 2.126 301 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 301 F C 2.114 177.961 175.800 0.079 0.000 1.096 301 F CA 1.672 59.734 58.000 0.102 0.000 1.255 301 F CB -0.033 39.084 39.000 0.195 0.000 0.997 301 F HN 0.040 nan 8.300 nan 0.000 0.479 302 E N 0.341 120.715 120.200 0.291 0.000 2.106 302 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 302 E C 2.389 178.989 176.600 -0.001 0.000 0.984 302 E CA 0.897 57.382 56.400 0.142 0.000 0.806 302 E CB -0.337 29.395 29.700 0.053 0.000 0.750 302 E HN 0.506 nan 8.360 nan 0.000 0.458 303 R N -0.287 120.156 120.500 -0.094 0.000 2.081 303 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 303 R C 2.445 178.727 176.300 -0.030 0.000 1.131 303 R CA 1.175 57.201 56.100 -0.122 0.000 0.960 303 R CB -0.353 29.798 30.300 -0.250 0.000 0.856 303 R HN 0.208 nan 8.270 nan 0.000 0.436 304 F N 0.204 120.117 119.950 -0.060 0.000 2.102 304 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 304 F C 2.843 178.560 175.800 -0.139 0.000 1.105 304 F CA 0.686 58.623 58.000 -0.106 0.000 1.239 304 F CB -0.149 38.761 39.000 -0.151 0.000 0.991 304 F HN 0.008 nan 8.300 nan 0.000 0.474 305 R N 0.579 121.079 120.500 -0.000 0.000 2.096 305 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 305 R C 1.039 177.338 176.300 -0.003 0.000 1.127 305 R CA 1.599 57.660 56.100 -0.064 0.000 0.968 305 R CB -0.348 29.891 30.300 -0.102 0.000 0.861 305 R HN 0.337 nan 8.270 nan 0.000 0.440 306 T N -3.324 111.239 114.554 0.016 0.000 2.892 306 T HA 0.608 4.958 4.350 -0.000 0.000 0.280 306 T C 0.642 175.356 174.700 0.023 0.000 1.004 306 T CA -0.385 61.725 62.100 0.016 0.000 0.950 306 T CB 1.197 70.072 68.868 0.012 0.000 1.309 306 T HN 0.409 nan 8.240 nan 0.000 0.592 307 G N 0.000 108.810 108.800 0.016 0.000 5.446 307 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 307 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 307 G CA 0.000 45.111 45.100 0.018 0.000 0.502 307 G HN 0.000 nan 8.290 nan 0.000 0.925