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 1b0v_1_B DATA FIRST_RESID 201 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECN DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 201 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.642 177.584 0.097 0.000 1.274 201 A CA 0.000 52.115 52.037 0.130 0.000 0.836 201 A CB 0.000 19.051 19.000 0.085 0.000 0.831 202 F N 0.209 120.184 119.950 0.041 0.000 2.440 202 F HA 0.713 5.239 4.527 -0.002 0.000 0.328 202 F C 0.314 176.160 175.800 0.077 0.000 1.070 202 F CA -0.377 57.667 58.000 0.073 0.000 1.011 202 F CB 2.234 41.277 39.000 0.072 0.000 1.226 202 F HN 0.384 nan 8.300 nan 0.000 0.491 203 V N 2.552 122.625 119.914 0.265 0.000 2.638 203 V HA 0.408 4.527 4.120 -0.002 0.000 0.306 203 V C -0.860 175.405 176.094 0.286 0.000 1.052 203 V CA -0.962 61.477 62.300 0.232 0.000 0.885 203 V CB 1.809 33.747 31.823 0.192 0.000 0.999 203 V HN 0.439 nan 8.190 nan 0.000 0.424 204 V N 4.381 124.452 119.914 0.263 0.000 2.432 204 V HA 0.564 4.682 4.120 -0.002 0.000 0.275 204 V C 0.747 177.012 176.094 0.286 0.000 1.043 204 V CA 0.140 62.586 62.300 0.243 0.000 0.925 204 V CB 1.514 33.388 31.823 0.084 0.000 0.985 204 V HN 1.129 nan 8.190 nan 0.000 0.466 205 T N 0.025 114.657 114.554 0.129 0.000 2.797 205 T HA 0.282 4.631 4.350 -0.002 0.000 0.267 205 T C 0.963 175.366 174.700 -0.495 0.000 0.986 205 T CA 0.149 61.970 62.100 -0.465 0.000 0.999 205 T CB 0.807 69.502 68.868 -0.288 0.000 1.508 205 T HN 0.506 nan 8.240 nan 0.000 0.595 206 D N 0.190 120.089 120.400 -0.836 0.000 2.158 206 D HA -0.170 4.468 4.640 -0.002 0.000 0.197 206 D C 1.843 178.164 176.300 0.036 0.000 0.995 206 D CA 1.224 55.061 54.000 -0.272 0.000 0.846 206 D CB -0.232 40.551 40.800 -0.029 0.000 0.941 206 D HN 0.500 nan 8.370 nan 0.000 0.456 207 N N -0.677 118.069 118.700 0.077 0.000 2.512 207 N HA -0.098 4.641 4.740 -0.002 0.000 0.183 207 N C 1.441 177.058 175.510 0.179 0.000 1.073 207 N CA 0.339 53.476 53.050 0.145 0.000 0.911 207 N CB -0.463 38.113 38.487 0.148 0.000 0.964 207 N HN 0.341 nan 8.380 nan 0.000 0.447 208 C N 0.150 119.590 119.300 0.234 0.000 2.446 208 C HA 0.117 4.576 4.460 -0.002 0.000 0.277 208 C C 1.056 176.212 174.990 0.276 0.000 1.275 208 C CA -0.316 58.870 59.018 0.280 0.000 1.727 208 C CB -1.055 26.921 27.740 0.395 0.000 2.010 208 C HN 0.331 nan 8.230 nan 0.000 0.486 209 I N 2.432 123.188 120.570 0.309 0.000 2.821 209 I HA -0.025 4.144 4.170 -0.002 0.000 0.294 209 I C 1.076 177.190 176.117 -0.005 0.000 1.210 209 I CA 0.850 62.235 61.300 0.142 0.000 1.430 209 I CB 0.157 38.163 38.000 0.010 0.000 1.356 209 I HN 0.449 nan 8.210 nan 0.000 0.563 210 K N 2.588 122.925 120.400 -0.105 0.000 3.130 210 K HA -0.235 4.084 4.320 -0.002 0.000 0.282 210 K C 0.435 176.920 176.600 -0.191 0.000 1.145 210 K CA 0.778 56.899 56.287 -0.276 0.000 0.831 210 K CB -1.697 30.382 32.500 -0.702 0.000 1.226 210 K HN 0.793 nan 8.250 nan 0.000 0.478 211 C N -0.201 119.003 119.300 -0.161 0.000 2.853 211 C HA 0.122 4.581 4.460 -0.002 0.000 0.270 211 C C 0.944 175.665 174.990 -0.448 0.000 2.026 211 C CA 0.127 58.918 59.018 -0.378 0.000 1.864 211 C CB 0.152 27.639 27.740 -0.421 0.000 1.431 211 C HN 0.591 nan 8.230 nan 0.000 0.769 212 K N 0.413 120.657 120.400 -0.259 0.000 3.689 212 K HA -0.225 4.093 4.320 -0.002 0.000 0.276 212 K C -0.096 176.407 176.600 -0.161 0.000 0.932 212 K CA 0.106 56.308 56.287 -0.141 0.000 0.758 212 K CB -1.114 31.331 32.500 -0.090 0.000 1.500 212 K HN 0.715 nan 8.250 nan 0.000 0.448 213 Y N 0.140 120.423 120.300 -0.029 0.000 2.293 213 Y HA -0.198 4.350 4.550 -0.002 0.000 0.291 213 Y C 2.219 178.070 175.900 -0.082 0.000 1.137 213 Y CA 1.771 59.844 58.100 -0.046 0.000 1.202 213 Y CB -0.128 38.306 38.460 -0.042 0.000 0.990 213 Y HN 0.728 nan 8.280 nan 0.000 0.537 214 T N -4.079 110.492 114.554 0.028 0.000 7.366 214 T HA -0.350 3.999 4.350 -0.002 0.000 0.298 214 T C 0.863 175.484 174.700 -0.132 0.000 2.046 214 T CA 1.030 63.071 62.100 -0.099 0.000 3.126 214 T CB -1.968 66.842 68.868 -0.097 0.000 2.130 214 T HN 0.453 nan 8.240 nan 0.000 1.215 215 D N 1.053 121.406 120.400 -0.078 0.000 2.190 215 D HA -0.150 4.489 4.640 -0.002 0.000 0.200 215 D C 2.641 178.834 176.300 -0.179 0.000 0.992 215 D CA 1.872 55.806 54.000 -0.109 0.000 0.854 215 D CB -0.657 40.085 40.800 -0.097 0.000 0.936 215 D HN 1.001 nan 8.370 nan 0.000 0.462 216 C N 0.695 119.839 119.300 -0.260 0.000 2.403 216 C HA -0.125 4.334 4.460 -0.002 0.000 0.277 216 C C 2.924 177.599 174.990 -0.525 0.000 1.248 216 C CA 0.925 59.703 59.018 -0.399 0.000 1.762 216 C CB -1.584 25.809 27.740 -0.578 0.000 2.014 216 C HN 0.276 nan 8.230 nan 0.000 0.486 217 V N 0.157 119.728 119.914 -0.571 0.000 2.626 217 V HA -0.125 3.994 4.120 -0.002 0.000 0.252 217 V C 2.426 178.427 176.094 -0.157 0.000 1.067 217 V CA 2.416 64.483 62.300 -0.388 0.000 1.081 217 V CB -1.082 30.588 31.823 -0.255 0.000 0.686 217 V HN 0.532 nan 8.190 nan 0.000 0.468 218 E N 0.445 120.561 120.200 -0.139 0.000 2.085 218 E HA -0.132 4.217 4.350 -0.002 0.000 0.194 218 E C 2.057 178.623 176.600 -0.057 0.000 0.994 218 E CA 1.712 58.063 56.400 -0.081 0.000 0.801 218 E CB -0.329 29.327 29.700 -0.073 0.000 0.743 218 E HN 0.487 nan 8.360 nan 0.000 0.453 219 V N -0.257 119.618 119.914 -0.065 0.000 3.541 219 V HA 0.018 4.137 4.120 -0.002 0.000 0.267 219 V C 0.388 176.477 176.094 -0.008 0.000 1.213 219 V CA 0.100 62.375 62.300 -0.042 0.000 1.149 219 V CB -0.047 31.739 31.823 -0.062 0.000 0.822 219 V HN 0.354 nan 8.190 nan 0.000 0.462 220 C N 3.716 123.038 119.300 0.037 0.000 2.555 220 C HA 0.329 4.788 4.460 -0.002 0.000 0.385 220 C C 0.197 175.214 174.990 0.045 0.000 1.296 220 C CA -1.140 57.935 59.018 0.095 0.000 1.757 220 C CB 0.493 28.396 27.740 0.272 0.000 2.445 220 C HN 0.513 nan 8.230 nan 0.000 0.571 221 P HA -0.094 nan 4.420 nan 0.000 0.220 221 P C 0.948 178.255 177.300 0.012 0.000 1.148 221 P CA 1.767 64.873 63.100 0.009 0.000 0.803 221 P CB -0.135 31.566 31.700 0.001 0.000 0.782 222 V N -5.066 114.859 119.914 0.018 0.000 3.578 222 V HA 0.282 4.401 4.120 -0.002 0.000 0.290 222 V C -0.205 175.895 176.094 0.011 0.000 1.376 222 V CA -0.185 62.121 62.300 0.010 0.000 1.083 222 V CB -1.088 30.737 31.823 0.004 0.000 0.911 222 V HN -0.080 nan 8.190 nan 0.000 0.433 223 D N 1.345 121.763 120.400 0.029 0.000 2.828 223 D HA -0.181 4.458 4.640 -0.002 0.000 0.241 223 D C 0.697 176.975 176.300 -0.036 0.000 1.142 223 D CA 1.220 55.233 54.000 0.021 0.000 0.755 223 D CB -1.307 39.486 40.800 -0.011 0.000 1.014 223 D HN 0.930 nan 8.370 nan 0.000 0.420 224 C N -1.111 118.164 119.300 -0.042 0.000 2.668 224 C HA 0.494 4.952 4.460 -0.002 0.000 0.301 224 C C 0.632 175.493 174.990 -0.215 0.000 1.351 224 C CA -1.038 57.946 59.018 -0.058 0.000 1.757 224 C CB -1.352 26.362 27.740 -0.042 0.000 2.179 224 C HN 0.180 nan 8.230 nan 0.000 0.586 225 F N 1.441 121.301 119.950 -0.150 0.000 2.404 225 F HA 0.568 5.094 4.527 -0.002 0.000 0.345 225 F C 0.099 175.676 175.800 -0.371 0.000 1.110 225 F CA -0.227 57.708 58.000 -0.108 0.000 1.130 225 F CB 0.657 39.603 39.000 -0.091 0.000 1.129 225 F HN 0.170 nan 8.300 nan 0.000 0.500 226 Y N 1.408 121.859 120.300 0.253 0.000 2.393 226 Y HA 0.322 4.871 4.550 -0.002 0.000 0.341 226 Y C -0.058 176.015 175.900 0.289 0.000 0.988 226 Y CA -1.020 57.237 58.100 0.263 0.000 1.078 226 Y CB 1.596 40.228 38.460 0.288 0.000 1.203 226 Y HN 0.486 nan 8.280 nan 0.000 0.453 227 E N 1.698 122.025 120.200 0.212 0.000 2.191 227 E HA 0.631 4.980 4.350 -0.002 0.000 0.278 227 E C -0.528 175.675 176.600 -0.662 0.000 0.972 227 E CA -0.512 55.825 56.400 -0.106 0.000 0.804 227 E CB 1.209 30.838 29.700 -0.118 0.000 1.110 227 E HN 0.913 nan 8.360 nan 0.000 0.394 228 G N 3.307 111.412 108.800 -1.158 0.000 2.714 228 G HA2 0.349 4.307 3.960 -0.002 0.000 0.292 228 G HA3 0.349 4.307 3.960 -0.002 0.000 0.292 228 G C -2.227 172.227 174.900 -0.744 0.000 1.308 228 G CA -1.318 42.635 45.100 -1.911 0.000 0.964 228 G HN 0.359 nan 8.290 nan 0.000 0.484 229 P HA -0.085 nan 4.420 nan 0.000 0.216 229 P C 0.847 178.061 177.300 -0.143 0.000 1.153 229 P CA 1.641 64.615 63.100 -0.209 0.000 0.858 229 P CB 0.248 31.881 31.700 -0.113 0.000 0.789 230 N N -3.204 115.451 118.700 -0.075 0.000 2.377 230 N HA 0.159 4.898 4.740 -0.002 0.000 0.259 230 N C -0.673 174.920 175.510 0.139 0.000 1.332 230 N CA -0.471 52.567 53.050 -0.020 0.000 0.877 230 N CB -0.282 38.170 38.487 -0.059 0.000 1.299 230 N HN 0.042 nan 8.380 nan 0.000 0.501 231 F N -0.074 119.842 119.950 -0.057 0.000 2.713 231 F HA 0.667 5.193 4.527 -0.002 0.000 0.311 231 F C -2.155 173.705 175.800 0.099 0.000 1.141 231 F CA -1.231 56.826 58.000 0.095 0.000 0.939 231 F CB 0.992 40.163 39.000 0.286 0.000 1.325 231 F HN -0.142 nan 8.300 nan 0.000 0.453 232 L N 3.432 124.438 121.223 -0.361 0.000 2.341 232 L HA 0.866 5.205 4.340 -0.002 0.000 0.267 232 L C -0.804 175.834 176.870 -0.387 0.000 1.009 232 L CA -0.864 53.864 54.840 -0.188 0.000 0.819 232 L CB 2.110 44.159 42.059 -0.016 0.000 1.323 232 L HN 0.565 nan 8.230 nan 0.000 0.425 233 V N -0.742 119.224 119.914 0.087 0.000 3.074 233 V HA 0.667 4.786 4.120 -0.002 0.000 0.314 233 V C -0.456 175.716 176.094 0.130 0.000 1.117 233 V CA -0.860 61.474 62.300 0.057 0.000 1.014 233 V CB 2.100 33.995 31.823 0.120 0.000 1.057 233 V HN 0.524 nan 8.190 nan 0.000 0.438 234 I N 1.893 122.470 120.570 0.012 0.000 2.377 234 I HA 0.372 4.541 4.170 -0.002 0.000 0.293 234 I C -0.372 175.758 176.117 0.022 0.000 0.987 234 I CA -0.546 60.663 61.300 -0.151 0.000 1.185 234 I CB 1.230 39.124 38.000 -0.177 0.000 1.341 234 I HN 0.766 nan 8.210 nan 0.000 0.455 235 H N 9.157 128.242 119.070 0.025 0.000 2.934 235 H HA 0.182 4.737 4.556 -0.002 0.000 0.273 235 H C -1.774 173.548 175.328 -0.010 0.000 1.121 235 H CA -2.264 53.787 56.048 0.005 0.000 1.451 235 H CB 1.261 31.052 29.762 0.048 0.000 1.469 235 H HN 0.373 nan 8.280 nan 0.000 0.476 236 P HA -0.153 nan 4.420 nan 0.000 0.218 236 P C 0.684 178.084 177.300 0.167 0.000 1.148 236 P CA 0.983 64.160 63.100 0.128 0.000 0.822 236 P CB 0.679 32.404 31.700 0.042 0.000 0.784 237 D N 0.364 120.926 120.400 0.270 0.000 2.149 237 D HA -0.111 4.528 4.640 -0.002 0.000 0.201 237 D C 1.971 178.288 176.300 0.027 0.000 0.972 237 D CA 1.030 55.099 54.000 0.116 0.000 0.835 237 D CB -0.371 40.484 40.800 0.091 0.000 0.966 237 D HN 0.392 nan 8.370 nan 0.000 0.476 238 E N -0.082 120.109 120.200 -0.016 0.000 2.158 238 E HA -0.033 4.316 4.350 -0.002 0.000 0.191 238 E C 0.817 177.424 176.600 0.010 0.000 0.982 238 E CA -0.009 56.366 56.400 -0.041 0.000 0.823 238 E CB 0.152 29.806 29.700 -0.077 0.000 0.766 238 E HN 0.105 nan 8.360 nan 0.000 0.468 239 C N 2.106 121.431 119.300 0.042 0.000 2.651 239 C HA 0.026 4.484 4.460 -0.002 0.000 0.410 239 C C 1.592 176.618 174.990 0.061 0.000 1.372 239 C CA -0.239 58.804 59.018 0.042 0.000 1.707 239 C CB -1.347 26.437 27.740 0.073 0.000 2.501 239 C HN 0.432 nan 8.230 nan 0.000 0.598 240 N N 2.061 120.787 118.700 0.043 0.000 2.036 240 N HA -0.171 4.568 4.740 -0.002 0.000 0.199 240 N C 0.330 175.887 175.510 0.078 0.000 1.036 240 N CA 2.123 55.198 53.050 0.042 0.000 0.870 240 N CB -0.028 38.469 38.487 0.016 0.000 1.055 240 N HN 0.844 nan 8.380 nan 0.000 0.436 241 D N -2.062 118.410 120.400 0.120 0.000 2.956 241 D HA -0.124 4.515 4.640 -0.002 0.000 0.223 241 D C 0.829 177.211 176.300 0.137 0.000 1.102 241 D CA 0.642 54.793 54.000 0.252 0.000 0.797 241 D CB -1.577 39.372 40.800 0.249 0.000 1.094 241 D HN 0.579 nan 8.370 nan 0.000 0.438 242 C N -1.066 118.219 119.300 -0.026 0.000 2.481 242 C HA 0.580 5.038 4.460 -0.002 0.000 0.275 242 C C 2.107 176.996 174.990 -0.168 0.000 1.419 242 C CA 1.157 60.135 59.018 -0.066 0.000 1.773 242 C CB -0.291 27.412 27.740 -0.061 0.000 1.862 242 C HN 1.052 nan 8.230 nan 0.000 0.530 243 A N 0.055 122.588 122.820 -0.479 0.000 3.413 243 A HA -0.222 4.097 4.320 -0.002 0.000 0.268 243 A C 1.105 178.462 177.584 -0.379 0.000 1.128 243 A CA 1.363 52.990 52.037 -0.683 0.000 1.062 243 A CB -2.098 16.812 19.000 -0.151 0.000 1.121 243 A HN 0.631 nan 8.150 nan 0.000 0.895 244 L N -0.161 120.905 121.223 -0.261 0.000 2.201 244 L HA -0.142 4.197 4.340 -0.002 0.000 0.212 244 L C 2.781 179.570 176.870 -0.134 0.000 1.105 244 L CA 2.309 57.061 54.840 -0.147 0.000 0.775 244 L CB -1.130 40.871 42.059 -0.096 0.000 0.913 244 L HN 1.036 nan 8.230 nan 0.000 0.440 245 C N -1.383 117.822 119.300 -0.158 0.000 2.467 245 C HA -0.023 4.436 4.460 -0.002 0.000 0.279 245 C C 2.444 177.381 174.990 -0.089 0.000 1.347 245 C CA 0.338 59.304 59.018 -0.086 0.000 1.748 245 C CB -1.245 26.534 27.740 0.064 0.000 1.977 245 C HN 0.676 nan 8.230 nan 0.000 0.501 246 E N 2.635 122.762 120.200 -0.121 0.000 2.347 246 E HA -0.017 4.332 4.350 -0.002 0.000 0.196 246 E C -0.684 175.874 176.600 -0.070 0.000 1.008 246 E CA 0.934 57.300 56.400 -0.058 0.000 0.852 246 E CB -1.276 28.445 29.700 0.035 0.000 0.783 246 E HN 0.470 nan 8.360 nan 0.000 0.505 247 P HA -0.093 nan 4.420 nan 0.000 0.219 247 P C 0.896 178.146 177.300 -0.084 0.000 1.150 247 P CA 0.965 64.024 63.100 -0.068 0.000 0.814 247 P CB 0.161 31.828 31.700 -0.055 0.000 0.787 248 E N -0.878 119.268 120.200 -0.090 0.000 2.274 248 E HA -0.080 4.268 4.350 -0.002 0.000 0.194 248 E C 0.675 177.203 176.600 -0.120 0.000 0.996 248 E CA 0.303 56.641 56.400 -0.104 0.000 0.840 248 E CB -1.050 28.586 29.700 -0.107 0.000 0.772 248 E HN 0.195 nan 8.360 nan 0.000 0.491 249 C N 3.049 122.285 119.300 -0.106 0.000 2.624 249 C HA 0.135 4.594 4.460 -0.002 0.000 0.397 249 C C -1.140 173.761 174.990 -0.149 0.000 1.331 249 C CA -1.673 57.289 59.018 -0.095 0.000 1.716 249 C CB 0.122 27.839 27.740 -0.040 0.000 2.452 249 C HN 0.079 nan 8.230 nan 0.000 0.586 250 P HA -0.079 nan 4.420 nan 0.000 0.218 250 P C 1.122 178.278 177.300 -0.241 0.000 1.148 250 P CA 1.901 64.721 63.100 -0.467 0.000 0.822 250 P CB 0.102 31.134 31.700 -1.113 0.000 0.784 251 A N -1.375 121.442 122.820 -0.005 0.000 2.251 251 A HA -0.028 4.290 4.320 -0.002 0.000 0.209 251 A C 0.733 178.358 177.584 0.070 0.000 1.187 251 A CA 0.279 52.429 52.037 0.189 0.000 0.823 251 A CB -0.684 18.535 19.000 0.364 0.000 0.846 251 A HN -0.008 nan 8.150 nan 0.000 0.486 252 Q N -2.129 117.660 119.800 -0.018 0.000 2.435 252 Q HA -0.273 4.066 4.340 -0.002 0.000 0.312 252 Q C 0.876 176.790 176.000 -0.143 0.000 1.333 252 Q CA 0.827 56.572 55.803 -0.096 0.000 0.883 252 Q CB -2.193 26.495 28.738 -0.083 0.000 1.170 252 Q HN 0.860 nan 8.270 nan 0.000 0.443 253 A N -0.814 121.972 122.820 -0.056 0.000 2.267 253 A HA 0.250 4.568 4.320 -0.002 0.000 0.213 253 A C 0.899 178.462 177.584 -0.036 0.000 1.192 253 A CA -0.119 51.923 52.037 0.008 0.000 0.851 253 A CB 0.535 19.610 19.000 0.125 0.000 0.881 253 A HN 0.374 nan 8.150 nan 0.000 0.494 254 I N 0.363 120.858 120.570 -0.124 0.000 2.428 254 I HA 0.387 4.555 4.170 -0.002 0.000 0.289 254 I C -0.875 175.109 176.117 -0.221 0.000 1.019 254 I CA -0.043 61.262 61.300 0.008 0.000 1.351 254 I CB 0.924 39.002 38.000 0.129 0.000 1.412 254 I HN 0.129 nan 8.210 nan 0.000 0.513 255 F N 2.968 123.038 119.950 0.200 0.000 2.588 255 F HA 0.289 4.815 4.527 -0.001 0.000 0.310 255 F C 0.475 176.178 175.800 -0.162 0.000 1.082 255 F CA -0.735 57.317 58.000 0.087 0.000 0.929 255 F CB 1.824 40.826 39.000 0.003 0.000 1.254 255 F HN 0.275 nan 8.300 nan 0.000 0.455 256 S N 0.904 116.442 115.700 -0.270 0.000 2.568 256 S HA -0.009 4.459 4.470 -0.002 0.000 0.282 256 S C 1.302 175.695 174.600 -0.346 0.000 1.338 256 S CA -0.105 57.529 58.200 -0.942 0.000 1.045 256 S CB 0.739 63.559 63.200 -0.634 0.000 0.873 256 S HN 0.865 nan 8.310 nan 0.000 0.516 257 E N 1.907 121.913 120.200 -0.323 0.000 2.085 257 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 257 E C 1.025 177.568 176.600 -0.094 0.000 0.994 257 E CA 1.950 58.273 56.400 -0.129 0.000 0.801 257 E CB -0.219 29.423 29.700 -0.097 0.000 0.743 257 E HN 0.938 nan 8.360 nan 0.000 0.453 258 D N -0.722 119.612 120.400 -0.109 0.000 2.378 258 D HA -0.102 4.537 4.640 -0.002 0.000 0.227 258 D C 0.888 177.150 176.300 -0.064 0.000 1.012 258 D CA 0.615 54.571 54.000 -0.073 0.000 0.905 258 D CB 0.074 40.837 40.800 -0.063 0.000 0.895 258 D HN 0.257 nan 8.370 nan 0.000 0.532 259 E N -0.160 119.998 120.200 -0.069 0.000 2.601 259 E HA 0.135 4.483 4.350 -0.002 0.000 0.219 259 E C -0.332 176.163 176.600 -0.175 0.000 0.964 259 E CA -0.246 56.128 56.400 -0.044 0.000 1.050 259 E CB 1.336 31.078 29.700 0.070 0.000 1.068 259 E HN 0.069 nan 8.360 nan 0.000 0.496 260 V N 3.934 123.716 119.914 -0.220 0.000 2.557 260 V HA -0.006 4.113 4.120 -0.002 0.000 0.301 260 V C -2.013 173.859 176.094 -0.370 0.000 1.026 260 V CA -0.790 61.269 62.300 -0.403 0.000 1.137 260 V CB 0.048 31.773 31.823 -0.163 0.000 0.917 260 V HN 0.040 nan 8.190 nan 0.000 0.484 261 P HA 0.009 nan 4.420 nan 0.000 0.268 261 P C 0.918 178.131 177.300 -0.144 0.000 1.208 261 P CA -0.091 62.840 63.100 -0.282 0.000 0.777 261 P CB 0.547 32.075 31.700 -0.286 0.000 0.875 262 E N 2.232 122.380 120.200 -0.087 0.000 2.110 262 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 262 E C 0.728 177.315 176.600 -0.021 0.000 0.988 262 E CA 1.546 57.918 56.400 -0.047 0.000 0.804 262 E CB -0.303 29.377 29.700 -0.033 0.000 0.745 262 E HN 0.490 nan 8.360 nan 0.000 0.458 263 D N -0.856 119.535 120.400 -0.014 0.000 2.338 263 D HA -0.102 4.537 4.640 -0.002 0.000 0.239 263 D C 1.257 177.594 176.300 0.062 0.000 1.095 263 D CA 0.215 54.226 54.000 0.019 0.000 0.888 263 D CB -0.200 40.614 40.800 0.024 0.000 0.899 263 D HN 0.258 nan 8.370 nan 0.000 0.525 264 M N -0.275 119.358 119.600 0.056 0.000 2.504 264 M HA 0.099 4.578 4.480 -0.002 0.000 0.370 264 M C 0.984 177.414 176.300 0.218 0.000 1.110 264 M CA -0.312 55.103 55.300 0.193 0.000 0.938 264 M CB 1.033 33.662 32.600 0.047 0.000 1.460 264 M HN -0.205 nan 8.290 nan 0.000 0.535 265 Q N 1.037 120.891 119.800 0.089 0.000 2.234 265 Q HA -0.186 4.153 4.340 -0.002 0.000 0.206 265 Q C 1.212 177.257 176.000 0.075 0.000 0.980 265 Q CA 1.676 57.515 55.803 0.060 0.000 0.869 265 Q CB -0.146 28.599 28.738 0.011 0.000 0.912 265 Q HN 0.568 nan 8.270 nan 0.000 0.436 266 E N -0.054 120.173 120.200 0.045 0.000 2.171 266 E HA -0.163 4.185 4.350 -0.002 0.000 0.197 266 E C 1.563 178.109 176.600 -0.091 0.000 0.997 266 E CA 0.898 57.250 56.400 -0.081 0.000 0.810 266 E CB -0.632 28.923 29.700 -0.242 0.000 0.738 266 E HN 0.357 nan 8.360 nan 0.000 0.467 267 F N 0.257 120.220 119.950 0.020 0.000 2.451 267 F HA 0.019 4.545 4.527 -0.002 0.000 0.299 267 F C 1.847 177.690 175.800 0.072 0.000 1.101 267 F CA 0.542 58.587 58.000 0.074 0.000 1.436 267 F CB -0.202 38.877 39.000 0.132 0.000 1.074 267 F HN -0.013 nan 8.300 nan 0.000 0.553 268 I N -0.446 120.241 120.570 0.196 0.000 2.163 268 I HA -0.312 3.857 4.170 -0.002 0.000 0.240 268 I C 2.565 178.711 176.117 0.048 0.000 1.081 268 I CA 1.461 62.825 61.300 0.108 0.000 1.353 268 I CB -0.586 37.448 38.000 0.056 0.000 1.054 268 I HN 0.144 nan 8.210 nan 0.000 0.407 269 Q N 0.948 120.754 119.800 0.010 0.000 2.167 269 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 269 Q C 2.415 178.383 176.000 -0.053 0.000 0.970 269 Q CA 1.168 56.951 55.803 -0.034 0.000 0.855 269 Q CB 0.092 28.799 28.738 -0.052 0.000 0.911 269 Q HN 0.530 nan 8.270 nan 0.000 0.438 270 L N 0.639 121.838 121.223 -0.040 0.000 2.083 270 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 270 L C 1.991 178.857 176.870 -0.006 0.000 1.083 270 L CA 1.153 55.959 54.840 -0.056 0.000 0.752 270 L CB -0.403 41.620 42.059 -0.060 0.000 0.899 270 L HN 0.403 nan 8.230 nan 0.000 0.433 271 N N -0.546 118.200 118.700 0.076 0.000 2.270 271 N HA -0.121 4.617 4.740 -0.002 0.000 0.181 271 N C 1.785 177.237 175.510 -0.096 0.000 1.016 271 N CA 1.098 54.182 53.050 0.057 0.000 0.870 271 N CB 0.163 38.722 38.487 0.120 0.000 0.979 271 N HN 0.314 nan 8.380 nan 0.000 0.431 272 A N 1.931 124.683 122.820 -0.113 0.000 1.855 272 A HA -0.115 4.204 4.320 -0.002 0.000 0.215 272 A C 2.070 179.506 177.584 -0.245 0.000 1.191 272 A CA 1.086 53.006 52.037 -0.194 0.000 0.613 272 A CB -0.286 18.642 19.000 -0.121 0.000 0.829 272 A HN 0.152 nan 8.150 nan 0.000 0.442 273 E N 0.178 120.260 120.200 -0.197 0.000 2.031 273 E HA -0.138 4.210 4.350 -0.002 0.000 0.193 273 E C 2.042 178.466 176.600 -0.294 0.000 0.994 273 E CA 1.117 57.387 56.400 -0.217 0.000 0.800 273 E CB -0.467 29.121 29.700 -0.186 0.000 0.752 273 E HN 0.643 nan 8.360 nan 0.000 0.447 274 L N 0.443 121.449 121.223 -0.362 0.000 2.291 274 L HA -0.016 4.323 4.340 -0.002 0.000 0.214 274 L C 2.421 179.024 176.870 -0.445 0.000 1.120 274 L CA 0.530 55.010 54.840 -0.600 0.000 0.799 274 L CB -0.382 41.140 42.059 -0.896 0.000 0.925 274 L HN 0.040 nan 8.230 nan 0.000 0.446 275 A N -0.224 122.394 122.820 -0.337 0.000 2.015 275 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 275 A C 2.133 179.426 177.584 -0.484 0.000 1.163 275 A CA 1.158 52.958 52.037 -0.395 0.000 0.646 275 A CB -0.187 18.457 19.000 -0.594 0.000 0.806 275 A HN 0.299 nan 8.150 nan 0.000 0.448 276 E N -0.259 119.722 120.200 -0.366 0.000 2.204 276 E HA -0.103 4.246 4.350 -0.002 0.000 0.194 276 E C 1.980 178.504 176.600 -0.126 0.000 0.989 276 E CA 1.692 57.959 56.400 -0.223 0.000 0.824 276 E CB -0.267 29.327 29.700 -0.177 0.000 0.756 276 E HN 0.691 nan 8.360 nan 0.000 0.477 277 V N -4.243 115.597 119.914 -0.122 0.000 3.645 277 V HA 0.234 4.353 4.120 -0.002 0.000 0.275 277 V C 0.488 176.705 176.094 0.206 0.000 1.356 277 V CA -0.459 61.838 62.300 -0.006 0.000 1.051 277 V CB -0.066 31.712 31.823 -0.074 0.000 0.828 277 V HN -0.051 nan 8.190 nan 0.000 0.441 278 W N 2.436 123.772 121.300 0.060 0.000 2.448 278 W HA 0.626 5.285 4.660 -0.002 0.000 0.339 278 W C -2.377 174.290 176.519 0.246 0.000 1.124 278 W CA -2.927 54.502 57.345 0.140 0.000 1.262 278 W CB 0.436 29.997 29.460 0.168 0.000 1.251 278 W HN 0.013 nan 8.180 nan 0.000 0.597 279 P HA -0.059 nan 4.420 nan 0.000 0.271 279 P C -0.024 177.449 177.300 0.289 0.000 1.216 279 P CA 0.033 63.312 63.100 0.298 0.000 0.771 279 P CB 0.656 32.438 31.700 0.137 0.000 0.864 280 N N 2.452 121.256 118.700 0.173 0.000 2.353 280 N HA 0.014 4.753 4.740 -0.002 0.000 0.248 280 N C -0.425 174.990 175.510 -0.159 0.000 1.240 280 N CA -0.058 52.800 53.050 -0.321 0.000 0.862 280 N CB 0.254 38.605 38.487 -0.228 0.000 1.086 280 N HN 0.437 nan 8.380 nan 0.000 0.453 281 I N 2.489 122.947 120.570 -0.186 0.000 2.436 281 I HA 0.163 4.332 4.170 -0.002 0.000 0.289 281 I C 0.881 176.953 176.117 -0.074 0.000 1.010 281 I CA -0.334 60.913 61.300 -0.088 0.000 1.098 281 I CB 1.611 39.575 38.000 -0.061 0.000 1.266 281 I HN 0.704 nan 8.210 nan 0.000 0.434 282 T N 1.545 116.063 114.554 -0.059 0.000 2.975 282 T HA 0.363 4.712 4.350 -0.002 0.000 0.257 282 T C 0.349 175.022 174.700 -0.046 0.000 1.003 282 T CA -0.195 61.879 62.100 -0.044 0.000 0.932 282 T CB 0.103 68.950 68.868 -0.036 0.000 1.087 282 T HN 0.566 nan 8.240 nan 0.000 0.512 283 E N 1.421 121.590 120.200 -0.051 0.000 2.195 283 E HA 0.394 4.742 4.350 -0.002 0.000 0.271 283 E C -0.802 175.760 176.600 -0.064 0.000 0.923 283 E CA -0.879 55.490 56.400 -0.051 0.000 0.790 283 E CB 2.204 31.880 29.700 -0.040 0.000 1.155 283 E HN 0.166 nan 8.360 nan 0.000 0.402 284 K N 2.838 123.198 120.400 -0.066 0.000 2.414 284 K HA 0.012 4.330 4.320 -0.002 0.000 0.272 284 K C -0.060 176.509 176.600 -0.051 0.000 0.993 284 K CA 0.423 56.670 56.287 -0.068 0.000 0.964 284 K CB 0.523 32.987 32.500 -0.059 0.000 0.925 284 K HN 0.522 nan 8.250 nan 0.000 0.487 285 K N 1.838 122.209 120.400 -0.047 0.000 2.250 285 K HA 0.286 4.605 4.320 -0.002 0.000 0.261 285 K C -1.005 175.580 176.600 -0.024 0.000 1.047 285 K CA -0.917 55.348 56.287 -0.037 0.000 0.884 285 K CB 0.536 33.009 32.500 -0.044 0.000 1.476 285 K HN 0.374 nan 8.250 nan 0.000 0.445 286 D N 2.085 122.473 120.400 -0.021 0.000 2.372 286 D HA 0.247 4.886 4.640 -0.002 0.000 0.243 286 D C -2.102 174.191 176.300 -0.012 0.000 1.121 286 D CA -0.840 53.155 54.000 -0.008 0.000 0.898 286 D CB 0.946 41.740 40.800 -0.009 0.000 1.202 286 D HN 0.204 nan 8.370 nan 0.000 0.428 287 P HA 0.032 nan 4.420 nan 0.000 0.268 287 P C 0.125 177.389 177.300 -0.060 0.000 1.208 287 P CA -0.138 62.947 63.100 -0.025 0.000 0.777 287 P CB 0.633 32.366 31.700 0.055 0.000 0.875 288 L N 3.957 125.113 121.223 -0.111 0.000 2.483 288 L HA 0.008 4.347 4.340 -0.002 0.000 0.275 288 L C -1.053 175.787 176.870 -0.049 0.000 1.220 288 L CA -1.025 53.762 54.840 -0.088 0.000 0.833 288 L CB -0.053 41.932 42.059 -0.123 0.000 1.102 288 L HN 0.406 nan 8.230 nan 0.000 0.490 289 P HA -0.103 nan 4.420 nan 0.000 0.216 289 P C 0.226 177.546 177.300 0.033 0.000 1.153 289 P CA 1.032 64.135 63.100 0.005 0.000 0.848 289 P CB 0.207 31.911 31.700 0.006 0.000 0.787 290 D N -1.555 118.882 120.400 0.062 0.000 2.395 290 D HA 0.224 4.863 4.640 -0.002 0.000 0.226 290 D C 1.591 177.994 176.300 0.172 0.000 1.146 290 D CA -0.011 54.070 54.000 0.135 0.000 0.830 290 D CB -0.548 40.386 40.800 0.224 0.000 0.958 290 D HN -0.027 nan 8.370 nan 0.000 0.501 291 A N 0.775 123.633 122.820 0.064 0.000 1.986 291 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 291 A C 1.799 179.434 177.584 0.085 0.000 1.171 291 A CA 1.477 53.511 52.037 -0.005 0.000 0.640 291 A CB -0.163 18.703 19.000 -0.224 0.000 0.811 291 A HN 0.238 nan 8.150 nan 0.000 0.451 292 E N -0.058 120.215 120.200 0.122 0.000 2.474 292 E HA 0.036 4.385 4.350 -0.002 0.000 0.194 292 E C 0.698 177.343 176.600 0.075 0.000 1.041 292 E CA 0.646 57.130 56.400 0.140 0.000 0.874 292 E CB -0.311 29.471 29.700 0.136 0.000 0.914 292 E HN 0.472 nan 8.360 nan 0.000 0.498 293 D N 0.415 120.838 120.400 0.038 0.000 2.144 293 D HA -0.113 4.526 4.640 -0.002 0.000 0.200 293 D C 0.710 176.886 176.300 -0.208 0.000 0.978 293 D CA 0.934 54.865 54.000 -0.114 0.000 0.833 293 D CB -0.229 40.442 40.800 -0.214 0.000 0.961 293 D HN 0.371 nan 8.370 nan 0.000 0.470 294 W N 1.178 122.467 121.300 -0.019 0.000 3.139 294 W HA 0.047 4.705 4.660 -0.003 0.000 0.260 294 W C 0.527 177.052 176.519 0.010 0.000 1.312 294 W CA -0.556 56.775 57.345 -0.023 0.000 1.606 294 W CB 0.183 29.606 29.460 -0.061 0.000 1.118 294 W HN -0.218 nan 8.180 nan 0.000 0.675 295 D N 0.084 120.605 120.400 0.202 0.000 2.358 295 D HA 0.249 4.888 4.640 -0.002 0.000 0.258 295 D C 1.275 177.660 176.300 0.142 0.000 1.223 295 D CA 1.564 55.682 54.000 0.197 0.000 0.886 295 D CB 0.738 41.688 40.800 0.251 0.000 1.120 295 D HN 0.269 nan 8.370 nan 0.000 0.482 296 G N 2.601 111.485 108.800 0.141 0.000 2.232 296 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.226 296 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.226 296 G C 0.414 175.369 174.900 0.092 0.000 0.996 296 G CA 0.072 45.232 45.100 0.101 0.000 0.626 296 G HN 0.601 nan 8.290 nan 0.000 0.509 297 V N 2.775 122.756 119.914 0.111 0.000 2.843 297 V HA 0.438 4.557 4.120 -0.002 0.000 0.305 297 V C 1.011 177.198 176.094 0.154 0.000 1.065 297 V CA 0.717 63.086 62.300 0.115 0.000 1.116 297 V CB 1.574 33.483 31.823 0.144 0.000 0.968 297 V HN 0.613 nan 8.190 nan 0.000 0.487 298 K N 3.335 123.817 120.400 0.137 0.000 2.132 298 K HA 0.592 4.911 4.320 -0.002 0.000 0.241 298 K C 0.673 177.379 176.600 0.176 0.000 1.000 298 K CA 0.204 56.577 56.287 0.143 0.000 0.911 298 K CB 1.372 33.938 32.500 0.109 0.000 1.093 298 K HN 1.020 nan 8.250 nan 0.000 0.460 299 G N 1.653 110.553 108.800 0.165 0.000 2.160 299 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.244 299 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.244 299 G C 0.323 175.336 174.900 0.189 0.000 1.022 299 G CA 0.563 45.754 45.100 0.152 0.000 0.741 299 G HN 0.736 nan 8.290 nan 0.000 0.508 300 K N -0.815 119.722 120.400 0.229 0.000 2.486 300 K HA 0.196 4.514 4.320 -0.002 0.000 0.194 300 K C 2.373 179.076 176.600 0.171 0.000 1.033 300 K CA 0.622 57.075 56.287 0.277 0.000 1.004 300 K CB -0.004 32.635 32.500 0.231 0.000 0.798 300 K HN 0.364 nan 8.250 nan 0.000 0.495 301 L N 2.377 123.676 121.223 0.126 0.000 2.189 301 L HA -0.243 4.095 4.340 -0.002 0.000 0.214 301 L C 2.247 179.075 176.870 -0.070 0.000 1.097 301 L CA 1.753 56.599 54.840 0.010 0.000 0.764 301 L CB -0.448 41.583 42.059 -0.048 0.000 0.900 301 L HN 0.251 nan 8.230 nan 0.000 0.436 302 Q N -2.373 117.364 119.800 -0.104 0.000 2.364 302 Q HA -0.201 4.138 4.340 -0.002 0.000 0.207 302 Q C 1.053 176.865 176.000 -0.313 0.000 0.970 302 Q CA 1.864 57.535 55.803 -0.221 0.000 0.888 302 Q CB -0.563 28.010 28.738 -0.275 0.000 0.951 302 Q HN 0.616 nan 8.270 nan 0.000 0.469 303 H N -0.178 118.858 119.070 -0.058 0.000 2.551 303 H HA 0.259 4.814 4.556 -0.002 0.000 0.271 303 H C -0.295 174.975 175.328 -0.096 0.000 0.984 303 H CA -0.607 55.381 56.048 -0.100 0.000 1.164 303 H CB 0.451 30.094 29.762 -0.198 0.000 1.437 303 H HN 0.116 nan 8.280 nan 0.000 0.550 304 L N 2.327 123.549 121.223 -0.002 0.000 2.540 304 L HA 0.006 4.345 4.340 -0.002 0.000 0.276 304 L C -0.116 176.789 176.870 0.059 0.000 1.212 304 L CA 0.449 55.292 54.840 0.006 0.000 0.893 304 L CB 0.476 42.499 42.059 -0.059 0.000 1.138 304 L HN 0.231 nan 8.230 nan 0.000 0.491 305 E N 4.975 125.244 120.200 0.115 0.000 2.191 305 E HA 0.405 4.754 4.350 -0.002 0.000 0.274 305 E C -0.687 176.077 176.600 0.273 0.000 0.948 305 E CA -0.875 55.603 56.400 0.130 0.000 0.802 305 E CB 1.782 31.526 29.700 0.072 0.000 1.137 305 E HN 0.539 nan 8.360 nan 0.000 0.397 306 R N 0.000 120.648 120.500 0.247 0.000 2.786 306 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 306 R CA 0.000 56.334 56.100 0.390 0.000 0.921 306 R CB 0.000 30.433 30.300 0.222 0.000 0.687 306 R HN 0.000 nan 8.270 nan 0.000 0.535