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 3i38_1_L DATA FIRST_RESID 201 DATA SEQUENCE PLFDIVGHNL EIVLPLAPWE AALGAKVTVP TLKESILLTV PPGSQAGQRL DATA SEQUENCE RIKGKGLVXX XXTGDLFAVI KIVXPTKPDE KARELWQQLA AAEASFDPRK DATA SEQUENCE TW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.235 177.300 -0.108 0.000 1.155 201 P CA 0.000 63.085 63.100 -0.024 0.000 0.800 201 P CB 0.000 31.711 31.700 0.018 0.000 0.726 202 L N -0.284 120.791 121.223 -0.247 0.000 2.354 202 L HA 0.316 4.657 4.340 0.001 0.000 0.212 202 L C 0.379 176.894 176.870 -0.591 0.000 1.091 202 L CA 1.046 55.568 54.840 -0.531 0.000 0.828 202 L CB -0.581 40.906 42.059 -0.954 0.000 0.973 202 L HN 0.325 nan 8.230 nan 0.000 0.461 203 F N -0.638 119.324 119.950 0.021 0.000 2.469 203 F HA 0.410 4.937 4.527 0.000 0.000 0.332 203 F C 0.417 176.233 175.800 0.026 0.000 1.103 203 F CA -1.301 56.715 58.000 0.028 0.000 0.979 203 F CB 0.775 39.794 39.000 0.031 0.000 1.137 203 F HN -0.208 nan 8.300 nan 0.000 0.463 204 D N 2.945 123.462 120.400 0.195 0.000 2.256 204 D HA 0.395 5.035 4.640 0.001 0.000 0.250 204 D C -0.254 176.130 176.300 0.139 0.000 1.093 204 D CA 0.020 54.094 54.000 0.125 0.000 0.882 204 D CB 1.678 42.526 40.800 0.080 0.000 1.185 204 D HN 0.349 nan 8.370 nan 0.000 0.437 205 I N 2.093 122.720 120.570 0.095 0.000 2.328 205 I HA 0.180 4.350 4.170 0.001 0.000 0.287 205 I C -0.351 175.791 176.117 0.042 0.000 1.012 205 I CA -0.718 60.626 61.300 0.073 0.000 1.195 205 I CB 1.461 39.495 38.000 0.057 0.000 1.350 205 I HN -0.105 nan 8.210 nan 0.000 0.464 206 V N 6.253 126.192 119.914 0.041 0.000 2.305 206 V HA 0.645 4.765 4.120 0.001 0.000 0.275 206 V C 0.817 176.900 176.094 -0.018 0.000 1.020 206 V CA -0.107 62.196 62.300 0.006 0.000 0.811 206 V CB 0.290 32.114 31.823 0.003 0.000 1.031 206 V HN 1.127 nan 8.190 nan 0.000 0.439 207 G N 4.239 112.995 108.800 -0.073 0.000 2.561 207 G HA2 -0.327 3.634 3.960 0.001 0.000 0.289 207 G HA3 -0.327 3.634 3.960 0.001 0.000 0.289 207 G C 0.453 175.239 174.900 -0.190 0.000 1.169 207 G CA 0.962 45.941 45.100 -0.202 0.000 0.980 207 G HN 0.816 nan 8.290 nan 0.000 0.550 208 H N 1.770 120.861 119.070 0.035 0.000 2.553 208 H HA 0.277 4.833 4.556 0.001 0.000 0.265 208 H C 0.870 176.219 175.328 0.036 0.000 0.964 208 H CA 0.125 56.188 56.048 0.025 0.000 1.156 208 H CB 0.142 29.916 29.762 0.019 0.000 1.411 208 H HN 0.234 nan 8.280 nan 0.000 0.558 209 N N 1.027 119.820 118.700 0.154 0.000 2.495 209 N HA 0.304 5.044 4.740 0.001 0.000 0.280 209 N C -0.597 175.000 175.510 0.145 0.000 1.168 209 N CA -0.277 52.880 53.050 0.178 0.000 0.978 209 N CB 1.866 40.543 38.487 0.317 0.000 1.191 209 N HN 0.095 nan 8.380 nan 0.000 0.497 210 L N 0.182 121.494 121.223 0.149 0.000 2.333 210 L HA 0.524 4.864 4.340 0.001 0.000 0.269 210 L C 0.116 177.147 176.870 0.267 0.000 1.010 210 L CA -0.625 54.306 54.840 0.151 0.000 0.818 210 L CB 1.871 43.926 42.059 -0.007 0.000 1.306 210 L HN 0.471 nan 8.230 nan 0.000 0.430 211 E N 2.146 122.521 120.200 0.292 0.000 2.275 211 E HA 0.573 4.924 4.350 0.001 0.000 0.270 211 E C -1.812 174.932 176.600 0.240 0.000 0.882 211 E CA -0.554 56.009 56.400 0.272 0.000 0.758 211 E CB 2.911 32.718 29.700 0.177 0.000 1.195 211 E HN 0.536 nan 8.360 nan 0.000 0.419 212 I N 3.981 124.668 120.570 0.195 0.000 2.647 212 I HA 0.369 4.540 4.170 0.001 0.000 0.295 212 I C -1.136 175.006 176.117 0.041 0.000 1.078 212 I CA -1.031 60.310 61.300 0.069 0.000 1.048 212 I CB 1.797 39.813 38.000 0.026 0.000 1.239 212 I HN 0.347 nan 8.210 nan 0.000 0.421 213 V N 7.459 127.368 119.914 -0.007 0.000 2.479 213 V HA 0.072 4.192 4.120 0.001 0.000 0.281 213 V C -0.055 176.031 176.094 -0.013 0.000 1.031 213 V CA -0.193 62.103 62.300 -0.007 0.000 1.038 213 V CB 0.990 32.800 31.823 -0.022 0.000 0.981 213 V HN 0.429 nan 8.190 nan 0.000 0.478 214 L N 10.071 131.295 121.223 0.000 0.000 2.272 214 L HA 0.560 4.900 4.340 0.001 0.000 0.284 214 L C -2.435 174.423 176.870 -0.019 0.000 1.045 214 L CA -1.891 52.946 54.840 -0.005 0.000 0.842 214 L CB 1.209 43.275 42.059 0.011 0.000 1.224 214 L HN 0.385 nan 8.230 nan 0.000 0.430 215 P HA 0.303 nan 4.420 nan 0.000 0.276 215 P C -1.127 176.140 177.300 -0.055 0.000 1.235 215 P CA 0.139 63.214 63.100 -0.042 0.000 0.772 215 P CB 0.747 32.423 31.700 -0.039 0.000 0.871 216 L N 1.861 123.035 121.223 -0.082 0.000 2.422 216 L HA 0.679 5.020 4.340 0.001 0.000 0.264 216 L C 0.212 176.950 176.870 -0.219 0.000 0.984 216 L CA -1.285 53.483 54.840 -0.120 0.000 0.819 216 L CB 2.197 44.199 42.059 -0.096 0.000 1.330 216 L HN 0.291 nan 8.230 nan 0.000 0.410 217 A N 3.285 125.892 122.820 -0.355 0.000 2.386 217 A HA 0.463 4.784 4.320 0.001 0.000 0.248 217 A C -1.698 175.468 177.584 -0.695 0.000 1.082 217 A CA -1.044 50.551 52.037 -0.736 0.000 0.789 217 A CB -0.046 18.170 19.000 -1.308 0.000 1.025 217 A HN 0.605 nan 8.150 nan 0.000 0.490 218 P HA -0.164 nan 4.420 nan 0.000 0.217 218 P C 1.122 178.343 177.300 -0.132 0.000 1.150 218 P CA 1.889 64.835 63.100 -0.257 0.000 0.832 218 P CB -0.247 31.442 31.700 -0.018 0.000 0.787 219 W N 1.490 122.810 121.300 0.034 0.000 2.342 219 W HA -0.068 4.592 4.660 0.000 0.000 0.297 219 W C 1.819 178.332 176.519 -0.009 0.000 1.213 219 W CA 0.839 58.176 57.345 -0.012 0.000 1.251 219 W CB -1.931 27.503 29.460 -0.045 0.000 1.136 219 W HN -0.006 nan 8.180 nan 0.000 0.526 220 E N 0.923 121.120 120.200 -0.006 0.000 2.077 220 E HA -0.174 4.177 4.350 0.001 0.000 0.193 220 E C 2.521 179.119 176.600 -0.003 0.000 0.989 220 E CA 1.486 57.898 56.400 0.020 0.000 0.800 220 E CB -0.477 29.194 29.700 -0.049 0.000 0.746 220 E HN 0.376 nan 8.360 nan 0.000 0.452 221 A N 1.364 124.157 122.820 -0.045 0.000 1.930 221 A HA -0.029 4.291 4.320 0.001 0.000 0.217 221 A C 2.337 179.914 177.584 -0.012 0.000 1.175 221 A CA 1.504 53.522 52.037 -0.032 0.000 0.627 221 A CB -0.478 18.491 19.000 -0.052 0.000 0.815 221 A HN 0.282 nan 8.150 nan 0.000 0.443 222 A N -0.211 122.613 122.820 0.005 0.000 1.854 222 A HA 0.057 4.377 4.320 0.001 0.000 0.214 222 A C 2.062 179.659 177.584 0.021 0.000 1.192 222 A CA 1.428 53.472 52.037 0.011 0.000 0.611 222 A CB -0.564 18.457 19.000 0.035 0.000 0.832 222 A HN 0.438 nan 8.150 nan 0.000 0.442 223 L N -1.127 120.125 121.223 0.048 0.000 2.418 223 L HA 0.272 4.612 4.340 0.001 0.000 0.218 223 L C 1.225 178.113 176.870 0.031 0.000 1.125 223 L CA 0.371 55.235 54.840 0.041 0.000 0.835 223 L CB -0.845 41.252 42.059 0.064 0.000 0.953 223 L HN 0.653 nan 8.230 nan 0.000 0.454 224 G N 0.002 108.820 108.800 0.029 0.000 2.712 224 G HA2 0.190 4.150 3.960 0.001 0.000 0.686 224 G HA3 0.190 4.150 3.960 0.001 0.000 0.686 224 G C -0.788 174.132 174.900 0.032 0.000 1.321 224 G CA -0.495 44.618 45.100 0.021 0.000 0.813 224 G HN 0.569 nan 8.290 nan 0.000 0.599 225 A N 0.458 123.294 122.820 0.026 0.000 2.566 225 A HA 0.887 5.208 4.320 0.001 0.000 0.290 225 A C -0.839 176.759 177.584 0.023 0.000 1.071 225 A CA -0.511 51.545 52.037 0.033 0.000 0.658 225 A CB 1.448 20.475 19.000 0.045 0.000 1.285 225 A HN 1.162 nan 8.150 nan 0.000 0.427 226 K N 0.162 120.576 120.400 0.024 0.000 2.293 226 K HA 0.616 4.936 4.320 0.001 0.000 0.267 226 K C -1.033 175.579 176.600 0.020 0.000 1.010 226 K CA -0.297 56.001 56.287 0.018 0.000 0.875 226 K CB 1.802 34.312 32.500 0.016 0.000 1.106 226 K HN 0.709 nan 8.250 nan 0.000 0.450 227 V N 2.492 122.416 119.914 0.017 0.000 2.823 227 V HA 0.490 4.610 4.120 0.001 0.000 0.312 227 V C -0.919 175.185 176.094 0.018 0.000 1.072 227 V CA -0.512 61.799 62.300 0.018 0.000 0.937 227 V CB 2.397 34.228 31.823 0.014 0.000 1.013 227 V HN 0.815 nan 8.190 nan 0.000 0.430 228 T N 5.430 119.995 114.554 0.019 0.000 2.780 228 T HA 0.538 4.888 4.350 0.001 0.000 0.294 228 T C -0.440 174.275 174.700 0.025 0.000 0.949 228 T CA -0.159 61.954 62.100 0.021 0.000 1.074 228 T CB 0.948 69.828 68.868 0.020 0.000 0.910 228 T HN 0.537 nan 8.240 nan 0.000 0.501 229 V N 6.827 126.762 119.914 0.034 0.000 2.487 229 V HA 0.376 4.496 4.120 0.001 0.000 0.298 229 V C -2.237 173.907 176.094 0.082 0.000 1.028 229 V CA -2.327 60.004 62.300 0.052 0.000 0.860 229 V CB 1.642 33.500 31.823 0.057 0.000 0.991 229 V HN 0.667 nan 8.190 nan 0.000 0.427 230 P HA 0.362 nan 4.420 nan 0.000 0.270 230 P C -0.154 177.347 177.300 0.335 0.000 1.223 230 P CA 0.152 63.357 63.100 0.174 0.000 0.785 230 P CB 0.669 32.448 31.700 0.132 0.000 0.923 231 T N -2.550 112.187 114.554 0.306 0.000 2.647 231 T HA 0.361 4.711 4.350 0.001 0.000 0.295 231 T C 0.999 175.693 174.700 -0.010 0.000 1.126 231 T CA -0.797 61.359 62.100 0.093 0.000 1.040 231 T CB 0.219 69.074 68.868 -0.021 0.000 1.472 231 T HN 0.083 nan 8.240 nan 0.000 0.500 232 L N 0.041 121.108 121.223 -0.261 0.000 2.362 232 L HA 0.142 4.482 4.340 0.001 0.000 0.219 232 L C 1.909 178.761 176.870 -0.029 0.000 1.134 232 L CA 1.133 55.883 54.840 -0.149 0.000 0.807 232 L CB -0.409 41.529 42.059 -0.202 0.000 0.927 232 L HN 0.634 nan 8.230 nan 0.000 0.447 233 K N -0.531 119.855 120.400 -0.024 0.000 4.485 233 K HA 0.241 4.561 4.320 0.001 0.000 0.264 233 K C -0.154 176.458 176.600 0.019 0.000 1.023 233 K CA -0.667 55.619 56.287 -0.002 0.000 1.902 233 K CB 0.325 32.814 32.500 -0.017 0.000 3.087 233 K HN -0.142 nan 8.250 nan 0.000 0.774 234 E N 1.192 121.399 120.200 0.011 0.000 2.349 234 E HA 0.202 4.553 4.350 0.001 0.000 0.265 234 E C -0.637 175.980 176.600 0.028 0.000 1.064 234 E CA -0.248 56.163 56.400 0.019 0.000 0.886 234 E CB 1.253 30.959 29.700 0.010 0.000 1.036 234 E HN 0.154 nan 8.360 nan 0.000 0.413 235 S N 0.472 116.194 115.700 0.036 0.000 2.606 235 S HA 0.414 4.884 4.470 0.001 0.000 0.257 235 S C 0.211 174.827 174.600 0.027 0.000 1.327 235 S CA -0.419 57.807 58.200 0.043 0.000 0.984 235 S CB -0.002 63.223 63.200 0.041 0.000 0.941 235 S HN 0.477 nan 8.310 nan 0.000 0.576 236 I N -1.554 119.032 120.570 0.028 0.000 2.994 236 I HA 0.663 4.833 4.170 0.001 0.000 0.306 236 I C -1.358 174.768 176.117 0.015 0.000 1.195 236 I CA -1.103 60.206 61.300 0.015 0.000 1.001 236 I CB 1.021 39.025 38.000 0.005 0.000 1.244 236 I HN 0.370 nan 8.210 nan 0.000 0.437 237 L N 4.050 125.278 121.223 0.009 0.000 2.276 237 L HA 0.682 5.023 4.340 0.001 0.000 0.286 237 L C -0.966 175.908 176.870 0.006 0.000 1.061 237 L CA -0.286 54.560 54.840 0.009 0.000 0.807 237 L CB 1.136 43.200 42.059 0.007 0.000 1.177 237 L HN 0.758 nan 8.230 nan 0.000 0.429 238 L N 4.207 125.436 121.223 0.009 0.000 2.333 238 L HA 0.556 4.896 4.340 0.001 0.000 0.280 238 L C -0.359 176.516 176.870 0.008 0.000 1.004 238 L CA 0.088 54.931 54.840 0.006 0.000 0.820 238 L CB 1.907 43.972 42.059 0.010 0.000 1.247 238 L HN 0.605 nan 8.230 nan 0.000 0.416 239 T N 4.806 119.363 114.554 0.005 0.000 2.747 239 T HA 0.327 4.678 4.350 0.001 0.000 0.301 239 T C -0.093 174.612 174.700 0.008 0.000 0.952 239 T CA -0.268 61.836 62.100 0.007 0.000 0.983 239 T CB 0.352 69.223 68.868 0.005 0.000 0.930 239 T HN 0.384 nan 8.240 nan 0.000 0.494 240 V N 8.039 127.959 119.914 0.010 0.000 2.415 240 V HA 0.160 4.281 4.120 0.001 0.000 0.267 240 V C -1.838 174.261 176.094 0.010 0.000 1.042 240 V CA -1.757 60.550 62.300 0.010 0.000 1.000 240 V CB 0.097 31.925 31.823 0.008 0.000 1.015 240 V HN 0.651 nan 8.190 nan 0.000 0.478 241 P HA 0.140 nan 4.420 nan 0.000 0.268 241 P C -2.502 174.801 177.300 0.005 0.000 1.208 241 P CA -1.005 62.100 63.100 0.007 0.000 0.777 241 P CB -0.155 31.549 31.700 0.008 0.000 0.875 242 P HA 0.096 nan 4.420 nan 0.000 0.275 242 P C 0.555 177.852 177.300 -0.005 0.000 1.228 242 P CA 0.398 63.499 63.100 0.002 0.000 0.786 242 P CB 0.425 32.127 31.700 0.004 0.000 0.927 243 G N 1.080 109.872 108.800 -0.013 0.000 2.137 243 G HA2 -0.204 3.756 3.960 0.001 0.000 0.237 243 G HA3 -0.204 3.756 3.960 0.001 0.000 0.237 243 G C 0.170 175.054 174.900 -0.027 0.000 1.002 243 G CA -0.137 44.947 45.100 -0.027 0.000 0.702 243 G HN 0.584 nan 8.290 nan 0.000 0.515 244 S N 0.795 116.483 115.700 -0.020 0.000 2.564 244 S HA 0.473 4.944 4.470 0.001 0.000 0.278 244 S C 0.527 175.113 174.600 -0.024 0.000 1.333 244 S CA -0.315 57.876 58.200 -0.015 0.000 1.048 244 S CB 1.207 64.403 63.200 -0.007 0.000 0.900 244 S HN 0.442 nan 8.310 nan 0.000 0.505 245 Q N 1.107 120.898 119.800 -0.014 0.000 2.205 245 Q HA 0.525 4.865 4.340 0.001 0.000 0.249 245 Q C -0.026 175.971 176.000 -0.006 0.000 0.948 245 Q CA -0.657 55.138 55.803 -0.013 0.000 0.895 245 Q CB 1.223 29.960 28.738 -0.001 0.000 1.249 245 Q HN 0.767 nan 8.270 nan 0.000 0.458 246 A N 0.055 122.873 122.820 -0.003 0.000 2.511 246 A HA 0.430 4.750 4.320 0.001 0.000 0.242 246 A C 1.154 178.741 177.584 0.005 0.000 1.069 246 A CA 0.850 52.887 52.037 -0.001 0.000 0.763 246 A CB -0.536 18.468 19.000 0.006 0.000 1.001 246 A HN 0.972 nan 8.150 nan 0.000 0.498 247 G N 0.554 109.357 108.800 0.005 0.000 2.184 247 G HA2 -0.267 3.693 3.960 0.001 0.000 0.264 247 G HA3 -0.267 3.693 3.960 0.001 0.000 0.264 247 G C 0.424 175.331 174.900 0.011 0.000 0.975 247 G CA 0.783 45.887 45.100 0.007 0.000 0.642 247 G HN 1.228 nan 8.290 nan 0.000 0.536 248 Q N 0.758 120.568 119.800 0.016 0.000 2.330 248 Q HA 0.500 4.841 4.340 0.001 0.000 0.279 248 Q C 0.653 176.683 176.000 0.049 0.000 1.024 248 Q CA 0.255 56.075 55.803 0.027 0.000 0.900 248 Q CB 0.254 29.008 28.738 0.025 0.000 1.221 248 Q HN 0.505 nan 8.270 nan 0.000 0.396 249 R N 4.042 124.583 120.500 0.069 0.000 2.205 249 R HA 0.320 4.661 4.340 0.001 0.000 0.342 249 R C -0.681 175.744 176.300 0.209 0.000 1.058 249 R CA -0.270 55.918 56.100 0.146 0.000 0.904 249 R CB 0.361 30.715 30.300 0.090 0.000 1.089 249 R HN 0.550 nan 8.270 nan 0.000 0.471 250 L N 3.755 125.087 121.223 0.181 0.000 2.257 250 L HA 0.398 4.738 4.340 0.001 0.000 0.290 250 L C 0.593 177.511 176.870 0.081 0.000 1.044 250 L CA -0.491 54.417 54.840 0.113 0.000 0.810 250 L CB 1.011 43.105 42.059 0.059 0.000 1.193 250 L HN 0.395 nan 8.230 nan 0.000 0.425 251 R N 4.904 125.411 120.500 0.012 0.000 2.210 251 R HA 0.405 4.745 4.340 0.001 0.000 0.338 251 R C -0.723 175.442 176.300 -0.225 0.000 1.062 251 R CA -0.421 55.518 56.100 -0.269 0.000 0.902 251 R CB 0.426 30.610 30.300 -0.194 0.000 1.050 251 R HN 0.614 nan 8.270 nan 0.000 0.461 252 I N 5.158 125.563 120.570 -0.276 0.000 2.310 252 I HA 0.134 4.305 4.170 0.001 0.000 0.287 252 I C 0.149 176.148 176.117 -0.197 0.000 1.073 252 I CA -0.754 60.446 61.300 -0.168 0.000 1.216 252 I CB 0.938 38.873 38.000 -0.108 0.000 1.415 252 I HN 0.381 nan 8.210 nan 0.000 0.480 253 K N 4.548 124.856 120.400 -0.153 0.000 2.511 253 K HA 0.112 4.432 4.320 0.001 0.000 0.280 253 K C 1.239 177.777 176.600 -0.103 0.000 1.008 253 K CA 1.352 57.562 56.287 -0.127 0.000 1.050 253 K CB 0.174 32.626 32.500 -0.080 0.000 0.889 253 K HN 0.799 nan 8.250 nan 0.000 0.484 254 G N 3.223 111.964 108.800 -0.098 0.000 2.166 254 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 254 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 254 G C 0.465 175.315 174.900 -0.083 0.000 0.986 254 G CA 0.728 45.782 45.100 -0.077 0.000 0.683 254 G HN 0.545 nan 8.290 nan 0.000 0.527 255 K N 0.637 120.976 120.400 -0.102 0.000 2.437 255 K HA 0.426 4.746 4.320 0.001 0.000 0.205 255 K C 1.639 178.160 176.600 -0.130 0.000 1.026 255 K CA 0.579 56.802 56.287 -0.107 0.000 1.153 255 K CB 0.108 32.549 32.500 -0.098 0.000 0.863 255 K HN 0.491 nan 8.250 nan 0.000 0.502 256 G N -0.395 108.344 108.800 -0.103 0.000 2.574 256 G HA2 0.376 4.336 3.960 0.001 0.000 0.248 256 G HA3 0.376 4.336 3.960 0.001 0.000 0.248 256 G C -0.428 174.428 174.900 -0.074 0.000 1.422 256 G CA -0.689 44.364 45.100 -0.079 0.000 1.051 256 G HN 0.125 nan 8.290 nan 0.000 0.560 257 L N -0.350 120.859 121.223 -0.023 0.000 2.439 257 L HA 0.354 4.694 4.340 0.001 0.000 0.261 257 L C 1.129 177.985 176.870 -0.024 0.000 1.153 257 L CA -0.603 54.226 54.840 -0.018 0.000 0.808 257 L CB 1.271 43.349 42.059 0.033 0.000 1.126 257 L HN 0.283 nan 8.230 nan 0.000 0.460 264 G N 0.647 109.439 108.800 -0.013 0.000 2.535 264 G HA2 0.614 4.574 3.960 0.001 0.000 0.282 264 G HA3 0.614 4.574 3.960 0.001 0.000 0.282 264 G C -1.037 173.852 174.900 -0.019 0.000 1.350 264 G CA -0.533 44.593 45.100 0.044 0.000 1.039 264 G HN 0.867 nan 8.290 nan 0.000 0.509 265 D N -1.338 119.046 120.400 -0.027 0.000 2.414 265 D HA 0.467 5.108 4.640 0.001 0.000 0.241 265 D C -0.874 175.317 176.300 -0.183 0.000 1.008 265 D CA -0.393 53.501 54.000 -0.176 0.000 1.001 265 D CB 2.421 43.003 40.800 -0.363 0.000 1.277 265 D HN 0.213 nan 8.370 nan 0.000 0.538 266 L N 0.674 121.733 121.223 -0.273 0.000 2.322 266 L HA 0.509 4.849 4.340 0.001 0.000 0.281 266 L C -1.607 175.099 176.870 -0.274 0.000 1.014 266 L CA -0.382 54.375 54.840 -0.139 0.000 0.815 266 L CB 0.785 42.801 42.059 -0.070 0.000 1.247 266 L HN 0.173 nan 8.230 nan 0.000 0.421 267 F N 4.188 124.175 119.950 0.062 0.000 2.444 267 F HA 0.706 5.233 4.527 0.001 0.000 0.342 267 F C 0.496 176.334 175.800 0.063 0.000 1.121 267 F CA -0.527 57.504 58.000 0.052 0.000 0.997 267 F CB 1.866 40.891 39.000 0.041 0.000 1.130 267 F HN 0.632 nan 8.300 nan 0.000 0.454 268 A N 3.853 126.786 122.820 0.189 0.000 2.280 268 A HA 0.641 4.961 4.320 0.001 0.000 0.320 268 A C -0.832 176.825 177.584 0.121 0.000 1.366 268 A CA -0.558 51.555 52.037 0.126 0.000 0.938 268 A CB 0.132 19.177 19.000 0.075 0.000 1.157 268 A HN 0.542 nan 8.150 nan 0.000 0.536 269 V N 5.354 125.328 119.914 0.100 0.000 2.348 269 V HA 0.176 4.296 4.120 0.001 0.000 0.270 269 V C 0.368 176.483 176.094 0.035 0.000 1.037 269 V CA -0.182 62.159 62.300 0.068 0.000 0.872 269 V CB 0.714 32.569 31.823 0.053 0.000 1.002 269 V HN 0.761 nan 8.190 nan 0.000 0.464 270 I N 5.359 125.945 120.570 0.026 0.000 2.618 270 I HA 0.191 4.361 4.170 0.001 0.000 0.284 270 I C 0.428 176.542 176.117 -0.005 0.000 1.146 270 I CA 0.467 61.771 61.300 0.006 0.000 1.425 270 I CB 0.332 38.333 38.000 0.001 0.000 1.383 270 I HN 0.562 nan 8.210 nan 0.000 0.562 271 K N 7.607 127.996 120.400 -0.017 0.000 2.507 271 K HA 0.524 4.845 4.320 0.001 0.000 0.252 271 K C -1.270 175.305 176.600 -0.043 0.000 0.943 271 K CA -0.640 55.633 56.287 -0.024 0.000 0.808 271 K CB 1.373 33.861 32.500 -0.021 0.000 1.142 271 K HN 0.492 nan 8.250 nan 0.000 0.426 272 I N 5.324 125.866 120.570 -0.047 0.000 2.342 272 I HA 0.181 4.352 4.170 0.001 0.000 0.291 272 I C 0.365 176.437 176.117 -0.075 0.000 1.010 272 I CA -0.664 60.592 61.300 -0.074 0.000 1.308 272 I CB 1.340 39.299 38.000 -0.068 0.000 1.400 272 I HN 0.395 nan 8.210 nan 0.000 0.488 276 T N 0.558 115.178 114.554 0.110 0.000 2.748 276 T HA 0.266 4.616 4.350 0.001 0.000 0.304 276 T C 0.467 175.224 174.700 0.095 0.000 1.041 276 T CA -0.231 61.917 62.100 0.080 0.000 1.033 276 T CB -0.005 68.904 68.868 0.069 0.000 0.995 276 T HN 0.679 nan 8.240 nan 0.000 0.536 277 K N 1.801 122.239 120.400 0.064 0.000 2.527 277 K HA 0.106 4.426 4.320 0.001 0.000 0.278 277 K C -2.346 174.318 176.600 0.106 0.000 0.981 277 K CA -1.013 55.312 56.287 0.062 0.000 1.009 277 K CB -0.258 32.263 32.500 0.034 0.000 0.895 277 K HN 0.255 nan 8.250 nan 0.000 0.493 278 P HA 0.076 nan 4.420 nan 0.000 0.276 278 P C -1.073 176.303 177.300 0.128 0.000 1.244 278 P CA -0.450 62.768 63.100 0.196 0.000 0.801 278 P CB 0.761 32.671 31.700 0.351 0.000 1.006 279 D N -0.349 120.113 120.400 0.104 0.000 2.451 279 D HA 0.045 4.685 4.640 0.001 0.000 0.259 279 D C 1.058 177.399 176.300 0.069 0.000 1.201 279 D CA -0.458 53.582 54.000 0.067 0.000 1.028 279 D CB 0.230 41.056 40.800 0.042 0.000 1.095 279 D HN 0.364 nan 8.370 nan 0.000 0.539 280 E N -0.716 119.512 120.200 0.047 0.000 2.070 280 E HA -0.249 4.101 4.350 0.001 0.000 0.197 280 E C 1.617 178.240 176.600 0.038 0.000 1.004 280 E CA 0.961 57.387 56.400 0.043 0.000 0.805 280 E CB -0.096 29.620 29.700 0.027 0.000 0.744 280 E HN 0.259 nan 8.360 nan 0.000 0.451 281 K N 1.215 121.625 120.400 0.017 0.000 2.001 281 K HA -0.172 4.148 4.320 0.001 0.000 0.214 281 K C 2.047 178.634 176.600 -0.021 0.000 1.050 281 K CA 1.867 58.148 56.287 -0.011 0.000 0.934 281 K CB -0.675 31.807 32.500 -0.030 0.000 0.718 281 K HN 0.149 nan 8.250 nan 0.000 0.443 282 A N 0.713 123.531 122.820 -0.004 0.000 1.898 282 A HA -0.144 4.176 4.320 0.001 0.000 0.216 282 A C 2.328 179.982 177.584 0.117 0.000 1.181 282 A CA 1.813 53.836 52.037 -0.023 0.000 0.620 282 A CB -0.504 18.537 19.000 0.069 0.000 0.819 282 A HN 0.429 nan 8.150 nan 0.000 0.442 283 R N -0.241 120.385 120.500 0.210 0.000 2.096 283 R HA -0.182 4.159 4.340 0.001 0.000 0.235 283 R C 2.179 178.594 176.300 0.192 0.000 1.127 283 R CA 1.763 58.024 56.100 0.269 0.000 0.968 283 R CB -0.219 30.179 30.300 0.163 0.000 0.861 283 R HN 0.755 nan 8.270 nan 0.000 0.440 284 E N 0.156 120.414 120.200 0.097 0.000 2.107 284 E HA -0.169 4.181 4.350 0.001 0.000 0.191 284 E C 1.859 178.482 176.600 0.039 0.000 0.982 284 E CA 0.908 57.343 56.400 0.058 0.000 0.809 284 E CB 0.019 29.733 29.700 0.024 0.000 0.756 284 E HN 0.386 nan 8.360 nan 0.000 0.459 285 L N -0.662 120.550 121.223 -0.018 0.000 2.109 285 L HA -0.078 4.263 4.340 0.001 0.000 0.207 285 L C 2.209 179.057 176.870 -0.036 0.000 1.086 285 L CA 0.896 55.676 54.840 -0.099 0.000 0.760 285 L CB -0.451 41.455 42.059 -0.254 0.000 0.910 285 L HN 0.280 nan 8.230 nan 0.000 0.437 286 W N 0.087 121.402 121.300 0.025 0.000 2.338 286 W HA -0.202 4.458 4.660 0.000 0.000 0.304 286 W C 2.823 179.364 176.519 0.036 0.000 1.212 286 W CA 0.369 57.739 57.345 0.042 0.000 1.264 286 W CB -0.092 29.399 29.460 0.052 0.000 1.142 286 W HN 0.134 nan 8.180 nan 0.000 0.512 287 Q N 0.308 120.264 119.800 0.260 0.000 2.084 287 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 287 Q C 2.048 178.118 176.000 0.117 0.000 0.978 287 Q CA 1.528 57.426 55.803 0.159 0.000 0.844 287 Q CB -0.690 28.114 28.738 0.110 0.000 0.898 287 Q HN 0.556 nan 8.270 nan 0.000 0.426 288 Q N 0.125 119.978 119.800 0.088 0.000 2.050 288 Q HA -0.087 4.253 4.340 0.001 0.000 0.202 288 Q C 2.370 178.410 176.000 0.067 0.000 0.980 288 Q CA 0.826 56.661 55.803 0.054 0.000 0.840 288 Q CB -0.126 28.623 28.738 0.018 0.000 0.898 288 Q HN 0.324 nan 8.270 nan 0.000 0.424 289 L N 0.360 121.635 121.223 0.087 0.000 2.012 289 L HA -0.243 4.097 4.340 0.001 0.000 0.210 289 L C 2.544 179.496 176.870 0.136 0.000 1.073 289 L CA 1.148 56.053 54.840 0.108 0.000 0.748 289 L CB -0.635 41.518 42.059 0.156 0.000 0.891 289 L HN 0.242 nan 8.230 nan 0.000 0.431 290 A N -0.328 122.594 122.820 0.171 0.000 1.940 290 A HA -0.217 4.103 4.320 0.001 0.000 0.219 290 A C 2.438 180.085 177.584 0.104 0.000 1.176 290 A CA 1.936 54.061 52.037 0.146 0.000 0.631 290 A CB -0.636 18.445 19.000 0.135 0.000 0.814 290 A HN 0.468 nan 8.150 nan 0.000 0.446 291 A N -0.516 122.355 122.820 0.085 0.000 1.898 291 A HA 0.334 4.654 4.320 0.001 0.000 0.214 291 A C 2.433 180.051 177.584 0.056 0.000 1.183 291 A CA 1.549 53.623 52.037 0.062 0.000 0.622 291 A CB -0.859 18.171 19.000 0.050 0.000 0.824 291 A HN 1.030 nan 8.150 nan 0.000 0.444 292 A N -0.831 122.022 122.820 0.055 0.000 2.067 292 A HA -0.036 4.285 4.320 0.001 0.000 0.219 292 A C 1.515 179.130 177.584 0.052 0.000 1.158 292 A CA 1.610 53.673 52.037 0.043 0.000 0.661 292 A CB -0.200 18.820 19.000 0.032 0.000 0.801 292 A HN 0.516 nan 8.150 nan 0.000 0.452 293 E N -1.291 118.953 120.200 0.074 0.000 2.989 293 E HA 0.503 4.853 4.350 0.001 0.000 0.207 293 E C 1.133 177.811 176.600 0.130 0.000 0.989 293 E CA 0.286 56.741 56.400 0.092 0.000 1.186 293 E CB 0.289 30.036 29.700 0.078 0.000 1.141 293 E HN 0.458 nan 8.360 nan 0.000 0.454 294 A N 0.081 122.958 122.820 0.095 0.000 2.076 294 A HA -0.185 4.135 4.320 0.001 0.000 0.220 294 A C 2.116 179.748 177.584 0.080 0.000 1.160 294 A CA 1.694 53.779 52.037 0.080 0.000 0.653 294 A CB -0.328 18.704 19.000 0.054 0.000 0.801 294 A HN 0.324 nan 8.150 nan 0.000 0.455 295 S N -1.536 114.220 115.700 0.094 0.000 2.453 295 S HA -0.017 4.453 4.470 0.001 0.000 0.231 295 S C 0.451 175.135 174.600 0.141 0.000 1.005 295 S CA -0.109 58.145 58.200 0.091 0.000 0.949 295 S CB -0.480 62.770 63.200 0.083 0.000 0.774 295 S HN 0.433 nan 8.310 nan 0.000 0.510 296 F N 2.959 122.907 119.950 -0.003 0.000 2.467 296 F HA 0.397 4.925 4.527 0.001 0.000 0.362 296 F C -0.175 175.607 175.800 -0.030 0.000 1.090 296 F CA -1.370 56.622 58.000 -0.013 0.000 1.202 296 F CB 0.660 39.657 39.000 -0.005 0.000 1.113 296 F HN -0.022 nan 8.300 nan 0.000 0.541 297 D N 8.963 129.002 120.400 -0.602 0.000 2.479 297 D HA 0.319 4.959 4.640 0.001 0.000 0.247 297 D C -1.756 173.975 176.300 -0.949 0.000 1.119 297 D CA -2.464 51.165 54.000 -0.619 0.000 0.922 297 D CB 1.075 41.695 40.800 -0.300 0.000 1.014 297 D HN 0.265 nan 8.370 nan 0.000 0.510 298 P HA -0.125 nan 4.420 nan 0.000 0.221 298 P C 0.375 177.340 177.300 -0.558 0.000 1.145 298 P CA 0.611 63.185 63.100 -0.877 0.000 0.795 298 P CB 0.320 31.703 31.700 -0.529 0.000 0.775 299 R N 0.318 120.480 120.500 -0.562 0.000 2.935 299 R HA 0.140 4.480 4.340 0.001 0.000 0.354 299 R C 1.990 177.997 176.300 -0.489 0.000 1.206 299 R CA -0.254 55.435 56.100 -0.685 0.000 1.082 299 R CB 0.062 29.833 30.300 -0.882 0.000 1.431 299 R HN 0.267 nan 8.270 nan 0.000 0.582 300 K N 0.050 120.242 120.400 -0.346 0.000 2.063 300 K HA -0.149 4.172 4.320 0.001 0.000 0.208 300 K C 1.501 178.019 176.600 -0.137 0.000 1.048 300 K CA 2.107 58.275 56.287 -0.198 0.000 0.928 300 K CB -0.405 32.008 32.500 -0.146 0.000 0.713 300 K HN 0.092 nan 8.250 nan 0.000 0.442 301 T N -1.612 112.841 114.554 -0.168 0.000 2.897 301 T HA -0.126 4.224 4.350 0.001 0.000 0.271 301 T C 0.931 175.691 174.700 0.100 0.000 1.084 301 T CA 0.864 62.935 62.100 -0.048 0.000 1.123 301 T CB -0.744 68.100 68.868 -0.040 0.000 0.865 301 T HN 0.642 nan 8.240 nan 0.000 0.496 302 W N 0.000 121.278 121.300 -0.037 0.000 2.388 302 W HA 0.000 4.660 4.660 0.000 0.000 0.303 302 W CA 0.000 57.325 57.345 -0.033 0.000 1.226 302 W CB 0.000 29.443 29.460 -0.028 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535