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 1sfc_1_F DATA FIRST_RESID 189 DATA SEQUENCE KQALSEIETR HSEIIKLENS IRELHDMFMD MAMLVESQGE MIDRIEYNVE DATA SEQUENCE HAVDYVERAV SDTKKAVKYQ SKA 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 189 K HA 0.000 nan 4.320 nan 0.000 0.000 189 K C 0.000 176.600 176.600 -0.001 0.000 0.000 189 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 189 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 190 Q N 2.350 122.150 119.800 0.000 0.000 2.245 190 Q HA 0.061 4.401 4.340 0.001 0.000 0.201 190 Q C 1.696 177.697 176.000 0.002 0.000 0.955 190 Q CA 1.866 57.670 55.803 0.002 0.000 0.870 190 Q CB 0.022 28.761 28.738 0.002 0.000 0.945 190 Q HN 0.542 nan 8.270 nan 0.000 0.461 191 A N 2.166 124.987 122.820 0.002 0.000 1.957 191 A HA -0.297 4.023 4.320 0.001 0.000 0.224 191 A C 2.108 179.694 177.584 0.004 0.000 1.287 191 A CA 2.113 54.152 52.037 0.003 0.000 0.682 191 A CB -1.381 17.619 19.000 0.001 0.000 0.833 191 A HN 0.505 nan 8.150 nan 0.000 0.482 192 L N 0.692 121.915 121.223 0.001 0.000 2.198 192 L HA -0.324 4.016 4.340 0.001 0.000 0.218 192 L C 2.706 179.581 176.870 0.008 0.000 1.084 192 L CA 3.115 57.955 54.840 0.001 0.000 0.779 192 L CB -0.737 41.321 42.059 -0.002 0.000 0.890 192 L HN 0.688 nan 8.230 nan 0.000 0.439 193 S N -1.528 114.178 115.700 0.010 0.000 2.338 193 S HA -0.233 4.237 4.470 0.001 0.000 0.218 193 S C 1.858 176.470 174.600 0.019 0.000 1.032 193 S CA 1.177 59.385 58.200 0.014 0.000 0.999 193 S CB -0.862 62.344 63.200 0.010 0.000 0.905 193 S HN 0.623 nan 8.310 nan 0.000 0.439 194 E N 0.636 120.845 120.200 0.015 0.000 2.209 194 E HA -0.060 4.290 4.350 0.001 0.000 0.196 194 E C 1.599 178.214 176.600 0.026 0.000 0.993 194 E CA 1.160 57.571 56.400 0.018 0.000 0.819 194 E CB -0.293 29.415 29.700 0.013 0.000 0.745 194 E HN 0.564 nan 8.360 nan 0.000 0.477 195 I N 0.333 120.918 120.570 0.025 0.000 3.228 195 I HA -0.080 4.090 4.170 0.001 0.000 0.279 195 I C 1.664 177.815 176.117 0.058 0.000 1.221 195 I CA 0.832 62.151 61.300 0.032 0.000 1.458 195 I CB 0.115 38.120 38.000 0.008 0.000 1.105 195 I HN -0.038 nan 8.210 nan 0.000 0.445 196 E N -0.359 119.872 120.200 0.052 0.000 2.318 196 E HA -0.041 4.309 4.350 0.001 0.000 0.193 196 E C 1.838 178.493 176.600 0.091 0.000 0.998 196 E CA 0.845 57.292 56.400 0.079 0.000 0.859 196 E CB 0.124 29.852 29.700 0.047 0.000 0.812 196 E HN 0.356 nan 8.360 nan 0.000 0.492 197 T N 0.571 115.160 114.554 0.058 0.000 2.706 197 T HA -0.094 4.257 4.350 0.001 0.000 0.255 197 T C 1.808 176.532 174.700 0.040 0.000 1.048 197 T CA 0.820 62.943 62.100 0.039 0.000 1.153 197 T CB -0.120 68.763 68.868 0.024 0.000 0.865 197 T HN 0.071 nan 8.240 nan 0.000 0.414 198 R N 0.097 120.624 120.500 0.046 0.000 2.140 198 R HA -0.274 4.066 4.340 0.001 0.000 0.250 198 R C 2.349 178.685 176.300 0.059 0.000 1.150 198 R CA 2.364 58.490 56.100 0.044 0.000 0.966 198 R CB -0.493 29.835 30.300 0.046 0.000 0.869 198 R HN 0.528 nan 8.270 nan 0.000 0.445 199 H N 0.278 119.348 119.070 -0.001 0.000 2.321 199 H HA -0.082 4.475 4.556 0.001 0.000 0.300 199 H C 2.213 177.540 175.328 -0.001 0.000 1.087 199 H CA 2.491 58.538 56.048 -0.001 0.000 1.319 199 H CB -0.303 29.458 29.762 -0.002 0.000 1.379 199 H HN 0.379 nan 8.280 nan 0.000 0.501 200 S N 0.283 115.911 115.700 -0.120 0.000 2.356 200 S HA -0.170 4.300 4.470 0.001 0.000 0.223 200 S C 1.916 176.433 174.600 -0.138 0.000 1.032 200 S CA 1.276 59.378 58.200 -0.165 0.000 1.005 200 S CB -0.233 62.944 63.200 -0.039 0.000 0.867 200 S HN 0.506 nan 8.310 nan 0.000 0.449 201 E N 1.403 121.558 120.200 -0.075 0.000 2.153 201 E HA 0.005 4.355 4.350 0.001 0.000 0.194 201 E C 2.110 178.668 176.600 -0.070 0.000 0.988 201 E CA 0.907 57.275 56.400 -0.054 0.000 0.811 201 E CB -0.426 29.260 29.700 -0.025 0.000 0.746 201 E HN 0.647 nan 8.360 nan 0.000 0.466 202 I N 1.285 121.797 120.570 -0.098 0.000 2.333 202 I HA -0.162 4.008 4.170 0.001 0.000 0.246 202 I C 2.508 178.550 176.117 -0.125 0.000 1.106 202 I CA 0.665 61.912 61.300 -0.088 0.000 1.411 202 I CB -0.304 37.663 38.000 -0.055 0.000 1.082 202 I HN 0.068 nan 8.210 nan 0.000 0.420 203 I N -0.922 119.508 120.570 -0.233 0.000 2.830 203 I HA -0.154 4.017 4.170 0.001 0.000 0.263 203 I C 2.358 178.407 176.117 -0.114 0.000 1.230 203 I CA 1.102 62.285 61.300 -0.195 0.000 1.480 203 I CB -0.430 37.391 38.000 -0.298 0.000 1.095 203 I HN 0.055 nan 8.210 nan 0.000 0.455 204 K N 2.015 122.353 120.400 -0.103 0.000 2.062 204 K HA -0.111 4.209 4.320 0.001 0.000 0.205 204 K C 1.961 178.537 176.600 -0.039 0.000 1.051 204 K CA 1.481 57.732 56.287 -0.060 0.000 0.941 204 K CB -0.413 32.056 32.500 -0.051 0.000 0.719 204 K HN 0.371 nan 8.250 nan 0.000 0.440 205 L N 0.981 122.180 121.223 -0.039 0.000 2.240 205 L HA 0.111 4.452 4.340 0.001 0.000 0.211 205 L C 1.940 178.799 176.870 -0.018 0.000 1.106 205 L CA 1.549 56.376 54.840 -0.021 0.000 0.793 205 L CB -0.381 41.667 42.059 -0.019 0.000 0.927 205 L HN 0.353 nan 8.230 nan 0.000 0.446 206 E N -0.746 119.435 120.200 -0.031 0.000 2.107 206 E HA -0.188 4.163 4.350 0.001 0.000 0.191 206 E C 1.656 178.244 176.600 -0.020 0.000 0.982 206 E CA 0.765 57.149 56.400 -0.027 0.000 0.809 206 E CB 0.081 29.759 29.700 -0.037 0.000 0.756 206 E HN 0.563 nan 8.360 nan 0.000 0.459 207 N N 0.265 118.952 118.700 -0.021 0.000 2.166 207 N HA -0.103 4.638 4.740 0.001 0.000 0.186 207 N C 1.919 177.433 175.510 0.007 0.000 1.019 207 N CA 1.121 54.166 53.050 -0.010 0.000 0.856 207 N CB -0.137 38.343 38.487 -0.013 0.000 0.993 207 N HN 0.036 nan 8.380 nan 0.000 0.426 208 S N 1.262 116.968 115.700 0.009 0.000 2.356 208 S HA 0.034 4.505 4.470 0.001 0.000 0.223 208 S C 2.086 176.713 174.600 0.046 0.000 1.032 208 S CA 0.574 58.789 58.200 0.025 0.000 1.005 208 S CB -0.095 63.117 63.200 0.019 0.000 0.867 208 S HN 0.283 nan 8.310 nan 0.000 0.449 209 I N 1.066 121.659 120.570 0.037 0.000 2.493 209 I HA -0.131 4.039 4.170 0.001 0.000 0.254 209 I C 2.606 178.767 176.117 0.075 0.000 1.160 209 I CA 0.695 62.029 61.300 0.056 0.000 1.445 209 I CB -0.210 37.806 38.000 0.025 0.000 1.086 209 I HN 0.150 nan 8.210 nan 0.000 0.433 210 R N 1.315 121.837 120.500 0.037 0.000 2.070 210 R HA -0.191 4.149 4.340 0.001 0.000 0.232 210 R C 2.127 178.496 176.300 0.114 0.000 1.138 210 R CA 1.997 58.111 56.100 0.024 0.000 0.936 210 R CB -0.708 29.589 30.300 -0.005 0.000 0.839 210 R HN 0.597 nan 8.270 nan 0.000 0.429 211 E N 0.627 120.884 120.200 0.094 0.000 2.106 211 E HA -0.164 4.187 4.350 0.001 0.000 0.192 211 E C 2.062 178.748 176.600 0.143 0.000 0.984 211 E CA 0.731 57.194 56.400 0.106 0.000 0.806 211 E CB -0.446 29.291 29.700 0.062 0.000 0.750 211 E HN 0.062 nan 8.360 nan 0.000 0.458 212 L N 2.560 123.878 121.223 0.158 0.000 1.970 212 L HA -0.262 4.078 4.340 0.001 0.000 0.212 212 L C 2.720 179.800 176.870 0.351 0.000 1.071 212 L CA 2.500 57.475 54.840 0.226 0.000 0.751 212 L CB -1.115 41.078 42.059 0.223 0.000 0.889 212 L HN 0.395 nan 8.230 nan 0.000 0.432 213 H N -0.766 118.412 119.070 0.179 0.000 2.357 213 H HA -0.256 4.301 4.556 0.001 0.000 0.296 213 H C 1.880 177.308 175.328 0.167 0.000 1.108 213 H CA 2.363 58.499 56.048 0.147 0.000 1.273 213 H CB -0.361 29.430 29.762 0.049 0.000 1.367 213 H HN 0.630 nan 8.280 nan 0.000 0.498 214 D N -0.302 120.276 120.400 0.296 0.000 2.097 214 D HA -0.141 4.499 4.640 0.001 0.000 0.195 214 D C 2.691 179.022 176.300 0.051 0.000 0.989 214 D CA 1.638 55.736 54.000 0.165 0.000 0.827 214 D CB -0.070 40.834 40.800 0.173 0.000 0.966 214 D HN 0.377 nan 8.370 nan 0.000 0.456 215 M N -0.816 118.820 119.600 0.060 0.000 2.108 215 M HA -0.127 4.354 4.480 0.001 0.000 0.261 215 M C 1.813 178.064 176.300 -0.082 0.000 1.066 215 M CA 1.157 56.437 55.300 -0.033 0.000 1.107 215 M CB -0.314 32.234 32.600 -0.086 0.000 1.356 215 M HN 0.124 nan 8.290 nan 0.000 0.406 216 F N 0.144 120.047 119.950 -0.079 0.000 2.102 216 F HA -0.252 4.276 4.527 0.001 0.000 0.298 216 F C 2.467 178.194 175.800 -0.122 0.000 1.105 216 F CA 1.221 59.164 58.000 -0.094 0.000 1.239 216 F CB -0.415 38.520 39.000 -0.108 0.000 0.991 216 F HN 0.089 nan 8.300 nan 0.000 0.474 217 M N -0.245 119.353 119.600 -0.003 0.000 2.149 217 M HA -0.212 4.269 4.480 0.001 0.000 0.261 217 M C 1.711 177.997 176.300 -0.023 0.000 1.064 217 M CA 1.471 56.731 55.300 -0.066 0.000 1.102 217 M CB -1.245 31.259 32.600 -0.160 0.000 1.369 217 M HN 0.101 nan 8.290 nan 0.000 0.408 218 D N -0.088 120.300 120.400 -0.022 0.000 2.097 218 D HA -0.115 4.525 4.640 0.001 0.000 0.197 218 D C 2.147 178.430 176.300 -0.028 0.000 0.984 218 D CA 1.065 55.052 54.000 -0.021 0.000 0.826 218 D CB -0.100 40.686 40.800 -0.024 0.000 0.973 218 D HN 0.217 nan 8.370 nan 0.000 0.460 219 M N 0.915 120.485 119.600 -0.050 0.000 2.082 219 M HA -0.153 4.328 4.480 0.001 0.000 0.258 219 M C 2.436 178.724 176.300 -0.020 0.000 1.071 219 M CA 1.123 56.390 55.300 -0.055 0.000 1.103 219 M CB -1.245 31.291 32.600 -0.106 0.000 1.307 219 M HN -0.031 nan 8.290 nan 0.000 0.409 220 A N -0.219 122.603 122.820 0.004 0.000 1.927 220 A HA -0.242 4.078 4.320 0.001 0.000 0.220 220 A C 2.263 179.849 177.584 0.004 0.000 1.185 220 A CA 2.198 54.244 52.037 0.015 0.000 0.639 220 A CB -0.702 18.314 19.000 0.027 0.000 0.820 220 A HN 0.525 nan 8.150 nan 0.000 0.451 221 M N -0.978 118.621 119.600 -0.002 0.000 2.099 221 M HA -0.075 4.405 4.480 0.001 0.000 0.262 221 M C 2.148 178.446 176.300 -0.003 0.000 1.067 221 M CA 1.382 56.681 55.300 -0.002 0.000 1.124 221 M CB -0.365 32.234 32.600 -0.002 0.000 1.353 221 M HN 0.432 nan 8.290 nan 0.000 0.410 222 L N -0.547 120.671 121.223 -0.008 0.000 1.961 222 L HA -0.194 4.146 4.340 0.001 0.000 0.210 222 L C 2.596 179.461 176.870 -0.007 0.000 1.072 222 L CA 1.509 56.343 54.840 -0.009 0.000 0.749 222 L CB -1.201 40.849 42.059 -0.016 0.000 0.889 222 L HN 0.289 nan 8.230 nan 0.000 0.432 223 V N -0.891 119.018 119.914 -0.009 0.000 2.324 223 V HA -0.314 3.806 4.120 0.001 0.000 0.250 223 V C 2.332 178.426 176.094 -0.000 0.000 1.060 223 V CA 2.274 64.571 62.300 -0.005 0.000 1.042 223 V CB -0.917 30.903 31.823 -0.005 0.000 0.650 223 V HN 0.660 nan 8.190 nan 0.000 0.450 224 E N 1.321 121.522 120.200 0.001 0.000 2.110 224 E HA -0.221 4.130 4.350 0.001 0.000 0.193 224 E C 2.304 178.905 176.600 0.002 0.000 0.988 224 E CA 1.884 58.286 56.400 0.003 0.000 0.804 224 E CB -0.659 29.043 29.700 0.003 0.000 0.745 224 E HN 0.693 nan 8.360 nan 0.000 0.458 225 S N -0.302 115.398 115.700 0.001 0.000 2.355 225 S HA -0.216 4.255 4.470 0.001 0.000 0.222 225 S C 2.021 176.622 174.600 0.002 0.000 1.031 225 S CA 1.500 59.700 58.200 0.001 0.000 0.993 225 S CB -0.312 62.888 63.200 -0.000 0.000 0.859 225 S HN 0.484 nan 8.310 nan 0.000 0.453 226 Q N 0.182 119.983 119.800 0.002 0.000 2.170 226 Q HA -0.039 4.301 4.340 0.001 0.000 0.203 226 Q C 2.375 178.379 176.000 0.007 0.000 0.976 226 Q CA 1.190 56.995 55.803 0.004 0.000 0.858 226 Q CB -0.762 27.977 28.738 0.002 0.000 0.907 226 Q HN 0.693 nan 8.270 nan 0.000 0.433 227 G N 1.763 110.567 108.800 0.006 0.000 2.507 227 G HA2 -0.297 3.664 3.960 0.001 0.000 0.221 227 G HA3 -0.297 3.664 3.960 0.001 0.000 0.221 227 G C 1.144 176.050 174.900 0.010 0.000 1.119 227 G CA 0.890 45.995 45.100 0.008 0.000 0.751 227 G HN 0.387 nan 8.290 nan 0.000 0.574 228 E N -0.676 119.529 120.200 0.007 0.000 2.208 228 E HA 0.038 4.389 4.350 0.001 0.000 0.193 228 E C 2.346 178.954 176.600 0.012 0.000 0.988 228 E CA 0.362 56.766 56.400 0.006 0.000 0.828 228 E CB -0.115 29.586 29.700 0.002 0.000 0.763 228 E HN 0.468 nan 8.360 nan 0.000 0.478 229 M N 0.556 120.164 119.600 0.013 0.000 2.156 229 M HA -0.096 4.384 4.480 0.001 0.000 0.264 229 M C 2.131 178.447 176.300 0.026 0.000 1.067 229 M CA 1.218 56.529 55.300 0.018 0.000 1.131 229 M CB 0.124 32.732 32.600 0.014 0.000 1.368 229 M HN 0.077 nan 8.290 nan 0.000 0.416 230 I N 0.973 121.557 120.570 0.023 0.000 2.142 230 I HA -0.315 3.855 4.170 0.001 0.000 0.240 230 I C 1.600 177.741 176.117 0.039 0.000 1.078 230 I CA 1.744 63.061 61.300 0.028 0.000 1.343 230 I CB -0.811 37.201 38.000 0.021 0.000 1.046 230 I HN 0.406 nan 8.210 nan 0.000 0.405 231 D N 0.354 120.777 120.400 0.037 0.000 2.378 231 D HA -0.195 4.445 4.640 0.001 0.000 0.222 231 D C 1.996 178.345 176.300 0.082 0.000 0.980 231 D CA 0.626 54.658 54.000 0.053 0.000 0.907 231 D CB -0.388 40.435 40.800 0.039 0.000 0.899 231 D HN 0.283 nan 8.370 nan 0.000 0.527 232 R N 0.230 120.772 120.500 0.069 0.000 2.080 232 R HA 0.136 4.477 4.340 0.001 0.000 0.222 232 R C 2.164 178.536 176.300 0.121 0.000 1.107 232 R CA 0.381 56.537 56.100 0.093 0.000 0.980 232 R CB -0.112 30.222 30.300 0.057 0.000 0.879 232 R HN 0.157 nan 8.270 nan 0.000 0.439 233 I N 0.959 121.578 120.570 0.081 0.000 2.208 233 I HA -0.297 3.873 4.170 0.001 0.000 0.245 233 I C 2.444 178.606 176.117 0.075 0.000 1.097 233 I CA 1.621 62.962 61.300 0.069 0.000 1.363 233 I CB -0.378 37.649 38.000 0.045 0.000 1.051 233 I HN 0.404 nan 8.210 nan 0.000 0.413 234 E N 0.524 120.770 120.200 0.077 0.000 2.028 234 E HA -0.290 4.060 4.350 0.001 0.000 0.191 234 E C 2.315 178.963 176.600 0.080 0.000 0.988 234 E CA 1.353 57.792 56.400 0.066 0.000 0.799 234 E CB -0.255 29.482 29.700 0.062 0.000 0.755 234 E HN 0.438 nan 8.360 nan 0.000 0.447 235 Y N 1.655 121.967 120.300 0.020 0.000 2.151 235 Y HA -0.276 4.274 4.550 0.001 0.000 0.284 235 Y C 1.730 177.666 175.900 0.060 0.000 1.166 235 Y CA 2.435 60.547 58.100 0.020 0.000 1.163 235 Y CB -0.362 38.103 38.460 0.010 0.000 0.974 235 Y HN 0.142 nan 8.280 nan 0.000 0.511 236 N N -1.005 117.774 118.700 0.131 0.000 2.106 236 N HA -0.177 4.563 4.740 0.001 0.000 0.188 236 N C 1.765 177.294 175.510 0.032 0.000 1.029 236 N CA 1.469 54.580 53.050 0.101 0.000 0.848 236 N CB -0.211 38.361 38.487 0.141 0.000 1.007 236 N HN 0.148 nan 8.380 nan 0.000 0.423 237 V N 1.488 121.416 119.914 0.023 0.000 2.343 237 V HA -0.240 3.880 4.120 0.001 0.000 0.247 237 V C 2.238 178.321 176.094 -0.019 0.000 1.051 237 V CA 1.679 63.985 62.300 0.009 0.000 1.036 237 V CB -0.537 31.293 31.823 0.011 0.000 0.654 237 V HN 0.372 nan 8.190 nan 0.000 0.451 238 E N -0.501 119.662 120.200 -0.061 0.000 2.077 238 E HA -0.287 4.063 4.350 0.001 0.000 0.193 238 E C 2.229 178.759 176.600 -0.116 0.000 0.989 238 E CA 1.558 57.900 56.400 -0.098 0.000 0.800 238 E CB -0.263 29.355 29.700 -0.138 0.000 0.746 238 E HN 0.803 nan 8.360 nan 0.000 0.452 239 H N -0.947 117.923 119.070 -0.333 0.000 2.387 239 H HA -0.089 4.467 4.556 0.000 0.000 0.299 239 H C 1.914 177.124 175.328 -0.197 0.000 1.090 239 H CA 0.915 56.732 56.048 -0.386 0.000 1.332 239 H CB 0.131 29.645 29.762 -0.414 0.000 1.386 239 H HN 0.296 nan 8.280 nan 0.000 0.516 240 A N 0.221 123.058 122.820 0.028 0.000 1.930 240 A HA -0.111 4.210 4.320 0.001 0.000 0.217 240 A C 2.610 180.226 177.584 0.054 0.000 1.175 240 A CA 1.361 53.446 52.037 0.079 0.000 0.627 240 A CB -0.723 18.307 19.000 0.050 0.000 0.815 240 A HN 0.304 nan 8.150 nan 0.000 0.443 241 V N 0.721 120.639 119.914 0.007 0.000 2.295 241 V HA -0.261 3.860 4.120 0.001 0.000 0.246 241 V C 2.213 178.305 176.094 -0.002 0.000 1.049 241 V CA 2.281 64.582 62.300 0.001 0.000 1.024 241 V CB -0.818 30.995 31.823 -0.017 0.000 0.648 241 V HN 0.510 nan 8.190 nan 0.000 0.447 242 D N -0.744 119.630 120.400 -0.043 0.000 2.092 242 D HA -0.204 4.436 4.640 0.001 0.000 0.193 242 D C 2.111 178.401 176.300 -0.018 0.000 0.994 242 D CA 1.690 55.649 54.000 -0.069 0.000 0.828 242 D CB -0.381 40.331 40.800 -0.145 0.000 0.963 242 D HN 0.473 nan 8.370 nan 0.000 0.450 243 Y N 1.115 121.406 120.300 -0.015 0.000 2.151 243 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 243 Y C 2.611 178.491 175.900 -0.033 0.000 1.166 243 Y CA 0.380 58.453 58.100 -0.046 0.000 1.163 243 Y CB -0.869 37.518 38.460 -0.122 0.000 0.974 243 Y HN -0.145 nan 8.280 nan 0.000 0.511 244 V N -0.156 119.839 119.914 0.135 0.000 2.358 244 V HA -0.250 3.870 4.120 0.001 0.000 0.246 244 V C 2.055 178.178 176.094 0.050 0.000 1.047 244 V CA 1.960 64.301 62.300 0.068 0.000 1.035 244 V CB -0.588 31.260 31.823 0.041 0.000 0.658 244 V HN 0.388 nan 8.190 nan 0.000 0.452 245 E N 0.041 120.265 120.200 0.040 0.000 2.058 245 E HA -0.270 4.081 4.350 0.001 0.000 0.194 245 E C 2.439 179.058 176.600 0.031 0.000 0.997 245 E CA 1.409 57.824 56.400 0.024 0.000 0.801 245 E CB -0.218 29.487 29.700 0.009 0.000 0.746 245 E HN 0.435 nan 8.360 nan 0.000 0.450 246 R N 0.536 121.065 120.500 0.048 0.000 2.081 246 R HA -0.159 4.181 4.340 0.001 0.000 0.235 246 R C 2.310 178.643 176.300 0.055 0.000 1.131 246 R CA 1.291 57.424 56.100 0.056 0.000 0.960 246 R CB -0.208 30.144 30.300 0.087 0.000 0.856 246 R HN 0.148 nan 8.270 nan 0.000 0.436 247 A N 0.131 122.988 122.820 0.062 0.000 1.865 247 A HA -0.156 4.165 4.320 0.001 0.000 0.217 247 A C 2.260 179.861 177.584 0.029 0.000 1.191 247 A CA 1.874 53.937 52.037 0.043 0.000 0.623 247 A CB -0.814 18.208 19.000 0.036 0.000 0.826 247 A HN 0.213 nan 8.150 nan 0.000 0.444 248 V N -0.234 119.695 119.914 0.024 0.000 2.255 248 V HA -0.265 3.856 4.120 0.001 0.000 0.247 248 V C 2.822 178.924 176.094 0.013 0.000 1.051 248 V CA 2.476 64.785 62.300 0.015 0.000 1.018 248 V CB -1.098 30.731 31.823 0.010 0.000 0.641 248 V HN 0.699 nan 8.190 nan 0.000 0.445 249 S N -0.165 115.544 115.700 0.015 0.000 2.359 249 S HA -0.296 4.174 4.470 0.001 0.000 0.222 249 S C 1.855 176.465 174.600 0.017 0.000 1.038 249 S CA 2.142 60.348 58.200 0.010 0.000 1.051 249 S CB -0.632 62.576 63.200 0.013 0.000 0.944 249 S HN 0.666 nan 8.310 nan 0.000 0.433 250 D N 0.175 120.594 120.400 0.033 0.000 2.190 250 D HA -0.084 4.557 4.640 0.001 0.000 0.200 250 D C 2.020 178.348 176.300 0.046 0.000 0.992 250 D CA 1.427 55.457 54.000 0.049 0.000 0.854 250 D CB -0.786 40.047 40.800 0.055 0.000 0.936 250 D HN 0.424 nan 8.370 nan 0.000 0.462 251 T N 0.495 115.068 114.554 0.031 0.000 2.777 251 T HA -0.107 4.243 4.350 0.001 0.000 0.266 251 T C 1.929 176.638 174.700 0.015 0.000 1.040 251 T CA 1.008 63.123 62.100 0.025 0.000 1.141 251 T CB 0.127 69.005 68.868 0.017 0.000 0.868 251 T HN 0.136 nan 8.240 nan 0.000 0.444 252 K N 0.758 121.157 120.400 -0.001 0.000 2.026 252 K HA -0.060 4.260 4.320 0.001 0.000 0.208 252 K C 2.399 178.970 176.600 -0.049 0.000 1.048 252 K CA 1.243 57.516 56.287 -0.022 0.000 0.929 252 K CB -0.054 32.428 32.500 -0.030 0.000 0.713 252 K HN 0.265 nan 8.250 nan 0.000 0.439 253 K N 0.524 120.889 120.400 -0.057 0.000 2.063 253 K HA -0.177 4.144 4.320 0.001 0.000 0.208 253 K C 2.251 178.815 176.600 -0.061 0.000 1.048 253 K CA 1.387 57.583 56.287 -0.151 0.000 0.928 253 K CB -0.266 32.192 32.500 -0.070 0.000 0.713 253 K HN 0.144 nan 8.250 nan 0.000 0.442 254 A N 1.356 124.229 122.820 0.088 0.000 1.859 254 A HA -0.189 4.132 4.320 0.001 0.000 0.217 254 A C 2.459 180.102 177.584 0.099 0.000 1.198 254 A CA 1.971 54.102 52.037 0.156 0.000 0.629 254 A CB -1.035 18.023 19.000 0.096 0.000 0.830 254 A HN 0.086 nan 8.150 nan 0.000 0.446 255 V N 0.099 120.035 119.914 0.037 0.000 2.324 255 V HA -0.348 3.773 4.120 0.001 0.000 0.250 255 V C 2.530 178.628 176.094 0.006 0.000 1.060 255 V CA 2.627 64.938 62.300 0.019 0.000 1.042 255 V CB -0.743 31.080 31.823 0.000 0.000 0.650 255 V HN 0.581 nan 8.190 nan 0.000 0.450 256 K N -1.398 118.973 120.400 -0.048 0.000 2.057 256 K HA -0.152 4.169 4.320 0.001 0.000 0.206 256 K C 2.153 178.730 176.600 -0.039 0.000 1.050 256 K CA 1.627 57.861 56.287 -0.088 0.000 0.935 256 K CB -0.318 32.068 32.500 -0.189 0.000 0.715 256 K HN 0.439 nan 8.250 nan 0.000 0.439 257 Y N 1.503 121.804 120.300 0.002 0.000 2.274 257 Y HA -0.214 4.336 4.550 0.001 0.000 0.290 257 Y C 2.560 178.461 175.900 0.001 0.000 1.145 257 Y CA 1.271 59.372 58.100 0.002 0.000 1.203 257 Y CB -0.371 38.090 38.460 0.002 0.000 0.984 257 Y HN 0.220 nan 8.280 nan 0.000 0.533 258 Q N -0.153 119.741 119.800 0.156 0.000 2.062 258 Q HA -0.155 4.185 4.340 0.001 0.000 0.196 258 Q C 2.551 178.586 176.000 0.058 0.000 0.967 258 Q CA 1.692 57.548 55.803 0.088 0.000 0.832 258 Q CB -0.188 28.588 28.738 0.063 0.000 0.899 258 Q HN 0.467 nan 8.270 nan 0.000 0.442 259 S N 0.712 116.437 115.700 0.042 0.000 2.359 259 S HA -0.260 4.210 4.470 0.001 0.000 0.223 259 S C 1.800 176.416 174.600 0.027 0.000 1.039 259 S CA 1.564 59.779 58.200 0.024 0.000 1.042 259 S CB -0.445 62.760 63.200 0.008 0.000 0.915 259 S HN 0.389 nan 8.310 nan 0.000 0.439 260 K N 2.128 122.550 120.400 0.036 0.000 2.000 260 K HA 0.050 4.370 4.320 0.001 0.000 0.218 260 K C 1.389 178.012 176.600 0.039 0.000 1.053 260 K CA 0.894 57.204 56.287 0.038 0.000 0.946 260 K CB -1.235 31.300 32.500 0.059 0.000 0.723 260 K HN 0.841 nan 8.250 nan 0.000 0.446 261 A N 0.000 122.851 122.820 0.052 0.000 2.254 261 A HA 0.000 4.320 4.320 0.001 0.000 0.244 261 A CA 0.000 52.060 52.037 0.039 0.000 0.836 261 A CB 0.000 19.017 19.000 0.028 0.000 0.831 261 A HN 0.000 nan 8.150 nan 0.000 0.486