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 1j1e_1_E DATA FIRST_RESID 202 DATA SEQUENCE QTEREKKKKI LAERRKVLAI DHLNEDQLRE KAKELWQTIY NLEAEKFDLQ DATA SEQUENCE EKFKQQKYEI NVLRNRINDN QKVSK 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 202 Q HA 0.000 nan 4.340 nan 0.000 0.000 202 Q C 0.000 176.001 176.000 0.001 0.000 0.000 202 Q CA 0.000 55.804 55.803 0.001 0.000 0.000 202 Q CB 0.000 28.739 28.738 0.001 0.000 0.000 203 T N 0.428 114.983 114.554 0.001 0.000 2.867 203 T HA -0.087 4.264 4.350 0.002 0.000 0.268 203 T C 1.189 175.890 174.700 0.002 0.000 1.057 203 T CA 1.261 63.362 62.100 0.002 0.000 1.136 203 T CB 0.226 69.095 68.868 0.002 0.000 0.874 203 T HN 0.296 nan 8.240 nan 0.000 0.466 204 E N 1.068 121.269 120.200 0.002 0.000 2.230 204 E HA 0.101 4.451 4.350 0.002 0.000 0.192 204 E C 2.332 178.933 176.600 0.002 0.000 0.987 204 E CA 0.407 56.808 56.400 0.002 0.000 0.841 204 E CB -0.071 29.630 29.700 0.002 0.000 0.783 204 E HN 0.428 nan 8.360 nan 0.000 0.481 205 R N 0.687 121.188 120.500 0.002 0.000 2.148 205 R HA -0.056 4.285 4.340 0.002 0.000 0.227 205 R C 1.971 178.272 176.300 0.002 0.000 1.103 205 R CA 0.693 56.794 56.100 0.002 0.000 0.983 205 R CB 0.127 30.428 30.300 0.002 0.000 0.874 205 R HN 0.098 nan 8.270 nan 0.000 0.451 206 E N 1.036 121.238 120.200 0.002 0.000 2.008 206 E HA -0.180 4.171 4.350 0.002 0.000 0.191 206 E C 1.720 178.322 176.600 0.003 0.000 0.986 206 E CA 0.808 57.210 56.400 0.002 0.000 0.807 206 E CB -0.263 29.438 29.700 0.002 0.000 0.766 206 E HN 0.167 nan 8.360 nan 0.000 0.450 207 K N 1.426 121.828 120.400 0.003 0.000 2.242 207 K HA -0.262 4.058 4.320 0.002 0.000 0.206 207 K C 2.065 178.667 176.600 0.004 0.000 1.045 207 K CA 1.760 58.049 56.287 0.003 0.000 0.930 207 K CB -0.025 32.477 32.500 0.003 0.000 0.726 207 K HN -0.046 nan 8.250 nan 0.000 0.462 208 K N 0.374 120.776 120.400 0.003 0.000 2.021 208 K HA -0.090 4.231 4.320 0.002 0.000 0.205 208 K C 1.883 178.485 176.600 0.004 0.000 1.047 208 K CA 0.895 57.184 56.287 0.004 0.000 0.943 208 K CB 0.062 32.564 32.500 0.003 0.000 0.725 208 K HN -0.058 nan 8.250 nan 0.000 0.439 209 K N 1.595 121.997 120.400 0.004 0.000 2.074 209 K HA -0.229 4.092 4.320 0.002 0.000 0.209 209 K C 2.052 178.655 176.600 0.005 0.000 1.048 209 K CA 1.740 58.029 56.287 0.004 0.000 0.926 209 K CB -0.382 32.120 32.500 0.003 0.000 0.713 209 K HN 0.178 nan 8.250 nan 0.000 0.444 210 K N 1.436 121.839 120.400 0.005 0.000 1.969 210 K HA -0.092 4.229 4.320 0.002 0.000 0.216 210 K C 2.164 178.768 176.600 0.006 0.000 1.048 210 K CA 1.445 57.736 56.287 0.005 0.000 0.948 210 K CB -0.549 31.954 32.500 0.005 0.000 0.726 210 K HN 0.041 nan 8.250 nan 0.000 0.442 211 I N 0.846 121.420 120.570 0.006 0.000 2.194 211 I HA -0.308 3.862 4.170 0.002 0.000 0.246 211 I C 2.276 178.398 176.117 0.008 0.000 1.093 211 I CA 1.383 62.688 61.300 0.007 0.000 1.355 211 I CB -0.259 37.745 38.000 0.006 0.000 1.046 211 I HN 0.281 nan 8.210 nan 0.000 0.413 212 L N 0.124 121.352 121.223 0.007 0.000 2.131 212 L HA -0.193 4.147 4.340 0.002 0.000 0.210 212 L C 2.803 179.678 176.870 0.009 0.000 1.092 212 L CA 1.076 55.920 54.840 0.008 0.000 0.759 212 L CB -0.648 41.414 42.059 0.006 0.000 0.903 212 L HN 0.261 nan 8.230 nan 0.000 0.435 213 A N 0.417 123.242 122.820 0.009 0.000 1.845 213 A HA -0.214 4.107 4.320 0.002 0.000 0.215 213 A C 2.099 179.691 177.584 0.013 0.000 1.195 213 A CA 1.584 53.627 52.037 0.010 0.000 0.616 213 A CB -0.491 18.515 19.000 0.009 0.000 0.832 213 A HN 0.457 nan 8.150 nan 0.000 0.443 214 E N -0.443 119.765 120.200 0.012 0.000 2.209 214 E HA -0.186 4.164 4.350 0.002 0.000 0.196 214 E C 2.008 178.619 176.600 0.017 0.000 0.993 214 E CA 0.768 57.177 56.400 0.014 0.000 0.819 214 E CB -0.193 29.515 29.700 0.013 0.000 0.745 214 E HN 0.364 nan 8.360 nan 0.000 0.477 215 R N 0.818 121.328 120.500 0.016 0.000 2.189 215 R HA 0.008 4.349 4.340 0.002 0.000 0.218 215 R C 2.063 178.377 176.300 0.024 0.000 1.074 215 R CA 0.426 56.538 56.100 0.019 0.000 0.991 215 R CB -0.356 29.953 30.300 0.015 0.000 0.883 215 R HN 0.209 nan 8.270 nan 0.000 0.457 216 R N 1.397 121.910 120.500 0.022 0.000 2.113 216 R HA -0.222 4.119 4.340 0.002 0.000 0.244 216 R C 2.299 178.619 176.300 0.033 0.000 1.142 216 R CA 2.385 58.500 56.100 0.025 0.000 0.953 216 R CB -0.178 30.134 30.300 0.021 0.000 0.860 216 R HN 0.359 nan 8.270 nan 0.000 0.438 217 K N -0.246 120.174 120.400 0.032 0.000 2.044 217 K HA -0.006 4.315 4.320 0.002 0.000 0.204 217 K C 1.987 178.614 176.600 0.044 0.000 1.049 217 K CA 1.212 57.521 56.287 0.036 0.000 0.945 217 K CB -0.484 32.033 32.500 0.030 0.000 0.724 217 K HN -0.079 nan 8.250 nan 0.000 0.440 218 V N 2.546 122.484 119.914 0.039 0.000 2.282 218 V HA -0.269 3.852 4.120 0.002 0.000 0.249 218 V C 2.512 178.650 176.094 0.074 0.000 1.057 218 V CA 1.810 64.137 62.300 0.045 0.000 1.032 218 V CB -0.506 31.338 31.823 0.035 0.000 0.645 218 V HN 0.328 nan 8.190 nan 0.000 0.447 219 L N -0.373 120.892 121.223 0.070 0.000 2.043 219 L HA -0.226 4.115 4.340 0.002 0.000 0.212 219 L C 2.565 179.538 176.870 0.171 0.000 1.075 219 L CA 1.820 56.712 54.840 0.086 0.000 0.752 219 L CB -0.649 41.436 42.059 0.043 0.000 0.891 219 L HN 0.421 nan 8.230 nan 0.000 0.432 220 A N -0.869 122.040 122.820 0.148 0.000 1.975 220 A HA -0.034 4.287 4.320 0.002 0.000 0.215 220 A C 2.060 179.704 177.584 0.100 0.000 1.170 220 A CA 0.748 52.899 52.037 0.190 0.000 0.656 220 A CB -0.077 18.985 19.000 0.103 0.000 0.821 220 A HN 0.235 nan 8.150 nan 0.000 0.449 221 I N 0.074 120.670 120.570 0.043 0.000 2.512 221 I HA -0.042 4.129 4.170 0.002 0.000 0.247 221 I C 1.148 177.215 176.117 -0.083 0.000 1.094 221 I CA 1.024 62.299 61.300 -0.043 0.000 1.427 221 I CB -1.505 36.489 38.000 -0.009 0.000 1.149 221 I HN 0.181 nan 8.210 nan 0.000 0.438 222 D N 0.658 121.064 120.400 0.010 0.000 2.389 222 D HA -0.184 4.457 4.640 0.002 0.000 0.221 222 D C 1.793 178.114 176.300 0.036 0.000 0.974 222 D CA 0.885 54.897 54.000 0.021 0.000 0.923 222 D CB -0.213 40.617 40.800 0.050 0.000 0.892 222 D HN 0.559 nan 8.370 nan 0.000 0.518 223 H N -1.298 117.776 119.070 0.006 0.000 2.652 223 H HA 0.215 4.772 4.556 0.002 0.000 0.274 223 H C 0.382 175.713 175.328 0.005 0.000 1.021 223 H CA -0.267 55.785 56.048 0.005 0.000 1.187 223 H CB -0.116 29.649 29.762 0.005 0.000 1.505 223 H HN 0.052 nan 8.280 nan 0.000 0.530 224 L N 2.755 123.706 121.223 -0.454 0.000 2.399 224 L HA 0.150 4.491 4.340 0.002 0.000 0.266 224 L C 0.393 177.194 176.870 -0.114 0.000 1.114 224 L CA -0.921 53.746 54.840 -0.288 0.000 0.804 224 L CB 0.810 42.687 42.059 -0.304 0.000 1.146 224 L HN 0.261 nan 8.230 nan 0.000 0.451 225 N N -0.573 118.089 118.700 -0.063 0.000 2.434 225 N HA 0.044 4.784 4.740 0.002 0.000 0.266 225 N C 0.526 176.014 175.510 -0.036 0.000 1.223 225 N CA -0.664 52.365 53.050 -0.034 0.000 0.972 225 N CB 0.500 38.978 38.487 -0.015 0.000 1.207 225 N HN 0.659 nan 8.380 nan 0.000 0.525 226 E N -0.611 119.573 120.200 -0.026 0.000 2.114 226 E HA -0.331 4.020 4.350 0.002 0.000 0.199 226 E C 0.362 176.946 176.600 -0.026 0.000 1.008 226 E CA 1.701 58.085 56.400 -0.026 0.000 0.810 226 E CB -0.036 29.652 29.700 -0.020 0.000 0.739 226 E HN 0.597 nan 8.360 nan 0.000 0.456 227 D N 0.018 120.405 120.400 -0.021 0.000 2.077 227 D HA -0.134 4.506 4.640 0.002 0.000 0.196 227 D C 2.065 178.352 176.300 -0.021 0.000 0.986 227 D CA 1.042 55.031 54.000 -0.019 0.000 0.829 227 D CB -0.252 40.541 40.800 -0.013 0.000 0.983 227 D HN 0.293 nan 8.370 nan 0.000 0.453 228 Q N 0.093 119.878 119.800 -0.024 0.000 2.234 228 Q HA -0.081 4.260 4.340 0.002 0.000 0.206 228 Q C 2.413 178.391 176.000 -0.037 0.000 0.980 228 Q CA 0.482 56.268 55.803 -0.028 0.000 0.869 228 Q CB -0.030 28.687 28.738 -0.035 0.000 0.912 228 Q HN 0.322 nan 8.270 nan 0.000 0.436 229 L N 0.126 121.322 121.223 -0.045 0.000 2.191 229 L HA -0.191 4.150 4.340 0.002 0.000 0.212 229 L C 2.365 179.217 176.870 -0.030 0.000 1.103 229 L CA 1.147 55.959 54.840 -0.045 0.000 0.769 229 L CB -0.165 41.867 42.059 -0.046 0.000 0.908 229 L HN 0.212 nan 8.230 nan 0.000 0.438 230 R N -0.530 119.954 120.500 -0.027 0.000 2.055 230 R HA -0.079 4.262 4.340 0.002 0.000 0.226 230 R C 1.975 178.269 176.300 -0.011 0.000 1.135 230 R CA 0.751 56.836 56.100 -0.024 0.000 0.959 230 R CB -0.232 30.052 30.300 -0.026 0.000 0.854 230 R HN 0.188 nan 8.270 nan 0.000 0.431 231 E N 0.915 121.110 120.200 -0.007 0.000 2.401 231 E HA -0.181 4.170 4.350 0.002 0.000 0.199 231 E C 1.485 178.093 176.600 0.013 0.000 1.023 231 E CA 1.032 57.434 56.400 0.004 0.000 0.859 231 E CB 0.124 29.826 29.700 0.003 0.000 0.780 231 E HN 0.077 nan 8.360 nan 0.000 0.523 232 K N 0.228 120.632 120.400 0.006 0.000 2.335 232 K HA 0.177 4.498 4.320 0.002 0.000 0.195 232 K C 1.676 178.295 176.600 0.032 0.000 1.058 232 K CA 0.832 57.127 56.287 0.013 0.000 0.988 232 K CB 0.095 32.589 32.500 -0.010 0.000 0.880 232 K HN -0.007 nan 8.250 nan 0.000 0.513 233 A N 0.778 123.613 122.820 0.025 0.000 2.021 233 A HA 0.015 4.336 4.320 0.002 0.000 0.216 233 A C 1.788 179.424 177.584 0.087 0.000 1.163 233 A CA 0.939 53.002 52.037 0.044 0.000 0.676 233 A CB -0.220 18.782 19.000 0.002 0.000 0.818 233 A HN 0.207 nan 8.150 nan 0.000 0.453 234 K N -0.260 120.179 120.400 0.065 0.000 2.001 234 K HA -0.160 4.161 4.320 0.002 0.000 0.208 234 K C 2.105 178.794 176.600 0.148 0.000 1.048 234 K CA 1.436 57.785 56.287 0.102 0.000 0.932 234 K CB -0.165 32.367 32.500 0.053 0.000 0.715 234 K HN 0.697 nan 8.250 nan 0.000 0.437 235 E N 1.301 121.558 120.200 0.096 0.000 2.097 235 E HA -0.220 4.131 4.350 0.002 0.000 0.196 235 E C 1.994 178.654 176.600 0.101 0.000 1.000 235 E CA 1.088 57.538 56.400 0.083 0.000 0.804 235 E CB -0.045 29.689 29.700 0.056 0.000 0.740 235 E HN 0.219 nan 8.360 nan 0.000 0.454 236 L N 0.136 121.429 121.223 0.117 0.000 2.141 236 L HA -0.135 4.206 4.340 0.002 0.000 0.209 236 L C 2.472 179.448 176.870 0.176 0.000 1.094 236 L CA 0.927 55.840 54.840 0.122 0.000 0.763 236 L CB -0.577 41.552 42.059 0.117 0.000 0.908 236 L HN 0.500 nan 8.230 nan 0.000 0.437 237 W N 1.266 122.576 121.300 0.016 0.000 2.379 237 W HA -0.294 4.367 4.660 0.001 0.000 0.307 237 W C 2.496 179.040 176.519 0.042 0.000 1.200 237 W CA 1.730 59.088 57.345 0.021 0.000 1.297 237 W CB 0.013 29.474 29.460 0.002 0.000 1.140 237 W HN 0.262 nan 8.180 nan 0.000 0.507 238 Q N 0.534 120.394 119.800 0.100 0.000 2.096 238 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 238 Q C 1.925 177.936 176.000 0.018 0.000 0.982 238 Q CA 3.343 59.158 55.803 0.019 0.000 0.850 238 Q CB -0.760 28.016 28.738 0.064 0.000 0.901 238 Q HN 0.041 nan 8.270 nan 0.000 0.422 239 T N 0.901 115.467 114.554 0.019 0.000 2.788 239 T HA -0.087 4.264 4.350 0.002 0.000 0.268 239 T C 1.675 176.355 174.700 -0.034 0.000 1.044 239 T CA 1.538 63.643 62.100 0.008 0.000 1.139 239 T CB -0.247 68.631 68.868 0.018 0.000 0.867 239 T HN 0.354 nan 8.240 nan 0.000 0.454 240 I N -0.117 120.400 120.570 -0.089 0.000 2.493 240 I HA -0.107 4.064 4.170 0.002 0.000 0.254 240 I C 2.273 178.294 176.117 -0.160 0.000 1.160 240 I CA 1.160 62.377 61.300 -0.138 0.000 1.445 240 I CB -0.502 37.374 38.000 -0.206 0.000 1.086 240 I HN 0.195 nan 8.210 nan 0.000 0.433 241 Y N 2.437 122.551 120.300 -0.310 0.000 2.089 241 Y HA -0.250 4.301 4.550 0.001 0.000 0.282 241 Y C 2.243 178.052 175.900 -0.151 0.000 1.139 241 Y CA 1.824 59.764 58.100 -0.267 0.000 1.123 241 Y CB -0.696 37.600 38.460 -0.273 0.000 0.980 241 Y HN 0.146 nan 8.280 nan 0.000 0.493 242 N N 0.167 118.819 118.700 -0.079 0.000 2.061 242 N HA -0.251 4.490 4.740 0.002 0.000 0.193 242 N C 1.889 177.302 175.510 -0.161 0.000 1.030 242 N CA 1.622 54.590 53.050 -0.136 0.000 0.856 242 N CB -0.360 38.127 38.487 -0.001 0.000 1.023 242 N HN 0.356 nan 8.380 nan 0.000 0.424 243 L N 0.753 121.909 121.223 -0.113 0.000 2.046 243 L HA -0.156 4.185 4.340 0.002 0.000 0.208 243 L C 2.482 179.284 176.870 -0.113 0.000 1.077 243 L CA 1.013 55.798 54.840 -0.090 0.000 0.747 243 L CB -0.266 41.755 42.059 -0.062 0.000 0.896 243 L HN 0.158 nan 8.230 nan 0.000 0.432 244 E N 0.305 120.407 120.200 -0.163 0.000 2.051 244 E HA -0.202 4.149 4.350 0.002 0.000 0.192 244 E C 2.152 178.646 176.600 -0.176 0.000 0.991 244 E CA 1.548 57.851 56.400 -0.162 0.000 0.799 244 E CB -0.189 29.391 29.700 -0.200 0.000 0.748 244 E HN 0.378 nan 8.360 nan 0.000 0.449 245 A N 0.993 123.610 122.820 -0.339 0.000 1.873 245 A HA -0.286 4.035 4.320 0.002 0.000 0.218 245 A C 2.111 179.654 177.584 -0.068 0.000 1.193 245 A CA 2.002 53.863 52.037 -0.293 0.000 0.629 245 A CB -0.756 17.949 19.000 -0.491 0.000 0.826 245 A HN 0.328 nan 8.150 nan 0.000 0.447 246 E N -0.639 119.508 120.200 -0.087 0.000 2.049 246 E HA -0.271 4.080 4.350 0.002 0.000 0.198 246 E C 2.139 178.741 176.600 0.003 0.000 1.007 246 E CA 1.661 58.042 56.400 -0.031 0.000 0.809 246 E CB -0.231 29.444 29.700 -0.042 0.000 0.749 246 E HN 0.672 nan 8.360 nan 0.000 0.450 247 K N 0.102 120.502 120.400 -0.000 0.000 2.152 247 K HA -0.189 4.132 4.320 0.002 0.000 0.206 247 K C 2.021 178.654 176.600 0.054 0.000 1.048 247 K CA 0.875 57.169 56.287 0.012 0.000 0.933 247 K CB -0.182 32.319 32.500 0.000 0.000 0.721 247 K HN -0.004 nan 8.250 nan 0.000 0.447 248 F N 2.603 122.509 119.950 -0.074 0.000 2.031 248 F HA -0.228 4.300 4.527 0.001 0.000 0.295 248 F C 1.648 177.429 175.800 -0.032 0.000 1.133 248 F CA 1.999 59.965 58.000 -0.057 0.000 1.188 248 F CB -0.486 38.469 39.000 -0.076 0.000 0.974 248 F HN 0.100 nan 8.300 nan 0.000 0.473 249 D N 0.441 120.809 120.400 -0.054 0.000 2.221 249 D HA -0.189 4.452 4.640 0.002 0.000 0.204 249 D C 2.468 178.699 176.300 -0.115 0.000 0.982 249 D CA 1.186 55.108 54.000 -0.130 0.000 0.857 249 D CB -0.514 40.278 40.800 -0.013 0.000 0.934 249 D HN 0.346 nan 8.370 nan 0.000 0.475 250 L N 0.046 121.230 121.223 -0.066 0.000 2.109 250 L HA -0.144 4.197 4.340 0.002 0.000 0.207 250 L C 2.450 179.305 176.870 -0.026 0.000 1.086 250 L CA 0.989 55.812 54.840 -0.029 0.000 0.760 250 L CB -0.222 41.829 42.059 -0.012 0.000 0.910 250 L HN 0.008 nan 8.230 nan 0.000 0.437 251 Q N -0.595 119.153 119.800 -0.088 0.000 2.119 251 Q HA -0.177 4.164 4.340 0.002 0.000 0.201 251 Q C 2.117 178.059 176.000 -0.096 0.000 0.972 251 Q CA 1.007 56.761 55.803 -0.081 0.000 0.847 251 Q CB 0.207 28.874 28.738 -0.119 0.000 0.903 251 Q HN 0.344 nan 8.270 nan 0.000 0.433 252 E N 0.577 120.632 120.200 -0.242 0.000 2.106 252 E HA -0.167 4.183 4.350 0.002 0.000 0.192 252 E C 1.630 178.176 176.600 -0.090 0.000 0.984 252 E CA 0.954 57.216 56.400 -0.229 0.000 0.806 252 E CB 0.018 29.512 29.700 -0.343 0.000 0.750 252 E HN 0.211 nan 8.360 nan 0.000 0.458 253 K N -0.298 120.071 120.400 -0.052 0.000 2.217 253 K HA -0.081 4.240 4.320 0.002 0.000 0.202 253 K C 1.942 178.553 176.600 0.019 0.000 1.051 253 K CA 0.371 56.649 56.287 -0.015 0.000 0.952 253 K CB -0.109 32.388 32.500 -0.006 0.000 0.736 253 K HN 0.002 nan 8.250 nan 0.000 0.453 254 F N 1.689 121.602 119.950 -0.062 0.000 2.259 254 F HA -0.097 4.430 4.527 0.001 0.000 0.298 254 F C 1.668 177.450 175.800 -0.031 0.000 1.088 254 F CA 1.290 59.265 58.000 -0.041 0.000 1.358 254 F CB 0.228 39.203 39.000 -0.041 0.000 1.040 254 F HN -0.110 nan 8.300 nan 0.000 0.505 255 K N -0.182 120.272 120.400 0.090 0.000 1.984 255 K HA -0.233 4.088 4.320 0.002 0.000 0.209 255 K C 2.070 178.640 176.600 -0.050 0.000 1.046 255 K CA 1.500 57.803 56.287 0.026 0.000 0.934 255 K CB -0.551 31.962 32.500 0.021 0.000 0.717 255 K HN 0.182 nan 8.250 nan 0.000 0.438 256 Q N 1.890 121.665 119.800 -0.042 0.000 2.173 256 Q HA -0.236 4.105 4.340 0.002 0.000 0.208 256 Q C 1.818 177.805 176.000 -0.021 0.000 0.989 256 Q CA 1.871 57.663 55.803 -0.018 0.000 0.872 256 Q CB -0.193 28.531 28.738 -0.022 0.000 0.909 256 Q HN 0.352 nan 8.270 nan 0.000 0.420 257 Q N -0.756 118.972 119.800 -0.121 0.000 2.123 257 Q HA -0.094 4.247 4.340 0.002 0.000 0.199 257 Q C 1.936 177.816 176.000 -0.200 0.000 0.966 257 Q CA 1.099 56.799 55.803 -0.172 0.000 0.845 257 Q CB -0.018 28.566 28.738 -0.257 0.000 0.907 257 Q HN 0.209 nan 8.270 nan 0.000 0.439 258 K N 0.379 120.620 120.400 -0.264 0.000 2.103 258 K HA -0.188 4.133 4.320 0.002 0.000 0.207 258 K C 1.863 178.430 176.600 -0.055 0.000 1.048 258 K CA 1.269 57.437 56.287 -0.199 0.000 0.930 258 K CB -0.536 31.864 32.500 -0.167 0.000 0.716 258 K HN 0.298 nan 8.250 nan 0.000 0.444 259 Y N 2.197 122.427 120.300 -0.117 0.000 2.109 259 Y HA -0.144 4.407 4.550 0.002 0.000 0.285 259 Y C 2.191 178.047 175.900 -0.073 0.000 1.131 259 Y CA 1.568 59.622 58.100 -0.076 0.000 1.121 259 Y CB -0.302 38.121 38.460 -0.062 0.000 0.987 259 Y HN 0.128 nan 8.280 nan 0.000 0.495 260 E N 0.183 120.307 120.200 -0.127 0.000 2.065 260 E HA -0.275 4.076 4.350 0.002 0.000 0.201 260 E C 2.279 178.752 176.600 -0.212 0.000 1.016 260 E CA 2.055 58.336 56.400 -0.198 0.000 0.818 260 E CB -0.389 29.265 29.700 -0.076 0.000 0.749 260 E HN 0.547 nan 8.360 nan 0.000 0.453 261 I N 1.370 121.842 120.570 -0.162 0.000 2.286 261 I HA -0.263 3.908 4.170 0.002 0.000 0.248 261 I C 2.505 178.535 176.117 -0.145 0.000 1.115 261 I CA 0.619 61.836 61.300 -0.139 0.000 1.392 261 I CB -0.440 37.484 38.000 -0.127 0.000 1.065 261 I HN 0.194 nan 8.210 nan 0.000 0.418 262 N N 1.433 120.031 118.700 -0.170 0.000 2.028 262 N HA -0.151 4.590 4.740 0.002 0.000 0.194 262 N C 1.894 177.287 175.510 -0.195 0.000 1.050 262 N CA 1.784 54.742 53.050 -0.155 0.000 0.848 262 N CB -0.155 38.251 38.487 -0.134 0.000 1.038 262 N HN 0.092 nan 8.380 nan 0.000 0.423 263 V N 2.222 121.938 119.914 -0.330 0.000 2.660 263 V HA -0.203 3.918 4.120 0.002 0.000 0.257 263 V C 2.542 178.524 176.094 -0.186 0.000 1.088 263 V CA 1.044 63.162 62.300 -0.303 0.000 1.106 263 V CB -0.516 31.033 31.823 -0.457 0.000 0.686 263 V HN 0.336 nan 8.190 nan 0.000 0.481 264 L N -0.784 120.340 121.223 -0.165 0.000 2.109 264 L HA -0.105 4.236 4.340 0.002 0.000 0.207 264 L C 2.820 179.638 176.870 -0.087 0.000 1.086 264 L CA 1.489 56.262 54.840 -0.111 0.000 0.760 264 L CB -0.452 41.549 42.059 -0.096 0.000 0.910 264 L HN 0.254 nan 8.230 nan 0.000 0.437 265 R N -0.086 120.361 120.500 -0.087 0.000 2.073 265 R HA -0.139 4.202 4.340 0.002 0.000 0.234 265 R C 2.140 178.405 176.300 -0.058 0.000 1.134 265 R CA 1.476 57.537 56.100 -0.064 0.000 0.952 265 R CB -0.252 30.012 30.300 -0.059 0.000 0.850 265 R HN 0.409 nan 8.270 nan 0.000 0.433 266 N N 0.574 119.233 118.700 -0.068 0.000 2.036 266 N HA -0.189 4.552 4.740 0.002 0.000 0.195 266 N C 1.710 177.191 175.510 -0.049 0.000 1.037 266 N CA 1.201 54.218 53.050 -0.055 0.000 0.855 266 N CB -0.313 38.137 38.487 -0.062 0.000 1.033 266 N HN 0.160 nan 8.380 nan 0.000 0.423 267 R N 0.980 121.445 120.500 -0.059 0.000 2.115 267 R HA -0.118 4.223 4.340 0.002 0.000 0.239 267 R C 2.409 178.686 176.300 -0.039 0.000 1.133 267 R CA 1.073 57.144 56.100 -0.049 0.000 0.935 267 R CB -1.120 29.146 30.300 -0.057 0.000 0.853 267 R HN 0.361 nan 8.270 nan 0.000 0.433 268 I N 1.140 121.686 120.570 -0.041 0.000 2.163 268 I HA -0.300 3.871 4.170 0.002 0.000 0.243 268 I C 2.019 178.120 176.117 -0.027 0.000 1.085 268 I CA 1.293 62.573 61.300 -0.032 0.000 1.347 268 I CB -0.421 37.559 38.000 -0.033 0.000 1.044 268 I HN 0.171 nan 8.210 nan 0.000 0.408 269 N N 0.711 119.394 118.700 -0.028 0.000 2.135 269 N HA -0.150 4.591 4.740 0.002 0.000 0.186 269 N C 1.488 176.986 175.510 -0.020 0.000 1.027 269 N CA 1.287 54.324 53.050 -0.022 0.000 0.849 269 N CB -0.429 38.044 38.487 -0.022 0.000 1.002 269 N HN 0.258 nan 8.380 nan 0.000 0.425 270 D N 0.865 121.252 120.400 -0.022 0.000 2.092 270 D HA -0.079 4.562 4.640 0.002 0.000 0.193 270 D C 0.984 177.275 176.300 -0.017 0.000 0.994 270 D CA 0.965 54.954 54.000 -0.018 0.000 0.828 270 D CB -0.629 40.159 40.800 -0.020 0.000 0.963 270 D HN 0.385 nan 8.370 nan 0.000 0.450 271 N N 0.428 119.116 118.700 -0.019 0.000 2.626 271 N HA -0.114 4.626 4.740 0.002 0.000 0.193 271 N C 1.548 177.049 175.510 -0.015 0.000 1.213 271 N CA -0.046 52.995 53.050 -0.016 0.000 0.914 271 N CB 0.212 38.688 38.487 -0.018 0.000 0.994 271 N HN 0.333 nan 8.380 nan 0.000 0.447 272 Q N 1.489 121.280 119.800 -0.015 0.000 2.178 272 Q HA -0.033 4.308 4.340 0.002 0.000 0.195 272 Q C 1.503 177.497 176.000 -0.011 0.000 0.960 272 Q CA 0.575 56.370 55.803 -0.013 0.000 0.843 272 Q CB 0.320 29.050 28.738 -0.014 0.000 0.927 272 Q HN 0.157 nan 8.270 nan 0.000 0.487 273 K N 0.123 120.517 120.400 -0.010 0.000 2.000 273 K HA -0.193 4.128 4.320 0.002 0.000 0.218 273 K C 2.117 178.712 176.600 -0.008 0.000 1.053 273 K CA 2.068 58.350 56.287 -0.009 0.000 0.946 273 K CB -0.562 31.933 32.500 -0.009 0.000 0.723 273 K HN 0.060 nan 8.250 nan 0.000 0.446 274 V N 2.010 121.919 119.914 -0.008 0.000 2.252 274 V HA -0.291 3.830 4.120 0.002 0.000 0.249 274 V C 2.591 178.681 176.094 -0.007 0.000 1.056 274 V CA 2.356 64.652 62.300 -0.007 0.000 1.022 274 V CB -0.899 30.919 31.823 -0.008 0.000 0.641 274 V HN 0.526 nan 8.190 nan 0.000 0.445 275 S N -1.370 114.325 115.700 -0.008 0.000 2.474 275 S HA -0.067 4.403 4.470 0.002 0.000 0.235 275 S C 1.147 175.743 174.600 -0.007 0.000 0.997 275 S CA 0.556 58.752 58.200 -0.007 0.000 0.949 275 S CB -0.211 62.984 63.200 -0.008 0.000 0.766 275 S HN 0.409 nan 8.310 nan 0.000 0.517 276 K N 0.000 120.396 120.400 -0.007 0.000 2.780 276 K HA 0.000 4.321 4.320 0.002 0.000 0.191 276 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 276 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543