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 2pmu_1_B DATA FIRST_RESID 144 DATA SEQUENCE KEPRNVRLTF ADIELDEETH EVWKAGQPVS LSPTEFTLLR YFVINAGTVL DATA SEQUENCE SKPKILDHVW RYDFGGDVNV VESYVSYLRR KIDTGEKRLL HTLRGVGYVL DATA SEQUENCE REP 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 144 K HA 0.000 nan 4.320 nan 0.000 0.191 144 K C 0.000 176.604 176.600 0.007 0.000 0.988 144 K CA 0.000 56.291 56.287 0.006 0.000 0.838 144 K CB 0.000 32.503 32.500 0.005 0.000 1.064 145 E N 0.210 120.415 120.200 0.008 0.000 2.753 145 E HA 0.199 4.550 4.350 0.001 0.000 0.218 145 E C -2.444 174.163 176.600 0.011 0.000 0.956 145 E CA -0.559 55.847 56.400 0.010 0.000 1.244 145 E CB -0.101 29.604 29.700 0.009 0.000 1.114 145 E HN 0.101 nan 8.360 nan 0.000 0.530 146 P HA 0.163 nan 4.420 nan 0.000 0.263 146 P C -0.682 176.626 177.300 0.013 0.000 1.601 146 P CA 0.228 63.333 63.100 0.010 0.000 1.161 146 P CB 0.194 31.899 31.700 0.008 0.000 1.730 147 R N 2.973 123.482 120.500 0.015 0.000 2.651 147 R HA 0.392 4.733 4.340 0.001 0.000 0.278 147 R C -1.587 174.728 176.300 0.024 0.000 1.010 147 R CA -0.636 55.476 56.100 0.020 0.000 0.896 147 R CB 1.845 32.159 30.300 0.023 0.000 1.211 147 R HN 0.211 nan 8.270 nan 0.000 0.456 148 N N 3.247 121.964 118.700 0.028 0.000 2.448 148 N HA 0.196 4.937 4.740 0.001 0.000 0.279 148 N C -0.560 174.979 175.510 0.047 0.000 1.025 148 N CA -0.182 52.888 53.050 0.034 0.000 0.898 148 N CB 1.994 40.498 38.487 0.027 0.000 1.303 148 N HN 0.433 nan 8.380 nan 0.000 0.495 149 V N 1.131 121.083 119.914 0.063 0.000 2.854 149 V HA 0.543 4.664 4.120 0.001 0.000 0.366 149 V C 0.262 176.422 176.094 0.110 0.000 1.322 149 V CA -0.593 61.756 62.300 0.082 0.000 1.243 149 V CB -0.474 31.399 31.823 0.083 0.000 1.337 149 V HN 0.381 nan 8.190 nan 0.000 0.585 150 R N 0.943 121.502 120.500 0.098 0.000 2.604 150 R HA 0.850 5.191 4.340 0.001 0.000 0.287 150 R C -1.043 175.317 176.300 0.101 0.000 0.970 150 R CA -0.677 55.495 56.100 0.120 0.000 0.946 150 R CB 2.416 32.773 30.300 0.094 0.000 1.127 150 R HN 0.370 nan 8.270 nan 0.000 0.473 151 L N 0.678 121.969 121.223 0.114 0.000 2.341 151 L HA 0.623 4.964 4.340 0.001 0.000 0.267 151 L C -0.247 176.680 176.870 0.095 0.000 1.009 151 L CA -0.806 54.085 54.840 0.085 0.000 0.819 151 L CB 2.447 44.542 42.059 0.060 0.000 1.323 151 L HN 0.559 nan 8.230 nan 0.000 0.425 152 T N 1.197 115.807 114.554 0.093 0.000 2.912 152 T HA 0.589 4.940 4.350 0.001 0.000 0.299 152 T C -1.558 173.244 174.700 0.170 0.000 1.052 152 T CA -0.412 61.749 62.100 0.101 0.000 0.996 152 T CB 1.997 70.895 68.868 0.050 0.000 1.070 152 T HN 0.348 nan 8.240 nan 0.000 0.465 153 F N 2.780 122.735 119.950 0.007 0.000 2.585 153 F HA 0.635 5.162 4.527 0.000 0.000 0.319 153 F C 0.426 176.229 175.800 0.005 0.000 1.165 153 F CA 0.359 58.360 58.000 0.001 0.000 0.949 153 F CB 0.546 39.543 39.000 -0.005 0.000 1.218 153 F HN 0.954 nan 8.300 nan 0.000 0.453 154 A N 4.359 126.733 122.820 -0.743 0.000 5.308 154 A HA -0.343 3.978 4.320 0.001 0.000 0.321 154 A C 0.764 178.217 177.584 -0.218 0.000 1.849 154 A CA 1.832 53.539 52.037 -0.550 0.000 0.713 154 A CB -1.935 16.647 19.000 -0.697 0.000 1.360 154 A HN 1.158 nan 8.150 nan 0.000 0.384 155 D N 0.176 120.504 120.400 -0.121 0.000 2.525 155 D HA 0.494 5.135 4.640 0.001 0.000 0.229 155 D C 0.062 176.386 176.300 0.039 0.000 1.202 155 D CA 0.114 54.095 54.000 -0.031 0.000 0.828 155 D CB -0.620 40.169 40.800 -0.018 0.000 1.008 155 D HN 0.622 nan 8.370 nan 0.000 0.493 156 I N 0.487 121.097 120.570 0.067 0.000 2.412 156 I HA 0.318 4.489 4.170 0.001 0.000 0.296 156 I C 0.016 176.220 176.117 0.145 0.000 0.987 156 I CA -0.694 60.683 61.300 0.128 0.000 1.180 156 I CB 1.543 39.636 38.000 0.156 0.000 1.340 156 I HN -0.175 nan 8.210 nan 0.000 0.455 157 E N 6.386 126.716 120.200 0.217 0.000 2.256 157 E HA 0.632 4.983 4.350 0.001 0.000 0.268 157 E C -1.577 175.233 176.600 0.351 0.000 0.877 157 E CA -0.790 55.764 56.400 0.256 0.000 0.757 157 E CB 2.770 32.629 29.700 0.266 0.000 1.183 157 E HN 0.247 nan 8.360 nan 0.000 0.418 158 L N 1.760 123.149 121.223 0.276 0.000 2.370 158 L HA 0.406 4.747 4.340 0.001 0.000 0.266 158 L C -0.605 176.488 176.870 0.372 0.000 1.002 158 L CA -0.642 54.377 54.840 0.299 0.000 0.818 158 L CB 1.691 43.798 42.059 0.079 0.000 1.325 158 L HN 0.459 nan 8.230 nan 0.000 0.418 159 D N 1.457 122.117 120.400 0.433 0.000 2.381 159 D HA 0.170 4.811 4.640 0.001 0.000 0.235 159 D C 0.394 176.876 176.300 0.304 0.000 1.068 159 D CA -0.226 53.975 54.000 0.335 0.000 0.832 159 D CB 1.711 42.711 40.800 0.333 0.000 1.101 159 D HN 0.550 nan 8.370 nan 0.000 0.515 160 E N 2.308 122.671 120.200 0.272 0.000 2.268 160 E HA -0.154 4.196 4.350 0.001 0.000 0.195 160 E C 1.143 177.840 176.600 0.162 0.000 0.995 160 E CA 0.596 57.143 56.400 0.245 0.000 0.836 160 E CB 0.539 30.361 29.700 0.203 0.000 0.763 160 E HN 0.682 nan 8.360 nan 0.000 0.491 161 E N 0.469 120.739 120.200 0.117 0.000 2.042 161 E HA -0.104 4.247 4.350 0.001 0.000 0.189 161 E C 1.943 178.538 176.600 -0.008 0.000 0.974 161 E CA 1.558 57.988 56.400 0.050 0.000 0.806 161 E CB 0.194 29.921 29.700 0.045 0.000 0.769 161 E HN 0.214 nan 8.360 nan 0.000 0.451 162 T N -3.194 111.374 114.554 0.022 0.000 3.065 162 T HA 0.016 4.367 4.350 0.001 0.000 0.252 162 T C 0.518 175.175 174.700 -0.071 0.000 1.099 162 T CA 0.643 62.721 62.100 -0.036 0.000 1.063 162 T CB -0.312 68.570 68.868 0.022 0.000 0.948 162 T HN 0.407 nan 8.240 nan 0.000 0.506 163 H N 0.868 119.719 119.070 -0.365 0.000 3.047 163 H HA -0.120 4.437 4.556 0.000 0.000 0.263 163 H C -0.311 174.871 175.328 -0.244 0.000 1.168 163 H CA 0.467 56.099 56.048 -0.694 0.000 1.152 163 H CB -1.574 27.685 29.762 -0.838 0.000 1.278 163 H HN 0.628 nan 8.280 nan 0.000 0.339 164 E N 0.722 120.884 120.200 -0.064 0.000 2.404 164 E HA 0.353 4.704 4.350 0.001 0.000 0.261 164 E C -0.087 176.346 176.600 -0.278 0.000 1.074 164 E CA 0.104 56.324 56.400 -0.301 0.000 0.917 164 E CB 1.416 30.813 29.700 -0.505 0.000 0.965 164 E HN 0.029 nan 8.360 nan 0.000 0.433 165 V N 2.729 122.320 119.914 -0.538 0.000 2.971 165 V HA 0.396 4.516 4.120 0.001 0.000 0.309 165 V C -1.043 174.764 176.094 -0.478 0.000 1.130 165 V CA -0.997 61.154 62.300 -0.248 0.000 0.964 165 V CB 1.764 33.568 31.823 -0.032 0.000 1.029 165 V HN 0.633 nan 8.190 nan 0.000 0.427 166 W N 2.248 123.585 121.300 0.062 0.000 2.915 166 W HA 0.681 5.341 4.660 0.001 0.000 0.337 166 W C -0.626 175.912 176.519 0.031 0.000 1.102 166 W CA -0.985 56.385 57.345 0.042 0.000 1.224 166 W CB 2.564 32.045 29.460 0.035 0.000 1.416 166 W HN 0.478 nan 8.180 nan 0.000 0.503 167 K N 1.165 121.698 120.400 0.221 0.000 2.426 167 K HA 0.551 4.872 4.320 0.001 0.000 0.254 167 K C 0.085 176.758 176.600 0.122 0.000 0.936 167 K CA 0.040 56.410 56.287 0.138 0.000 0.801 167 K CB 1.467 34.015 32.500 0.079 0.000 1.139 167 K HN 0.594 nan 8.250 nan 0.000 0.424 168 A N 3.398 126.272 122.820 0.090 0.000 2.748 168 A HA -0.037 4.284 4.320 0.001 0.000 0.297 168 A C 1.274 178.905 177.584 0.077 0.000 1.508 168 A CA 1.840 53.913 52.037 0.061 0.000 0.799 168 A CB -2.369 16.655 19.000 0.041 0.000 1.011 168 A HN 2.129 nan 8.150 nan 0.000 0.500 169 G N -2.964 105.903 108.800 0.112 0.000 2.199 169 G HA2 -0.226 3.735 3.960 0.001 0.000 0.254 169 G HA3 -0.226 3.735 3.960 0.001 0.000 0.254 169 G C -0.045 174.994 174.900 0.233 0.000 0.982 169 G CA 0.751 45.910 45.100 0.099 0.000 0.632 169 G HN 1.347 nan 8.290 nan 0.000 0.529 170 Q N 1.061 121.010 119.800 0.247 0.000 2.256 170 Q HA 0.465 4.806 4.340 0.001 0.000 0.257 170 Q C -2.491 173.641 176.000 0.219 0.000 0.936 170 Q CA -1.958 53.980 55.803 0.224 0.000 0.903 170 Q CB 2.338 31.145 28.738 0.115 0.000 1.263 170 Q HN 0.311 nan 8.270 nan 0.000 0.440 171 P HA 0.148 nan 4.420 nan 0.000 0.271 171 P C -0.623 176.595 177.300 -0.137 0.000 1.216 171 P CA -0.181 62.801 63.100 -0.197 0.000 0.776 171 P CB 0.845 32.448 31.700 -0.162 0.000 0.881 172 V N 2.013 121.799 119.914 -0.214 0.000 2.531 172 V HA 0.284 4.405 4.120 0.001 0.000 0.301 172 V C 0.338 176.359 176.094 -0.122 0.000 1.034 172 V CA -0.520 61.714 62.300 -0.110 0.000 0.865 172 V CB 1.775 33.563 31.823 -0.057 0.000 0.995 172 V HN 0.601 nan 8.190 nan 0.000 0.424 173 S N 6.179 121.837 115.700 -0.069 0.000 2.430 173 S HA 0.682 5.153 4.470 0.001 0.000 0.289 173 S C -0.675 173.926 174.600 0.000 0.000 1.143 173 S CA -0.454 57.717 58.200 -0.048 0.000 1.067 173 S CB -0.073 63.101 63.200 -0.042 0.000 0.964 173 S HN 0.547 nan 8.310 nan 0.000 0.485 174 L N 4.164 125.410 121.223 0.038 0.000 2.334 174 L HA 0.532 4.873 4.340 0.001 0.000 0.273 174 L C 0.702 177.634 176.870 0.104 0.000 1.013 174 L CA -0.882 54.015 54.840 0.094 0.000 0.816 174 L CB 2.155 44.309 42.059 0.159 0.000 1.278 174 L HN 0.745 nan 8.230 nan 0.000 0.431 175 S N 1.324 117.094 115.700 0.116 0.000 2.624 175 S HA 0.300 4.770 4.470 0.001 0.000 0.263 175 S C -1.996 172.677 174.600 0.123 0.000 1.287 175 S CA -1.021 57.245 58.200 0.110 0.000 0.990 175 S CB 1.057 64.343 63.200 0.143 0.000 0.950 175 S HN 0.414 nan 8.310 nan 0.000 0.561 176 P HA -0.052 nan 4.420 nan 0.000 0.216 176 P C 1.433 178.716 177.300 -0.030 0.000 1.150 176 P CA 1.423 64.573 63.100 0.083 0.000 0.837 176 P CB -0.330 31.383 31.700 0.023 0.000 0.786 177 T N -0.415 114.047 114.554 -0.153 0.000 2.708 177 T HA -0.154 4.197 4.350 0.001 0.000 0.266 177 T C 1.626 176.136 174.700 -0.316 0.000 1.037 177 T CA 1.359 63.180 62.100 -0.465 0.000 1.146 177 T CB -0.708 67.710 68.868 -0.751 0.000 0.865 177 T HN 0.319 nan 8.240 nan 0.000 0.435 178 E N 0.150 120.346 120.200 -0.007 0.000 2.085 178 E HA -0.120 4.231 4.350 0.001 0.000 0.194 178 E C 1.866 178.477 176.600 0.019 0.000 0.994 178 E CA 0.997 57.456 56.400 0.098 0.000 0.801 178 E CB -0.274 29.547 29.700 0.201 0.000 0.743 178 E HN 0.456 nan 8.360 nan 0.000 0.453 179 F N 1.550 121.435 119.950 -0.109 0.000 2.102 179 F HA -0.208 4.319 4.527 0.000 0.000 0.298 179 F C 2.379 178.056 175.800 -0.206 0.000 1.105 179 F CA 1.649 59.543 58.000 -0.176 0.000 1.239 179 F CB -0.360 38.464 39.000 -0.293 0.000 0.991 179 F HN -0.116 nan 8.300 nan 0.000 0.474 180 T N 1.171 115.688 114.554 -0.062 0.000 2.788 180 T HA -0.196 4.155 4.350 0.001 0.000 0.268 180 T C 1.833 176.385 174.700 -0.247 0.000 1.044 180 T CA 1.496 63.494 62.100 -0.170 0.000 1.139 180 T CB -0.542 68.157 68.868 -0.281 0.000 0.867 180 T HN 0.213 nan 8.240 nan 0.000 0.454 181 L N 0.980 122.041 121.223 -0.270 0.000 2.027 181 L HA 0.086 4.427 4.340 0.001 0.000 0.206 181 L C 2.149 178.999 176.870 -0.033 0.000 1.074 181 L CA 1.426 56.154 54.840 -0.187 0.000 0.745 181 L CB -0.881 41.116 42.059 -0.104 0.000 0.898 181 L HN 0.157 nan 8.230 nan 0.000 0.433 182 L N -0.020 121.168 121.223 -0.058 0.000 2.012 182 L HA -0.214 4.127 4.340 0.001 0.000 0.210 182 L C 2.769 179.555 176.870 -0.140 0.000 1.073 182 L CA 2.098 56.913 54.840 -0.043 0.000 0.748 182 L CB -0.827 41.118 42.059 -0.190 0.000 0.891 182 L HN 0.401 nan 8.230 nan 0.000 0.431 183 R N -1.919 118.384 120.500 -0.328 0.000 2.096 183 R HA -0.285 4.056 4.340 0.001 0.000 0.240 183 R C 2.413 178.643 176.300 -0.117 0.000 1.139 183 R CA 2.147 58.087 56.100 -0.268 0.000 0.952 183 R CB -0.750 29.369 30.300 -0.302 0.000 0.854 183 R HN 0.493 nan 8.270 nan 0.000 0.436 184 Y N 0.375 120.529 120.300 -0.243 0.000 2.181 184 Y HA -0.211 4.339 4.550 0.001 0.000 0.288 184 Y C 1.715 177.455 175.900 -0.267 0.000 1.146 184 Y CA 1.695 59.630 58.100 -0.276 0.000 1.164 184 Y CB -0.485 37.756 38.460 -0.365 0.000 0.982 184 Y HN 0.024 nan 8.280 nan 0.000 0.515 185 F N -1.220 118.599 119.950 -0.218 0.000 2.171 185 F HA -0.201 4.326 4.527 0.001 0.000 0.300 185 F C 2.440 178.027 175.800 -0.355 0.000 1.090 185 F CA 1.490 59.309 58.000 -0.301 0.000 1.293 185 F CB -1.064 37.811 39.000 -0.207 0.000 1.013 185 F HN -0.136 nan 8.300 nan 0.000 0.486 186 V N 0.243 120.093 119.914 -0.107 0.000 2.270 186 V HA -0.282 3.839 4.120 0.001 0.000 0.245 186 V C 2.330 178.329 176.094 -0.159 0.000 1.043 186 V CA 1.755 63.955 62.300 -0.166 0.000 1.014 186 V CB -0.560 31.219 31.823 -0.074 0.000 0.645 186 V HN 0.254 nan 8.190 nan 0.000 0.447 187 I N 0.628 121.107 120.570 -0.151 0.000 2.335 187 I HA -0.205 3.966 4.170 0.001 0.000 0.251 187 I C 1.251 177.253 176.117 -0.192 0.000 1.129 187 I CA 1.375 62.593 61.300 -0.136 0.000 1.402 187 I CB -0.281 37.650 38.000 -0.114 0.000 1.069 187 I HN 0.394 nan 8.210 nan 0.000 0.424 188 N N 1.379 119.898 118.700 -0.302 0.000 2.380 188 N HA 0.262 5.003 4.740 0.001 0.000 0.255 188 N C 0.046 175.420 175.510 -0.226 0.000 1.158 188 N CA -0.028 52.838 53.050 -0.307 0.000 0.878 188 N CB 0.584 38.755 38.487 -0.526 0.000 1.138 188 N HN 0.098 nan 8.380 nan 0.000 0.509 189 A N -0.168 122.511 122.820 -0.235 0.000 2.540 189 A HA 0.422 4.742 4.320 0.001 0.000 0.239 189 A C 1.474 178.968 177.584 -0.151 0.000 1.061 189 A CA 0.993 52.841 52.037 -0.315 0.000 0.758 189 A CB -0.160 18.502 19.000 -0.564 0.000 0.991 189 A HN 0.506 nan 8.150 nan 0.000 0.502 190 G N 1.818 110.551 108.800 -0.113 0.000 2.225 190 G HA2 -0.221 3.740 3.960 0.001 0.000 0.254 190 G HA3 -0.221 3.740 3.960 0.001 0.000 0.254 190 G C 0.468 175.353 174.900 -0.025 0.000 0.988 190 G CA 0.629 45.711 45.100 -0.030 0.000 0.625 190 G HN 1.252 nan 8.290 nan 0.000 0.527 191 T N 1.336 115.863 114.554 -0.044 0.000 2.806 191 T HA 0.520 4.871 4.350 0.001 0.000 0.290 191 T C 0.473 175.178 174.700 0.008 0.000 0.966 191 T CA -0.271 61.810 62.100 -0.032 0.000 1.060 191 T CB 2.377 71.200 68.868 -0.074 0.000 0.927 191 T HN 0.412 nan 8.240 nan 0.000 0.485 192 V N 5.438 125.365 119.914 0.022 0.000 2.455 192 V HA 0.259 4.380 4.120 0.001 0.000 0.273 192 V C 0.034 176.169 176.094 0.069 0.000 1.045 192 V CA -0.316 62.018 62.300 0.057 0.000 0.976 192 V CB 0.156 32.000 31.823 0.035 0.000 0.993 192 V HN 0.657 nan 8.190 nan 0.000 0.475 193 L N 5.594 126.898 121.223 0.135 0.000 2.298 193 L HA 0.470 4.811 4.340 0.001 0.000 0.284 193 L C 0.672 177.651 176.870 0.181 0.000 1.013 193 L CA -0.264 54.663 54.840 0.145 0.000 0.824 193 L CB 1.829 43.970 42.059 0.137 0.000 1.221 193 L HN 0.759 nan 8.230 nan 0.000 0.418 194 S N 2.133 117.909 115.700 0.128 0.000 2.589 194 S HA 0.173 4.644 4.470 0.001 0.000 0.265 194 S C 0.971 175.672 174.600 0.169 0.000 1.342 194 S CA -0.440 57.824 58.200 0.106 0.000 1.005 194 S CB 1.126 64.372 63.200 0.076 0.000 0.909 194 S HN 0.654 nan 8.310 nan 0.000 0.555 195 K N 1.134 121.625 120.400 0.150 0.000 2.057 195 K HA -0.036 4.285 4.320 0.001 0.000 0.207 195 K C -0.815 175.876 176.600 0.151 0.000 1.049 195 K CA 1.489 57.893 56.287 0.195 0.000 0.931 195 K CB -1.474 31.128 32.500 0.171 0.000 0.714 195 K HN 0.491 nan 8.250 nan 0.000 0.440 196 P HA -0.232 nan 4.420 nan 0.000 0.216 196 P C 0.742 178.125 177.300 0.138 0.000 1.157 196 P CA 1.671 64.834 63.100 0.105 0.000 0.880 196 P CB 0.001 31.752 31.700 0.085 0.000 0.791 197 K N -0.877 119.624 120.400 0.169 0.000 2.057 197 K HA -0.087 4.234 4.320 0.001 0.000 0.207 197 K C 2.183 178.925 176.600 0.235 0.000 1.049 197 K CA 1.278 57.712 56.287 0.244 0.000 0.931 197 K CB -0.715 31.930 32.500 0.242 0.000 0.714 197 K HN 0.188 nan 8.250 nan 0.000 0.440 198 I N 1.087 121.760 120.570 0.172 0.000 2.179 198 I HA -0.279 3.891 4.170 0.001 0.000 0.242 198 I C 2.416 178.619 176.117 0.142 0.000 1.088 198 I CA 0.700 62.038 61.300 0.063 0.000 1.357 198 I CB -0.287 37.807 38.000 0.156 0.000 1.051 198 I HN 0.084 nan 8.210 nan 0.000 0.409 199 L N 1.162 122.515 121.223 0.216 0.000 1.971 199 L HA -0.288 4.052 4.340 0.001 0.000 0.215 199 L C 2.012 179.018 176.870 0.226 0.000 1.072 199 L CA 2.106 57.089 54.840 0.238 0.000 0.758 199 L CB -0.936 41.172 42.059 0.081 0.000 0.889 199 L HN 0.198 nan 8.230 nan 0.000 0.433 200 D N -1.357 119.114 120.400 0.118 0.000 2.172 200 D HA -0.230 4.411 4.640 0.001 0.000 0.196 200 D C 2.008 178.208 176.300 -0.167 0.000 0.999 200 D CA 1.919 55.922 54.000 0.004 0.000 0.856 200 D CB -0.120 40.650 40.800 -0.050 0.000 0.934 200 D HN 0.587 nan 8.370 nan 0.000 0.453 201 H N -1.548 117.416 119.070 -0.176 0.000 2.553 201 H HA 0.196 4.752 4.556 0.001 0.000 0.276 201 H C 1.942 177.038 175.328 -0.387 0.000 0.979 201 H CA 0.229 56.053 56.048 -0.374 0.000 1.268 201 H CB 0.486 29.729 29.762 -0.864 0.000 1.450 201 H HN -0.063 nan 8.280 nan 0.000 0.527 202 V N -0.335 119.430 119.914 -0.249 0.000 3.052 202 V HA -0.014 4.107 4.120 0.001 0.000 0.254 202 V C 0.222 175.893 176.094 -0.704 0.000 1.100 202 V CA 0.515 62.476 62.300 -0.564 0.000 1.112 202 V CB 0.089 31.407 31.823 -0.842 0.000 0.738 202 V HN 0.370 nan 8.190 nan 0.000 0.469 203 W N -0.106 121.044 121.300 -0.251 0.000 2.902 203 W HA 0.531 5.191 4.660 0.001 0.000 0.346 203 W C -0.062 176.384 176.519 -0.121 0.000 1.139 203 W CA -1.193 55.983 57.345 -0.282 0.000 1.139 203 W CB 1.290 30.504 29.460 -0.410 0.000 1.439 203 W HN -0.060 nan 8.180 nan 0.000 0.558 204 R N 0.727 121.327 120.500 0.166 0.000 2.694 204 R HA -0.031 4.310 4.340 0.001 0.000 0.268 204 R C 1.068 177.501 176.300 0.223 0.000 1.061 204 R CA -0.238 55.957 56.100 0.159 0.000 1.133 204 R CB 0.546 30.929 30.300 0.139 0.000 1.020 204 R HN 0.507 nan 8.270 nan 0.000 0.475 205 Y N 1.669 122.016 120.300 0.079 0.000 2.241 205 Y HA -0.294 4.257 4.550 0.002 0.000 0.286 205 Y C 1.652 177.603 175.900 0.086 0.000 1.166 205 Y CA 2.309 60.449 58.100 0.066 0.000 1.203 205 Y CB -0.134 38.338 38.460 0.019 0.000 0.977 205 Y HN 0.730 nan 8.280 nan 0.000 0.529 206 D N -0.381 120.078 120.400 0.098 0.000 2.363 206 D HA -0.103 4.538 4.640 0.001 0.000 0.226 206 D C 0.778 177.098 176.300 0.033 0.000 1.020 206 D CA -0.058 53.958 54.000 0.026 0.000 0.892 206 D CB -0.459 40.405 40.800 0.107 0.000 0.900 206 D HN 0.213 nan 8.370 nan 0.000 0.531 207 F N 0.603 120.502 119.950 -0.085 0.000 2.228 207 F HA 0.414 4.942 4.527 0.001 0.000 0.280 207 F C 1.259 176.950 175.800 -0.182 0.000 1.235 207 F CA 0.022 57.972 58.000 -0.084 0.000 1.235 207 F CB 0.141 39.132 39.000 -0.014 0.000 1.506 207 F HN -0.103 nan 8.300 nan 0.000 0.502 208 G N 0.394 108.252 108.800 -1.571 0.000 2.391 208 G HA2 0.421 4.382 3.960 0.001 0.000 0.305 208 G HA3 0.421 4.382 3.960 0.001 0.000 0.305 208 G C -0.084 174.408 174.900 -0.680 0.000 1.072 208 G CA -0.150 44.306 45.100 -1.073 0.000 1.016 208 G HN 0.979 nan 8.290 nan 0.000 0.418 209 G N 1.875 110.432 108.800 -0.404 0.000 3.343 209 G HA2 0.404 4.365 3.960 0.001 0.000 0.279 209 G HA3 0.404 4.365 3.960 0.001 0.000 0.279 209 G C -0.689 174.093 174.900 -0.196 0.000 0.919 209 G CA -0.264 44.678 45.100 -0.263 0.000 1.812 209 G HN 0.519 nan 8.290 nan 0.000 0.584 210 D N 1.334 121.613 120.400 -0.202 0.000 2.757 210 D HA 0.172 4.813 4.640 0.001 0.000 0.249 210 D C 1.371 177.607 176.300 -0.106 0.000 1.168 210 D CA -0.684 53.232 54.000 -0.140 0.000 0.870 210 D CB 2.209 42.916 40.800 -0.154 0.000 1.411 210 D HN 0.105 nan 8.370 nan 0.000 0.525 211 V N 1.901 121.786 119.914 -0.048 0.000 2.913 211 V HA -0.112 4.009 4.120 0.001 0.000 0.260 211 V C 1.328 177.431 176.094 0.015 0.000 1.098 211 V CA 1.440 63.741 62.300 0.002 0.000 1.121 211 V CB -0.899 30.944 31.823 0.033 0.000 0.714 211 V HN 0.412 nan 8.190 nan 0.000 0.487 212 N N 0.621 119.312 118.700 -0.014 0.000 2.188 212 N HA -0.106 4.635 4.740 0.001 0.000 0.184 212 N C 1.795 177.301 175.510 -0.006 0.000 1.018 212 N CA 1.381 54.427 53.050 -0.007 0.000 0.858 212 N CB -0.301 38.173 38.487 -0.020 0.000 0.989 212 N HN 0.397 nan 8.380 nan 0.000 0.426 213 V N 0.348 120.245 119.914 -0.028 0.000 2.407 213 V HA -0.170 3.951 4.120 0.001 0.000 0.248 213 V C 1.883 178.048 176.094 0.119 0.000 1.055 213 V CA 1.321 63.640 62.300 0.032 0.000 1.049 213 V CB -0.203 31.604 31.823 -0.027 0.000 0.662 213 V HN 0.111 nan 8.190 nan 0.000 0.455 214 V N -0.017 119.923 119.914 0.043 0.000 2.261 214 V HA -0.295 3.826 4.120 0.001 0.000 0.246 214 V C 2.437 178.645 176.094 0.190 0.000 1.047 214 V CA 2.535 64.951 62.300 0.194 0.000 1.015 214 V CB -0.754 31.184 31.823 0.191 0.000 0.642 214 V HN 0.709 nan 8.190 nan 0.000 0.446 215 E N 0.155 120.439 120.200 0.140 0.000 2.070 215 E HA -0.245 4.106 4.350 0.001 0.000 0.197 215 E C 2.370 178.938 176.600 -0.053 0.000 1.004 215 E CA 1.831 58.296 56.400 0.108 0.000 0.805 215 E CB -0.143 29.621 29.700 0.107 0.000 0.744 215 E HN 0.589 nan 8.360 nan 0.000 0.451 216 S N -0.436 115.182 115.700 -0.137 0.000 2.353 216 S HA -0.187 4.283 4.470 0.001 0.000 0.222 216 S C 1.714 175.832 174.600 -0.803 0.000 1.035 216 S CA 1.417 59.320 58.200 -0.495 0.000 1.025 216 S CB -0.464 62.470 63.200 -0.443 0.000 0.902 216 S HN 0.383 nan 8.310 nan 0.000 0.440 217 Y N 1.026 121.155 120.300 -0.285 0.000 2.352 217 Y HA -0.043 4.508 4.550 0.001 0.000 0.292 217 Y C 2.364 178.229 175.900 -0.059 0.000 1.136 217 Y CA 0.464 58.518 58.100 -0.077 0.000 1.227 217 Y CB -0.382 38.252 38.460 0.290 0.000 0.991 217 Y HN 0.049 nan 8.280 nan 0.000 0.545 218 V N -1.325 118.606 119.914 0.029 0.000 2.358 218 V HA -0.270 3.851 4.120 0.001 0.000 0.246 218 V C 2.200 178.222 176.094 -0.119 0.000 1.047 218 V CA 1.958 64.202 62.300 -0.093 0.000 1.035 218 V CB -0.761 30.803 31.823 -0.430 0.000 0.658 218 V HN 0.328 nan 8.190 nan 0.000 0.452 219 S N -0.653 114.951 115.700 -0.161 0.000 2.359 219 S HA -0.243 4.228 4.470 0.001 0.000 0.223 219 S C 1.905 176.500 174.600 -0.008 0.000 1.039 219 S CA 2.057 60.184 58.200 -0.121 0.000 1.042 219 S CB -0.510 62.580 63.200 -0.183 0.000 0.915 219 S HN 0.586 nan 8.310 nan 0.000 0.439 220 Y N 1.226 121.516 120.300 -0.016 0.000 2.128 220 Y HA -0.065 4.487 4.550 0.004 0.000 0.284 220 Y C 2.312 178.221 175.900 0.014 0.000 1.154 220 Y CA 0.052 58.143 58.100 -0.015 0.000 1.149 220 Y CB -1.308 37.124 38.460 -0.046 0.000 0.976 220 Y HN 0.171 nan 8.280 nan 0.000 0.505 221 L N 0.481 121.823 121.223 0.198 0.000 2.017 221 L HA -0.178 4.163 4.340 0.001 0.000 0.208 221 L C 2.380 179.268 176.870 0.030 0.000 1.073 221 L CA 1.704 56.610 54.840 0.110 0.000 0.745 221 L CB -0.619 41.500 42.059 0.100 0.000 0.894 221 L HN 0.040 nan 8.230 nan 0.000 0.432 222 R N -0.922 119.571 120.500 -0.012 0.000 2.096 222 R HA -0.131 4.210 4.340 0.001 0.000 0.235 222 R C 2.350 178.642 176.300 -0.014 0.000 1.127 222 R CA 1.602 57.671 56.100 -0.050 0.000 0.968 222 R CB -0.274 29.983 30.300 -0.073 0.000 0.861 222 R HN 0.386 nan 8.270 nan 0.000 0.440 223 R N 0.288 120.801 120.500 0.022 0.000 2.120 223 R HA -0.098 4.243 4.340 0.001 0.000 0.234 223 R C 1.969 178.282 176.300 0.022 0.000 1.123 223 R CA 1.251 57.368 56.100 0.028 0.000 0.975 223 R CB 0.022 30.356 30.300 0.057 0.000 0.866 223 R HN 0.168 nan 8.270 nan 0.000 0.446 224 K N -0.529 119.888 120.400 0.028 0.000 2.242 224 K HA 0.033 4.354 4.320 0.001 0.000 0.200 224 K C 1.551 178.158 176.600 0.010 0.000 1.050 224 K CA 0.661 56.961 56.287 0.020 0.000 0.981 224 K CB 0.278 32.797 32.500 0.031 0.000 0.795 224 K HN 0.044 nan 8.250 nan 0.000 0.477 225 I N 0.058 120.629 120.570 0.003 0.000 4.187 225 I HA 0.019 4.190 4.170 0.001 0.000 0.326 225 I C -0.464 175.646 176.117 -0.011 0.000 1.302 225 I CA 0.415 61.714 61.300 -0.002 0.000 1.196 225 I CB 0.986 38.981 38.000 -0.009 0.000 1.095 225 I HN -0.137 nan 8.210 nan 0.000 0.411 226 D N -0.915 119.469 120.400 -0.027 0.000 2.861 226 D HA 0.260 4.901 4.640 0.001 0.000 0.357 226 D C 0.736 177.013 176.300 -0.038 0.000 1.250 226 D CA 0.229 54.201 54.000 -0.047 0.000 0.802 226 D CB 0.533 41.274 40.800 -0.099 0.000 1.141 226 D HN -0.044 nan 8.370 nan 0.000 0.489 227 T N -1.734 112.810 114.554 -0.017 0.000 3.034 227 T HA 0.248 4.599 4.350 0.001 0.000 0.248 227 T C 1.213 175.909 174.700 -0.006 0.000 1.040 227 T CA 0.407 62.501 62.100 -0.009 0.000 1.107 227 T CB 0.235 69.103 68.868 0.000 0.000 0.932 227 T HN 0.333 nan 8.240 nan 0.000 0.474 228 G N 1.484 110.282 108.800 -0.003 0.000 2.590 228 G HA2 0.058 4.019 3.960 0.001 0.000 0.276 228 G HA3 0.058 4.019 3.960 0.001 0.000 0.276 228 G C 0.968 175.868 174.900 0.000 0.000 1.337 228 G CA 0.006 45.107 45.100 0.002 0.000 1.030 228 G HN 0.466 nan 8.290 nan 0.000 0.534 229 E N -0.513 119.691 120.200 0.006 0.000 2.072 229 E HA -0.062 4.289 4.350 0.001 0.000 0.190 229 E C 0.063 176.673 176.600 0.015 0.000 0.982 229 E CA 0.669 57.075 56.400 0.010 0.000 0.803 229 E CB -0.098 29.608 29.700 0.011 0.000 0.755 229 E HN 0.199 nan 8.360 nan 0.000 0.453 230 K N 2.221 122.632 120.400 0.018 0.000 2.262 230 K HA 0.318 4.639 4.320 0.001 0.000 0.282 230 K C -0.089 176.523 176.600 0.020 0.000 1.066 230 K CA -0.207 56.101 56.287 0.035 0.000 0.901 230 K CB 1.513 34.035 32.500 0.037 0.000 1.089 230 K HN 0.078 nan 8.250 nan 0.000 0.476 231 R N 2.709 123.213 120.500 0.006 0.000 2.441 231 R HA 0.255 4.596 4.340 0.001 0.000 0.284 231 R C 1.137 177.359 176.300 -0.129 0.000 1.070 231 R CA -0.317 55.714 56.100 -0.115 0.000 1.047 231 R CB 0.704 30.860 30.300 -0.241 0.000 1.016 231 R HN 0.506 nan 8.270 nan 0.000 0.477 232 L N 2.045 123.182 121.223 -0.143 0.000 2.470 232 L HA 0.218 4.558 4.340 0.001 0.000 0.219 232 L C 0.632 177.387 176.870 -0.191 0.000 1.071 232 L CA 0.298 55.129 54.840 -0.014 0.000 0.850 232 L CB 0.253 42.392 42.059 0.133 0.000 1.040 232 L HN 0.391 nan 8.230 nan 0.000 0.475 233 L N 1.421 122.406 121.223 -0.396 0.000 2.264 233 L HA 0.356 4.697 4.340 0.001 0.000 0.287 233 L C -0.659 175.962 176.870 -0.415 0.000 1.039 233 L CA -0.259 54.343 54.840 -0.397 0.000 0.829 233 L CB 0.593 42.399 42.059 -0.422 0.000 1.211 233 L HN 0.162 nan 8.230 nan 0.000 0.427 234 H N 1.964 121.002 119.070 -0.052 0.000 2.573 234 H HA 0.377 4.934 4.556 0.002 0.000 0.351 234 H C -0.589 174.807 175.328 0.113 0.000 1.163 234 H CA -0.723 55.341 56.048 0.026 0.000 1.205 234 H CB 2.095 31.865 29.762 0.013 0.000 1.605 234 H HN 0.351 nan 8.280 nan 0.000 0.525 235 T N 3.488 118.172 114.554 0.217 0.000 2.767 235 T HA 0.184 4.535 4.350 0.001 0.000 0.284 235 T C 0.378 175.090 174.700 0.019 0.000 0.973 235 T CA -0.742 61.416 62.100 0.097 0.000 0.996 235 T CB 0.612 69.526 68.868 0.076 0.000 0.927 235 T HN 0.147 nan 8.240 nan 0.000 0.456 236 L N 4.044 125.233 121.223 -0.057 0.000 2.353 236 L HA 0.353 4.693 4.340 0.001 0.000 0.269 236 L C 0.843 177.662 176.870 -0.086 0.000 1.085 236 L CA -0.216 54.595 54.840 -0.048 0.000 0.938 236 L CB 0.186 42.226 42.059 -0.031 0.000 1.312 236 L HN 0.601 nan 8.230 nan 0.000 0.429 237 R N 1.543 122.005 120.500 -0.064 0.000 2.494 237 R HA 0.089 4.430 4.340 0.001 0.000 0.291 237 R C 1.263 177.528 176.300 -0.059 0.000 0.953 237 R CA 1.306 57.367 56.100 -0.065 0.000 1.098 237 R CB 0.233 30.513 30.300 -0.033 0.000 0.911 237 R HN 0.866 nan 8.270 nan 0.000 0.407 238 G N 1.725 110.484 108.800 -0.069 0.000 2.184 238 G HA2 -0.282 3.679 3.960 0.001 0.000 0.264 238 G HA3 -0.282 3.679 3.960 0.001 0.000 0.264 238 G C 0.361 175.232 174.900 -0.047 0.000 0.975 238 G CA 0.312 45.383 45.100 -0.048 0.000 0.642 238 G HN 0.502 nan 8.290 nan 0.000 0.536 239 V N -1.531 118.342 119.914 -0.068 0.000 3.159 239 V HA 0.705 4.826 4.120 0.001 0.000 0.234 239 V C 1.620 177.673 176.094 -0.068 0.000 1.313 239 V CA 1.622 63.893 62.300 -0.048 0.000 1.271 239 V CB 0.336 32.140 31.823 -0.032 0.000 1.053 239 V HN 1.886 nan 8.190 nan 0.000 0.476 240 G N -0.767 107.938 108.800 -0.157 0.000 2.384 240 G HA2 0.151 4.112 3.960 0.001 0.000 0.150 240 G HA3 0.151 4.112 3.960 0.001 0.000 0.150 240 G C -1.869 172.792 174.900 -0.399 0.000 1.269 240 G CA -0.394 44.551 45.100 -0.260 0.000 1.094 240 G HN 0.082 nan 8.290 nan 0.000 0.467 241 Y N -1.390 119.013 120.300 0.171 0.000 2.545 241 Y HA 0.763 5.314 4.550 0.002 0.000 0.348 241 Y C -0.070 175.949 175.900 0.198 0.000 1.002 241 Y CA -0.849 57.361 58.100 0.184 0.000 1.039 241 Y CB 2.623 41.255 38.460 0.287 0.000 1.271 241 Y HN 0.668 nan 8.280 nan 0.000 0.467 242 V N 3.400 123.471 119.914 0.261 0.000 2.888 242 V HA 0.523 4.644 4.120 0.001 0.000 0.309 242 V C -1.883 174.225 176.094 0.022 0.000 1.114 242 V CA -0.863 61.532 62.300 0.158 0.000 0.940 242 V CB 2.098 33.981 31.823 0.101 0.000 1.021 242 V HN 0.644 nan 8.190 nan 0.000 0.426 243 L N 7.992 129.170 121.223 -0.074 0.000 2.261 243 L HA 0.791 5.131 4.340 0.001 0.000 0.289 243 L C 0.003 176.777 176.870 -0.159 0.000 1.059 243 L CA 0.516 55.226 54.840 -0.216 0.000 0.816 243 L CB 0.258 42.069 42.059 -0.415 0.000 1.191 243 L HN 0.868 nan 8.230 nan 0.000 0.431 244 R N 2.738 123.295 120.500 0.094 0.000 2.712 244 R HA 0.511 4.852 4.340 0.001 0.000 0.272 244 R C -1.208 175.296 176.300 0.340 0.000 1.032 244 R CA -1.020 55.213 56.100 0.222 0.000 0.874 244 R CB 0.785 31.144 30.300 0.099 0.000 1.256 244 R HN 0.227 nan 8.270 nan 0.000 0.468 245 E N 1.754 122.133 120.200 0.300 0.000 2.398 245 E HA 0.214 4.565 4.350 0.001 0.000 0.263 245 E C -1.881 174.784 176.600 0.107 0.000 1.046 245 E CA -1.260 55.250 56.400 0.184 0.000 0.908 245 E CB 0.534 30.291 29.700 0.095 0.000 0.963 245 E HN 0.402 nan 8.360 nan 0.000 0.431 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.109 63.100 0.015 0.000 0.800 246 P CB 0.000 31.770 31.700 0.117 0.000 0.726