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_D DATA FIRST_RESID 149 DATA SEQUENCE VRLTFADIEL DEETHEVWKA GQPVSLSPTE FTLLRYFVIN AGTVLSKPKI DATA SEQUENCE LDHVWRYDFG XXVNVVESYV SYLRRKIDTG EKRLLHTLRG VGYVLREP 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 149 V HA 0.000 nan 4.120 nan 0.000 0.244 149 V C 0.000 176.148 176.094 0.091 0.000 1.182 149 V CA 0.000 62.345 62.300 0.075 0.000 1.235 149 V CB 0.000 31.870 31.823 0.078 0.000 1.184 150 R N 1.334 121.877 120.500 0.072 0.000 2.221 150 R HA 0.730 5.071 4.340 0.002 0.000 0.327 150 R C -1.296 175.048 176.300 0.072 0.000 1.033 150 R CA -0.504 55.641 56.100 0.076 0.000 0.887 150 R CB 1.104 31.427 30.300 0.038 0.000 1.057 150 R HN 0.586 nan 8.270 nan 0.000 0.455 151 L N 4.614 125.894 121.223 0.094 0.000 2.349 151 L HA 0.454 4.795 4.340 0.002 0.000 0.278 151 L C -0.598 176.332 176.870 0.100 0.000 0.996 151 L CA -0.532 54.359 54.840 0.084 0.000 0.825 151 L CB 2.239 44.342 42.059 0.074 0.000 1.243 151 L HN 0.838 nan 8.230 nan 0.000 0.412 152 T N 0.290 114.901 114.554 0.095 0.000 2.906 152 T HA 0.642 4.993 4.350 0.002 0.000 0.295 152 T C -1.080 173.718 174.700 0.163 0.000 1.061 152 T CA -0.651 61.513 62.100 0.106 0.000 1.000 152 T CB 2.278 71.173 68.868 0.045 0.000 1.103 152 T HN 0.288 nan 8.240 nan 0.000 0.486 153 F N 2.338 122.300 119.950 0.021 0.000 2.585 153 F HA 0.657 5.185 4.527 0.001 0.000 0.319 153 F C 0.493 176.302 175.800 0.015 0.000 1.165 153 F CA 0.566 58.574 58.000 0.013 0.000 0.949 153 F CB 1.000 40.007 39.000 0.011 0.000 1.218 153 F HN 1.357 nan 8.300 nan 0.000 0.453 154 A N 4.362 126.725 122.820 -0.760 0.000 5.295 154 A HA -0.335 3.986 4.320 0.002 0.000 0.313 154 A C 0.716 178.192 177.584 -0.181 0.000 1.912 154 A CA 1.725 53.464 52.037 -0.497 0.000 0.714 154 A CB -1.873 16.840 19.000 -0.478 0.000 1.319 154 A HN 1.148 nan 8.150 nan 0.000 0.375 155 D N 0.136 120.492 120.400 -0.073 0.000 2.525 155 D HA 0.482 5.123 4.640 0.002 0.000 0.229 155 D C 0.054 176.394 176.300 0.066 0.000 1.202 155 D CA 0.093 54.092 54.000 -0.003 0.000 0.828 155 D CB -0.642 40.160 40.800 0.003 0.000 1.008 155 D HN 0.625 nan 8.370 nan 0.000 0.493 156 I N 0.649 121.277 120.570 0.097 0.000 2.359 156 I HA 0.288 4.459 4.170 0.002 0.000 0.294 156 I C 0.045 176.261 176.117 0.165 0.000 0.987 156 I CA -0.580 60.810 61.300 0.151 0.000 1.225 156 I CB 1.316 39.418 38.000 0.171 0.000 1.366 156 I HN -0.172 nan 8.210 nan 0.000 0.466 157 E N 6.463 126.805 120.200 0.237 0.000 2.234 157 E HA 0.616 4.967 4.350 0.002 0.000 0.266 157 E C -1.536 175.301 176.600 0.394 0.000 0.877 157 E CA -0.794 55.768 56.400 0.270 0.000 0.758 157 E CB 2.734 32.569 29.700 0.225 0.000 1.170 157 E HN 0.257 nan 8.360 nan 0.000 0.415 158 L N 1.958 123.363 121.223 0.304 0.000 2.381 158 L HA 0.349 4.690 4.340 0.002 0.000 0.268 158 L C -0.599 176.486 176.870 0.359 0.000 0.997 158 L CA -0.616 54.423 54.840 0.332 0.000 0.818 158 L CB 1.696 43.846 42.059 0.151 0.000 1.310 158 L HN 0.461 nan 8.230 nan 0.000 0.416 159 D N 1.794 122.445 120.400 0.420 0.000 2.373 159 D HA 0.157 4.798 4.640 0.002 0.000 0.227 159 D C 0.558 177.001 176.300 0.239 0.000 1.091 159 D CA -0.131 54.058 54.000 0.316 0.000 0.840 159 D CB 1.341 42.355 40.800 0.356 0.000 1.060 159 D HN 0.619 nan 8.370 nan 0.000 0.502 160 E N 2.146 122.459 120.200 0.187 0.000 2.338 160 E HA -0.157 4.193 4.350 0.002 0.000 0.197 160 E C 1.044 177.712 176.600 0.114 0.000 1.007 160 E CA 0.619 57.100 56.400 0.136 0.000 0.849 160 E CB 0.556 30.325 29.700 0.114 0.000 0.774 160 E HN 0.609 nan 8.360 nan 0.000 0.506 161 E N -0.094 120.193 120.200 0.144 0.000 2.075 161 E HA -0.091 4.260 4.350 0.002 0.000 0.190 161 E C 1.992 178.701 176.600 0.181 0.000 0.969 161 E CA 1.478 57.965 56.400 0.145 0.000 0.815 161 E CB 0.299 30.060 29.700 0.101 0.000 0.776 161 E HN 0.217 nan 8.360 nan 0.000 0.457 162 T N -3.206 111.442 114.554 0.156 0.000 3.044 162 T HA 0.042 4.393 4.350 0.002 0.000 0.250 162 T C 0.367 175.103 174.700 0.061 0.000 1.081 162 T CA 0.470 62.620 62.100 0.084 0.000 1.040 162 T CB -0.161 68.754 68.868 0.080 0.000 0.962 162 T HN 0.359 nan 8.240 nan 0.000 0.506 163 H N 0.826 119.741 119.070 -0.258 0.000 2.992 163 H HA -0.108 4.449 4.556 0.001 0.000 0.266 163 H C -0.418 174.725 175.328 -0.308 0.000 1.200 163 H CA 0.527 56.168 56.048 -0.678 0.000 1.135 163 H CB -1.808 27.309 29.762 -1.075 0.000 1.282 163 H HN 0.617 nan 8.280 nan 0.000 0.351 164 E N 0.944 121.117 120.200 -0.044 0.000 2.383 164 E HA 0.390 4.741 4.350 0.002 0.000 0.264 164 E C -0.045 176.404 176.600 -0.253 0.000 1.050 164 E CA -0.090 56.153 56.400 -0.263 0.000 0.896 164 E CB 1.594 31.082 29.700 -0.354 0.000 0.982 164 E HN 0.018 nan 8.360 nan 0.000 0.424 165 V N 3.397 123.007 119.914 -0.507 0.000 2.789 165 V HA 0.409 4.530 4.120 0.002 0.000 0.311 165 V C -0.886 174.943 176.094 -0.442 0.000 1.073 165 V CA -0.951 61.237 62.300 -0.186 0.000 0.921 165 V CB 1.637 33.480 31.823 0.033 0.000 1.009 165 V HN 0.635 nan 8.190 nan 0.000 0.426 166 W N 2.429 123.777 121.300 0.080 0.000 2.936 166 W HA 0.699 5.359 4.660 0.001 0.000 0.338 166 W C -0.633 175.914 176.519 0.047 0.000 1.121 166 W CA -1.010 56.369 57.345 0.056 0.000 1.209 166 W CB 2.615 32.102 29.460 0.045 0.000 1.420 166 W HN 0.457 nan 8.180 nan 0.000 0.516 167 K N 0.919 121.467 120.400 0.247 0.000 2.471 167 K HA 0.538 4.859 4.320 0.002 0.000 0.252 167 K C -0.038 176.644 176.600 0.136 0.000 0.938 167 K CA 0.118 56.499 56.287 0.157 0.000 0.796 167 K CB 1.411 33.970 32.500 0.098 0.000 1.161 167 K HN 0.631 nan 8.250 nan 0.000 0.425 168 A N 3.285 126.167 122.820 0.102 0.000 2.832 168 A HA 0.006 4.327 4.320 0.002 0.000 0.280 168 A C 1.282 178.915 177.584 0.082 0.000 1.464 168 A CA 1.796 53.874 52.037 0.069 0.000 0.804 168 A CB -2.386 16.646 19.000 0.053 0.000 1.020 168 A HN 2.200 nan 8.150 nan 0.000 0.563 169 G N -3.028 105.841 108.800 0.114 0.000 2.176 169 G HA2 -0.210 3.751 3.960 0.002 0.000 0.253 169 G HA3 -0.210 3.751 3.960 0.002 0.000 0.253 169 G C -0.083 174.952 174.900 0.224 0.000 0.979 169 G CA 0.866 46.027 45.100 0.102 0.000 0.641 169 G HN 1.414 nan 8.290 nan 0.000 0.530 170 Q N 0.754 120.708 119.800 0.258 0.000 2.274 170 Q HA 0.485 4.826 4.340 0.002 0.000 0.260 170 Q C -2.525 173.619 176.000 0.241 0.000 0.974 170 Q CA -2.034 53.912 55.803 0.239 0.000 0.876 170 Q CB 2.361 31.173 28.738 0.124 0.000 1.297 170 Q HN 0.271 nan 8.270 nan 0.000 0.446 171 P HA 0.142 nan 4.420 nan 0.000 0.271 171 P C -0.605 176.614 177.300 -0.135 0.000 1.218 171 P CA -0.135 62.829 63.100 -0.227 0.000 0.780 171 P CB 0.773 32.356 31.700 -0.196 0.000 0.901 172 V N 1.819 121.616 119.914 -0.195 0.000 2.638 172 V HA 0.288 4.409 4.120 0.002 0.000 0.306 172 V C 0.223 176.257 176.094 -0.101 0.000 1.052 172 V CA -0.551 61.695 62.300 -0.090 0.000 0.885 172 V CB 1.949 33.755 31.823 -0.028 0.000 0.999 172 V HN 0.585 nan 8.190 nan 0.000 0.424 173 S N 5.835 121.500 115.700 -0.057 0.000 2.452 173 S HA 0.729 5.200 4.470 0.002 0.000 0.284 173 S C -0.730 173.876 174.600 0.009 0.000 1.171 173 S CA -0.393 57.784 58.200 -0.039 0.000 1.064 173 S CB -0.034 63.143 63.200 -0.037 0.000 0.967 173 S HN 0.533 nan 8.310 nan 0.000 0.484 174 L N 3.785 125.034 121.223 0.044 0.000 2.341 174 L HA 0.553 4.894 4.340 0.002 0.000 0.267 174 L C 0.542 177.477 176.870 0.109 0.000 1.009 174 L CA -0.957 53.946 54.840 0.105 0.000 0.819 174 L CB 2.297 44.465 42.059 0.181 0.000 1.323 174 L HN 0.740 nan 8.230 nan 0.000 0.425 175 S N 0.752 116.533 115.700 0.135 0.000 2.624 175 S HA 0.303 4.774 4.470 0.002 0.000 0.263 175 S C -2.031 172.660 174.600 0.151 0.000 1.287 175 S CA -0.957 57.320 58.200 0.129 0.000 0.990 175 S CB 1.124 64.428 63.200 0.174 0.000 0.950 175 S HN 0.411 nan 8.310 nan 0.000 0.561 176 P HA -0.057 nan 4.420 nan 0.000 0.215 176 P C 1.421 178.774 177.300 0.089 0.000 1.153 176 P CA 1.495 64.652 63.100 0.096 0.000 0.853 176 P CB -0.293 31.421 31.700 0.024 0.000 0.788 177 T N -0.661 113.906 114.554 0.021 0.000 2.821 177 T HA -0.133 4.218 4.350 0.002 0.000 0.267 177 T C 1.604 176.266 174.700 -0.064 0.000 1.046 177 T CA 1.225 63.222 62.100 -0.172 0.000 1.139 177 T CB -0.646 67.989 68.868 -0.389 0.000 0.871 177 T HN 0.315 nan 8.240 nan 0.000 0.454 178 E N 0.217 120.526 120.200 0.182 0.000 2.077 178 E HA -0.108 4.243 4.350 0.002 0.000 0.193 178 E C 1.822 178.515 176.600 0.156 0.000 0.989 178 E CA 0.949 57.494 56.400 0.241 0.000 0.800 178 E CB -0.257 29.616 29.700 0.288 0.000 0.746 178 E HN 0.486 nan 8.360 nan 0.000 0.452 179 F N 1.549 121.527 119.950 0.048 0.000 2.102 179 F HA -0.207 4.320 4.527 0.001 0.000 0.298 179 F C 2.350 178.144 175.800 -0.009 0.000 1.105 179 F CA 1.630 59.646 58.000 0.027 0.000 1.239 179 F CB -0.336 38.694 39.000 0.050 0.000 0.991 179 F HN -0.115 nan 8.300 nan 0.000 0.474 180 T N 1.383 115.989 114.554 0.087 0.000 2.720 180 T HA -0.217 4.134 4.350 0.002 0.000 0.268 180 T C 1.836 176.454 174.700 -0.138 0.000 1.037 180 T CA 1.567 63.631 62.100 -0.060 0.000 1.144 180 T CB -0.616 68.169 68.868 -0.137 0.000 0.864 180 T HN 0.233 nan 8.240 nan 0.000 0.444 181 L N 1.017 122.158 121.223 -0.137 0.000 2.017 181 L HA 0.029 4.370 4.340 0.002 0.000 0.208 181 L C 2.179 179.096 176.870 0.079 0.000 1.073 181 L CA 1.520 56.328 54.840 -0.054 0.000 0.745 181 L CB -0.913 41.159 42.059 0.023 0.000 0.894 181 L HN 0.181 nan 8.230 nan 0.000 0.432 182 L N -0.173 121.068 121.223 0.030 0.000 2.017 182 L HA -0.192 4.149 4.340 0.002 0.000 0.208 182 L C 2.759 179.582 176.870 -0.078 0.000 1.073 182 L CA 2.029 56.890 54.840 0.034 0.000 0.745 182 L CB -0.803 41.201 42.059 -0.090 0.000 0.894 182 L HN 0.381 nan 8.230 nan 0.000 0.432 183 R N -1.903 118.414 120.500 -0.305 0.000 2.091 183 R HA -0.280 4.061 4.340 0.002 0.000 0.238 183 R C 2.398 178.651 176.300 -0.078 0.000 1.136 183 R CA 2.018 57.955 56.100 -0.272 0.000 0.959 183 R CB -0.723 29.336 30.300 -0.402 0.000 0.856 183 R HN 0.485 nan 8.270 nan 0.000 0.437 184 Y N 0.476 120.644 120.300 -0.220 0.000 2.165 184 Y HA -0.250 4.300 4.550 0.001 0.000 0.286 184 Y C 1.735 177.464 175.900 -0.286 0.000 1.155 184 Y CA 1.663 59.577 58.100 -0.311 0.000 1.164 184 Y CB -0.605 37.594 38.460 -0.435 0.000 0.978 184 Y HN 0.024 nan 8.280 nan 0.000 0.513 185 F N -1.130 118.702 119.950 -0.198 0.000 2.102 185 F HA -0.217 4.311 4.527 0.001 0.000 0.298 185 F C 2.492 178.118 175.800 -0.290 0.000 1.105 185 F CA 1.705 59.540 58.000 -0.275 0.000 1.239 185 F CB -1.061 37.828 39.000 -0.186 0.000 0.991 185 F HN -0.153 nan 8.300 nan 0.000 0.474 186 V N 1.156 121.057 119.914 -0.023 0.000 2.358 186 V HA -0.251 3.870 4.120 0.002 0.000 0.246 186 V C 2.260 178.306 176.094 -0.079 0.000 1.047 186 V CA 1.875 64.135 62.300 -0.065 0.000 1.035 186 V CB -0.753 31.067 31.823 -0.006 0.000 0.658 186 V HN 0.441 nan 8.190 nan 0.000 0.452 187 I N -1.778 118.738 120.570 -0.090 0.000 2.830 187 I HA -0.020 4.151 4.170 0.002 0.000 0.263 187 I C 1.197 177.237 176.117 -0.129 0.000 1.230 187 I CA 1.496 62.749 61.300 -0.078 0.000 1.480 187 I CB -0.345 37.626 38.000 -0.049 0.000 1.095 187 I HN 0.206 nan 8.210 nan 0.000 0.455 188 N N 2.185 120.756 118.700 -0.216 0.000 2.389 188 N HA 0.369 5.110 4.740 0.002 0.000 0.260 188 N C 0.073 175.461 175.510 -0.203 0.000 1.191 188 N CA 0.025 52.927 53.050 -0.246 0.000 0.885 188 N CB 0.979 39.200 38.487 -0.442 0.000 1.162 188 N HN 0.375 nan 8.380 nan 0.000 0.512 189 A N -0.307 122.392 122.820 -0.202 0.000 2.540 189 A HA 0.423 4.744 4.320 0.002 0.000 0.239 189 A C 1.471 178.940 177.584 -0.191 0.000 1.061 189 A CA 1.022 52.858 52.037 -0.334 0.000 0.758 189 A CB -0.176 18.549 19.000 -0.458 0.000 0.991 189 A HN 0.513 nan 8.150 nan 0.000 0.502 190 G N 1.910 110.600 108.800 -0.185 0.000 2.205 190 G HA2 -0.215 3.746 3.960 0.002 0.000 0.261 190 G HA3 -0.215 3.746 3.960 0.002 0.000 0.261 190 G C 0.448 175.314 174.900 -0.055 0.000 0.980 190 G CA 0.642 45.698 45.100 -0.072 0.000 0.632 190 G HN 1.236 nan 8.290 nan 0.000 0.533 191 T N 1.377 115.885 114.554 -0.077 0.000 2.799 191 T HA 0.537 4.888 4.350 0.002 0.000 0.286 191 T C 0.503 175.174 174.700 -0.048 0.000 0.973 191 T CA -0.308 61.750 62.100 -0.071 0.000 1.035 191 T CB 2.301 71.103 68.868 -0.111 0.000 0.932 191 T HN 0.403 nan 8.240 nan 0.000 0.469 192 V N 5.472 125.372 119.914 -0.024 0.000 2.555 192 V HA 0.272 4.393 4.120 0.002 0.000 0.286 192 V C 0.076 176.168 176.094 -0.002 0.000 1.044 192 V CA -0.262 62.044 62.300 0.011 0.000 1.026 192 V CB 0.388 32.215 31.823 0.006 0.000 0.981 192 V HN 0.668 nan 8.190 nan 0.000 0.480 193 L N 5.263 126.511 121.223 0.042 0.000 2.325 193 L HA 0.474 4.815 4.340 0.002 0.000 0.281 193 L C 0.493 177.425 176.870 0.102 0.000 1.004 193 L CA -0.288 54.560 54.840 0.014 0.000 0.823 193 L CB 2.018 44.003 42.059 -0.122 0.000 1.236 193 L HN 0.779 nan 8.230 nan 0.000 0.415 194 S N 1.899 117.645 115.700 0.077 0.000 2.603 194 S HA 0.237 4.708 4.470 0.002 0.000 0.268 194 S C 0.905 175.589 174.600 0.139 0.000 1.317 194 S CA -0.561 57.685 58.200 0.076 0.000 1.012 194 S CB 1.430 64.660 63.200 0.050 0.000 0.926 194 S HN 0.651 nan 8.310 nan 0.000 0.539 195 K N 1.222 121.699 120.400 0.128 0.000 2.063 195 K HA -0.035 4.286 4.320 0.002 0.000 0.208 195 K C -0.916 175.777 176.600 0.155 0.000 1.048 195 K CA 1.622 58.021 56.287 0.187 0.000 0.928 195 K CB -1.305 31.286 32.500 0.151 0.000 0.713 195 K HN 0.505 nan 8.250 nan 0.000 0.442 196 P HA -0.187 nan 4.420 nan 0.000 0.217 196 P C 0.927 178.307 177.300 0.133 0.000 1.150 196 P CA 1.206 64.376 63.100 0.118 0.000 0.832 196 P CB 0.113 31.868 31.700 0.092 0.000 0.787 197 K N -0.140 120.338 120.400 0.130 0.000 2.026 197 K HA -0.120 4.201 4.320 0.002 0.000 0.208 197 K C 1.988 178.696 176.600 0.179 0.000 1.048 197 K CA 1.347 57.723 56.287 0.148 0.000 0.929 197 K CB -0.567 32.017 32.500 0.141 0.000 0.713 197 K HN 0.032 nan 8.250 nan 0.000 0.439 198 I N 0.860 121.556 120.570 0.209 0.000 2.252 198 I HA -0.258 3.913 4.170 0.002 0.000 0.245 198 I C 2.276 178.510 176.117 0.196 0.000 1.102 198 I CA 0.510 61.925 61.300 0.192 0.000 1.385 198 I CB -0.206 37.925 38.000 0.219 0.000 1.064 198 I HN 0.223 nan 8.210 nan 0.000 0.414 199 L N 1.084 122.453 121.223 0.244 0.000 2.012 199 L HA -0.273 4.068 4.340 0.002 0.000 0.210 199 L C 1.995 179.015 176.870 0.249 0.000 1.073 199 L CA 2.208 57.224 54.840 0.293 0.000 0.748 199 L CB -0.646 41.504 42.059 0.151 0.000 0.891 199 L HN 0.196 nan 8.230 nan 0.000 0.431 200 D N -2.306 118.198 120.400 0.174 0.000 2.234 200 D HA -0.202 4.439 4.640 0.002 0.000 0.205 200 D C 2.066 178.386 176.300 0.034 0.000 0.962 200 D CA 1.036 55.124 54.000 0.146 0.000 0.855 200 D CB 0.079 40.975 40.800 0.161 0.000 0.951 200 D HN 0.620 nan 8.370 nan 0.000 0.500 201 H N -0.951 118.032 119.070 -0.145 0.000 2.307 201 H HA 0.016 4.572 4.556 0.001 0.000 0.303 201 H C 1.880 176.953 175.328 -0.424 0.000 1.073 201 H CA 2.002 57.825 56.048 -0.374 0.000 1.338 201 H CB -0.087 29.154 29.762 -0.869 0.000 1.389 201 H HN 0.005 nan 8.280 nan 0.000 0.503 202 V N -0.355 119.321 119.914 -0.396 0.000 2.446 202 V HA -0.089 4.032 4.120 0.002 0.000 0.244 202 V C 1.424 177.055 176.094 -0.770 0.000 1.039 202 V CA 1.147 63.016 62.300 -0.719 0.000 1.045 202 V CB -0.191 30.988 31.823 -1.074 0.000 0.681 202 V HN 0.471 nan 8.190 nan 0.000 0.459 203 W N 0.780 121.890 121.300 -0.316 0.000 4.106 203 W HA 0.468 5.128 4.660 0.000 0.000 0.644 203 W C 0.505 176.925 176.519 -0.165 0.000 3.168 203 W CA -0.330 56.815 57.345 -0.333 0.000 1.091 203 W CB 0.084 29.157 29.460 -0.646 0.000 2.461 203 W HN 0.077 nan 8.180 nan 0.000 0.457 204 R N -0.377 120.250 120.500 0.213 0.000 2.716 204 R HA 0.215 4.556 4.340 0.002 0.000 0.271 204 R C 0.503 176.910 176.300 0.177 0.000 1.028 204 R CA -0.508 55.701 56.100 0.181 0.000 0.883 204 R CB 0.642 31.027 30.300 0.143 0.000 1.250 204 R HN 0.349 nan 8.270 nan 0.000 0.465 205 Y N 0.212 120.572 120.300 0.101 0.000 2.315 205 Y HA -0.087 4.464 4.550 0.002 0.000 0.288 205 Y C 0.695 176.653 175.900 0.098 0.000 1.154 205 Y CA 1.538 59.691 58.100 0.089 0.000 1.229 205 Y CB -0.399 38.097 38.460 0.061 0.000 0.980 205 Y HN 0.727 nan 8.280 nan 0.000 0.540 206 D N -1.265 118.665 120.400 -0.783 0.000 2.460 206 D HA -0.049 4.592 4.640 0.002 0.000 0.229 206 D C 1.278 177.465 176.300 -0.188 0.000 1.170 206 D CA -0.553 53.091 54.000 -0.593 0.000 0.827 206 D CB -1.108 39.173 40.800 -0.866 0.000 0.973 206 D HN 0.321 nan 8.370 nan 0.000 0.496 207 F N 2.488 122.315 119.950 -0.206 0.000 2.065 207 F HA 0.062 4.589 4.527 0.001 0.000 0.298 207 F C 1.738 177.450 175.800 -0.146 0.000 1.112 207 F CA 2.054 59.961 58.000 -0.156 0.000 1.212 207 F CB -0.468 38.415 39.000 -0.195 0.000 0.975 207 F HN 0.317 nan 8.300 nan 0.000 0.476 212 N N 1.098 119.787 118.700 -0.019 0.000 2.244 212 N HA -0.106 4.635 4.740 0.002 0.000 0.183 212 N C 1.617 177.096 175.510 -0.052 0.000 1.016 212 N CA 1.579 54.618 53.050 -0.018 0.000 0.866 212 N CB 0.427 38.909 38.487 -0.008 0.000 0.980 212 N HN 0.537 nan 8.380 nan 0.000 0.430 213 V N 1.130 120.974 119.914 -0.117 0.000 2.490 213 V HA -0.151 3.970 4.120 0.002 0.000 0.250 213 V C 2.438 178.396 176.094 -0.227 0.000 1.061 213 V CA 0.942 63.113 62.300 -0.216 0.000 1.064 213 V CB -0.258 31.238 31.823 -0.545 0.000 0.670 213 V HN 0.154 nan 8.190 nan 0.000 0.461 214 V N -0.035 119.746 119.914 -0.220 0.000 2.270 214 V HA -0.253 3.868 4.120 0.002 0.000 0.245 214 V C 2.388 178.534 176.094 0.087 0.000 1.043 214 V CA 2.433 64.753 62.300 0.034 0.000 1.014 214 V CB -0.734 31.176 31.823 0.144 0.000 0.645 214 V HN 0.617 nan 8.190 nan 0.000 0.447 215 E N 0.201 120.444 120.200 0.073 0.000 2.085 215 E HA -0.202 4.149 4.350 0.002 0.000 0.194 215 E C 2.425 178.962 176.600 -0.105 0.000 0.994 215 E CA 1.722 58.158 56.400 0.060 0.000 0.801 215 E CB -0.255 29.485 29.700 0.066 0.000 0.743 215 E HN 0.500 nan 8.360 nan 0.000 0.453 216 S N -0.050 115.538 115.700 -0.188 0.000 2.359 216 S HA -0.176 4.295 4.470 0.002 0.000 0.224 216 S C 1.774 175.817 174.600 -0.929 0.000 1.035 216 S CA 1.204 59.072 58.200 -0.553 0.000 1.018 216 S CB -0.336 62.606 63.200 -0.430 0.000 0.876 216 S HN 0.304 nan 8.310 nan 0.000 0.448 217 Y N 1.032 121.099 120.300 -0.388 0.000 2.314 217 Y HA -0.025 4.526 4.550 0.002 0.000 0.293 217 Y C 2.383 178.237 175.900 -0.076 0.000 1.129 217 Y CA 0.387 58.416 58.100 -0.119 0.000 1.201 217 Y CB -0.428 38.211 38.460 0.299 0.000 0.999 217 Y HN 0.031 nan 8.280 nan 0.000 0.541 218 V N -1.158 118.754 119.914 -0.004 0.000 2.332 218 V HA -0.326 3.795 4.120 0.002 0.000 0.248 218 V C 2.498 178.510 176.094 -0.137 0.000 1.055 218 V CA 2.123 64.349 62.300 -0.124 0.000 1.038 218 V CB -0.893 30.688 31.823 -0.405 0.000 0.651 218 V HN 0.428 nan 8.190 nan 0.000 0.450 219 S N -1.019 114.564 115.700 -0.194 0.000 2.356 219 S HA -0.212 4.259 4.470 0.002 0.000 0.223 219 S C 2.025 176.611 174.600 -0.023 0.000 1.032 219 S CA 1.826 59.942 58.200 -0.141 0.000 1.005 219 S CB -0.368 62.711 63.200 -0.201 0.000 0.867 219 S HN 0.591 nan 8.310 nan 0.000 0.449 220 Y N 1.139 121.412 120.300 -0.045 0.000 2.145 220 Y HA 0.017 4.570 4.550 0.004 0.000 0.286 220 Y C 2.305 178.199 175.900 -0.009 0.000 1.145 220 Y CA 0.521 58.589 58.100 -0.054 0.000 1.148 220 Y CB -1.357 37.024 38.460 -0.131 0.000 0.981 220 Y HN 0.285 nan 8.280 nan 0.000 0.507 221 L N 0.460 121.781 121.223 0.164 0.000 2.046 221 L HA -0.148 4.193 4.340 0.002 0.000 0.208 221 L C 2.343 179.228 176.870 0.025 0.000 1.077 221 L CA 1.606 56.508 54.840 0.103 0.000 0.747 221 L CB -0.563 41.556 42.059 0.100 0.000 0.896 221 L HN 0.032 nan 8.230 nan 0.000 0.432 222 R N -0.911 119.577 120.500 -0.020 0.000 2.105 222 R HA -0.122 4.219 4.340 0.002 0.000 0.239 222 R C 2.316 178.609 176.300 -0.011 0.000 1.135 222 R CA 1.541 57.611 56.100 -0.049 0.000 0.967 222 R CB -0.313 29.943 30.300 -0.074 0.000 0.861 222 R HN 0.391 nan 8.270 nan 0.000 0.442 223 R N 0.365 120.879 120.500 0.023 0.000 2.148 223 R HA -0.044 4.297 4.340 0.002 0.000 0.227 223 R C 2.002 178.318 176.300 0.026 0.000 1.103 223 R CA 0.879 56.996 56.100 0.029 0.000 0.983 223 R CB 0.031 30.363 30.300 0.053 0.000 0.874 223 R HN 0.146 nan 8.270 nan 0.000 0.451 224 K N -0.018 120.403 120.400 0.035 0.000 2.098 224 K HA -0.019 4.302 4.320 0.002 0.000 0.203 224 K C 1.734 178.348 176.600 0.024 0.000 1.051 224 K CA 0.886 57.191 56.287 0.031 0.000 0.957 224 K CB 0.131 32.658 32.500 0.045 0.000 0.738 224 K HN 0.091 nan 8.250 nan 0.000 0.447 225 I N 0.315 120.896 120.570 0.017 0.000 4.312 225 I HA 0.008 4.179 4.170 0.002 0.000 0.324 225 I C -0.299 175.819 176.117 0.002 0.000 1.298 225 I CA 0.330 61.640 61.300 0.016 0.000 1.231 225 I CB 0.791 38.798 38.000 0.013 0.000 1.152 225 I HN -0.143 nan 8.210 nan 0.000 0.421 226 D N -0.304 120.085 120.400 -0.019 0.000 2.863 226 D HA 0.226 4.867 4.640 0.002 0.000 0.323 226 D C 0.869 177.153 176.300 -0.027 0.000 1.286 226 D CA 0.286 54.263 54.000 -0.039 0.000 0.921 226 D CB 0.263 41.009 40.800 -0.091 0.000 1.024 226 D HN 0.256 nan 8.370 nan 0.000 0.505 227 T N -2.876 111.675 114.554 -0.006 0.000 3.054 227 T HA 0.329 4.680 4.350 0.002 0.000 0.255 227 T C 1.166 175.869 174.700 0.005 0.000 1.035 227 T CA -0.379 61.722 62.100 0.001 0.000 0.941 227 T CB 0.570 69.445 68.868 0.010 0.000 1.026 227 T HN 0.123 nan 8.240 nan 0.000 0.533 228 G N 0.831 109.635 108.800 0.007 0.000 2.634 228 G HA2 0.288 4.249 3.960 0.002 0.000 0.255 228 G HA3 0.288 4.249 3.960 0.002 0.000 0.255 228 G C 0.522 175.428 174.900 0.009 0.000 1.205 228 G CA -0.536 44.571 45.100 0.012 0.000 0.884 228 G HN 0.325 nan 8.290 nan 0.000 0.549 229 E N -0.270 119.938 120.200 0.012 0.000 2.160 229 E HA -0.099 4.252 4.350 0.002 0.000 0.195 229 E C 0.446 177.057 176.600 0.018 0.000 0.991 229 E CA 0.953 57.360 56.400 0.013 0.000 0.810 229 E CB 0.052 29.760 29.700 0.013 0.000 0.742 229 E HN 0.316 nan 8.360 nan 0.000 0.466 230 K N 1.310 121.724 120.400 0.023 0.000 2.265 230 K HA 0.328 4.649 4.320 0.002 0.000 0.267 230 K C -0.476 176.146 176.600 0.037 0.000 0.994 230 K CA -0.334 55.977 56.287 0.041 0.000 0.860 230 K CB 1.700 34.228 32.500 0.047 0.000 1.099 230 K HN -0.083 nan 8.250 nan 0.000 0.448 231 R N 2.393 122.908 120.500 0.025 0.000 2.490 231 R HA 0.236 4.576 4.340 0.002 0.000 0.278 231 R C 0.945 177.228 176.300 -0.029 0.000 1.069 231 R CA -0.163 55.896 56.100 -0.069 0.000 1.080 231 R CB 0.663 30.848 30.300 -0.193 0.000 1.030 231 R HN 0.536 nan 8.270 nan 0.000 0.491 232 L N 1.847 123.030 121.223 -0.067 0.000 2.642 232 L HA 0.241 4.582 4.340 0.002 0.000 0.233 232 L C 0.445 177.277 176.870 -0.062 0.000 1.077 232 L CA 0.139 55.027 54.840 0.081 0.000 0.879 232 L CB 0.345 42.504 42.059 0.168 0.000 1.151 232 L HN 0.385 nan 8.230 nan 0.000 0.495 233 L N 1.704 122.740 121.223 -0.311 0.000 2.264 233 L HA 0.362 4.703 4.340 0.002 0.000 0.287 233 L C -0.781 175.881 176.870 -0.346 0.000 1.039 233 L CA -0.216 54.414 54.840 -0.350 0.000 0.829 233 L CB 0.468 42.271 42.059 -0.427 0.000 1.211 233 L HN 0.169 nan 8.230 nan 0.000 0.427 234 H N 2.315 121.359 119.070 -0.043 0.000 2.492 234 H HA 0.310 4.868 4.556 0.002 0.000 0.345 234 H C -0.478 174.926 175.328 0.126 0.000 1.136 234 H CA -0.646 55.423 56.048 0.035 0.000 1.202 234 H CB 2.090 31.862 29.762 0.016 0.000 1.524 234 H HN 0.374 nan 8.280 nan 0.000 0.506 235 T N 4.223 118.902 114.554 0.209 0.000 2.806 235 T HA 0.305 4.656 4.350 0.002 0.000 0.290 235 T C 0.605 175.318 174.700 0.022 0.000 0.966 235 T CA -0.592 61.567 62.100 0.099 0.000 1.060 235 T CB 0.274 69.188 68.868 0.077 0.000 0.927 235 T HN 0.247 nan 8.240 nan 0.000 0.485 236 L N 4.294 125.473 121.223 -0.073 0.000 2.301 236 L HA 0.461 4.801 4.340 0.002 0.000 0.278 236 L C 0.128 176.939 176.870 -0.099 0.000 1.022 236 L CA -1.129 53.677 54.840 -0.057 0.000 0.854 236 L CB 0.746 42.784 42.059 -0.035 0.000 1.226 236 L HN 0.390 nan 8.230 nan 0.000 0.429 237 R N 1.988 122.448 120.500 -0.068 0.000 2.537 237 R HA 0.259 4.600 4.340 0.002 0.000 0.281 237 R C 1.350 177.611 176.300 -0.063 0.000 0.988 237 R CA 0.883 56.941 56.100 -0.069 0.000 1.077 237 R CB -0.167 30.112 30.300 -0.036 0.000 0.932 237 R HN 0.851 nan 8.270 nan 0.000 0.409 238 G N 0.595 109.353 108.800 -0.070 0.000 2.220 238 G HA2 -0.315 3.646 3.960 0.002 0.000 0.269 238 G HA3 -0.315 3.646 3.960 0.002 0.000 0.269 238 G C 0.553 175.422 174.900 -0.053 0.000 0.977 238 G CA 0.495 45.564 45.100 -0.051 0.000 0.634 238 G HN 0.435 nan 8.290 nan 0.000 0.539 239 V N -0.926 118.943 119.914 -0.075 0.000 3.090 239 V HA 0.669 4.790 4.120 0.002 0.000 0.237 239 V C 1.672 177.717 176.094 -0.082 0.000 1.209 239 V CA 1.844 64.108 62.300 -0.060 0.000 1.209 239 V CB 0.357 32.154 31.823 -0.044 0.000 0.971 239 V HN 1.934 nan 8.190 nan 0.000 0.477 240 G N -0.874 107.819 108.800 -0.178 0.000 2.292 240 G HA2 0.103 4.064 3.960 0.002 0.000 0.194 240 G HA3 0.103 4.064 3.960 0.002 0.000 0.194 240 G C -1.848 172.820 174.900 -0.387 0.000 1.329 240 G CA -0.450 44.504 45.100 -0.242 0.000 1.100 240 G HN 0.037 nan 8.290 nan 0.000 0.470 241 Y N -1.517 118.873 120.300 0.150 0.000 2.553 241 Y HA 0.766 5.317 4.550 0.003 0.000 0.347 241 Y C -0.094 175.931 175.900 0.210 0.000 1.019 241 Y CA -0.748 57.469 58.100 0.194 0.000 1.032 241 Y CB 2.502 41.172 38.460 0.349 0.000 1.284 241 Y HN 0.769 nan 8.280 nan 0.000 0.466 242 V N 3.566 123.656 119.914 0.294 0.000 2.808 242 V HA 0.540 4.661 4.120 0.002 0.000 0.308 242 V C -1.823 174.301 176.094 0.051 0.000 1.099 242 V CA -0.862 61.541 62.300 0.170 0.000 0.920 242 V CB 2.067 33.938 31.823 0.080 0.000 1.014 242 V HN 0.657 nan 8.190 nan 0.000 0.425 243 L N 7.987 129.179 121.223 -0.052 0.000 2.260 243 L HA 0.796 5.137 4.340 0.002 0.000 0.289 243 L C -0.013 176.689 176.870 -0.279 0.000 1.057 243 L CA 0.543 55.237 54.840 -0.243 0.000 0.811 243 L CB 0.405 42.222 42.059 -0.403 0.000 1.184 243 L HN 0.874 nan 8.230 nan 0.000 0.429 244 R N 2.605 123.100 120.500 -0.008 0.000 2.712 244 R HA 0.530 4.871 4.340 0.002 0.000 0.272 244 R C -1.371 175.143 176.300 0.357 0.000 1.032 244 R CA -0.927 55.270 56.100 0.163 0.000 0.874 244 R CB 1.042 31.366 30.300 0.040 0.000 1.256 244 R HN 0.447 nan 8.270 nan 0.000 0.468 245 E N 1.661 122.069 120.200 0.348 0.000 2.249 245 E HA 0.305 4.656 4.350 0.002 0.000 0.280 245 E C -2.007 174.654 176.600 0.101 0.000 1.016 245 E CA -1.867 54.655 56.400 0.205 0.000 0.830 245 E CB 1.139 30.891 29.700 0.086 0.000 1.081 245 E HN 0.404 nan 8.360 nan 0.000 0.395 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.120 63.100 0.033 0.000 0.800 246 P CB 0.000 31.758 31.700 0.097 0.000 0.726