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 3gch_1_C DATA FIRST_RESID 151 DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE CKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 151 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.700 174.700 -0.000 0.000 1.109 151 T CA 0.000 62.100 62.100 0.001 0.000 1.349 151 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 152 P HA 0.518 nan 4.420 nan 0.000 0.274 152 P C -0.117 177.181 177.300 -0.003 0.000 1.237 152 P CA -0.275 62.824 63.100 -0.002 0.000 0.793 152 P CB 0.755 32.453 31.700 -0.003 0.000 0.977 153 D N -0.410 119.988 120.400 -0.004 0.000 2.137 153 D HA -0.025 4.615 4.640 -0.000 0.000 0.202 153 D C 0.901 177.197 176.300 -0.006 0.000 0.970 153 D CA 1.044 55.041 54.000 -0.004 0.000 0.837 153 D CB 0.230 41.028 40.800 -0.004 0.000 0.981 153 D HN 0.486 nan 8.370 nan 0.000 0.475 154 R N 0.408 120.904 120.500 -0.007 0.000 2.664 154 R HA 0.428 4.768 4.340 -0.000 0.000 0.286 154 R C -0.391 175.901 176.300 -0.013 0.000 0.967 154 R CA -1.016 55.077 56.100 -0.011 0.000 0.933 154 R CB 1.311 31.605 30.300 -0.010 0.000 1.146 154 R HN -0.122 nan 8.270 nan 0.000 0.468 155 L N 2.568 123.780 121.223 -0.018 0.000 2.601 155 L HA -0.041 4.299 4.340 -0.000 0.000 0.277 155 L C -0.167 176.688 176.870 -0.026 0.000 1.219 155 L CA 1.109 55.935 54.840 -0.023 0.000 0.915 155 L CB 0.315 42.355 42.059 -0.031 0.000 1.160 155 L HN 0.578 nan 8.230 nan 0.000 0.494 156 Q N 4.878 124.664 119.800 -0.024 0.000 2.204 156 Q HA 0.522 4.862 4.340 -0.000 0.000 0.254 156 Q C -1.016 174.964 176.000 -0.033 0.000 0.981 156 Q CA -0.685 55.104 55.803 -0.023 0.000 0.897 156 Q CB 1.962 30.693 28.738 -0.012 0.000 1.273 156 Q HN 0.725 nan 8.270 nan 0.000 0.464 157 Q N -1.153 118.628 119.800 -0.033 0.000 2.377 157 Q HA 0.857 5.197 4.340 -0.000 0.000 0.279 157 Q C -1.868 174.116 176.000 -0.026 0.000 1.049 157 Q CA -1.121 54.655 55.803 -0.046 0.000 0.825 157 Q CB 2.189 30.884 28.738 -0.071 0.000 1.401 157 Q HN 0.594 nan 8.270 nan 0.000 0.404 158 A N 1.155 123.963 122.820 -0.022 0.000 2.520 158 A HA 0.730 5.050 4.320 -0.000 0.000 0.298 158 A C -0.958 176.624 177.584 -0.003 0.000 1.051 158 A CA -0.704 51.331 52.037 -0.004 0.000 0.690 158 A CB 1.995 21.001 19.000 0.009 0.000 1.281 158 A HN 0.727 nan 8.150 nan 0.000 0.402 159 S N 0.994 116.700 115.700 0.010 0.000 2.616 159 S HA 0.828 5.298 4.470 -0.000 0.000 0.277 159 S C -0.201 174.406 174.600 0.013 0.000 1.234 159 S CA -0.442 57.771 58.200 0.021 0.000 1.028 159 S CB 1.053 64.274 63.200 0.036 0.000 0.988 159 S HN 1.711 nan 8.310 nan 0.000 0.522 160 L N -1.550 119.677 121.223 0.006 0.000 2.653 160 L HA 0.749 5.089 4.340 -0.000 0.000 0.257 160 L C -3.243 173.620 176.870 -0.012 0.000 0.969 160 L CA -1.885 52.955 54.840 -0.001 0.000 0.869 160 L CB 1.752 43.810 42.059 -0.000 0.000 1.439 160 L HN 0.405 nan 8.230 nan 0.000 0.414 161 P HA 0.458 nan 4.420 nan 0.000 0.294 161 P C -0.836 176.449 177.300 -0.025 0.000 1.294 161 P CA -0.435 62.657 63.100 -0.013 0.000 0.827 161 P CB 1.752 33.451 31.700 -0.002 0.000 0.992 162 L N 2.519 123.722 121.223 -0.034 0.000 2.452 162 L HA 0.249 4.589 4.340 -0.000 0.000 0.267 162 L C 0.385 177.248 176.870 -0.013 0.000 1.188 162 L CA -0.489 54.328 54.840 -0.040 0.000 0.821 162 L CB 0.010 42.043 42.059 -0.042 0.000 1.102 162 L HN 0.254 nan 8.230 nan 0.000 0.470 163 L N 0.130 121.352 121.223 -0.001 0.000 2.256 163 L HA 0.546 4.886 4.340 -0.000 0.000 0.261 163 L C 0.224 177.110 176.870 0.027 0.000 1.022 163 L CA -0.625 54.227 54.840 0.019 0.000 0.828 163 L CB 1.212 43.290 42.059 0.031 0.000 1.374 163 L HN 0.603 nan 8.230 nan 0.000 0.436 164 S N -1.483 114.240 115.700 0.038 0.000 2.600 164 S HA 0.247 4.717 4.470 -0.000 0.000 0.265 164 S C 0.570 175.205 174.600 0.058 0.000 1.325 164 S CA -0.354 57.870 58.200 0.041 0.000 1.002 164 S CB 0.244 63.468 63.200 0.040 0.000 0.921 164 S HN 0.627 nan 8.310 nan 0.000 0.554 165 N N 0.282 119.017 118.700 0.058 0.000 2.244 165 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 165 N C 1.510 177.077 175.510 0.096 0.000 1.016 165 N CA 1.206 54.304 53.050 0.079 0.000 0.866 165 N CB -0.288 38.244 38.487 0.074 0.000 0.980 165 N HN 0.622 nan 8.380 nan 0.000 0.430 166 T N 1.034 115.633 114.554 0.075 0.000 2.652 166 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 166 T C 1.656 176.403 174.700 0.077 0.000 1.039 166 T CA 1.297 63.439 62.100 0.069 0.000 1.153 166 T CB -0.395 68.502 68.868 0.049 0.000 0.863 166 T HN 0.245 nan 8.240 nan 0.000 0.428 167 N N 0.174 118.923 118.700 0.082 0.000 2.381 167 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 167 N C 1.905 177.530 175.510 0.192 0.000 1.025 167 N CA 0.713 53.824 53.050 0.101 0.000 0.888 167 N CB -0.763 37.779 38.487 0.092 0.000 0.965 167 N HN 0.418 nan 8.380 nan 0.000 0.438 168 c N 0.263 118.975 118.600 0.186 0.000 2.475 168 c HA 0.194 4.764 4.570 -0.000 0.000 0.279 168 c C 2.263 176.517 174.090 0.273 0.000 1.322 168 c CA 0.393 56.874 56.329 0.253 0.000 1.734 168 c CB -0.801 41.817 42.510 0.180 0.000 2.005 168 c HN 0.402 nan 8.230 nan 0.000 0.495 169 K N 0.534 121.049 120.400 0.192 0.000 2.281 169 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 169 K C 1.971 178.632 176.600 0.100 0.000 1.046 169 K CA 1.276 57.663 56.287 0.167 0.000 0.938 169 K CB -0.076 32.494 32.500 0.117 0.000 0.737 169 K HN 0.481 nan 8.250 nan 0.000 0.458 170 K N -0.663 119.771 120.400 0.055 0.000 2.211 170 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 170 K C 1.307 177.763 176.600 -0.240 0.000 1.047 170 K CA 1.483 57.710 56.287 -0.100 0.000 0.935 170 K CB 0.024 32.427 32.500 -0.163 0.000 0.728 170 K HN 0.205 nan 8.250 nan 0.000 0.452 171 Y N -2.446 117.756 120.300 -0.163 0.000 2.265 171 Y HA -0.005 4.545 4.550 -0.000 0.000 0.290 171 Y C 1.520 177.190 175.900 -0.384 0.000 1.137 171 Y CA 0.581 58.445 58.100 -0.394 0.000 1.147 171 Y CB -0.125 37.932 38.460 -0.671 0.000 1.104 171 Y HN 0.040 nan 8.280 nan 0.000 0.514 172 W N 0.360 121.829 121.300 0.281 0.000 3.197 172 W HA 0.351 5.011 4.660 0.000 0.000 0.274 172 W C 1.468 178.107 176.519 0.200 0.000 1.297 172 W CA 0.531 58.030 57.345 0.257 0.000 1.662 172 W CB 0.008 29.642 29.460 0.290 0.000 1.106 172 W HN 0.325 nan 8.180 nan 0.000 0.663 173 G N 1.273 110.259 108.800 0.310 0.000 2.574 173 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.286 173 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.286 173 G C 0.809 175.834 174.900 0.208 0.000 1.212 173 G CA 1.261 46.486 45.100 0.208 0.000 0.979 173 G HN 0.284 nan 8.290 nan 0.000 0.557 174 T N -0.981 113.669 114.554 0.161 0.000 3.272 174 T HA 0.372 4.722 4.350 -0.000 0.000 0.250 174 T C 1.588 176.372 174.700 0.139 0.000 1.082 174 T CA 1.284 63.459 62.100 0.126 0.000 0.968 174 T CB 0.110 69.027 68.868 0.082 0.000 1.015 174 T HN 0.684 nan 8.240 nan 0.000 0.563 175 K N 0.496 121.026 120.400 0.217 0.000 2.186 175 K HA 0.169 4.489 4.320 -0.000 0.000 0.202 175 K C 0.367 177.154 176.600 0.313 0.000 1.052 175 K CA 0.086 56.504 56.287 0.219 0.000 0.965 175 K CB 0.019 32.664 32.500 0.241 0.000 0.746 175 K HN 0.328 nan 8.250 nan 0.000 0.457 176 I N 3.196 123.967 120.570 0.335 0.000 2.662 176 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 176 I C 0.431 176.650 176.117 0.171 0.000 1.161 176 I CA 0.491 61.946 61.300 0.258 0.000 1.415 176 I CB -0.290 37.846 38.000 0.227 0.000 1.385 176 I HN 0.003 nan 8.210 nan 0.000 0.552 177 K N 5.168 125.655 120.400 0.145 0.000 2.313 177 K HA 0.364 4.684 4.320 -0.000 0.000 0.235 177 K C 0.574 177.218 176.600 0.074 0.000 1.035 177 K CA -0.729 55.616 56.287 0.096 0.000 0.868 177 K CB 0.771 33.319 32.500 0.081 0.000 1.232 177 K HN 0.246 nan 8.250 nan 0.000 0.459 178 D N 0.377 120.809 120.400 0.053 0.000 2.183 178 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 178 D C 1.001 177.326 176.300 0.040 0.000 0.969 178 D CA 0.917 54.944 54.000 0.045 0.000 0.842 178 D CB -0.109 40.713 40.800 0.037 0.000 0.957 178 D HN 0.543 nan 8.370 nan 0.000 0.484 179 A N 0.098 122.940 122.820 0.036 0.000 2.265 179 A HA 0.193 4.513 4.320 -0.000 0.000 0.213 179 A C 0.530 178.138 177.584 0.040 0.000 1.255 179 A CA 0.105 52.160 52.037 0.031 0.000 0.862 179 A CB -0.729 18.279 19.000 0.013 0.000 0.852 179 A HN 0.136 nan 8.150 nan 0.000 0.484 180 M N -0.592 119.037 119.600 0.047 0.000 2.464 180 M HA 0.602 5.082 4.480 -0.000 0.000 0.308 180 M C -0.815 175.503 176.300 0.029 0.000 1.127 180 M CA -0.294 55.028 55.300 0.037 0.000 0.913 180 M CB 2.500 35.130 32.600 0.050 0.000 1.689 180 M HN 0.132 nan 8.290 nan 0.000 0.445 181 I N 1.853 122.439 120.570 0.025 0.000 2.500 181 I HA 0.469 4.639 4.170 -0.000 0.000 0.286 181 I C -1.151 175.005 176.117 0.065 0.000 1.063 181 I CA -0.461 60.861 61.300 0.037 0.000 1.062 181 I CB 0.880 38.898 38.000 0.030 0.000 1.223 181 I HN 0.828 nan 8.210 nan 0.000 0.435 182 c N 5.932 124.560 118.600 0.046 0.000 2.443 182 c HA 0.962 5.532 4.570 -0.000 0.000 0.369 182 c C 0.507 174.631 174.090 0.056 0.000 1.241 182 c CA -0.205 56.163 56.329 0.066 0.000 2.413 182 c CB 0.556 43.091 42.510 0.041 0.000 2.451 182 c HN 0.860 nan 8.230 nan 0.000 0.595 183 A N 0.877 123.756 122.820 0.098 0.000 2.605 183 A HA 0.835 5.155 4.320 -0.000 0.000 0.294 183 A C -0.032 177.596 177.584 0.074 0.000 1.062 183 A CA 0.468 52.520 52.037 0.025 0.000 0.682 183 A CB 0.634 19.552 19.000 -0.137 0.000 1.278 183 A HN 2.555 nan 8.150 nan 0.000 0.410 184 G N 0.411 109.220 108.800 0.015 0.000 2.662 184 G HA2 0.457 4.417 3.960 -0.000 0.000 0.236 184 G HA3 0.457 4.417 3.960 -0.000 0.000 0.236 184 G C 0.951 175.830 174.900 -0.034 0.000 1.212 184 G CA 1.799 46.901 45.100 0.003 0.000 0.968 184 G HN 2.781 nan 8.290 nan 0.000 0.576 185 A N -1.711 121.083 122.820 -0.044 0.000 2.791 185 A HA 0.157 4.477 4.320 -0.000 0.000 0.292 185 A C 1.582 179.163 177.584 -0.004 0.000 1.487 185 A CA 2.467 54.471 52.037 -0.054 0.000 0.760 185 A CB -2.024 16.888 19.000 -0.147 0.000 1.031 185 A HN 2.600 nan 8.150 nan 0.000 0.503 186 S N -2.467 113.235 115.700 0.004 0.000 2.578 186 S HA 0.499 4.969 4.470 -0.000 0.000 0.228 186 S C 1.844 176.454 174.600 0.016 0.000 1.022 186 S CA 1.035 59.243 58.200 0.012 0.000 0.967 186 S CB 0.710 63.916 63.200 0.010 0.000 0.914 186 S HN 2.492 nan 8.310 nan 0.000 0.515 187 G N 0.977 109.787 108.800 0.017 0.000 2.179 187 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 187 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 187 G C 0.007 174.918 174.900 0.019 0.000 0.990 187 G CA -0.030 45.081 45.100 0.018 0.000 0.646 187 G HN 1.527 nan 8.290 nan 0.000 0.517 188 V N -2.721 117.205 119.914 0.020 0.000 2.960 188 V HA 0.971 5.091 4.120 -0.000 0.000 0.315 188 V C -0.183 175.929 176.094 0.030 0.000 1.087 188 V CA -0.304 62.010 62.300 0.024 0.000 0.982 188 V CB 2.125 33.962 31.823 0.023 0.000 1.039 188 V HN 1.078 nan 8.190 nan 0.000 0.437 189 S N 1.477 117.197 115.700 0.033 0.000 2.603 189 S HA 0.607 5.077 4.470 -0.000 0.000 0.274 189 S C -0.304 174.316 174.600 0.033 0.000 1.168 189 S CA -0.363 57.859 58.200 0.036 0.000 0.963 189 S CB 1.863 65.083 63.200 0.033 0.000 1.078 189 S HN 1.138 nan 8.310 nan 0.000 0.477 190 S N 1.856 117.577 115.700 0.034 0.000 2.596 190 S HA 0.620 5.090 4.470 -0.000 0.000 0.260 190 S C -0.018 174.575 174.600 -0.012 0.000 1.336 190 S CA -0.284 57.924 58.200 0.013 0.000 0.993 190 S CB 0.925 64.117 63.200 -0.014 0.000 0.923 190 S HN 0.885 nan 8.310 nan 0.000 0.567 191 c N 0.684 119.274 118.600 -0.016 0.000 3.253 191 c HA 0.460 5.030 4.570 -0.000 0.000 0.362 191 c C -1.379 172.705 174.090 -0.010 0.000 1.487 191 c CA -0.866 55.458 56.329 -0.008 0.000 1.179 191 c CB 0.184 42.698 42.510 0.006 0.000 1.660 191 c HN 0.832 nan 8.230 nan 0.000 0.438 192 M N 2.311 121.910 119.600 -0.003 0.000 2.255 192 M HA 0.361 4.841 4.480 -0.000 0.000 0.356 192 M C 1.384 177.683 176.300 -0.003 0.000 1.338 192 M CA 2.200 57.498 55.300 -0.003 0.000 0.962 192 M CB -0.405 32.196 32.600 0.001 0.000 1.877 192 M HN 1.292 nan 8.290 nan 0.000 0.463 193 G N 1.571 110.368 108.800 -0.005 0.000 2.268 193 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.240 193 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.240 193 G C 0.907 175.806 174.900 -0.002 0.000 1.010 193 G CA 0.224 45.322 45.100 -0.003 0.000 0.618 193 G HN 0.652 nan 8.290 nan 0.000 0.516 194 D N 1.139 121.536 120.400 -0.005 0.000 2.219 194 D HA 0.079 4.719 4.640 -0.000 0.000 0.205 194 D C 1.659 177.959 176.300 -0.000 0.000 0.970 194 D CA 1.108 55.108 54.000 -0.001 0.000 0.851 194 D CB -0.127 40.672 40.800 -0.002 0.000 0.943 194 D HN 0.436 nan 8.370 nan 0.000 0.488 195 S N -1.247 114.447 115.700 -0.010 0.000 2.566 195 S HA 0.321 4.791 4.470 -0.000 0.000 0.280 195 S C 1.542 176.148 174.600 0.010 0.000 1.343 195 S CA 0.624 58.820 58.200 -0.007 0.000 1.036 195 S CB 1.255 64.448 63.200 -0.012 0.000 0.866 195 S HN 0.455 nan 8.310 nan 0.000 0.526 196 G N 1.294 110.106 108.800 0.020 0.000 2.284 196 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.230 196 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.230 196 G C 0.433 175.358 174.900 0.043 0.000 1.021 196 G CA -0.058 45.062 45.100 0.033 0.000 0.619 196 G HN 1.141 nan 8.290 nan 0.000 0.510 197 G N 1.523 110.347 108.800 0.041 0.000 2.569 197 G HA2 0.548 4.508 3.960 -0.000 0.000 0.249 197 G HA3 0.548 4.508 3.960 -0.000 0.000 0.249 197 G C -1.637 173.305 174.900 0.070 0.000 1.216 197 G CA -0.153 44.974 45.100 0.045 0.000 0.845 197 G HN 0.358 nan 8.290 nan 0.000 0.568 198 P HA 0.040 nan 4.420 nan 0.000 0.263 198 P C -0.638 176.676 177.300 0.023 0.000 1.195 198 P CA 0.099 63.218 63.100 0.030 0.000 0.762 198 P CB 1.056 32.747 31.700 -0.015 0.000 0.799 199 L N 5.837 127.058 121.223 -0.002 0.000 2.353 199 L HA 0.329 4.669 4.340 -0.000 0.000 0.270 199 L C -0.277 176.566 176.870 -0.045 0.000 1.003 199 L CA -0.813 53.963 54.840 -0.107 0.000 0.862 199 L CB 1.256 43.075 42.059 -0.399 0.000 1.221 199 L HN 0.194 nan 8.230 nan 0.000 0.430 200 V N 1.245 121.161 119.914 0.003 0.000 2.713 200 V HA 0.769 4.889 4.120 -0.000 0.000 0.307 200 V C -0.251 175.992 176.094 0.248 0.000 1.052 200 V CA -0.571 61.815 62.300 0.143 0.000 0.967 200 V CB 1.403 33.343 31.823 0.195 0.000 1.019 200 V HN 0.815 nan 8.190 nan 0.000 0.459 201 C N 2.528 121.981 119.300 0.255 0.000 2.898 201 C HA 0.567 5.027 4.460 -0.000 0.000 0.304 201 C C -0.092 174.884 174.990 -0.023 0.000 1.237 201 C CA -0.969 58.132 59.018 0.138 0.000 1.529 201 C CB 1.874 29.631 27.740 0.028 0.000 2.021 201 C HN 1.036 nan 8.230 nan 0.000 0.474 202 K N 1.579 121.797 120.400 -0.305 0.000 2.316 202 K HA 0.378 4.698 4.320 -0.000 0.000 0.289 202 K C -0.590 175.840 176.600 -0.284 0.000 1.070 202 K CA 0.281 56.231 56.287 -0.561 0.000 0.928 202 K CB 0.304 32.382 32.500 -0.703 0.000 1.039 202 K HN 0.456 nan 8.250 nan 0.000 0.480 203 K N 3.468 123.726 120.400 -0.237 0.000 2.690 203 K HA 0.174 4.494 4.320 -0.000 0.000 0.243 203 K C -1.192 175.332 176.600 -0.126 0.000 0.982 203 K CA -0.441 55.763 56.287 -0.139 0.000 0.955 203 K CB 0.588 33.038 32.500 -0.083 0.000 1.185 203 K HN 0.617 nan 8.250 nan 0.000 0.467 204 N N 3.083 121.710 118.700 -0.122 0.000 2.714 204 N HA -0.254 4.486 4.740 -0.000 0.000 0.253 204 N C 0.489 175.940 175.510 -0.098 0.000 1.024 204 N CA 1.377 54.370 53.050 -0.094 0.000 0.726 204 N CB -1.067 37.382 38.487 -0.063 0.000 0.908 204 N HN 1.042 nan 8.380 nan 0.000 0.542 205 G N -1.890 106.826 108.800 -0.140 0.000 2.349 205 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.213 205 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.213 205 G C 0.051 174.847 174.900 -0.173 0.000 1.044 205 G CA 0.450 45.469 45.100 -0.135 0.000 0.633 205 G HN 1.198 nan 8.290 nan 0.000 0.506 206 A N -0.321 122.404 122.820 -0.158 0.000 2.325 206 A HA 0.670 4.990 4.320 -0.000 0.000 0.333 206 A C -0.487 177.002 177.584 -0.158 0.000 1.155 206 A CA -0.503 51.472 52.037 -0.104 0.000 0.814 206 A CB 0.613 19.604 19.000 -0.014 0.000 1.206 206 A HN 0.623 nan 8.150 nan 0.000 0.482 207 W N 1.056 122.349 121.300 -0.011 0.000 2.304 207 W HA 0.444 5.104 4.660 -0.000 0.000 0.313 207 W C 0.975 177.487 176.519 -0.012 0.000 1.323 207 W CA 0.579 57.916 57.345 -0.014 0.000 1.223 207 W CB 1.168 30.620 29.460 -0.013 0.000 1.237 207 W HN 0.698 nan 8.180 nan 0.000 0.535 208 T N 4.181 118.837 114.554 0.171 0.000 2.855 208 T HA 0.361 4.711 4.350 -0.000 0.000 0.281 208 T C -0.584 174.175 174.700 0.099 0.000 1.007 208 T CA -0.977 61.182 62.100 0.097 0.000 1.009 208 T CB 0.782 69.676 68.868 0.043 0.000 0.983 208 T HN 0.424 nan 8.240 nan 0.000 0.455 209 L N 6.157 127.426 121.223 0.076 0.000 2.600 209 L HA 0.177 4.517 4.340 -0.000 0.000 0.278 209 L C 0.753 177.651 176.870 0.047 0.000 1.139 209 L CA -0.015 54.862 54.840 0.062 0.000 0.933 209 L CB 0.384 42.477 42.059 0.058 0.000 1.266 209 L HN 0.743 nan 8.230 nan 0.000 0.471 210 V N 4.168 124.101 119.914 0.031 0.000 3.125 210 V HA 0.256 4.376 4.120 -0.000 0.000 0.249 210 V C 1.008 177.098 176.094 -0.006 0.000 1.113 210 V CA 0.872 63.176 62.300 0.007 0.000 1.106 210 V CB 0.575 32.393 31.823 -0.008 0.000 0.768 210 V HN 0.865 nan 8.190 nan 0.000 0.468 211 G N -0.762 108.031 108.800 -0.011 0.000 2.660 211 G HA2 0.657 4.617 3.960 -0.000 0.000 0.290 211 G HA3 0.657 4.617 3.960 -0.000 0.000 0.290 211 G C -1.945 173.021 174.900 0.111 0.000 1.432 211 G CA -0.552 44.566 45.100 0.031 0.000 0.807 211 G HN -0.025 nan 8.290 nan 0.000 0.485 212 I N 0.895 121.582 120.570 0.196 0.000 2.439 212 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 212 I C 0.227 176.473 176.117 0.215 0.000 1.021 212 I CA -0.857 60.551 61.300 0.181 0.000 1.091 212 I CB 2.195 40.258 38.000 0.106 0.000 1.242 212 I HN 0.293 nan 8.210 nan 0.000 0.439 213 V N 4.982 125.032 119.914 0.228 0.000 2.583 213 V HA -0.058 4.062 4.120 -0.000 0.000 0.302 213 V C 1.068 177.078 176.094 -0.140 0.000 1.033 213 V CA 1.022 63.244 62.300 -0.130 0.000 1.194 213 V CB 0.313 32.093 31.823 -0.071 0.000 0.879 213 V HN 1.012 nan 8.190 nan 0.000 0.482 214 S N 5.131 120.674 115.700 -0.262 0.000 3.148 214 S HA 0.287 4.757 4.470 -0.000 0.000 0.246 214 S C 0.204 174.803 174.600 -0.002 0.000 1.041 214 S CA 0.249 58.402 58.200 -0.079 0.000 0.813 214 S CB 0.758 63.971 63.200 0.022 0.000 0.813 214 S HN 0.996 nan 8.310 nan 0.000 0.546 215 W N -0.435 120.667 121.300 -0.329 0.000 2.799 215 W HA 0.563 5.223 4.660 0.000 0.000 0.416 215 W C -0.142 176.138 176.519 -0.397 0.000 1.108 215 W CA -0.621 56.532 57.345 -0.320 0.000 1.169 215 W CB 0.203 29.480 29.460 -0.306 0.000 1.471 215 W HN 0.774 nan 8.180 nan 0.000 0.586 216 G N 0.375 109.213 108.800 0.064 0.000 2.441 216 G HA2 0.209 4.169 3.960 -0.000 0.000 0.222 216 G HA3 0.209 4.169 3.960 -0.000 0.000 0.222 216 G C -0.931 174.027 174.900 0.098 0.000 1.254 216 G CA -0.269 44.734 45.100 -0.162 0.000 0.959 216 G HN 0.784 nan 8.290 nan 0.000 0.474 217 S N 0.068 115.952 115.700 0.307 0.000 2.711 217 S HA 0.198 4.668 4.470 -0.000 0.000 0.320 217 S C 2.044 176.750 174.600 0.176 0.000 1.240 217 S CA 1.172 59.571 58.200 0.331 0.000 1.034 217 S CB 0.573 63.915 63.200 0.237 0.000 0.741 217 S HN 1.930 nan 8.310 nan 0.000 0.496 218 S N 2.843 118.645 115.700 0.170 0.000 2.447 218 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 218 S C 1.574 176.219 174.600 0.074 0.000 1.006 218 S CA 1.529 59.787 58.200 0.096 0.000 0.957 218 S CB -0.190 63.062 63.200 0.087 0.000 0.773 218 S HN 0.821 nan 8.310 nan 0.000 0.507 219 T N -1.038 113.568 114.554 0.086 0.000 3.044 219 T HA 0.215 4.565 4.350 -0.000 0.000 0.260 219 T C 0.367 175.104 174.700 0.062 0.000 1.019 219 T CA 0.497 62.637 62.100 0.068 0.000 0.921 219 T CB -1.124 67.790 68.868 0.077 0.000 1.053 219 T HN 0.593 nan 8.240 nan 0.000 0.533 220 c N 2.524 121.167 118.600 0.072 0.000 3.896 220 c HA -0.114 4.456 4.570 -0.000 0.000 0.300 220 c C 0.681 174.808 174.090 0.061 0.000 1.322 220 c CA 0.242 56.607 56.329 0.060 0.000 2.130 220 c CB -3.360 39.173 42.510 0.037 0.000 1.363 220 c HN 0.698 nan 8.230 nan 0.000 0.642 221 S N 0.551 116.300 115.700 0.083 0.000 2.481 221 S HA 0.384 4.854 4.470 -0.000 0.000 0.276 221 S C 1.520 176.152 174.600 0.054 0.000 1.247 221 S CA 0.440 58.681 58.200 0.069 0.000 1.053 221 S CB 0.924 64.172 63.200 0.080 0.000 0.925 221 S HN 0.998 nan 8.310 nan 0.000 0.491 222 T N 2.503 117.081 114.554 0.039 0.000 3.077 222 T HA -0.031 4.319 4.350 -0.000 0.000 0.269 222 T C 1.459 176.174 174.700 0.025 0.000 1.146 222 T CA 1.447 63.565 62.100 0.029 0.000 1.091 222 T CB -0.122 68.762 68.868 0.026 0.000 0.892 222 T HN 0.434 nan 8.240 nan 0.000 0.533 223 S N 0.536 116.256 115.700 0.034 0.000 2.452 223 S HA 0.146 4.616 4.470 -0.000 0.000 0.225 223 S C 0.858 175.469 174.600 0.019 0.000 1.057 223 S CA 0.151 58.380 58.200 0.048 0.000 0.949 223 S CB 0.069 63.308 63.200 0.064 0.000 0.836 223 S HN 0.657 nan 8.310 nan 0.000 0.518 224 T N 4.989 119.548 114.554 0.009 0.000 2.884 224 T HA 0.250 4.600 4.350 -0.000 0.000 0.298 224 T C -2.592 172.023 174.700 -0.141 0.000 0.998 224 T CA -1.139 60.897 62.100 -0.107 0.000 1.124 224 T CB 0.814 69.707 68.868 0.041 0.000 0.931 224 T HN 0.170 nan 8.240 nan 0.000 0.531 225 P HA 0.181 nan 4.420 nan 0.000 0.271 225 P C 0.392 177.730 177.300 0.064 0.000 1.216 225 P CA -0.226 62.761 63.100 -0.187 0.000 0.776 225 P CB 0.525 32.004 31.700 -0.368 0.000 0.881 226 G N 1.647 110.457 108.800 0.017 0.000 2.599 226 G HA2 0.459 4.419 3.960 -0.000 0.000 0.264 226 G HA3 0.459 4.419 3.960 -0.000 0.000 0.264 226 G C -0.822 173.895 174.900 -0.305 0.000 1.200 226 G CA -0.475 44.524 45.100 -0.167 0.000 0.896 226 G HN 0.384 nan 8.290 nan 0.000 0.536 227 V N 0.804 120.251 119.914 -0.778 0.000 2.443 227 V HA 0.407 4.527 4.120 -0.000 0.000 0.293 227 V C -1.169 174.401 176.094 -0.874 0.000 1.021 227 V CA -0.744 61.035 62.300 -0.867 0.000 0.848 227 V CB 0.636 31.500 31.823 -1.599 0.000 0.998 227 V HN 0.631 nan 8.190 nan 0.000 0.424 228 Y N 1.799 121.909 120.300 -0.318 0.000 2.602 228 Y HA 0.794 5.344 4.550 -0.000 0.000 0.330 228 Y C 0.747 176.579 175.900 -0.113 0.000 1.114 228 Y CA -0.761 57.235 58.100 -0.173 0.000 1.182 228 Y CB 1.415 39.812 38.460 -0.105 0.000 1.305 228 Y HN 0.735 nan 8.280 nan 0.000 0.502 229 A N 1.268 124.156 122.820 0.113 0.000 2.406 229 A HA 0.382 4.702 4.320 -0.000 0.000 0.243 229 A C 0.053 177.686 177.584 0.083 0.000 1.082 229 A CA -0.486 51.597 52.037 0.076 0.000 0.786 229 A CB 0.143 19.184 19.000 0.068 0.000 1.029 229 A HN 0.793 nan 8.150 nan 0.000 0.495 230 R N 2.694 123.229 120.500 0.058 0.000 2.423 230 R HA 0.357 4.697 4.340 -0.000 0.000 0.293 230 R C 0.289 176.620 176.300 0.052 0.000 1.196 230 R CA -0.359 55.769 56.100 0.048 0.000 1.262 230 R CB 0.309 30.633 30.300 0.039 0.000 1.116 230 R HN 0.567 nan 8.270 nan 0.000 0.566 231 V N 2.033 121.982 119.914 0.059 0.000 2.439 231 V HA -0.287 3.833 4.120 -0.000 0.000 0.253 231 V C 2.104 178.239 176.094 0.068 0.000 1.074 231 V CA 2.259 64.603 62.300 0.072 0.000 1.076 231 V CB -0.265 31.599 31.823 0.069 0.000 0.664 231 V HN 0.724 nan 8.190 nan 0.000 0.461 232 T N -0.522 114.062 114.554 0.051 0.000 2.803 232 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 232 T C 1.660 176.391 174.700 0.052 0.000 1.052 232 T CA 1.534 63.661 62.100 0.046 0.000 1.136 232 T CB -0.194 68.694 68.868 0.033 0.000 0.864 232 T HN 0.599 nan 8.240 nan 0.000 0.467 233 A N -0.422 122.429 122.820 0.053 0.000 2.275 233 A HA 0.424 4.744 4.320 -0.000 0.000 0.212 233 A C 1.730 179.353 177.584 0.065 0.000 1.201 233 A CA 0.302 52.369 52.037 0.049 0.000 0.843 233 A CB 0.032 19.053 19.000 0.035 0.000 0.873 233 A HN 0.512 nan 8.150 nan 0.000 0.492 234 L N -1.883 119.396 121.223 0.094 0.000 2.993 234 L HA 0.141 4.481 4.340 -0.000 0.000 0.264 234 L C 1.871 178.885 176.870 0.240 0.000 1.154 234 L CA 0.163 55.099 54.840 0.160 0.000 0.972 234 L CB 0.562 42.698 42.059 0.129 0.000 1.373 234 L HN 0.173 nan 8.230 nan 0.000 0.564 235 V N 0.766 120.773 119.914 0.154 0.000 2.720 235 V HA -0.209 3.911 4.120 -0.000 0.000 0.256 235 V C 2.107 178.271 176.094 0.116 0.000 1.082 235 V CA 1.823 64.198 62.300 0.125 0.000 1.101 235 V CB -0.205 31.665 31.823 0.078 0.000 0.693 235 V HN 0.481 nan 8.190 nan 0.000 0.479 236 N N -0.457 118.323 118.700 0.134 0.000 2.084 236 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 236 N C 1.387 176.984 175.510 0.144 0.000 1.030 236 N CA 2.073 55.190 53.050 0.113 0.000 0.849 236 N CB -0.545 37.998 38.487 0.094 0.000 1.012 236 N HN 0.819 nan 8.380 nan 0.000 0.423 237 W N 1.641 122.948 121.300 0.011 0.000 2.358 237 W HA -0.126 4.534 4.660 -0.000 0.000 0.303 237 W C 1.897 178.422 176.519 0.011 0.000 1.208 237 W CA 1.069 58.421 57.345 0.011 0.000 1.274 237 W CB -0.459 29.009 29.460 0.012 0.000 1.138 237 W HN -0.208 nan 8.180 nan 0.000 0.515 238 V N 1.046 120.891 119.914 -0.115 0.000 2.255 238 V HA -0.369 3.751 4.120 -0.000 0.000 0.247 238 V C 2.454 178.389 176.094 -0.266 0.000 1.051 238 V CA 2.366 64.465 62.300 -0.336 0.000 1.018 238 V CB -1.341 30.451 31.823 -0.052 0.000 0.641 238 V HN 0.160 nan 8.190 nan 0.000 0.445 239 Q N -0.359 119.369 119.800 -0.121 0.000 2.152 239 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 239 Q C 2.197 178.130 176.000 -0.112 0.000 0.985 239 Q CA 1.989 57.741 55.803 -0.085 0.000 0.863 239 Q CB -0.408 28.313 28.738 -0.029 0.000 0.904 239 Q HN 0.729 nan 8.270 nan 0.000 0.422 240 Q N -1.698 118.014 119.800 -0.148 0.000 2.163 240 Q HA -0.008 4.332 4.340 -0.000 0.000 0.198 240 Q C 1.779 177.636 176.000 -0.238 0.000 0.954 240 Q CA 1.476 57.188 55.803 -0.152 0.000 0.851 240 Q CB 0.188 28.862 28.738 -0.108 0.000 0.928 240 Q HN 0.328 nan 8.270 nan 0.000 0.459 241 T N 0.487 114.788 114.554 -0.423 0.000 2.867 241 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 241 T C 1.453 176.019 174.700 -0.223 0.000 1.057 241 T CA 0.901 62.772 62.100 -0.382 0.000 1.136 241 T CB -0.063 68.454 68.868 -0.586 0.000 0.874 241 T HN 0.106 nan 8.240 nan 0.000 0.466 242 L N 1.076 122.175 121.223 -0.208 0.000 2.044 242 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 242 L C 2.886 179.700 176.870 -0.093 0.000 1.075 242 L CA 1.426 56.186 54.840 -0.132 0.000 0.747 242 L CB -1.013 40.978 42.059 -0.113 0.000 0.903 242 L HN 0.175 nan 8.230 nan 0.000 0.435 243 A N 0.021 122.787 122.820 -0.090 0.000 1.881 243 A HA -0.336 3.984 4.320 -0.000 0.000 0.219 243 A C 2.516 180.066 177.584 -0.056 0.000 1.215 243 A CA 2.670 54.671 52.037 -0.061 0.000 0.648 243 A CB -1.274 17.694 19.000 -0.053 0.000 0.832 243 A HN 0.421 nan 8.150 nan 0.000 0.455 244 A N -0.486 122.295 122.820 -0.066 0.000 1.883 244 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 244 A C 1.397 178.953 177.584 -0.046 0.000 1.186 244 A CA 1.390 53.395 52.037 -0.053 0.000 0.624 244 A CB -0.471 18.493 19.000 -0.059 0.000 0.822 244 A HN 0.700 nan 8.150 nan 0.000 0.444 245 N N 0.000 118.666 118.700 -0.056 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 245 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667