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 8gch_1_G DATA FIRST_RESID 150 DATA SEQUENCE NTPDRLQQAS LPLLSNTNcK KYWGTKIKDA MIcAGASGVS ScMGDSGGPL DATA SEQUENCE VCKKNGAWTL VGIVSWGSST cSTSTPGVYA RVTALVNWVQ QTLAAN 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.512 175.510 0.003 0.000 1.280 150 N CA 0.000 53.052 53.050 0.004 0.000 0.885 150 N CB 0.000 38.490 38.487 0.005 0.000 1.341 151 T N 3.857 118.412 114.554 0.002 0.000 2.767 151 T HA 0.566 4.916 4.350 -0.000 0.000 0.284 151 T C -2.309 172.390 174.700 -0.001 0.000 0.973 151 T CA -0.827 61.273 62.100 0.000 0.000 0.996 151 T CB 2.107 70.975 68.868 0.000 0.000 0.927 151 T HN 0.023 nan 8.240 nan 0.000 0.456 152 P HA 0.460 nan 4.420 nan 0.000 0.284 152 P C -0.190 177.108 177.300 -0.004 0.000 1.253 152 P CA -0.460 62.638 63.100 -0.003 0.000 0.800 152 P CB 1.490 33.188 31.700 -0.004 0.000 0.961 153 D N 0.885 121.282 120.400 -0.004 0.000 2.137 153 D HA 0.009 4.649 4.640 -0.000 0.000 0.202 153 D C 0.639 176.935 176.300 -0.007 0.000 0.970 153 D CA 1.101 55.098 54.000 -0.005 0.000 0.837 153 D CB 0.187 40.984 40.800 -0.004 0.000 0.981 153 D HN 0.375 nan 8.370 nan 0.000 0.475 154 R N 0.518 121.013 120.500 -0.008 0.000 2.404 154 R HA 0.318 4.658 4.340 -0.000 0.000 0.291 154 R C -0.347 175.945 176.300 -0.013 0.000 1.025 154 R CA -0.973 55.121 56.100 -0.011 0.000 0.991 154 R CB 1.297 31.591 30.300 -0.010 0.000 1.053 154 R HN -0.014 nan 8.270 nan 0.000 0.479 155 L N 2.950 124.162 121.223 -0.018 0.000 2.540 155 L HA -0.062 4.278 4.340 -0.000 0.000 0.276 155 L C -0.367 176.488 176.870 -0.025 0.000 1.212 155 L CA 1.068 55.894 54.840 -0.023 0.000 0.893 155 L CB 0.368 42.408 42.059 -0.031 0.000 1.138 155 L HN 0.466 nan 8.230 nan 0.000 0.491 156 Q N 4.895 124.681 119.800 -0.024 0.000 2.248 156 Q HA 0.474 4.814 4.340 -0.000 0.000 0.263 156 Q C -0.975 175.005 176.000 -0.032 0.000 1.007 156 Q CA -0.558 55.232 55.803 -0.022 0.000 0.877 156 Q CB 2.054 30.784 28.738 -0.012 0.000 1.315 156 Q HN 0.774 nan 8.270 nan 0.000 0.454 157 Q N -0.971 118.810 119.800 -0.032 0.000 2.501 157 Q HA 0.877 5.217 4.340 -0.000 0.000 0.288 157 Q C -1.855 174.130 176.000 -0.025 0.000 1.051 157 Q CA -1.149 54.628 55.803 -0.044 0.000 0.788 157 Q CB 2.315 31.010 28.738 -0.071 0.000 1.469 157 Q HN 0.572 nan 8.270 nan 0.000 0.416 158 A N 0.971 123.778 122.820 -0.023 0.000 2.547 158 A HA 0.543 4.863 4.320 -0.000 0.000 0.298 158 A C -0.995 176.588 177.584 -0.002 0.000 1.062 158 A CA -0.374 51.660 52.037 -0.006 0.000 0.748 158 A CB 1.506 20.509 19.000 0.005 0.000 1.288 158 A HN 0.901 nan 8.150 nan 0.000 0.396 159 S N 1.757 117.464 115.700 0.012 0.000 2.562 159 S HA 0.816 5.286 4.470 -0.000 0.000 0.275 159 S C -0.041 174.566 174.600 0.011 0.000 1.281 159 S CA -0.191 58.024 58.200 0.025 0.000 1.045 159 S CB 0.788 64.013 63.200 0.043 0.000 0.962 159 S HN 1.993 nan 8.310 nan 0.000 0.503 160 L N -0.911 120.313 121.223 0.001 0.000 2.582 160 L HA 0.797 5.137 4.340 -0.000 0.000 0.257 160 L C -3.140 173.713 176.870 -0.028 0.000 0.974 160 L CA -1.944 52.888 54.840 -0.014 0.000 0.851 160 L CB 1.802 43.849 42.059 -0.020 0.000 1.424 160 L HN 0.485 nan 8.230 nan 0.000 0.412 161 P HA 0.468 nan 4.420 nan 0.000 0.287 161 P C -1.050 176.223 177.300 -0.045 0.000 1.270 161 P CA -0.585 62.499 63.100 -0.026 0.000 0.844 161 P CB 1.983 33.678 31.700 -0.009 0.000 1.068 162 L N 1.755 122.951 121.223 -0.044 0.000 2.395 162 L HA 0.374 4.714 4.340 -0.000 0.000 0.269 162 L C 0.728 177.590 176.870 -0.015 0.000 1.133 162 L CA -0.686 54.124 54.840 -0.049 0.000 0.812 162 L CB 0.220 42.252 42.059 -0.045 0.000 1.125 162 L HN 0.224 nan 8.230 nan 0.000 0.452 163 L N 1.016 122.238 121.223 -0.002 0.000 2.304 163 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 163 L C 0.320 177.211 176.870 0.036 0.000 1.010 163 L CA -0.622 54.235 54.840 0.029 0.000 0.813 163 L CB 2.077 44.164 42.059 0.046 0.000 1.315 163 L HN 0.693 nan 8.230 nan 0.000 0.445 164 S N -1.352 114.379 115.700 0.051 0.000 2.616 164 S HA 0.235 4.705 4.470 -0.000 0.000 0.277 164 S C 0.499 175.142 174.600 0.070 0.000 1.234 164 S CA -0.744 57.486 58.200 0.050 0.000 1.028 164 S CB 1.348 64.575 63.200 0.045 0.000 0.988 164 S HN 0.629 nan 8.310 nan 0.000 0.522 165 N N 1.089 119.828 118.700 0.066 0.000 2.166 165 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 165 N C 1.314 176.882 175.510 0.096 0.000 1.019 165 N CA 1.621 54.721 53.050 0.085 0.000 0.856 165 N CB -0.356 38.176 38.487 0.074 0.000 0.993 165 N HN 0.682 nan 8.380 nan 0.000 0.426 166 T N 0.785 115.384 114.554 0.075 0.000 2.720 166 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 166 T C 1.651 176.399 174.700 0.081 0.000 1.037 166 T CA 1.308 63.450 62.100 0.070 0.000 1.144 166 T CB -0.389 68.508 68.868 0.049 0.000 0.864 166 T HN 0.304 nan 8.240 nan 0.000 0.444 167 N N 0.183 118.937 118.700 0.090 0.000 2.188 167 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 167 N C 2.019 177.645 175.510 0.194 0.000 1.018 167 N CA 0.990 54.106 53.050 0.110 0.000 0.858 167 N CB -0.799 37.753 38.487 0.108 0.000 0.989 167 N HN 0.387 nan 8.380 nan 0.000 0.426 168 c N 0.740 119.464 118.600 0.207 0.000 2.425 168 c HA 0.058 4.628 4.570 -0.000 0.000 0.277 168 c C 2.231 176.512 174.090 0.317 0.000 1.280 168 c CA 0.771 57.274 56.329 0.290 0.000 1.744 168 c CB -0.992 41.646 42.510 0.214 0.000 1.989 168 c HN 0.444 nan 8.230 nan 0.000 0.491 169 K N 0.246 120.777 120.400 0.218 0.000 2.281 169 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 169 K C 1.990 178.671 176.600 0.135 0.000 1.046 169 K CA 1.222 57.625 56.287 0.194 0.000 0.938 169 K CB -0.069 32.513 32.500 0.136 0.000 0.737 169 K HN 0.530 nan 8.250 nan 0.000 0.458 170 K N -0.584 119.865 120.400 0.082 0.000 2.148 170 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 170 K C 1.415 177.922 176.600 -0.155 0.000 1.050 170 K CA 1.350 57.596 56.287 -0.068 0.000 0.942 170 K CB 0.043 32.442 32.500 -0.167 0.000 0.724 170 K HN 0.191 nan 8.250 nan 0.000 0.446 171 Y N -2.415 117.815 120.300 -0.115 0.000 2.396 171 Y HA -0.022 4.528 4.550 0.000 0.000 0.292 171 Y C 1.402 177.026 175.900 -0.460 0.000 1.128 171 Y CA 0.561 58.444 58.100 -0.362 0.000 1.194 171 Y CB 0.114 38.250 38.460 -0.540 0.000 1.124 171 Y HN 0.072 nan 8.280 nan 0.000 0.543 172 W N -0.384 121.068 121.300 0.254 0.000 3.058 172 W HA 0.404 5.064 4.660 0.000 0.000 0.306 172 W C 1.542 178.170 176.519 0.182 0.000 1.188 172 W CA 0.513 57.997 57.345 0.233 0.000 1.651 172 W CB 0.089 29.711 29.460 0.270 0.000 1.051 172 W HN 0.188 nan 8.180 nan 0.000 0.592 173 G N 1.047 110.029 108.800 0.303 0.000 2.582 173 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.288 173 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.288 173 G C 0.812 175.840 174.900 0.213 0.000 1.247 173 G CA 0.934 46.154 45.100 0.201 0.000 0.972 173 G HN 0.041 nan 8.290 nan 0.000 0.557 174 T N 1.051 115.699 114.554 0.157 0.000 2.996 174 T HA -0.053 4.296 4.350 -0.000 0.000 0.271 174 T C 2.294 177.074 174.700 0.132 0.000 1.126 174 T CA 2.097 64.270 62.100 0.121 0.000 1.103 174 T CB -0.293 68.622 68.868 0.078 0.000 0.870 174 T HN 0.521 nan 8.240 nan 0.000 0.528 175 K N 0.364 120.882 120.400 0.197 0.000 2.217 175 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 175 K C 0.430 177.179 176.600 0.248 0.000 1.051 175 K CA 0.486 56.878 56.287 0.175 0.000 0.952 175 K CB 0.135 32.770 32.500 0.224 0.000 0.736 175 K HN 0.256 nan 8.250 nan 0.000 0.453 176 I N 3.020 123.760 120.570 0.283 0.000 2.452 176 I HA 0.019 4.189 4.170 -0.000 0.000 0.287 176 I C 0.195 176.403 176.117 0.151 0.000 1.079 176 I CA 0.166 61.607 61.300 0.235 0.000 1.387 176 I CB 0.220 38.357 38.000 0.229 0.000 1.404 176 I HN 0.004 nan 8.210 nan 0.000 0.522 177 K N 4.976 125.454 120.400 0.129 0.000 2.238 177 K HA 0.319 4.639 4.320 -0.000 0.000 0.239 177 K C 0.464 177.107 176.600 0.072 0.000 0.987 177 K CA -0.829 55.508 56.287 0.084 0.000 0.857 177 K CB 1.228 33.765 32.500 0.062 0.000 1.154 177 K HN 0.255 nan 8.250 nan 0.000 0.439 178 D N 1.250 121.683 120.400 0.054 0.000 2.149 178 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 178 D C 1.221 177.548 176.300 0.045 0.000 1.001 178 D CA 1.692 55.719 54.000 0.046 0.000 0.849 178 D CB -0.075 40.747 40.800 0.036 0.000 0.939 178 D HN 0.657 nan 8.370 nan 0.000 0.449 179 A N -0.509 122.336 122.820 0.042 0.000 2.261 179 A HA 0.122 4.442 4.320 -0.000 0.000 0.208 179 A C 0.832 178.448 177.584 0.052 0.000 1.223 179 A CA 0.193 52.253 52.037 0.038 0.000 0.833 179 A CB -0.376 18.635 19.000 0.019 0.000 0.830 179 A HN 0.135 nan 8.150 nan 0.000 0.483 180 M N -0.712 118.926 119.600 0.063 0.000 2.598 180 M HA 0.632 5.112 4.480 -0.000 0.000 0.317 180 M C -0.900 175.434 176.300 0.056 0.000 1.179 180 M CA -0.402 54.938 55.300 0.068 0.000 0.936 180 M CB 2.418 35.073 32.600 0.092 0.000 1.713 180 M HN 0.222 nan 8.290 nan 0.000 0.460 181 I N 1.031 121.635 120.570 0.056 0.000 2.607 181 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 181 I C -1.428 174.736 176.117 0.079 0.000 1.129 181 I CA -0.456 60.875 61.300 0.052 0.000 1.042 181 I CB 1.272 39.290 38.000 0.031 0.000 1.242 181 I HN 0.726 nan 8.210 nan 0.000 0.421 182 c N 6.119 124.751 118.600 0.053 0.000 2.370 182 c HA 0.980 5.550 4.570 -0.000 0.000 0.354 182 c C 0.389 174.497 174.090 0.029 0.000 1.218 182 c CA -0.180 56.190 56.329 0.067 0.000 2.154 182 c CB 0.558 43.096 42.510 0.048 0.000 2.391 182 c HN 0.842 nan 8.230 nan 0.000 0.540 183 A N 1.539 124.398 122.820 0.066 0.000 2.594 183 A HA 0.937 5.257 4.320 -0.000 0.000 0.295 183 A C -0.103 177.502 177.584 0.035 0.000 1.071 183 A CA 0.410 52.419 52.037 -0.046 0.000 0.685 183 A CB 0.904 19.716 19.000 -0.312 0.000 1.285 183 A HN 2.476 nan 8.150 nan 0.000 0.405 184 G N -0.111 108.684 108.800 -0.010 0.000 2.443 184 G HA2 0.494 4.454 3.960 -0.000 0.000 0.209 184 G HA3 0.494 4.454 3.960 -0.000 0.000 0.209 184 G C 0.854 175.731 174.900 -0.038 0.000 1.176 184 G CA 1.536 46.636 45.100 0.000 0.000 1.074 184 G HN 2.675 nan 8.290 nan 0.000 0.577 185 A N -1.952 120.830 122.820 -0.063 0.000 2.826 185 A HA 0.102 4.422 4.320 -0.000 0.000 0.274 185 A C 1.692 179.261 177.584 -0.025 0.000 1.443 185 A CA 2.780 54.758 52.037 -0.099 0.000 0.833 185 A CB -2.120 16.742 19.000 -0.230 0.000 1.023 185 A HN 2.648 nan 8.150 nan 0.000 0.600 186 S N -2.702 112.992 115.700 -0.010 0.000 2.629 186 S HA 0.506 4.976 4.470 -0.000 0.000 0.236 186 S C 1.719 176.324 174.600 0.008 0.000 1.010 186 S CA 1.068 59.270 58.200 0.004 0.000 0.981 186 S CB 0.550 63.752 63.200 0.003 0.000 0.919 186 S HN 2.456 nan 8.310 nan 0.000 0.514 187 G N 0.579 109.384 108.800 0.008 0.000 2.184 187 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.206 187 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.206 187 G C -0.006 174.901 174.900 0.012 0.000 0.995 187 G CA 0.043 45.150 45.100 0.011 0.000 0.651 187 G HN 1.619 nan 8.290 nan 0.000 0.511 188 V N -2.930 116.992 119.914 0.013 0.000 3.130 188 V HA 0.985 5.105 4.120 -0.000 0.000 0.310 188 V C -0.347 175.760 176.094 0.022 0.000 1.158 188 V CA -0.167 62.143 62.300 0.017 0.000 1.029 188 V CB 1.950 33.783 31.823 0.017 0.000 1.057 188 V HN 1.407 nan 8.190 nan 0.000 0.436 189 S N 0.790 116.506 115.700 0.027 0.000 2.543 189 S HA 0.626 5.096 4.470 -0.000 0.000 0.273 189 S C -0.467 174.152 174.600 0.031 0.000 1.152 189 S CA -0.271 57.948 58.200 0.031 0.000 0.910 189 S CB 1.968 65.182 63.200 0.023 0.000 1.105 189 S HN 1.233 nan 8.310 nan 0.000 0.465 190 S N 1.783 117.505 115.700 0.036 0.000 2.608 190 S HA 0.654 5.124 4.470 -0.000 0.000 0.261 190 S C -0.095 174.495 174.600 -0.017 0.000 1.314 190 S CA -0.288 57.920 58.200 0.014 0.000 0.992 190 S CB 0.968 64.161 63.200 -0.011 0.000 0.935 190 S HN 0.850 nan 8.310 nan 0.000 0.564 191 c N 1.047 119.636 118.600 -0.019 0.000 3.316 191 c HA 0.554 5.124 4.570 -0.000 0.000 0.360 191 c C -1.153 172.928 174.090 -0.015 0.000 1.560 191 c CA -0.893 55.428 56.329 -0.012 0.000 1.229 191 c CB 0.665 43.177 42.510 0.002 0.000 1.823 191 c HN 0.845 nan 8.230 nan 0.000 0.440 192 M N 2.265 121.862 119.600 -0.005 0.000 2.290 192 M HA 0.361 4.841 4.480 -0.000 0.000 0.356 192 M C 1.287 177.583 176.300 -0.005 0.000 1.448 192 M CA 2.084 57.381 55.300 -0.005 0.000 0.993 192 M CB -0.341 32.260 32.600 0.002 0.000 1.934 192 M HN 1.155 nan 8.290 nan 0.000 0.461 193 G N 1.636 110.431 108.800 -0.008 0.000 2.232 193 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.226 193 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.226 193 G C 0.797 175.693 174.900 -0.006 0.000 0.996 193 G CA 0.134 45.231 45.100 -0.006 0.000 0.626 193 G HN 0.641 nan 8.290 nan 0.000 0.509 194 D N 0.948 121.342 120.400 -0.010 0.000 2.289 194 D HA 0.153 4.793 4.640 -0.000 0.000 0.207 194 D C 1.452 177.746 176.300 -0.011 0.000 0.966 194 D CA 0.808 54.804 54.000 -0.007 0.000 0.868 194 D CB -0.028 40.768 40.800 -0.007 0.000 0.943 194 D HN 0.350 nan 8.370 nan 0.000 0.514 195 S N -0.551 115.136 115.700 -0.023 0.000 2.593 195 S HA 0.236 4.706 4.470 -0.000 0.000 0.300 195 S C 1.512 176.110 174.600 -0.003 0.000 1.267 195 S CA 0.926 59.111 58.200 -0.025 0.000 1.065 195 S CB 0.720 63.908 63.200 -0.021 0.000 0.807 195 S HN 0.492 nan 8.310 nan 0.000 0.499 196 G N 2.400 111.204 108.800 0.006 0.000 2.241 196 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 196 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 196 G C 0.458 175.380 174.900 0.036 0.000 0.998 196 G CA 0.028 45.143 45.100 0.024 0.000 0.621 196 G HN 1.127 nan 8.290 nan 0.000 0.519 197 G N 0.795 109.616 108.800 0.034 0.000 2.621 197 G HA2 0.605 4.565 3.960 -0.000 0.000 0.271 197 G HA3 0.605 4.565 3.960 -0.000 0.000 0.271 197 G C -1.949 172.990 174.900 0.065 0.000 1.236 197 G CA -0.163 44.959 45.100 0.037 0.000 0.958 197 G HN 0.399 nan 8.290 nan 0.000 0.512 198 P HA 0.349 nan 4.420 nan 0.000 0.287 198 P C -1.199 176.127 177.300 0.043 0.000 1.270 198 P CA -0.613 62.514 63.100 0.045 0.000 0.844 198 P CB 2.069 33.772 31.700 0.005 0.000 1.068 199 L N 4.225 125.461 121.223 0.023 0.000 2.353 199 L HA 0.390 4.730 4.340 -0.000 0.000 0.270 199 L C -0.776 176.084 176.870 -0.018 0.000 1.003 199 L CA -0.797 53.995 54.840 -0.080 0.000 0.862 199 L CB 0.871 42.736 42.059 -0.324 0.000 1.221 199 L HN 0.197 nan 8.230 nan 0.000 0.430 200 V N 1.262 121.198 119.914 0.037 0.000 2.715 200 V HA 0.771 4.891 4.120 -0.000 0.000 0.310 200 V C -0.340 175.940 176.094 0.310 0.000 1.054 200 V CA -0.671 61.736 62.300 0.178 0.000 0.928 200 V CB 1.370 33.326 31.823 0.221 0.000 1.007 200 V HN 0.764 nan 8.190 nan 0.000 0.437 201 C N 3.410 122.864 119.300 0.257 0.000 2.408 201 C HA 0.637 5.097 4.460 -0.000 0.000 0.321 201 C C -0.005 174.934 174.990 -0.084 0.000 1.245 201 C CA -0.774 58.310 59.018 0.110 0.000 1.523 201 C CB 1.070 28.818 27.740 0.013 0.000 2.178 201 C HN 1.053 nan 8.230 nan 0.000 0.488 202 K N 2.611 122.731 120.400 -0.467 0.000 2.183 202 K HA 0.574 4.894 4.320 -0.000 0.000 0.274 202 K C -0.628 175.714 176.600 -0.430 0.000 1.009 202 K CA -0.161 55.619 56.287 -0.844 0.000 0.888 202 K CB 0.702 32.279 32.500 -1.538 0.000 1.078 202 K HN 0.811 nan 8.250 nan 0.000 0.459 203 K N 3.189 123.391 120.400 -0.330 0.000 2.557 203 K HA 0.166 4.486 4.320 -0.000 0.000 0.261 203 K C -1.060 175.442 176.600 -0.163 0.000 0.932 203 K CA -0.568 55.601 56.287 -0.198 0.000 0.829 203 K CB 0.971 33.394 32.500 -0.128 0.000 1.358 203 K HN 0.700 nan 8.250 nan 0.000 0.430 204 N N 2.271 120.896 118.700 -0.125 0.000 2.707 204 N HA -0.236 4.504 4.740 -0.000 0.000 0.253 204 N C 0.587 176.036 175.510 -0.103 0.000 0.998 204 N CA 1.750 54.744 53.050 -0.092 0.000 0.751 204 N CB -1.365 37.082 38.487 -0.066 0.000 0.920 204 N HN 1.096 nan 8.380 nan 0.000 0.539 205 G N -2.426 106.290 108.800 -0.141 0.000 2.257 205 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.267 205 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.267 205 G C 0.224 175.017 174.900 -0.177 0.000 0.984 205 G CA 1.089 46.102 45.100 -0.146 0.000 0.626 205 G HN 1.246 nan 8.290 nan 0.000 0.540 206 A N -1.073 121.631 122.820 -0.193 0.000 2.350 206 A HA 0.745 5.065 4.320 -0.000 0.000 0.318 206 A C -0.716 176.720 177.584 -0.247 0.000 1.132 206 A CA -0.662 51.294 52.037 -0.135 0.000 0.811 206 A CB 0.902 19.888 19.000 -0.023 0.000 1.313 206 A HN 0.635 nan 8.150 nan 0.000 0.454 207 W N 0.581 121.876 121.300 -0.008 0.000 2.390 207 W HA 0.552 5.212 4.660 -0.000 0.000 0.312 207 W C -0.063 176.451 176.519 -0.009 0.000 1.123 207 W CA 0.176 57.514 57.345 -0.010 0.000 1.202 207 W CB 1.843 31.297 29.460 -0.010 0.000 1.251 207 W HN 0.542 nan 8.180 nan 0.000 0.511 208 T N 4.205 118.873 114.554 0.190 0.000 2.829 208 T HA 0.305 4.655 4.350 -0.000 0.000 0.280 208 T C -0.914 173.855 174.700 0.115 0.000 0.999 208 T CA -0.759 61.409 62.100 0.113 0.000 0.983 208 T CB 1.080 69.977 68.868 0.048 0.000 0.968 208 T HN 0.189 nan 8.240 nan 0.000 0.446 209 L N 5.063 126.340 121.223 0.089 0.000 2.485 209 L HA 0.251 4.590 4.340 -0.000 0.000 0.279 209 L C 0.791 177.694 176.870 0.056 0.000 1.124 209 L CA 0.538 55.422 54.840 0.072 0.000 0.888 209 L CB 0.151 42.249 42.059 0.066 0.000 1.217 209 L HN 0.578 nan 8.230 nan 0.000 0.464 210 V N 4.267 124.205 119.914 0.039 0.000 3.125 210 V HA 0.418 4.537 4.120 -0.000 0.000 0.249 210 V C 1.026 177.130 176.094 0.016 0.000 1.113 210 V CA 0.838 63.149 62.300 0.018 0.000 1.106 210 V CB 0.165 31.985 31.823 -0.005 0.000 0.768 210 V HN 0.856 nan 8.190 nan 0.000 0.468 211 G N -0.666 108.142 108.800 0.014 0.000 2.690 211 G HA2 0.699 4.659 3.960 -0.000 0.000 0.291 211 G HA3 0.699 4.659 3.960 -0.000 0.000 0.291 211 G C -1.641 173.338 174.900 0.131 0.000 1.403 211 G CA -0.534 44.604 45.100 0.064 0.000 0.864 211 G HN 0.026 nan 8.290 nan 0.000 0.480 212 I N 1.152 121.840 120.570 0.197 0.000 2.439 212 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 212 I C 0.128 176.349 176.117 0.174 0.000 1.021 212 I CA -0.968 60.430 61.300 0.163 0.000 1.091 212 I CB 2.172 40.231 38.000 0.099 0.000 1.242 212 I HN 0.166 nan 8.210 nan 0.000 0.439 213 V N 5.338 125.346 119.914 0.158 0.000 2.583 213 V HA -0.104 4.016 4.120 -0.000 0.000 0.302 213 V C 0.905 176.905 176.094 -0.157 0.000 1.033 213 V CA 0.900 63.145 62.300 -0.093 0.000 1.194 213 V CB 0.475 32.279 31.823 -0.031 0.000 0.879 213 V HN 0.982 nan 8.190 nan 0.000 0.482 214 S N 5.078 120.585 115.700 -0.322 0.000 3.393 214 S HA 0.382 4.852 4.470 -0.000 0.000 0.209 214 S C -0.016 174.562 174.600 -0.036 0.000 0.897 214 S CA 0.119 58.249 58.200 -0.117 0.000 0.825 214 S CB 0.581 63.767 63.200 -0.024 0.000 0.898 214 S HN 0.895 nan 8.310 nan 0.000 0.615 215 W N -0.181 120.909 121.300 -0.350 0.000 2.961 215 W HA 0.657 5.317 4.660 -0.000 0.000 0.368 215 W C -0.154 176.125 176.519 -0.400 0.000 1.213 215 W CA -0.394 56.754 57.345 -0.329 0.000 1.173 215 W CB 0.247 29.518 29.460 -0.315 0.000 1.487 215 W HN 0.627 nan 8.180 nan 0.000 0.585 216 G N 0.284 108.996 108.800 -0.145 0.000 2.393 216 G HA2 0.312 4.272 3.960 -0.000 0.000 0.264 216 G HA3 0.312 4.272 3.960 -0.000 0.000 0.264 216 G C -1.190 173.776 174.900 0.109 0.000 1.221 216 G CA -0.164 44.738 45.100 -0.331 0.000 0.912 216 G HN 0.804 nan 8.290 nan 0.000 0.483 217 S N -0.019 115.884 115.700 0.339 0.000 2.537 217 S HA 0.320 4.789 4.470 -0.000 0.000 0.286 217 S C 1.857 176.594 174.600 0.228 0.000 1.299 217 S CA 0.841 59.293 58.200 0.420 0.000 1.067 217 S CB 0.745 64.113 63.200 0.279 0.000 0.864 217 S HN 1.734 nan 8.310 nan 0.000 0.494 218 S N 3.292 119.126 115.700 0.224 0.000 2.507 218 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 218 S C 1.319 175.974 174.600 0.092 0.000 0.988 218 S CA 1.081 59.360 58.200 0.132 0.000 0.944 218 S CB -0.303 62.969 63.200 0.120 0.000 0.762 218 S HN 0.723 nan 8.310 nan 0.000 0.526 219 T N 0.224 114.837 114.554 0.099 0.000 3.044 219 T HA 0.205 4.555 4.350 -0.000 0.000 0.260 219 T C 0.292 175.028 174.700 0.059 0.000 1.019 219 T CA 0.276 62.418 62.100 0.069 0.000 0.921 219 T CB -0.657 68.250 68.868 0.066 0.000 1.053 219 T HN 0.563 nan 8.240 nan 0.000 0.533 220 c N 2.948 121.589 118.600 0.069 0.000 4.350 220 c HA -0.129 4.441 4.570 -0.000 0.000 0.302 220 c C 0.926 175.044 174.090 0.045 0.000 1.390 220 c CA -0.039 56.319 56.329 0.049 0.000 2.016 220 c CB -3.194 39.334 42.510 0.030 0.000 1.271 220 c HN 0.651 nan 8.230 nan 0.000 0.760 221 S N 0.841 116.576 115.700 0.060 0.000 2.537 221 S HA 0.329 4.799 4.470 -0.000 0.000 0.286 221 S C 1.474 176.091 174.600 0.028 0.000 1.299 221 S CA 0.652 58.877 58.200 0.043 0.000 1.067 221 S CB 0.849 64.076 63.200 0.045 0.000 0.864 221 S HN 1.043 nan 8.310 nan 0.000 0.494 222 T N 1.187 115.753 114.554 0.020 0.000 3.160 222 T HA 0.012 4.362 4.350 -0.000 0.000 0.257 222 T C 1.222 175.923 174.700 0.003 0.000 1.147 222 T CA 0.704 62.811 62.100 0.013 0.000 1.064 222 T CB -0.396 68.480 68.868 0.014 0.000 0.949 222 T HN 0.653 nan 8.240 nan 0.000 0.526 223 S N 0.477 116.179 115.700 0.003 0.000 2.578 223 S HA 0.258 4.728 4.470 -0.000 0.000 0.231 223 S C 0.604 175.181 174.600 -0.040 0.000 0.994 223 S CA -0.206 57.998 58.200 0.006 0.000 0.956 223 S CB -0.077 63.145 63.200 0.038 0.000 0.870 223 S HN 0.685 nan 8.310 nan 0.000 0.494 224 T N 0.683 115.174 114.554 -0.105 0.000 2.863 224 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 224 T C -3.434 171.123 174.700 -0.238 0.000 1.009 224 T CA -2.350 59.583 62.100 -0.279 0.000 0.989 224 T CB 1.884 70.680 68.868 -0.120 0.000 1.004 224 T HN -0.034 nan 8.240 nan 0.000 0.455 225 P HA 0.336 nan 4.420 nan 0.000 0.275 225 P C 0.385 177.717 177.300 0.053 0.000 1.227 225 P CA 0.036 63.047 63.100 -0.148 0.000 0.781 225 P CB 0.594 32.163 31.700 -0.219 0.000 0.906 226 G N 1.629 110.428 108.800 -0.001 0.000 2.444 226 G HA2 0.467 4.427 3.960 -0.000 0.000 0.268 226 G HA3 0.467 4.427 3.960 -0.000 0.000 0.268 226 G C -0.758 173.959 174.900 -0.305 0.000 1.203 226 G CA -0.440 44.558 45.100 -0.170 0.000 0.835 226 G HN 0.355 nan 8.290 nan 0.000 0.543 227 V N 1.926 121.333 119.914 -0.846 0.000 2.417 227 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 227 V C -1.001 174.590 176.094 -0.837 0.000 1.024 227 V CA -0.726 61.044 62.300 -0.884 0.000 0.861 227 V CB 0.714 31.446 31.823 -1.819 0.000 0.985 227 V HN 0.626 nan 8.190 nan 0.000 0.436 228 Y N 1.652 121.782 120.300 -0.283 0.000 2.562 228 Y HA 0.754 5.304 4.550 -0.001 0.000 0.343 228 Y C 0.524 176.382 175.900 -0.071 0.000 1.025 228 Y CA -1.089 56.928 58.100 -0.138 0.000 1.082 228 Y CB 1.668 40.073 38.460 -0.091 0.000 1.264 228 Y HN 0.706 nan 8.280 nan 0.000 0.478 229 A N 2.277 125.165 122.820 0.112 0.000 2.454 229 A HA 0.328 4.648 4.320 -0.000 0.000 0.260 229 A C 0.254 177.893 177.584 0.092 0.000 1.106 229 A CA -0.572 51.514 52.037 0.082 0.000 0.780 229 A CB -0.036 19.001 19.000 0.062 0.000 1.044 229 A HN 0.799 nan 8.150 nan 0.000 0.498 230 R N 3.465 124.008 120.500 0.071 0.000 2.291 230 R HA 0.232 4.572 4.340 -0.000 0.000 0.333 230 R C 0.442 176.779 176.300 0.061 0.000 1.082 230 R CA -0.282 55.854 56.100 0.061 0.000 0.948 230 R CB 0.178 30.508 30.300 0.050 0.000 1.009 230 R HN 0.568 nan 8.270 nan 0.000 0.460 231 V N 3.398 123.351 119.914 0.065 0.000 2.469 231 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 231 V C 2.399 178.535 176.094 0.070 0.000 1.064 231 V CA 2.361 64.706 62.300 0.075 0.000 1.066 231 V CB -0.706 31.161 31.823 0.073 0.000 0.667 231 V HN 0.945 nan 8.190 nan 0.000 0.461 232 T N -0.706 113.881 114.554 0.054 0.000 2.759 232 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 232 T C 1.855 176.590 174.700 0.057 0.000 1.042 232 T CA 1.510 63.640 62.100 0.050 0.000 1.140 232 T CB -0.506 68.383 68.868 0.036 0.000 0.864 232 T HN 0.502 nan 8.240 nan 0.000 0.455 233 A N 0.971 123.825 122.820 0.056 0.000 2.119 233 A HA 0.370 4.690 4.320 -0.000 0.000 0.217 233 A C 2.120 179.747 177.584 0.072 0.000 1.153 233 A CA 0.819 52.889 52.037 0.054 0.000 0.692 233 A CB -0.511 18.514 19.000 0.042 0.000 0.799 233 A HN 0.617 nan 8.150 nan 0.000 0.458 234 L N -1.992 119.289 121.223 0.098 0.000 2.920 234 L HA 0.191 4.531 4.340 -0.000 0.000 0.257 234 L C 1.828 178.839 176.870 0.234 0.000 1.150 234 L CA -0.011 54.926 54.840 0.161 0.000 0.959 234 L CB 0.368 42.505 42.059 0.129 0.000 1.321 234 L HN 0.114 nan 8.230 nan 0.000 0.555 235 V N 0.701 120.706 119.914 0.152 0.000 2.594 235 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 235 V C 1.872 178.030 176.094 0.106 0.000 1.069 235 V CA 2.178 64.551 62.300 0.122 0.000 1.082 235 V CB -0.285 31.585 31.823 0.077 0.000 0.680 235 V HN 0.561 nan 8.190 nan 0.000 0.469 236 N N -1.248 117.524 118.700 0.120 0.000 2.120 236 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 236 N C 1.601 177.180 175.510 0.114 0.000 1.024 236 N CA 1.652 54.759 53.050 0.095 0.000 0.852 236 N CB -0.316 38.226 38.487 0.091 0.000 1.003 236 N HN 0.759 nan 8.380 nan 0.000 0.424 237 W N 1.922 123.229 121.300 0.011 0.000 2.355 237 W HA -0.145 4.515 4.660 0.000 0.000 0.309 237 W C 1.839 178.364 176.519 0.010 0.000 1.206 237 W CA 0.864 58.215 57.345 0.011 0.000 1.284 237 W CB -0.555 28.912 29.460 0.011 0.000 1.145 237 W HN -0.253 nan 8.180 nan 0.000 0.502 238 V N 1.543 121.399 119.914 -0.096 0.000 2.252 238 V HA -0.399 3.721 4.120 -0.000 0.000 0.249 238 V C 2.658 178.563 176.094 -0.315 0.000 1.056 238 V CA 2.414 64.508 62.300 -0.343 0.000 1.022 238 V CB -1.203 30.598 31.823 -0.037 0.000 0.641 238 V HN 0.260 nan 8.190 nan 0.000 0.445 239 Q N -0.505 119.203 119.800 -0.154 0.000 2.096 239 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 239 Q C 2.319 178.232 176.000 -0.146 0.000 0.982 239 Q CA 1.537 57.271 55.803 -0.115 0.000 0.850 239 Q CB -0.459 28.249 28.738 -0.051 0.000 0.901 239 Q HN 0.676 nan 8.270 nan 0.000 0.422 240 Q N -0.100 119.599 119.800 -0.169 0.000 2.020 240 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 240 Q C 2.157 178.023 176.000 -0.224 0.000 0.982 240 Q CA 1.741 57.450 55.803 -0.156 0.000 0.838 240 Q CB -0.514 28.154 28.738 -0.117 0.000 0.899 240 Q HN 0.425 nan 8.270 nan 0.000 0.423 241 T N 1.875 116.183 114.554 -0.410 0.000 2.720 241 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 241 T C 1.968 176.509 174.700 -0.266 0.000 1.037 241 T CA 1.035 62.875 62.100 -0.432 0.000 1.144 241 T CB -0.208 68.163 68.868 -0.829 0.000 0.864 241 T HN 0.023 nan 8.240 nan 0.000 0.444 242 L N 0.981 122.061 121.223 -0.238 0.000 2.056 242 L HA 0.124 4.464 4.340 -0.000 0.000 0.207 242 L C 2.815 179.622 176.870 -0.105 0.000 1.078 242 L CA 1.445 56.197 54.840 -0.147 0.000 0.749 242 L CB -1.205 40.781 42.059 -0.122 0.000 0.901 242 L HN 0.235 nan 8.230 nan 0.000 0.433 243 A N -0.504 122.253 122.820 -0.105 0.000 1.892 243 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 243 A C 2.338 179.884 177.584 -0.063 0.000 1.188 243 A CA 2.010 54.003 52.037 -0.072 0.000 0.631 243 A CB -0.983 17.978 19.000 -0.066 0.000 0.822 243 A HN 0.384 nan 8.150 nan 0.000 0.447 244 A N -1.316 121.459 122.820 -0.075 0.000 2.206 244 A HA 0.151 4.471 4.320 -0.000 0.000 0.211 244 A C 0.874 178.427 177.584 -0.052 0.000 1.158 244 A CA 0.341 52.344 52.037 -0.057 0.000 0.761 244 A CB -0.217 18.748 19.000 -0.059 0.000 0.801 244 A HN 0.589 nan 8.150 nan 0.000 0.473 245 N N 0.000 118.663 118.700 -0.062 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 245 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667