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 1ggd_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 -0.001 0.000 1.109 151 T CA 0.000 62.100 62.100 0.000 0.000 1.349 151 T CB 0.000 68.868 68.868 0.000 0.000 0.612 152 P HA 0.513 nan 4.420 nan 0.000 0.279 152 P C -0.077 177.220 177.300 -0.004 0.000 1.239 152 P CA -0.245 62.853 63.100 -0.003 0.000 0.789 152 P CB 1.203 32.901 31.700 -0.004 0.000 0.933 153 D N 0.771 121.168 120.400 -0.004 0.000 2.162 153 D HA -0.004 4.636 4.640 -0.000 0.000 0.203 153 D C 0.632 176.929 176.300 -0.006 0.000 0.967 153 D CA 1.044 55.041 54.000 -0.004 0.000 0.840 153 D CB 0.245 41.042 40.800 -0.004 0.000 0.972 153 D HN 0.385 nan 8.370 nan 0.000 0.482 154 R N 0.455 120.951 120.500 -0.007 0.000 2.428 154 R HA 0.310 4.650 4.340 -0.000 0.000 0.294 154 R C -0.382 175.910 176.300 -0.013 0.000 1.000 154 R CA -0.980 55.114 56.100 -0.010 0.000 0.960 154 R CB 1.403 31.697 30.300 -0.010 0.000 1.076 154 R HN -0.033 nan 8.270 nan 0.000 0.475 155 L N 3.090 124.303 121.223 -0.017 0.000 2.559 155 L HA -0.065 4.275 4.340 -0.000 0.000 0.274 155 L C -0.383 176.472 176.870 -0.025 0.000 1.205 155 L CA 1.090 55.917 54.840 -0.022 0.000 0.907 155 L CB 0.349 42.391 42.059 -0.030 0.000 1.153 155 L HN 0.458 nan 8.230 nan 0.000 0.490 156 Q N 4.715 124.501 119.800 -0.023 0.000 2.248 156 Q HA 0.485 4.825 4.340 -0.000 0.000 0.263 156 Q C -0.956 175.025 176.000 -0.033 0.000 1.007 156 Q CA -0.560 55.229 55.803 -0.023 0.000 0.877 156 Q CB 1.980 30.710 28.738 -0.013 0.000 1.315 156 Q HN 0.773 nan 8.270 nan 0.000 0.454 157 Q N -1.045 118.734 119.800 -0.034 0.000 2.501 157 Q HA 0.894 5.234 4.340 -0.000 0.000 0.288 157 Q C -1.774 174.207 176.000 -0.031 0.000 1.051 157 Q CA -1.207 54.567 55.803 -0.048 0.000 0.788 157 Q CB 2.296 30.991 28.738 -0.072 0.000 1.469 157 Q HN 0.558 nan 8.270 nan 0.000 0.416 158 A N 0.977 123.777 122.820 -0.033 0.000 2.555 158 A HA 0.617 4.936 4.320 -0.000 0.000 0.297 158 A C -1.212 176.363 177.584 -0.016 0.000 1.060 158 A CA -0.706 51.322 52.037 -0.016 0.000 0.710 158 A CB 1.912 20.911 19.000 -0.002 0.000 1.282 158 A HN 0.637 nan 8.150 nan 0.000 0.399 159 S N 1.549 117.248 115.700 -0.002 0.000 2.585 159 S HA 0.836 5.306 4.470 -0.000 0.000 0.277 159 S C -0.127 174.474 174.600 0.003 0.000 1.241 159 S CA -0.459 57.747 58.200 0.009 0.000 1.041 159 S CB 0.898 64.116 63.200 0.030 0.000 0.987 159 S HN 1.439 nan 8.310 nan 0.000 0.512 160 L N -0.766 120.453 121.223 -0.006 0.000 2.622 160 L HA 0.774 5.114 4.340 -0.000 0.000 0.258 160 L C -3.131 173.724 176.870 -0.025 0.000 0.996 160 L CA -2.016 52.815 54.840 -0.014 0.000 0.858 160 L CB 1.484 43.531 42.059 -0.019 0.000 1.449 160 L HN 0.382 nan 8.230 nan 0.000 0.411 161 P HA 0.486 nan 4.420 nan 0.000 0.284 161 P C -1.005 176.272 177.300 -0.038 0.000 1.258 161 P CA -0.530 62.557 63.100 -0.022 0.000 0.824 161 P CB 1.819 33.515 31.700 -0.007 0.000 1.038 162 L N 1.650 122.851 121.223 -0.037 0.000 2.395 162 L HA 0.334 4.674 4.340 -0.000 0.000 0.269 162 L C 0.389 177.253 176.870 -0.010 0.000 1.133 162 L CA -0.760 54.055 54.840 -0.041 0.000 0.812 162 L CB 0.335 42.370 42.059 -0.040 0.000 1.125 162 L HN 0.252 nan 8.230 nan 0.000 0.452 163 L N 1.042 122.267 121.223 0.002 0.000 2.286 163 L HA 0.468 4.808 4.340 -0.000 0.000 0.265 163 L C 0.221 177.112 176.870 0.036 0.000 1.012 163 L CA -0.119 54.739 54.840 0.029 0.000 0.818 163 L CB 2.046 44.132 42.059 0.045 0.000 1.337 163 L HN 0.682 nan 8.230 nan 0.000 0.438 164 S N -0.632 115.098 115.700 0.050 0.000 2.616 164 S HA 0.295 4.765 4.470 -0.000 0.000 0.277 164 S C 0.624 175.265 174.600 0.069 0.000 1.234 164 S CA -0.527 57.703 58.200 0.049 0.000 1.028 164 S CB 0.845 64.072 63.200 0.045 0.000 0.988 164 S HN 0.545 nan 8.310 nan 0.000 0.522 165 N N 1.634 120.374 118.700 0.065 0.000 2.166 165 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 165 N C 1.638 177.205 175.510 0.096 0.000 1.019 165 N CA 1.673 54.773 53.050 0.084 0.000 0.856 165 N CB -0.943 37.587 38.487 0.072 0.000 0.993 165 N HN 0.766 nan 8.380 nan 0.000 0.426 166 T N 0.396 114.995 114.554 0.075 0.000 2.652 166 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 166 T C 1.695 176.444 174.700 0.080 0.000 1.039 166 T CA 1.497 63.638 62.100 0.069 0.000 1.153 166 T CB -0.466 68.431 68.868 0.049 0.000 0.863 166 T HN 0.317 nan 8.240 nan 0.000 0.428 167 N N 0.166 118.918 118.700 0.086 0.000 2.244 167 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 167 N C 1.951 177.573 175.510 0.186 0.000 1.016 167 N CA 0.916 54.028 53.050 0.104 0.000 0.866 167 N CB -0.742 37.806 38.487 0.102 0.000 0.980 167 N HN 0.401 nan 8.380 nan 0.000 0.430 168 c N 0.460 119.181 118.600 0.201 0.000 2.432 168 c HA 0.143 4.713 4.570 -0.000 0.000 0.280 168 c C 2.132 176.416 174.090 0.323 0.000 1.353 168 c CA 0.516 57.019 56.329 0.291 0.000 1.766 168 c CB -1.007 41.632 42.510 0.214 0.000 1.924 168 c HN 0.404 nan 8.230 nan 0.000 0.509 169 K N 0.338 120.868 120.400 0.217 0.000 2.442 169 K HA -0.057 4.263 4.320 -0.000 0.000 0.198 169 K C 2.006 178.680 176.600 0.122 0.000 1.042 169 K CA 0.846 57.249 56.287 0.193 0.000 0.958 169 K CB -0.015 32.565 32.500 0.133 0.000 0.766 169 K HN 0.537 nan 8.250 nan 0.000 0.474 170 K N -0.496 119.941 120.400 0.061 0.000 2.365 170 K HA -0.104 4.216 4.320 -0.000 0.000 0.199 170 K C 1.137 177.594 176.600 -0.238 0.000 1.045 170 K CA 1.134 57.353 56.287 -0.112 0.000 0.962 170 K CB 0.150 32.519 32.500 -0.219 0.000 0.759 170 K HN 0.248 nan 8.250 nan 0.000 0.469 171 Y N -2.135 118.088 120.300 -0.129 0.000 2.464 171 Y HA -0.005 4.545 4.550 0.000 0.000 0.288 171 Y C 1.415 177.028 175.900 -0.480 0.000 1.133 171 Y CA 0.318 58.184 58.100 -0.389 0.000 1.223 171 Y CB 0.188 38.294 38.460 -0.590 0.000 1.187 171 Y HN 0.045 nan 8.280 nan 0.000 0.539 172 W N -0.102 121.347 121.300 0.248 0.000 3.103 172 W HA 0.433 5.093 4.660 0.000 0.000 0.325 172 W C 1.426 178.049 176.519 0.173 0.000 1.170 172 W CA 0.434 57.913 57.345 0.224 0.000 1.712 172 W CB 0.215 29.836 29.460 0.268 0.000 1.068 172 W HN 0.189 nan 8.180 nan 0.000 0.592 173 G N 1.564 110.541 108.800 0.295 0.000 2.582 173 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.288 173 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.288 173 G C 1.030 176.054 174.900 0.207 0.000 1.247 173 G CA 1.550 46.769 45.100 0.198 0.000 0.972 173 G HN 0.311 nan 8.290 nan 0.000 0.557 174 T N -1.110 113.536 114.554 0.153 0.000 3.098 174 T HA 0.087 4.437 4.350 -0.000 0.000 0.266 174 T C 1.862 176.643 174.700 0.135 0.000 1.145 174 T CA 1.857 64.031 62.100 0.122 0.000 1.092 174 T CB -0.138 68.777 68.868 0.078 0.000 0.908 174 T HN 0.687 nan 8.240 nan 0.000 0.526 175 K N 0.362 120.880 120.400 0.197 0.000 2.283 175 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 175 K C 0.302 177.052 176.600 0.250 0.000 1.048 175 K CA 0.345 56.740 56.287 0.179 0.000 0.948 175 K CB -0.042 32.597 32.500 0.233 0.000 0.742 175 K HN 0.385 nan 8.250 nan 0.000 0.458 176 I N 3.079 123.810 120.570 0.267 0.000 2.363 176 I HA 0.026 4.196 4.170 -0.000 0.000 0.292 176 I C 0.348 176.551 176.117 0.145 0.000 1.075 176 I CA 0.138 61.571 61.300 0.221 0.000 1.333 176 I CB 0.230 38.356 38.000 0.210 0.000 1.415 176 I HN -0.028 nan 8.210 nan 0.000 0.502 177 K N 4.667 125.142 120.400 0.125 0.000 2.210 177 K HA 0.286 4.606 4.320 -0.000 0.000 0.236 177 K C 0.466 177.107 176.600 0.068 0.000 1.016 177 K CA -0.778 55.557 56.287 0.081 0.000 0.913 177 K CB 0.997 33.534 32.500 0.062 0.000 1.141 177 K HN 0.244 nan 8.250 nan 0.000 0.462 178 D N 0.820 121.250 120.400 0.050 0.000 2.218 178 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 178 D C 0.900 177.224 176.300 0.040 0.000 0.976 178 D CA 1.050 55.075 54.000 0.043 0.000 0.853 178 D CB 0.058 40.878 40.800 0.033 0.000 0.939 178 D HN 0.583 nan 8.370 nan 0.000 0.481 179 A N -0.463 122.380 122.820 0.038 0.000 2.411 179 A HA 0.289 4.609 4.320 -0.000 0.000 0.251 179 A C 0.451 178.063 177.584 0.046 0.000 1.317 179 A CA -0.036 52.021 52.037 0.034 0.000 0.904 179 A CB -0.353 18.656 19.000 0.014 0.000 0.993 179 A HN 0.087 nan 8.150 nan 0.000 0.504 180 M N -0.504 119.130 119.600 0.055 0.000 2.602 180 M HA 0.622 5.102 4.480 -0.000 0.000 0.312 180 M C -0.939 175.389 176.300 0.046 0.000 1.181 180 M CA -0.437 54.896 55.300 0.055 0.000 0.910 180 M CB 2.563 35.204 32.600 0.069 0.000 1.723 180 M HN 0.237 nan 8.290 nan 0.000 0.459 181 I N 0.824 121.422 120.570 0.048 0.000 2.656 181 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 181 I C -1.427 174.734 176.117 0.074 0.000 1.144 181 I CA -0.444 60.884 61.300 0.047 0.000 1.038 181 I CB 1.369 39.387 38.000 0.031 0.000 1.244 181 I HN 0.760 nan 8.210 nan 0.000 0.420 182 c N 5.932 124.562 118.600 0.051 0.000 2.365 182 c HA 0.994 5.564 4.570 -0.000 0.000 0.349 182 c C 0.293 174.409 174.090 0.044 0.000 1.191 182 c CA -0.228 56.142 56.329 0.069 0.000 2.114 182 c CB 0.675 43.212 42.510 0.045 0.000 2.367 182 c HN 0.854 nan 8.230 nan 0.000 0.530 183 A N 1.297 124.169 122.820 0.088 0.000 2.589 183 A HA 0.926 5.246 4.320 -0.000 0.000 0.296 183 A C -0.155 177.459 177.584 0.050 0.000 1.062 183 A CA 0.425 52.456 52.037 -0.010 0.000 0.686 183 A CB 0.937 19.795 19.000 -0.236 0.000 1.282 183 A HN 2.485 nan 8.150 nan 0.000 0.404 184 G N -0.051 108.747 108.800 -0.004 0.000 2.408 184 G HA2 0.528 4.487 3.960 -0.000 0.000 0.204 184 G HA3 0.528 4.487 3.960 -0.000 0.000 0.204 184 G C 0.780 175.654 174.900 -0.044 0.000 1.186 184 G CA 1.440 46.538 45.100 -0.002 0.000 1.139 184 G HN 2.652 nan 8.290 nan 0.000 0.563 185 A N -1.940 120.840 122.820 -0.066 0.000 2.860 185 A HA 0.111 4.431 4.320 -0.000 0.000 0.267 185 A C 1.619 179.186 177.584 -0.028 0.000 1.421 185 A CA 2.694 54.674 52.037 -0.095 0.000 0.831 185 A CB -2.148 16.723 19.000 -0.216 0.000 1.041 185 A HN 2.623 nan 8.150 nan 0.000 0.623 186 S N -2.647 113.046 115.700 -0.013 0.000 2.629 186 S HA 0.511 4.981 4.470 -0.000 0.000 0.236 186 S C 1.706 176.309 174.600 0.006 0.000 1.010 186 S CA 1.056 59.257 58.200 0.001 0.000 0.981 186 S CB 0.565 63.766 63.200 0.001 0.000 0.919 186 S HN 2.457 nan 8.310 nan 0.000 0.514 187 G N 0.540 109.343 108.800 0.005 0.000 2.192 187 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.193 187 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.193 187 G C -0.005 174.900 174.900 0.009 0.000 0.999 187 G CA 0.024 45.129 45.100 0.008 0.000 0.659 187 G HN 1.586 nan 8.290 nan 0.000 0.503 188 V N -2.699 117.220 119.914 0.010 0.000 3.160 188 V HA 0.990 5.110 4.120 -0.000 0.000 0.310 188 V C -0.339 175.767 176.094 0.019 0.000 1.181 188 V CA -0.123 62.186 62.300 0.014 0.000 1.047 188 V CB 1.892 33.723 31.823 0.014 0.000 1.068 188 V HN 1.560 nan 8.190 nan 0.000 0.441 189 S N 0.640 116.355 115.700 0.025 0.000 2.542 189 S HA 0.602 5.072 4.470 -0.000 0.000 0.276 189 S C -0.500 174.119 174.600 0.031 0.000 1.148 189 S CA -0.230 57.988 58.200 0.031 0.000 0.886 189 S CB 1.879 65.093 63.200 0.022 0.000 1.109 189 S HN 1.288 nan 8.310 nan 0.000 0.458 190 S N 1.846 117.567 115.700 0.036 0.000 2.600 190 S HA 0.641 5.111 4.470 -0.000 0.000 0.265 190 S C -0.052 174.540 174.600 -0.013 0.000 1.325 190 S CA -0.296 57.913 58.200 0.016 0.000 1.002 190 S CB 0.957 64.150 63.200 -0.012 0.000 0.921 190 S HN 0.867 nan 8.310 nan 0.000 0.554 191 c N 1.111 119.702 118.600 -0.014 0.000 3.316 191 c HA 0.568 5.138 4.570 -0.000 0.000 0.360 191 c C -1.007 173.076 174.090 -0.011 0.000 1.560 191 c CA -0.898 55.426 56.329 -0.008 0.000 1.229 191 c CB 0.735 43.248 42.510 0.004 0.000 1.823 191 c HN 0.853 nan 8.230 nan 0.000 0.440 192 M N 2.173 121.772 119.600 -0.002 0.000 2.261 192 M HA 0.361 4.841 4.480 -0.000 0.000 0.350 192 M C 1.300 177.598 176.300 -0.003 0.000 1.343 192 M CA 2.200 57.499 55.300 -0.002 0.000 1.003 192 M CB -0.206 32.395 32.600 0.003 0.000 1.848 192 M HN 1.155 nan 8.290 nan 0.000 0.456 193 G N 1.537 110.334 108.800 -0.005 0.000 2.254 193 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.225 193 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.225 193 G C 0.801 175.699 174.900 -0.003 0.000 1.003 193 G CA 0.131 45.229 45.100 -0.003 0.000 0.622 193 G HN 0.646 nan 8.290 nan 0.000 0.507 194 D N 1.070 121.466 120.400 -0.006 0.000 2.323 194 D HA 0.177 4.817 4.640 -0.000 0.000 0.209 194 D C 1.417 177.714 176.300 -0.005 0.000 0.973 194 D CA 0.770 54.769 54.000 -0.003 0.000 0.874 194 D CB 0.038 40.837 40.800 -0.001 0.000 0.930 194 D HN 0.358 nan 8.370 nan 0.000 0.521 195 S N -0.596 115.094 115.700 -0.016 0.000 2.573 195 S HA 0.246 4.716 4.470 -0.000 0.000 0.297 195 S C 1.542 176.143 174.600 0.002 0.000 1.280 195 S CA 0.914 59.103 58.200 -0.018 0.000 1.061 195 S CB 0.830 64.021 63.200 -0.015 0.000 0.812 195 S HN 0.487 nan 8.310 nan 0.000 0.500 196 G N 2.246 111.053 108.800 0.011 0.000 2.253 196 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.251 196 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.251 196 G C 0.472 175.394 174.900 0.037 0.000 0.998 196 G CA 0.068 45.184 45.100 0.026 0.000 0.621 196 G HN 1.134 nan 8.290 nan 0.000 0.524 197 G N 0.870 109.691 108.800 0.036 0.000 2.653 197 G HA2 0.591 4.551 3.960 -0.000 0.000 0.265 197 G HA3 0.591 4.551 3.960 -0.000 0.000 0.265 197 G C -1.895 173.043 174.900 0.062 0.000 1.237 197 G CA -0.092 45.031 45.100 0.039 0.000 0.946 197 G HN 0.418 nan 8.290 nan 0.000 0.522 198 P HA 0.389 nan 4.420 nan 0.000 0.287 198 P C -1.197 176.119 177.300 0.027 0.000 1.270 198 P CA -0.655 62.467 63.100 0.037 0.000 0.844 198 P CB 2.013 33.714 31.700 0.002 0.000 1.068 199 L N 3.839 125.061 121.223 -0.000 0.000 2.377 199 L HA 0.434 4.774 4.340 -0.000 0.000 0.270 199 L C -0.898 175.948 176.870 -0.039 0.000 0.991 199 L CA -0.825 53.952 54.840 -0.104 0.000 0.851 199 L CB 1.156 43.017 42.059 -0.329 0.000 1.218 199 L HN 0.218 nan 8.230 nan 0.000 0.420 200 V N 1.432 121.350 119.914 0.007 0.000 2.715 200 V HA 0.794 4.914 4.120 -0.000 0.000 0.310 200 V C -0.330 175.937 176.094 0.288 0.000 1.054 200 V CA -0.628 61.758 62.300 0.144 0.000 0.928 200 V CB 1.316 33.250 31.823 0.184 0.000 1.007 200 V HN 0.813 nan 8.190 nan 0.000 0.437 201 C N 3.243 122.703 119.300 0.266 0.000 2.563 201 C HA 0.596 5.056 4.460 -0.000 0.000 0.314 201 C C 0.051 175.046 174.990 0.009 0.000 1.199 201 C CA -0.854 58.264 59.018 0.167 0.000 1.564 201 C CB 1.323 29.087 27.740 0.041 0.000 2.173 201 C HN 1.059 nan 8.230 nan 0.000 0.485 202 K N 2.124 122.324 120.400 -0.334 0.000 2.312 202 K HA 0.360 4.679 4.320 -0.000 0.000 0.287 202 K C -0.493 175.913 176.600 -0.324 0.000 1.062 202 K CA 0.093 55.988 56.287 -0.654 0.000 0.934 202 K CB 0.312 32.169 32.500 -1.071 0.000 1.027 202 K HN 0.588 nan 8.250 nan 0.000 0.478 203 K N 3.825 124.082 120.400 -0.239 0.000 2.463 203 K HA 0.227 4.547 4.320 -0.000 0.000 0.255 203 K C -0.864 175.656 176.600 -0.133 0.000 0.942 203 K CA -0.377 55.824 56.287 -0.144 0.000 0.814 203 K CB 0.804 33.255 32.500 -0.082 0.000 1.122 203 K HN 0.650 nan 8.250 nan 0.000 0.425 204 N N 3.347 121.977 118.700 -0.116 0.000 2.735 204 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 204 N C 0.442 175.885 175.510 -0.111 0.000 1.083 204 N CA 1.641 54.635 53.050 -0.094 0.000 0.703 204 N CB -1.126 37.323 38.487 -0.064 0.000 1.005 204 N HN 1.087 nan 8.380 nan 0.000 0.550 205 G N -2.383 106.318 108.800 -0.165 0.000 2.199 205 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.254 205 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.254 205 G C 0.105 174.875 174.900 -0.217 0.000 0.982 205 G CA 0.768 45.760 45.100 -0.180 0.000 0.632 205 G HN 1.215 nan 8.290 nan 0.000 0.529 206 A N -0.679 122.015 122.820 -0.209 0.000 2.350 206 A HA 0.679 4.999 4.320 -0.000 0.000 0.324 206 A C -0.442 177.024 177.584 -0.196 0.000 1.118 206 A CA -0.685 51.261 52.037 -0.152 0.000 0.783 206 A CB 0.797 19.773 19.000 -0.040 0.000 1.236 206 A HN 0.618 nan 8.150 nan 0.000 0.457 207 W N 1.617 122.912 121.300 -0.008 0.000 2.356 207 W HA 0.434 5.094 4.660 -0.000 0.000 0.311 207 W C 0.140 176.653 176.519 -0.009 0.000 1.328 207 W CA 0.574 57.913 57.345 -0.010 0.000 1.251 207 W CB 1.225 30.679 29.460 -0.010 0.000 1.280 207 W HN 0.571 nan 8.180 nan 0.000 0.524 208 T N 4.640 119.316 114.554 0.204 0.000 2.829 208 T HA 0.293 4.643 4.350 -0.000 0.000 0.280 208 T C -0.847 173.925 174.700 0.120 0.000 0.999 208 T CA -0.824 61.347 62.100 0.120 0.000 0.983 208 T CB 1.205 70.105 68.868 0.053 0.000 0.968 208 T HN 0.145 nan 8.240 nan 0.000 0.446 209 L N 4.846 126.122 121.223 0.089 0.000 2.407 209 L HA 0.258 4.598 4.340 -0.000 0.000 0.282 209 L C 0.754 177.656 176.870 0.053 0.000 1.110 209 L CA 0.514 55.396 54.840 0.070 0.000 0.863 209 L CB 0.079 42.176 42.059 0.064 0.000 1.207 209 L HN 0.587 nan 8.230 nan 0.000 0.454 210 V N 4.200 124.136 119.914 0.037 0.000 2.949 210 V HA 0.432 4.552 4.120 -0.000 0.000 0.245 210 V C 1.037 177.139 176.094 0.012 0.000 1.086 210 V CA 0.829 63.139 62.300 0.016 0.000 1.097 210 V CB 0.117 31.935 31.823 -0.008 0.000 0.762 210 V HN 0.845 nan 8.190 nan 0.000 0.470 211 G N -0.684 108.119 108.800 0.007 0.000 2.690 211 G HA2 0.702 4.662 3.960 -0.000 0.000 0.291 211 G HA3 0.702 4.662 3.960 -0.000 0.000 0.291 211 G C -1.688 173.286 174.900 0.122 0.000 1.403 211 G CA -0.555 44.580 45.100 0.058 0.000 0.864 211 G HN 0.032 nan 8.290 nan 0.000 0.480 212 I N 0.913 121.592 120.570 0.181 0.000 2.436 212 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 212 I C 0.127 176.353 176.117 0.181 0.000 1.010 212 I CA -1.009 60.384 61.300 0.156 0.000 1.098 212 I CB 2.244 40.301 38.000 0.095 0.000 1.266 212 I HN 0.154 nan 8.210 nan 0.000 0.434 213 V N 5.428 125.441 119.914 0.165 0.000 2.539 213 V HA -0.060 4.060 4.120 -0.000 0.000 0.300 213 V C 0.835 176.847 176.094 -0.137 0.000 1.019 213 V CA 0.787 63.043 62.300 -0.073 0.000 1.160 213 V CB 0.633 32.439 31.823 -0.029 0.000 0.901 213 V HN 0.972 nan 8.190 nan 0.000 0.481 214 S N 4.888 120.418 115.700 -0.283 0.000 3.200 214 S HA 0.377 4.847 4.470 -0.000 0.000 0.209 214 S C -0.033 174.562 174.600 -0.008 0.000 0.869 214 S CA 0.033 58.177 58.200 -0.092 0.000 0.820 214 S CB 0.536 63.733 63.200 -0.005 0.000 0.834 214 S HN 0.887 nan 8.310 nan 0.000 0.622 215 W N -0.277 120.825 121.300 -0.330 0.000 2.961 215 W HA 0.651 5.311 4.660 -0.000 0.000 0.368 215 W C -0.200 176.097 176.519 -0.371 0.000 1.213 215 W CA -0.397 56.762 57.345 -0.310 0.000 1.173 215 W CB 0.252 29.534 29.460 -0.297 0.000 1.487 215 W HN 0.581 nan 8.180 nan 0.000 0.585 216 G N 0.315 109.081 108.800 -0.056 0.000 2.393 216 G HA2 0.327 4.287 3.960 -0.000 0.000 0.264 216 G HA3 0.327 4.287 3.960 -0.000 0.000 0.264 216 G C -1.141 173.853 174.900 0.156 0.000 1.221 216 G CA -0.142 44.833 45.100 -0.208 0.000 0.912 216 G HN 0.861 nan 8.290 nan 0.000 0.483 217 S N 0.040 115.943 115.700 0.338 0.000 2.546 217 S HA 0.302 4.772 4.470 -0.000 0.000 0.290 217 S C 1.909 176.640 174.600 0.219 0.000 1.290 217 S CA 0.861 59.300 58.200 0.399 0.000 1.069 217 S CB 0.747 64.109 63.200 0.271 0.000 0.846 217 S HN 1.732 nan 8.310 nan 0.000 0.495 218 S N 2.918 118.746 115.700 0.214 0.000 2.440 218 S HA -0.112 4.358 4.470 -0.000 0.000 0.238 218 S C 1.427 176.081 174.600 0.089 0.000 1.010 218 S CA 1.262 59.538 58.200 0.127 0.000 0.972 218 S CB -0.907 62.362 63.200 0.115 0.000 0.774 218 S HN 1.016 nan 8.310 nan 0.000 0.501 219 T N -3.183 111.427 114.554 0.094 0.000 3.129 219 T HA 0.316 4.666 4.350 -0.000 0.000 0.267 219 T C 0.555 175.289 174.700 0.057 0.000 1.018 219 T CA 0.117 62.255 62.100 0.064 0.000 0.903 219 T CB -1.147 67.755 68.868 0.056 0.000 1.067 219 T HN 0.456 nan 8.240 nan 0.000 0.549 220 c N 2.031 120.672 118.600 0.068 0.000 4.235 220 c HA -0.143 4.427 4.570 -0.000 0.000 0.301 220 c C 1.007 175.124 174.090 0.046 0.000 1.409 220 c CA 0.295 56.655 56.329 0.051 0.000 2.024 220 c CB -3.357 39.172 42.510 0.031 0.000 1.286 220 c HN 0.913 nan 8.230 nan 0.000 0.746 221 S N 0.860 116.595 115.700 0.058 0.000 2.537 221 S HA 0.313 4.783 4.470 -0.000 0.000 0.286 221 S C 1.475 176.091 174.600 0.026 0.000 1.299 221 S CA 0.643 58.867 58.200 0.040 0.000 1.067 221 S CB 0.837 64.061 63.200 0.041 0.000 0.864 221 S HN 0.988 nan 8.310 nan 0.000 0.494 222 T N 1.244 115.808 114.554 0.017 0.000 3.160 222 T HA -0.000 4.350 4.350 -0.000 0.000 0.257 222 T C 1.381 176.080 174.700 -0.001 0.000 1.147 222 T CA 0.715 62.820 62.100 0.009 0.000 1.064 222 T CB -0.396 68.478 68.868 0.011 0.000 0.949 222 T HN 0.673 nan 8.240 nan 0.000 0.526 223 S N -0.218 115.482 115.700 0.000 0.000 2.540 223 S HA 0.236 4.706 4.470 -0.000 0.000 0.218 223 S C 0.414 174.988 174.600 -0.043 0.000 0.977 223 S CA -0.626 57.576 58.200 0.002 0.000 0.918 223 S CB -0.039 63.179 63.200 0.031 0.000 0.806 223 S HN 0.384 nan 8.310 nan 0.000 0.496 224 T N 4.927 119.428 114.554 -0.088 0.000 2.829 224 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 224 T C -3.057 171.521 174.700 -0.204 0.000 0.999 224 T CA -1.621 60.347 62.100 -0.221 0.000 0.983 224 T CB 1.879 70.700 68.868 -0.078 0.000 0.968 224 T HN 0.102 nan 8.240 nan 0.000 0.446 225 P HA 0.321 nan 4.420 nan 0.000 0.279 225 P C 0.117 177.440 177.300 0.038 0.000 1.239 225 P CA -0.261 62.754 63.100 -0.142 0.000 0.789 225 P CB 0.571 32.132 31.700 -0.231 0.000 0.933 226 G N 1.396 110.197 108.800 0.001 0.000 2.507 226 G HA2 0.475 4.435 3.960 -0.000 0.000 0.271 226 G HA3 0.475 4.435 3.960 -0.000 0.000 0.271 226 G C -0.810 173.882 174.900 -0.347 0.000 1.189 226 G CA -0.471 44.516 45.100 -0.188 0.000 0.859 226 G HN 0.358 nan 8.290 nan 0.000 0.542 227 V N 1.226 120.621 119.914 -0.864 0.000 2.459 227 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 227 V C -1.060 174.535 176.094 -0.832 0.000 1.029 227 V CA -0.705 61.063 62.300 -0.887 0.000 0.874 227 V CB 0.850 31.617 31.823 -1.760 0.000 0.985 227 V HN 0.613 nan 8.190 nan 0.000 0.438 228 Y N 1.574 121.702 120.300 -0.286 0.000 2.524 228 Y HA 0.746 5.296 4.550 -0.000 0.000 0.344 228 Y C 0.518 176.370 175.900 -0.080 0.000 1.012 228 Y CA -1.035 56.978 58.100 -0.146 0.000 1.068 228 Y CB 1.711 40.113 38.460 -0.096 0.000 1.249 228 Y HN 0.728 nan 8.280 nan 0.000 0.468 229 A N 2.531 125.413 122.820 0.103 0.000 2.450 229 A HA 0.312 4.632 4.320 -0.000 0.000 0.255 229 A C 0.265 177.900 177.584 0.085 0.000 1.096 229 A CA -0.525 51.558 52.037 0.076 0.000 0.778 229 A CB -0.010 19.025 19.000 0.058 0.000 1.031 229 A HN 0.807 nan 8.150 nan 0.000 0.494 230 R N 3.423 123.962 120.500 0.064 0.000 2.248 230 R HA 0.266 4.606 4.340 -0.000 0.000 0.337 230 R C 0.440 176.773 176.300 0.055 0.000 1.085 230 R CA -0.322 55.811 56.100 0.055 0.000 0.934 230 R CB 0.228 30.555 30.300 0.045 0.000 1.034 230 R HN 0.568 nan 8.270 nan 0.000 0.465 231 V N 3.230 123.180 119.914 0.060 0.000 2.407 231 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 231 V C 2.331 178.465 176.094 0.067 0.000 1.055 231 V CA 2.375 64.717 62.300 0.070 0.000 1.049 231 V CB -0.622 31.243 31.823 0.069 0.000 0.662 231 V HN 0.930 nan 8.190 nan 0.000 0.455 232 T N -0.946 113.639 114.554 0.052 0.000 2.849 232 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 232 T C 1.706 176.437 174.700 0.053 0.000 1.066 232 T CA 1.401 63.530 62.100 0.047 0.000 1.130 232 T CB -0.376 68.513 68.868 0.035 0.000 0.864 232 T HN 0.501 nan 8.240 nan 0.000 0.481 233 A N 0.500 123.351 122.820 0.052 0.000 2.218 233 A HA 0.528 4.848 4.320 -0.000 0.000 0.209 233 A C 1.948 179.571 177.584 0.065 0.000 1.168 233 A CA 0.208 52.275 52.037 0.050 0.000 0.804 233 A CB -0.330 18.692 19.000 0.037 0.000 0.834 233 A HN 0.569 nan 8.150 nan 0.000 0.482 234 L N -1.910 119.366 121.223 0.089 0.000 2.920 234 L HA 0.185 4.525 4.340 -0.000 0.000 0.257 234 L C 1.822 178.826 176.870 0.223 0.000 1.150 234 L CA 0.021 54.947 54.840 0.142 0.000 0.959 234 L CB 0.487 42.613 42.059 0.112 0.000 1.321 234 L HN 0.132 nan 8.230 nan 0.000 0.555 235 V N 0.727 120.730 119.914 0.149 0.000 2.515 235 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 235 V C 1.849 178.012 176.094 0.115 0.000 1.058 235 V CA 2.210 64.586 62.300 0.127 0.000 1.064 235 V CB -0.272 31.598 31.823 0.079 0.000 0.675 235 V HN 0.563 nan 8.190 nan 0.000 0.461 236 N N -1.232 117.542 118.700 0.122 0.000 2.166 236 N HA -0.236 4.504 4.740 -0.000 0.000 0.186 236 N C 1.572 177.158 175.510 0.127 0.000 1.019 236 N CA 1.629 54.739 53.050 0.099 0.000 0.856 236 N CB -0.302 38.242 38.487 0.094 0.000 0.993 236 N HN 0.765 nan 8.380 nan 0.000 0.426 237 W N 1.607 122.914 121.300 0.011 0.000 2.381 237 W HA -0.073 4.587 4.660 0.000 0.000 0.301 237 W C 1.720 178.245 176.519 0.010 0.000 1.205 237 W CA 0.649 58.000 57.345 0.011 0.000 1.285 237 W CB -0.423 29.044 29.460 0.011 0.000 1.133 237 W HN -0.254 nan 8.180 nan 0.000 0.521 238 V N 1.414 121.317 119.914 -0.018 0.000 2.287 238 V HA -0.373 3.747 4.120 -0.000 0.000 0.248 238 V C 2.628 178.558 176.094 -0.274 0.000 1.053 238 V CA 2.465 64.600 62.300 -0.276 0.000 1.027 238 V CB -1.160 30.660 31.823 -0.004 0.000 0.646 238 V HN 0.376 nan 8.190 nan 0.000 0.447 239 Q N -0.531 119.193 119.800 -0.128 0.000 2.084 239 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 239 Q C 2.336 178.253 176.000 -0.138 0.000 0.978 239 Q CA 1.738 57.480 55.803 -0.101 0.000 0.844 239 Q CB -0.122 28.592 28.738 -0.039 0.000 0.898 239 Q HN 0.615 nan 8.270 nan 0.000 0.426 240 Q N -0.339 119.367 119.800 -0.156 0.000 2.084 240 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 240 Q C 2.100 177.965 176.000 -0.226 0.000 0.978 240 Q CA 1.915 57.628 55.803 -0.149 0.000 0.844 240 Q CB -0.457 28.221 28.738 -0.100 0.000 0.898 240 Q HN 0.426 nan 8.270 nan 0.000 0.426 241 T N 1.617 115.920 114.554 -0.418 0.000 2.746 241 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 241 T C 1.931 176.469 174.700 -0.268 0.000 1.039 241 T CA 0.814 62.652 62.100 -0.436 0.000 1.142 241 T CB -0.148 68.231 68.868 -0.815 0.000 0.866 241 T HN 0.030 nan 8.240 nan 0.000 0.444 242 L N 1.039 122.117 121.223 -0.241 0.000 2.056 242 L HA 0.145 4.485 4.340 -0.000 0.000 0.207 242 L C 2.760 179.567 176.870 -0.106 0.000 1.078 242 L CA 1.347 56.097 54.840 -0.150 0.000 0.749 242 L CB -1.059 40.926 42.059 -0.124 0.000 0.901 242 L HN 0.231 nan 8.230 nan 0.000 0.433 243 A N -0.938 121.820 122.820 -0.103 0.000 1.972 243 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 243 A C 2.251 179.797 177.584 -0.063 0.000 1.169 243 A CA 1.598 53.593 52.037 -0.071 0.000 0.635 243 A CB -0.646 18.317 19.000 -0.062 0.000 0.810 243 A HN 0.363 nan 8.150 nan 0.000 0.446 244 A N -1.261 121.513 122.820 -0.077 0.000 2.308 244 A HA 0.273 4.593 4.320 -0.000 0.000 0.217 244 A C 0.698 178.250 177.584 -0.053 0.000 1.216 244 A CA -0.134 51.868 52.037 -0.058 0.000 0.864 244 A CB -0.007 18.959 19.000 -0.058 0.000 0.902 244 A HN 0.513 nan 8.150 nan 0.000 0.499 245 N N 0.000 118.661 118.700 -0.064 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 245 N CB 0.000 38.451 38.487 -0.061 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667