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 2gct_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 68.869 68.868 0.002 0.000 0.612 152 P HA 0.519 nan 4.420 nan 0.000 0.274 152 P C -0.293 177.006 177.300 -0.003 0.000 1.231 152 P CA -0.144 62.955 63.100 -0.002 0.000 0.790 152 P CB 0.857 32.555 31.700 -0.003 0.000 0.951 153 D N 0.351 120.749 120.400 -0.004 0.000 2.183 153 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 153 D C 0.424 176.720 176.300 -0.006 0.000 0.962 153 D CA 1.014 55.011 54.000 -0.004 0.000 0.849 153 D CB 0.164 40.962 40.800 -0.004 0.000 0.978 153 D HN 0.312 nan 8.370 nan 0.000 0.488 154 R N 0.556 121.052 120.500 -0.007 0.000 2.404 154 R HA 0.344 4.683 4.340 -0.000 0.000 0.291 154 R C -0.338 175.954 176.300 -0.013 0.000 1.025 154 R CA -0.790 55.304 56.100 -0.010 0.000 0.991 154 R CB 0.874 31.168 30.300 -0.010 0.000 1.053 154 R HN -0.057 nan 8.270 nan 0.000 0.479 155 L N 2.700 123.912 121.223 -0.017 0.000 2.559 155 L HA -0.034 4.306 4.340 -0.000 0.000 0.274 155 L C -0.438 176.417 176.870 -0.025 0.000 1.205 155 L CA 1.080 55.906 54.840 -0.022 0.000 0.907 155 L CB 0.228 42.269 42.059 -0.030 0.000 1.153 155 L HN 0.480 nan 8.230 nan 0.000 0.490 156 Q N 4.848 124.634 119.800 -0.023 0.000 2.248 156 Q HA 0.488 4.827 4.340 -0.000 0.000 0.263 156 Q C -0.976 175.004 176.000 -0.033 0.000 1.007 156 Q CA -0.577 55.213 55.803 -0.023 0.000 0.877 156 Q CB 2.025 30.755 28.738 -0.013 0.000 1.315 156 Q HN 0.775 nan 8.270 nan 0.000 0.454 157 Q N -1.055 118.725 119.800 -0.034 0.000 2.462 157 Q HA 0.876 5.216 4.340 -0.000 0.000 0.285 157 Q C -1.880 174.101 176.000 -0.032 0.000 1.035 157 Q CA -1.125 54.649 55.803 -0.048 0.000 0.799 157 Q CB 2.224 30.917 28.738 -0.074 0.000 1.452 157 Q HN 0.571 nan 8.270 nan 0.000 0.404 158 A N 0.989 123.789 122.820 -0.034 0.000 2.566 158 A HA 0.649 4.969 4.320 -0.000 0.000 0.297 158 A C -1.185 176.387 177.584 -0.019 0.000 1.059 158 A CA -0.672 51.355 52.037 -0.018 0.000 0.691 158 A CB 2.252 21.250 19.000 -0.003 0.000 1.282 158 A HN 0.571 nan 8.150 nan 0.000 0.401 159 S N 0.840 116.536 115.700 -0.006 0.000 2.537 159 S HA 0.746 5.215 4.470 -0.000 0.000 0.275 159 S C -0.268 174.332 174.600 -0.000 0.000 1.272 159 S CA -0.277 57.926 58.200 0.005 0.000 1.050 159 S CB 0.219 63.430 63.200 0.019 0.000 0.961 159 S HN 1.192 nan 8.310 nan 0.000 0.496 160 L N 1.189 122.407 121.223 -0.009 0.000 2.582 160 L HA 0.789 5.129 4.340 -0.000 0.000 0.257 160 L C -3.050 173.805 176.870 -0.026 0.000 0.974 160 L CA -1.972 52.858 54.840 -0.015 0.000 0.851 160 L CB 1.639 43.687 42.059 -0.018 0.000 1.424 160 L HN 0.347 nan 8.230 nan 0.000 0.412 161 P HA 0.486 nan 4.420 nan 0.000 0.282 161 P C -0.968 176.309 177.300 -0.038 0.000 1.259 161 P CA -0.564 62.523 63.100 -0.022 0.000 0.826 161 P CB 1.590 33.284 31.700 -0.009 0.000 1.064 162 L N 1.327 122.528 121.223 -0.036 0.000 2.397 162 L HA 0.356 4.696 4.340 -0.000 0.000 0.271 162 L C 0.609 177.472 176.870 -0.011 0.000 1.148 162 L CA -0.514 54.303 54.840 -0.038 0.000 0.825 162 L CB -0.014 42.022 42.059 -0.039 0.000 1.117 162 L HN 0.181 nan 8.230 nan 0.000 0.456 163 L N 1.135 122.358 121.223 -0.000 0.000 2.304 163 L HA 0.536 4.875 4.340 -0.000 0.000 0.268 163 L C 0.311 177.201 176.870 0.034 0.000 1.010 163 L CA -0.738 54.116 54.840 0.024 0.000 0.813 163 L CB 1.975 44.056 42.059 0.036 0.000 1.315 163 L HN 0.671 nan 8.230 nan 0.000 0.445 164 S N -0.898 114.831 115.700 0.048 0.000 2.632 164 S HA 0.218 4.688 4.470 -0.000 0.000 0.271 164 S C 0.474 175.116 174.600 0.070 0.000 1.260 164 S CA -0.717 57.513 58.200 0.050 0.000 1.010 164 S CB 1.356 64.584 63.200 0.046 0.000 0.965 164 S HN 0.560 nan 8.310 nan 0.000 0.534 165 N N 1.443 120.183 118.700 0.067 0.000 2.120 165 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 165 N C 1.691 177.260 175.510 0.098 0.000 1.024 165 N CA 1.806 54.906 53.050 0.084 0.000 0.852 165 N CB -1.001 37.528 38.487 0.070 0.000 1.003 165 N HN 0.765 nan 8.380 nan 0.000 0.424 166 T N 0.207 114.808 114.554 0.078 0.000 2.720 166 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 166 T C 1.681 176.433 174.700 0.087 0.000 1.037 166 T CA 1.531 63.675 62.100 0.074 0.000 1.144 166 T CB -0.428 68.472 68.868 0.053 0.000 0.864 166 T HN 0.335 nan 8.240 nan 0.000 0.444 167 N N -0.008 118.750 118.700 0.097 0.000 2.300 167 N HA -0.043 4.696 4.740 -0.000 0.000 0.179 167 N C 1.977 177.617 175.510 0.216 0.000 1.016 167 N CA 0.713 53.837 53.050 0.122 0.000 0.876 167 N CB -0.723 37.833 38.487 0.115 0.000 0.979 167 N HN 0.366 nan 8.380 nan 0.000 0.432 168 c N 0.861 119.587 118.600 0.211 0.000 2.413 168 c HA 0.002 4.572 4.570 -0.000 0.000 0.276 168 c C 2.168 176.459 174.090 0.334 0.000 1.248 168 c CA 0.934 57.432 56.329 0.281 0.000 1.742 168 c CB -0.959 41.676 42.510 0.208 0.000 2.017 168 c HN 0.460 nan 8.230 nan 0.000 0.481 169 K N 0.336 120.873 120.400 0.228 0.000 2.360 169 K HA -0.127 4.193 4.320 -0.000 0.000 0.201 169 K C 1.908 178.581 176.600 0.122 0.000 1.046 169 K CA 1.133 57.538 56.287 0.195 0.000 0.940 169 K CB -0.069 32.516 32.500 0.142 0.000 0.748 169 K HN 0.574 nan 8.250 nan 0.000 0.465 170 K N -0.635 119.808 120.400 0.072 0.000 2.288 170 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 170 K C 1.258 177.715 176.600 -0.238 0.000 1.048 170 K CA 1.118 57.341 56.287 -0.106 0.000 0.956 170 K CB 0.071 32.431 32.500 -0.232 0.000 0.746 170 K HN 0.215 nan 8.250 nan 0.000 0.461 171 Y N -1.882 118.339 120.300 -0.132 0.000 2.353 171 Y HA -0.027 4.523 4.550 0.000 0.000 0.294 171 Y C 1.373 176.984 175.900 -0.483 0.000 1.135 171 Y CA 0.567 58.438 58.100 -0.383 0.000 1.176 171 Y CB 0.184 38.293 38.460 -0.586 0.000 1.124 171 Y HN 0.054 nan 8.280 nan 0.000 0.537 172 W N -0.175 121.283 121.300 0.263 0.000 3.127 172 W HA 0.394 5.054 4.660 0.000 0.000 0.344 172 W C 1.513 178.145 176.519 0.188 0.000 1.151 172 W CA 0.406 57.898 57.345 0.244 0.000 1.765 172 W CB 0.108 29.743 29.460 0.291 0.000 1.085 172 W HN 0.198 nan 8.180 nan 0.000 0.596 173 G N 1.609 110.587 108.800 0.296 0.000 2.614 173 G HA2 -0.519 3.441 3.960 -0.000 0.000 0.303 173 G HA3 -0.519 3.441 3.960 -0.000 0.000 0.303 173 G C 1.101 176.129 174.900 0.213 0.000 1.270 173 G CA 1.837 47.057 45.100 0.200 0.000 0.988 173 G HN 0.322 nan 8.290 nan 0.000 0.551 174 T N -1.087 113.563 114.554 0.160 0.000 3.098 174 T HA 0.100 4.450 4.350 -0.000 0.000 0.266 174 T C 1.941 176.725 174.700 0.139 0.000 1.145 174 T CA 1.935 64.111 62.100 0.126 0.000 1.092 174 T CB -0.145 68.771 68.868 0.081 0.000 0.908 174 T HN 0.643 nan 8.240 nan 0.000 0.526 175 K N 0.190 120.711 120.400 0.202 0.000 2.288 175 K HA 0.117 4.436 4.320 -0.000 0.000 0.201 175 K C 0.216 176.986 176.600 0.283 0.000 1.048 175 K CA 0.327 56.730 56.287 0.195 0.000 0.956 175 K CB -0.000 32.658 32.500 0.264 0.000 0.746 175 K HN 0.376 nan 8.250 nan 0.000 0.461 176 I N 2.921 123.668 120.570 0.296 0.000 2.363 176 I HA 0.039 4.209 4.170 -0.000 0.000 0.292 176 I C 0.268 176.479 176.117 0.157 0.000 1.075 176 I CA 0.049 61.492 61.300 0.237 0.000 1.333 176 I CB 0.262 38.395 38.000 0.223 0.000 1.415 176 I HN -0.060 nan 8.210 nan 0.000 0.502 177 K N 4.553 125.034 120.400 0.135 0.000 2.245 177 K HA 0.308 4.628 4.320 -0.000 0.000 0.234 177 K C 0.606 177.249 176.600 0.072 0.000 1.021 177 K CA -0.801 55.540 56.287 0.090 0.000 0.898 177 K CB 0.997 33.542 32.500 0.075 0.000 1.163 177 K HN 0.247 nan 8.250 nan 0.000 0.459 178 D N 0.964 121.396 120.400 0.054 0.000 2.149 178 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 178 D C 0.999 177.325 176.300 0.044 0.000 0.990 178 D CA 1.348 55.376 54.000 0.046 0.000 0.839 178 D CB 0.030 40.852 40.800 0.037 0.000 0.948 178 D HN 0.594 nan 8.370 nan 0.000 0.460 179 A N -0.347 122.498 122.820 0.042 0.000 2.310 179 A HA 0.202 4.522 4.320 -0.000 0.000 0.230 179 A C 0.600 178.212 177.584 0.047 0.000 1.294 179 A CA 0.082 52.142 52.037 0.039 0.000 0.898 179 A CB -0.451 18.564 19.000 0.024 0.000 0.917 179 A HN 0.116 nan 8.150 nan 0.000 0.491 180 M N -0.823 118.808 119.600 0.051 0.000 2.662 180 M HA 0.638 5.118 4.480 -0.000 0.000 0.310 180 M C -0.816 175.504 176.300 0.034 0.000 1.204 180 M CA -0.449 54.874 55.300 0.039 0.000 0.891 180 M CB 2.442 35.066 32.600 0.039 0.000 1.732 180 M HN 0.190 nan 8.290 nan 0.000 0.467 181 I N 0.733 121.321 120.570 0.029 0.000 2.607 181 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 181 I C -1.423 174.730 176.117 0.059 0.000 1.129 181 I CA -0.434 60.890 61.300 0.039 0.000 1.042 181 I CB 1.253 39.271 38.000 0.030 0.000 1.242 181 I HN 0.767 nan 8.210 nan 0.000 0.421 182 c N 5.863 124.488 118.600 0.042 0.000 2.351 182 c HA 1.001 5.571 4.570 -0.000 0.000 0.359 182 c C 0.353 174.472 174.090 0.048 0.000 1.193 182 c CA -0.225 56.138 56.329 0.056 0.000 2.270 182 c CB 0.732 43.265 42.510 0.039 0.000 2.369 182 c HN 0.854 nan 8.230 nan 0.000 0.553 183 A N 1.008 123.880 122.820 0.088 0.000 2.604 183 A HA 0.937 5.257 4.320 -0.000 0.000 0.295 183 A C -0.158 177.448 177.584 0.037 0.000 1.067 183 A CA 0.406 52.443 52.037 -0.001 0.000 0.683 183 A CB 0.911 19.800 19.000 -0.186 0.000 1.281 183 A HN 2.530 nan 8.150 nan 0.000 0.407 184 G N -0.257 108.538 108.800 -0.009 0.000 2.384 184 G HA2 0.525 4.485 3.960 -0.000 0.000 0.200 184 G HA3 0.525 4.485 3.960 -0.000 0.000 0.200 184 G C 0.744 175.618 174.900 -0.043 0.000 1.205 184 G CA 1.483 46.582 45.100 -0.003 0.000 1.116 184 G HN 2.687 nan 8.290 nan 0.000 0.547 185 A N -2.094 120.688 122.820 -0.062 0.000 2.905 185 A HA 0.128 4.448 4.320 -0.000 0.000 0.260 185 A C 1.597 179.164 177.584 -0.029 0.000 1.398 185 A CA 2.600 54.581 52.037 -0.093 0.000 0.840 185 A CB -2.163 16.691 19.000 -0.243 0.000 1.059 185 A HN 2.630 nan 8.150 nan 0.000 0.647 186 S N -2.219 113.473 115.700 -0.013 0.000 2.650 186 S HA 0.504 4.974 4.470 -0.000 0.000 0.240 186 S C 1.760 176.364 174.600 0.006 0.000 1.007 186 S CA 1.061 59.261 58.200 0.001 0.000 0.984 186 S CB 0.406 63.606 63.200 -0.000 0.000 0.910 186 S HN 2.462 nan 8.310 nan 0.000 0.509 187 G N 0.583 109.387 108.800 0.007 0.000 2.159 187 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.227 187 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.227 187 G C 0.039 174.946 174.900 0.011 0.000 0.986 187 G CA 0.108 45.214 45.100 0.011 0.000 0.651 187 G HN 1.644 nan 8.290 nan 0.000 0.523 188 V N -3.148 116.773 119.914 0.012 0.000 3.102 188 V HA 0.986 5.106 4.120 -0.000 0.000 0.312 188 V C -0.258 175.849 176.094 0.022 0.000 1.135 188 V CA -0.177 62.133 62.300 0.016 0.000 1.022 188 V CB 1.987 33.819 31.823 0.015 0.000 1.056 188 V HN 1.447 nan 8.190 nan 0.000 0.436 189 S N 0.759 116.476 115.700 0.028 0.000 2.535 189 S HA 0.602 5.072 4.470 -0.000 0.000 0.272 189 S C -0.461 174.162 174.600 0.037 0.000 1.149 189 S CA -0.289 57.932 58.200 0.036 0.000 0.888 189 S CB 1.963 65.180 63.200 0.030 0.000 1.110 189 S HN 1.237 nan 8.310 nan 0.000 0.463 190 S N 1.866 117.594 115.700 0.048 0.000 2.584 190 S HA 0.568 5.038 4.470 -0.000 0.000 0.270 190 S C -0.088 174.507 174.600 -0.008 0.000 1.346 190 S CA -0.221 57.995 58.200 0.026 0.000 1.018 190 S CB 0.750 63.953 63.200 0.005 0.000 0.899 190 S HN 0.818 nan 8.310 nan 0.000 0.542 191 c N 1.535 120.130 118.600 -0.010 0.000 3.340 191 c HA 0.559 5.129 4.570 -0.000 0.000 0.333 191 c C -0.809 173.276 174.090 -0.008 0.000 1.464 191 c CA -0.902 55.425 56.329 -0.004 0.000 1.337 191 c CB 0.942 43.457 42.510 0.008 0.000 1.740 191 c HN 0.874 nan 8.230 nan 0.000 0.450 192 M N 2.169 121.769 119.600 0.001 0.000 2.261 192 M HA 0.351 4.831 4.480 -0.000 0.000 0.350 192 M C 1.281 177.580 176.300 -0.001 0.000 1.343 192 M CA 2.284 57.584 55.300 0.000 0.000 1.003 192 M CB -0.102 32.501 32.600 0.006 0.000 1.848 192 M HN 1.120 nan 8.290 nan 0.000 0.456 193 G N 1.619 110.417 108.800 -0.003 0.000 2.279 193 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.223 193 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.223 193 G C 0.783 175.682 174.900 -0.002 0.000 1.015 193 G CA 0.129 45.227 45.100 -0.002 0.000 0.621 193 G HN 0.651 nan 8.290 nan 0.000 0.506 194 D N 1.249 121.646 120.400 -0.005 0.000 2.289 194 D HA 0.160 4.800 4.640 -0.000 0.000 0.207 194 D C 1.464 177.763 176.300 -0.003 0.000 0.966 194 D CA 0.869 54.869 54.000 -0.001 0.000 0.868 194 D CB -0.041 40.761 40.800 0.003 0.000 0.943 194 D HN 0.395 nan 8.370 nan 0.000 0.514 195 S N -0.486 115.205 115.700 -0.015 0.000 2.571 195 S HA 0.225 4.695 4.470 -0.000 0.000 0.298 195 S C 1.611 176.212 174.600 0.003 0.000 1.280 195 S CA 0.884 59.074 58.200 -0.016 0.000 1.052 195 S CB 0.809 64.001 63.200 -0.012 0.000 0.799 195 S HN 0.496 nan 8.310 nan 0.000 0.501 196 G N 1.979 110.786 108.800 0.012 0.000 2.299 196 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.237 196 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.237 196 G C 0.458 175.380 174.900 0.038 0.000 1.027 196 G CA 0.084 45.200 45.100 0.027 0.000 0.619 196 G HN 1.164 nan 8.290 nan 0.000 0.513 197 G N 1.106 109.929 108.800 0.038 0.000 2.651 197 G HA2 0.592 4.552 3.960 -0.000 0.000 0.260 197 G HA3 0.592 4.552 3.960 -0.000 0.000 0.260 197 G C -1.868 173.071 174.900 0.064 0.000 1.216 197 G CA -0.119 45.005 45.100 0.039 0.000 0.913 197 G HN 0.408 nan 8.290 nan 0.000 0.535 198 P HA 0.328 nan 4.420 nan 0.000 0.281 198 P C -0.947 176.364 177.300 0.019 0.000 1.249 198 P CA -0.573 62.546 63.100 0.033 0.000 0.810 198 P CB 1.758 33.456 31.700 -0.003 0.000 1.008 199 L N 3.628 124.841 121.223 -0.017 0.000 2.388 199 L HA 0.427 4.767 4.340 -0.000 0.000 0.267 199 L C -0.803 176.033 176.870 -0.056 0.000 0.995 199 L CA -0.813 53.950 54.840 -0.127 0.000 0.864 199 L CB 1.043 42.850 42.059 -0.421 0.000 1.216 199 L HN 0.198 nan 8.230 nan 0.000 0.430 200 V N 1.348 121.258 119.914 -0.006 0.000 2.630 200 V HA 0.789 4.909 4.120 -0.000 0.000 0.305 200 V C -0.218 176.049 176.094 0.288 0.000 1.046 200 V CA -0.595 61.789 62.300 0.140 0.000 0.934 200 V CB 1.237 33.177 31.823 0.194 0.000 1.003 200 V HN 0.830 nan 8.190 nan 0.000 0.451 201 C N 3.041 122.510 119.300 0.280 0.000 2.563 201 C HA 0.592 5.052 4.460 -0.000 0.000 0.314 201 C C 0.020 175.008 174.990 -0.004 0.000 1.199 201 C CA -0.932 58.187 59.018 0.168 0.000 1.564 201 C CB 1.349 29.111 27.740 0.037 0.000 2.173 201 C HN 1.025 nan 8.230 nan 0.000 0.485 202 K N 1.809 121.999 120.400 -0.349 0.000 2.312 202 K HA 0.386 4.706 4.320 -0.000 0.000 0.287 202 K C -0.505 175.904 176.600 -0.318 0.000 1.062 202 K CA -0.019 55.880 56.287 -0.647 0.000 0.934 202 K CB 0.433 32.289 32.500 -1.074 0.000 1.027 202 K HN 0.512 nan 8.250 nan 0.000 0.478 203 K N 3.794 124.043 120.400 -0.250 0.000 2.545 203 K HA 0.203 4.523 4.320 -0.000 0.000 0.252 203 K C -0.958 175.559 176.600 -0.138 0.000 0.948 203 K CA -0.376 55.822 56.287 -0.148 0.000 0.827 203 K CB 0.609 33.055 32.500 -0.089 0.000 1.128 203 K HN 0.592 nan 8.250 nan 0.000 0.429 204 N N 3.490 122.118 118.700 -0.120 0.000 2.727 204 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 204 N C 0.492 175.933 175.510 -0.115 0.000 1.048 204 N CA 1.627 54.619 53.050 -0.097 0.000 0.714 204 N CB -1.234 37.213 38.487 -0.066 0.000 0.959 204 N HN 1.090 nan 8.380 nan 0.000 0.544 205 G N -2.414 106.283 108.800 -0.170 0.000 2.184 205 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.264 205 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.264 205 G C 0.135 174.898 174.900 -0.229 0.000 0.975 205 G CA 0.872 45.857 45.100 -0.192 0.000 0.642 205 G HN 1.253 nan 8.290 nan 0.000 0.536 206 A N -0.735 121.953 122.820 -0.221 0.000 2.350 206 A HA 0.672 4.992 4.320 -0.000 0.000 0.324 206 A C -0.337 177.121 177.584 -0.209 0.000 1.118 206 A CA -0.705 51.237 52.037 -0.158 0.000 0.783 206 A CB 0.800 19.776 19.000 -0.040 0.000 1.236 206 A HN 0.607 nan 8.150 nan 0.000 0.457 207 W N 1.656 122.949 121.300 -0.011 0.000 2.303 207 W HA 0.422 5.081 4.660 -0.000 0.000 0.318 207 W C 0.153 176.664 176.519 -0.013 0.000 1.362 207 W CA 0.734 58.071 57.345 -0.014 0.000 1.234 207 W CB 1.099 30.552 29.460 -0.013 0.000 1.248 207 W HN 0.575 nan 8.180 nan 0.000 0.546 208 T N 4.548 119.226 114.554 0.207 0.000 2.829 208 T HA 0.279 4.629 4.350 -0.000 0.000 0.280 208 T C -0.795 173.976 174.700 0.118 0.000 0.999 208 T CA -0.873 61.297 62.100 0.117 0.000 0.983 208 T CB 1.246 70.141 68.868 0.046 0.000 0.968 208 T HN 0.159 nan 8.240 nan 0.000 0.446 209 L N 4.792 126.066 121.223 0.085 0.000 2.515 209 L HA 0.192 4.532 4.340 -0.000 0.000 0.281 209 L C 0.792 177.690 176.870 0.048 0.000 1.131 209 L CA 0.572 55.451 54.840 0.064 0.000 0.905 209 L CB -0.128 41.966 42.059 0.058 0.000 1.246 209 L HN 0.612 nan 8.230 nan 0.000 0.463 210 V N 3.862 123.795 119.914 0.032 0.000 3.085 210 V HA 0.410 4.530 4.120 -0.000 0.000 0.245 210 V C 1.051 177.148 176.094 0.006 0.000 1.114 210 V CA 0.781 63.089 62.300 0.012 0.000 1.108 210 V CB 0.175 31.994 31.823 -0.006 0.000 0.798 210 V HN 0.805 nan 8.190 nan 0.000 0.471 211 G N -0.569 108.228 108.800 -0.006 0.000 2.619 211 G HA2 0.707 4.667 3.960 -0.000 0.000 0.296 211 G HA3 0.707 4.667 3.960 -0.000 0.000 0.296 211 G C -1.599 173.370 174.900 0.115 0.000 1.334 211 G CA -0.520 44.606 45.100 0.044 0.000 0.934 211 G HN 0.055 nan 8.290 nan 0.000 0.476 212 I N 1.275 121.954 120.570 0.180 0.000 2.389 212 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 212 I C 0.157 176.384 176.117 0.184 0.000 0.999 212 I CA -0.919 60.474 61.300 0.155 0.000 1.129 212 I CB 2.174 40.231 38.000 0.096 0.000 1.288 212 I HN 0.161 nan 8.210 nan 0.000 0.444 213 V N 5.686 125.713 119.914 0.188 0.000 2.555 213 V HA -0.077 4.043 4.120 -0.000 0.000 0.299 213 V C 0.820 176.834 176.094 -0.133 0.000 1.012 213 V CA 0.760 63.023 62.300 -0.062 0.000 1.180 213 V CB 0.409 32.219 31.823 -0.022 0.000 0.887 213 V HN 0.956 nan 8.190 nan 0.000 0.476 214 S N 4.928 120.456 115.700 -0.287 0.000 3.226 214 S HA 0.430 4.900 4.470 -0.000 0.000 0.195 214 S C -0.001 174.564 174.600 -0.058 0.000 0.793 214 S CA 0.088 58.208 58.200 -0.134 0.000 0.816 214 S CB 0.564 63.716 63.200 -0.080 0.000 0.847 214 S HN 0.906 nan 8.310 nan 0.000 0.630 215 W N -0.407 120.689 121.300 -0.340 0.000 2.961 215 W HA 0.625 5.285 4.660 -0.000 0.000 0.368 215 W C -0.251 176.039 176.519 -0.382 0.000 1.213 215 W CA -0.422 56.734 57.345 -0.315 0.000 1.173 215 W CB 0.287 29.569 29.460 -0.298 0.000 1.487 215 W HN 0.636 nan 8.180 nan 0.000 0.585 216 G N 0.436 109.237 108.800 0.002 0.000 2.393 216 G HA2 0.340 4.300 3.960 -0.000 0.000 0.264 216 G HA3 0.340 4.300 3.960 -0.000 0.000 0.264 216 G C -1.049 173.953 174.900 0.170 0.000 1.221 216 G CA -0.100 44.893 45.100 -0.178 0.000 0.912 216 G HN 0.935 nan 8.290 nan 0.000 0.483 217 S N -0.262 115.660 115.700 0.370 0.000 2.560 217 S HA 0.328 4.798 4.470 -0.000 0.000 0.284 217 S C 1.846 176.583 174.600 0.227 0.000 1.327 217 S CA 0.942 59.401 58.200 0.430 0.000 1.055 217 S CB 0.989 64.401 63.200 0.354 0.000 0.868 217 S HN 1.721 nan 8.310 nan 0.000 0.506 218 S N 2.426 118.246 115.700 0.200 0.000 2.423 218 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 218 S C 1.463 176.115 174.600 0.086 0.000 1.014 218 S CA 1.053 59.323 58.200 0.117 0.000 0.965 218 S CB -1.015 62.243 63.200 0.095 0.000 0.785 218 S HN 0.980 nan 8.310 nan 0.000 0.495 219 T N -2.277 112.333 114.554 0.094 0.000 3.105 219 T HA 0.284 4.634 4.350 -0.000 0.000 0.253 219 T C 0.663 175.399 174.700 0.061 0.000 1.047 219 T CA 0.098 62.239 62.100 0.067 0.000 0.944 219 T CB -1.099 67.808 68.868 0.063 0.000 1.016 219 T HN 0.444 nan 8.240 nan 0.000 0.544 220 c N 1.984 120.628 118.600 0.073 0.000 4.365 220 c HA -0.155 4.415 4.570 -0.000 0.000 0.299 220 c C 1.010 175.133 174.090 0.055 0.000 1.409 220 c CA 0.175 56.540 56.329 0.059 0.000 2.007 220 c CB -3.294 39.239 42.510 0.037 0.000 1.264 220 c HN 0.849 nan 8.230 nan 0.000 0.777 221 S N 0.918 116.660 115.700 0.070 0.000 2.544 221 S HA 0.262 4.732 4.470 -0.000 0.000 0.290 221 S C 1.547 176.171 174.600 0.039 0.000 1.276 221 S CA 0.745 58.977 58.200 0.053 0.000 1.075 221 S CB 0.749 63.985 63.200 0.059 0.000 0.849 221 S HN 0.983 nan 8.310 nan 0.000 0.494 222 T N 1.968 116.538 114.554 0.028 0.000 3.113 222 T HA 0.001 4.351 4.350 -0.000 0.000 0.263 222 T C 1.151 175.856 174.700 0.008 0.000 1.143 222 T CA 0.884 62.995 62.100 0.018 0.000 1.090 222 T CB -0.221 68.658 68.868 0.017 0.000 0.922 222 T HN 0.492 nan 8.240 nan 0.000 0.521 223 S N 0.626 116.334 115.700 0.014 0.000 2.577 223 S HA 0.235 4.705 4.470 -0.000 0.000 0.219 223 S C 0.293 174.883 174.600 -0.017 0.000 0.962 223 S CA -0.531 57.679 58.200 0.017 0.000 0.921 223 S CB 0.261 63.491 63.200 0.050 0.000 0.789 223 S HN 0.522 nan 8.310 nan 0.000 0.497 224 T N 4.163 118.674 114.554 -0.071 0.000 2.876 224 T HA 0.488 4.838 4.350 -0.000 0.000 0.289 224 T C -3.009 171.580 174.700 -0.186 0.000 1.014 224 T CA -1.716 60.261 62.100 -0.205 0.000 0.986 224 T CB 2.007 70.852 68.868 -0.038 0.000 1.021 224 T HN -0.110 nan 8.240 nan 0.000 0.458 225 P HA 0.340 nan 4.420 nan 0.000 0.275 225 P C 0.159 177.495 177.300 0.060 0.000 1.228 225 P CA -0.248 62.776 63.100 -0.128 0.000 0.786 225 P CB 0.425 32.005 31.700 -0.200 0.000 0.927 226 G N 1.056 109.860 108.800 0.006 0.000 2.537 226 G HA2 0.481 4.441 3.960 -0.000 0.000 0.273 226 G HA3 0.481 4.441 3.960 -0.000 0.000 0.273 226 G C -0.965 173.715 174.900 -0.367 0.000 1.189 226 G CA -0.444 44.541 45.100 -0.191 0.000 0.881 226 G HN 0.354 nan 8.290 nan 0.000 0.535 227 V N 0.948 120.332 119.914 -0.883 0.000 2.487 227 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 227 V C -1.136 174.422 176.094 -0.894 0.000 1.028 227 V CA -0.715 61.021 62.300 -0.939 0.000 0.860 227 V CB 0.799 31.530 31.823 -1.820 0.000 0.991 227 V HN 0.622 nan 8.190 nan 0.000 0.427 228 Y N 1.688 121.798 120.300 -0.317 0.000 2.549 228 Y HA 0.764 5.314 4.550 -0.000 0.000 0.339 228 Y C 0.585 176.418 175.900 -0.112 0.000 1.053 228 Y CA -0.941 57.054 58.100 -0.174 0.000 1.105 228 Y CB 1.690 40.085 38.460 -0.109 0.000 1.258 228 Y HN 0.722 nan 8.280 nan 0.000 0.478 229 A N 2.135 125.006 122.820 0.085 0.000 2.450 229 A HA 0.340 4.660 4.320 -0.000 0.000 0.255 229 A C 0.192 177.826 177.584 0.083 0.000 1.096 229 A CA -0.572 51.505 52.037 0.067 0.000 0.778 229 A CB 0.024 19.061 19.000 0.063 0.000 1.031 229 A HN 0.805 nan 8.150 nan 0.000 0.494 230 R N 3.375 123.913 120.500 0.063 0.000 2.248 230 R HA 0.271 4.611 4.340 -0.000 0.000 0.337 230 R C 0.276 176.612 176.300 0.059 0.000 1.085 230 R CA -0.335 55.798 56.100 0.055 0.000 0.934 230 R CB 0.231 30.558 30.300 0.045 0.000 1.034 230 R HN 0.526 nan 8.270 nan 0.000 0.465 231 V N 3.416 123.366 119.914 0.061 0.000 2.490 231 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 231 V C 2.349 178.484 176.094 0.069 0.000 1.061 231 V CA 2.337 64.680 62.300 0.072 0.000 1.064 231 V CB -0.596 31.268 31.823 0.069 0.000 0.670 231 V HN 0.959 nan 8.190 nan 0.000 0.461 232 T N -0.906 113.679 114.554 0.052 0.000 2.833 232 T HA -0.137 4.212 4.350 -0.000 0.000 0.269 232 T C 1.789 176.523 174.700 0.055 0.000 1.054 232 T CA 1.428 63.556 62.100 0.047 0.000 1.135 232 T CB -0.406 68.481 68.868 0.033 0.000 0.869 232 T HN 0.485 nan 8.240 nan 0.000 0.466 233 A N 0.688 123.542 122.820 0.057 0.000 2.167 233 A HA 0.462 4.782 4.320 -0.000 0.000 0.214 233 A C 2.065 179.697 177.584 0.079 0.000 1.151 233 A CA 0.475 52.547 52.037 0.059 0.000 0.735 233 A CB -0.393 18.635 19.000 0.047 0.000 0.802 233 A HN 0.580 nan 8.150 nan 0.000 0.467 234 L N -1.793 119.493 121.223 0.105 0.000 2.966 234 L HA 0.165 4.505 4.340 -0.000 0.000 0.262 234 L C 1.861 178.869 176.870 0.229 0.000 1.165 234 L CA -0.009 54.931 54.840 0.167 0.000 0.978 234 L CB 0.509 42.657 42.059 0.148 0.000 1.337 234 L HN 0.156 nan 8.230 nan 0.000 0.563 235 V N 1.008 121.007 119.914 0.143 0.000 2.490 235 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 235 V C 1.842 177.986 176.094 0.083 0.000 1.061 235 V CA 2.346 64.709 62.300 0.105 0.000 1.064 235 V CB -0.278 31.584 31.823 0.065 0.000 0.670 235 V HN 0.579 nan 8.190 nan 0.000 0.461 236 N N -1.049 117.712 118.700 0.101 0.000 2.120 236 N HA -0.248 4.492 4.740 -0.000 0.000 0.188 236 N C 1.555 177.114 175.510 0.083 0.000 1.024 236 N CA 1.739 54.835 53.050 0.077 0.000 0.852 236 N CB -0.385 38.148 38.487 0.076 0.000 1.003 236 N HN 0.747 nan 8.380 nan 0.000 0.424 237 W N 1.934 123.241 121.300 0.011 0.000 2.335 237 W HA -0.176 4.484 4.660 0.000 0.000 0.311 237 W C 1.801 178.326 176.519 0.010 0.000 1.213 237 W CA 1.084 58.436 57.345 0.010 0.000 1.274 237 W CB -0.592 28.875 29.460 0.011 0.000 1.148 237 W HN -0.231 nan 8.180 nan 0.000 0.498 238 V N 1.232 121.004 119.914 -0.236 0.000 2.252 238 V HA -0.397 3.723 4.120 -0.000 0.000 0.249 238 V C 2.562 178.445 176.094 -0.351 0.000 1.056 238 V CA 2.374 64.426 62.300 -0.414 0.000 1.022 238 V CB -1.309 30.453 31.823 -0.101 0.000 0.641 238 V HN 0.220 nan 8.190 nan 0.000 0.445 239 Q N -0.450 119.238 119.800 -0.187 0.000 2.084 239 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 239 Q C 2.336 178.238 176.000 -0.164 0.000 0.978 239 Q CA 1.444 57.165 55.803 -0.137 0.000 0.844 239 Q CB -0.550 28.147 28.738 -0.069 0.000 0.898 239 Q HN 0.643 nan 8.270 nan 0.000 0.426 240 Q N -0.342 119.343 119.800 -0.192 0.000 2.084 240 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 240 Q C 2.052 177.913 176.000 -0.232 0.000 0.978 240 Q CA 1.727 57.428 55.803 -0.170 0.000 0.844 240 Q CB -0.484 28.187 28.738 -0.111 0.000 0.898 240 Q HN 0.432 nan 8.270 nan 0.000 0.426 241 T N 2.090 116.389 114.554 -0.425 0.000 2.777 241 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 241 T C 2.168 176.721 174.700 -0.246 0.000 1.040 241 T CA 0.856 62.721 62.100 -0.390 0.000 1.141 241 T CB -0.289 68.172 68.868 -0.678 0.000 0.868 241 T HN 0.147 nan 8.240 nan 0.000 0.444 242 L N 1.050 122.128 121.223 -0.241 0.000 2.012 242 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 242 L C 3.153 179.959 176.870 -0.105 0.000 1.073 242 L CA 1.419 56.170 54.840 -0.148 0.000 0.748 242 L CB -0.895 41.092 42.059 -0.121 0.000 0.891 242 L HN 0.244 nan 8.230 nan 0.000 0.431 243 A N 0.126 122.884 122.820 -0.104 0.000 1.908 243 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 243 A C 2.440 179.988 177.584 -0.060 0.000 1.181 243 A CA 2.076 54.070 52.037 -0.071 0.000 0.627 243 A CB -0.741 18.220 19.000 -0.066 0.000 0.818 243 A HN 0.437 nan 8.150 nan 0.000 0.445 244 A N -1.034 121.744 122.820 -0.070 0.000 2.123 244 A HA 0.106 4.426 4.320 -0.000 0.000 0.214 244 A C 1.103 178.661 177.584 -0.043 0.000 1.152 244 A CA 0.305 52.312 52.037 -0.049 0.000 0.728 244 A CB -0.181 18.791 19.000 -0.048 0.000 0.814 244 A HN 0.601 nan 8.150 nan 0.000 0.464 245 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 53.023 53.050 -0.044 0.000 0.885 245 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667