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 2jet_1_C DATA FIRST_RESID 151 DATA SEQUENCE TPEKLQQAAL PIVSEADcKK SWGSKITDVM TcAGASGVDS cMGDSGGPLV DATA SEQUENCE CQKDGVWTLA GIVSWGSGVc STSTPGVYSR VTALMPWVQQ ILE 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 0.000 174.702 174.700 0.004 0.000 1.109 151 T CA 0.000 62.103 62.100 0.004 0.000 1.349 151 T CB 0.000 68.870 68.868 0.004 0.000 0.612 152 P HA 0.359 nan 4.420 nan 0.000 0.281 152 P C 0.919 178.219 177.300 0.000 0.000 1.286 152 P CA -0.439 62.662 63.100 0.002 0.000 0.772 152 P CB 1.432 33.133 31.700 0.002 0.000 0.862 153 E N 2.878 123.078 120.200 -0.000 0.000 2.046 153 E HA -0.065 4.272 4.350 -0.021 0.000 0.190 153 E C 0.007 176.605 176.600 -0.003 0.000 0.982 153 E CA 0.497 56.896 56.400 -0.001 0.000 0.800 153 E CB 0.000 29.700 29.700 -0.001 0.000 0.756 153 E HN 0.436 nan 8.360 nan 0.000 0.449 154 K N 0.685 121.083 120.400 -0.004 0.000 2.098 154 K HA 0.269 4.576 4.320 -0.021 0.000 0.257 154 K C -0.452 176.142 176.600 -0.009 0.000 0.999 154 K CA -0.902 55.381 56.287 -0.007 0.000 0.924 154 K CB 1.099 33.595 32.500 -0.007 0.000 1.028 154 K HN -0.014 nan 8.250 nan 0.000 0.466 155 L N 2.854 124.069 121.223 -0.014 0.000 2.418 155 L HA -0.004 4.323 4.340 -0.021 0.000 0.274 155 L C -0.424 176.434 176.870 -0.021 0.000 1.135 155 L CA 0.687 55.516 54.840 -0.019 0.000 0.870 155 L CB 0.270 42.313 42.059 -0.027 0.000 1.154 155 L HN 0.402 nan 8.230 nan 0.000 0.462 156 Q N 4.569 124.358 119.800 -0.017 0.000 2.221 156 Q HA 0.433 4.761 4.340 -0.021 0.000 0.242 156 Q C -0.826 175.159 176.000 -0.025 0.000 0.940 156 Q CA -0.390 55.403 55.803 -0.015 0.000 0.896 156 Q CB 1.784 30.518 28.738 -0.005 0.000 1.226 156 Q HN 0.785 nan 8.270 nan 0.000 0.463 157 Q N -0.988 118.798 119.800 -0.024 0.000 2.456 157 Q HA 0.892 5.219 4.340 -0.021 0.000 0.283 157 Q C -1.713 174.278 176.000 -0.015 0.000 1.084 157 Q CA -1.263 54.519 55.803 -0.035 0.000 0.801 157 Q CB 2.246 30.951 28.738 -0.055 0.000 1.434 157 Q HN 0.526 nan 8.270 nan 0.000 0.419 158 A N 0.541 123.354 122.820 -0.013 0.000 2.512 158 A HA 0.706 5.013 4.320 -0.021 0.000 0.294 158 A C -1.387 176.205 177.584 0.013 0.000 1.054 158 A CA -0.275 51.766 52.037 0.007 0.000 0.756 158 A CB 1.404 20.415 19.000 0.019 0.000 1.293 158 A HN 0.966 nan 8.150 nan 0.000 0.395 159 A N 2.167 125.003 122.820 0.026 0.000 2.354 159 A HA 0.654 4.961 4.320 -0.021 0.000 0.281 159 A C -0.294 177.310 177.584 0.034 0.000 1.174 159 A CA -0.021 52.041 52.037 0.042 0.000 0.828 159 A CB -0.555 18.478 19.000 0.055 0.000 1.099 159 A HN 1.860 nan 8.150 nan 0.000 0.516 160 L N 1.684 122.925 121.223 0.030 0.000 2.371 160 L HA 0.900 5.227 4.340 -0.021 0.000 0.262 160 L C -2.586 174.292 176.870 0.013 0.000 1.006 160 L CA -2.165 52.690 54.840 0.025 0.000 0.818 160 L CB 0.724 42.803 42.059 0.034 0.000 1.354 160 L HN 0.400 nan 8.230 nan 0.000 0.415 161 P HA 0.494 nan 4.420 nan 0.000 0.287 161 P C -0.761 176.539 177.300 -0.000 0.000 1.270 161 P CA -0.483 62.620 63.100 0.006 0.000 0.844 161 P CB 1.237 32.943 31.700 0.010 0.000 1.068 162 I N 1.520 122.084 120.570 -0.010 0.000 2.638 162 I HA 0.134 4.291 4.170 -0.021 0.000 0.286 162 I C 0.807 176.931 176.117 0.010 0.000 1.088 162 I CA -0.443 60.852 61.300 -0.008 0.000 1.397 162 I CB 0.905 38.894 38.000 -0.018 0.000 1.414 162 I HN 0.202 nan 8.210 nan 0.000 0.566 163 V N 2.525 122.454 119.914 0.025 0.000 2.715 163 V HA 0.697 4.804 4.120 -0.021 0.000 0.310 163 V C 0.239 176.351 176.094 0.031 0.000 1.054 163 V CA -0.857 61.460 62.300 0.029 0.000 0.928 163 V CB 1.442 33.288 31.823 0.038 0.000 1.007 163 V HN 0.862 nan 8.190 nan 0.000 0.437 164 S N 1.164 116.879 115.700 0.026 0.000 2.600 164 S HA 0.195 4.653 4.470 -0.021 0.000 0.265 164 S C 0.915 175.539 174.600 0.039 0.000 1.325 164 S CA 0.582 58.798 58.200 0.027 0.000 1.002 164 S CB 0.920 64.133 63.200 0.021 0.000 0.921 164 S HN 1.020 nan 8.310 nan 0.000 0.554 165 E N 1.171 121.395 120.200 0.040 0.000 2.077 165 E HA -0.165 4.172 4.350 -0.021 0.000 0.193 165 E C 2.161 178.795 176.600 0.057 0.000 0.989 165 E CA 1.173 57.604 56.400 0.052 0.000 0.800 165 E CB -0.543 29.184 29.700 0.045 0.000 0.746 165 E HN 0.842 nan 8.360 nan 0.000 0.452 166 A N 1.305 124.150 122.820 0.042 0.000 1.902 166 A HA -0.204 4.103 4.320 -0.021 0.000 0.217 166 A C 1.806 179.412 177.584 0.036 0.000 1.181 166 A CA 1.831 53.891 52.037 0.038 0.000 0.623 166 A CB -0.430 18.585 19.000 0.027 0.000 0.818 166 A HN 0.263 nan 8.150 nan 0.000 0.443 167 D N -1.054 119.364 120.400 0.031 0.000 2.219 167 D HA -0.093 4.535 4.640 -0.021 0.000 0.205 167 D C 1.841 178.158 176.300 0.029 0.000 0.970 167 D CA 1.077 55.090 54.000 0.021 0.000 0.851 167 D CB -0.435 40.374 40.800 0.015 0.000 0.943 167 D HN 0.436 nan 8.370 nan 0.000 0.488 168 c N 0.668 119.307 118.600 0.065 0.000 2.485 168 c HA 0.047 4.604 4.570 -0.021 0.000 0.278 168 c C 2.462 176.660 174.090 0.179 0.000 1.356 168 c CA 0.301 56.706 56.329 0.127 0.000 1.747 168 c CB -0.599 42.003 42.510 0.154 0.000 2.001 168 c HN 0.205 nan 8.230 nan 0.000 0.501 169 K N 1.251 121.730 120.400 0.132 0.000 2.062 169 K HA -0.136 4.171 4.320 -0.021 0.000 0.205 169 K C 2.175 178.838 176.600 0.105 0.000 1.051 169 K CA 1.457 57.830 56.287 0.143 0.000 0.941 169 K CB -0.127 32.433 32.500 0.100 0.000 0.719 169 K HN 0.661 nan 8.250 nan 0.000 0.440 170 K N -0.419 120.010 120.400 0.048 0.000 2.211 170 K HA -0.021 4.286 4.320 -0.021 0.000 0.203 170 K C 1.803 178.377 176.600 -0.042 0.000 1.050 170 K CA 1.610 57.903 56.287 0.010 0.000 0.945 170 K CB 0.036 32.534 32.500 -0.005 0.000 0.732 170 K HN -0.085 nan 8.250 nan 0.000 0.451 171 S N 0.434 116.077 115.700 -0.095 0.000 2.371 171 S HA -0.029 4.428 4.470 -0.021 0.000 0.224 171 S C 1.249 175.601 174.600 -0.414 0.000 1.029 171 S CA 1.093 59.103 58.200 -0.317 0.000 0.978 171 S CB -0.244 62.684 63.200 -0.453 0.000 0.833 171 S HN 0.523 nan 8.310 nan 0.000 0.466 172 W N 0.482 121.828 121.300 0.077 0.000 3.305 172 W HA 0.526 5.173 4.660 -0.022 0.000 0.252 172 W C 1.527 178.097 176.519 0.085 0.000 0.929 172 W CA 0.528 57.943 57.345 0.116 0.000 2.186 172 W CB -0.559 29.031 29.460 0.217 0.000 1.174 172 W HN 0.477 nan 8.180 nan 0.000 0.589 173 G N -0.599 108.406 108.800 0.342 0.000 2.217 173 G HA2 -0.170 3.777 3.960 -0.021 0.000 0.126 173 G HA3 -0.170 3.777 3.960 -0.021 0.000 0.126 173 G C 0.431 175.433 174.900 0.170 0.000 1.293 173 G CA -0.016 45.202 45.100 0.196 0.000 1.219 173 G HN -0.112 nan 8.290 nan 0.000 0.477 174 S N 0.635 116.406 115.700 0.119 0.000 2.555 174 S HA 0.036 4.493 4.470 -0.021 0.000 0.230 174 S C 1.946 176.596 174.600 0.083 0.000 0.978 174 S CA 1.469 59.719 58.200 0.085 0.000 0.934 174 S CB -0.107 63.123 63.200 0.051 0.000 0.766 174 S HN 0.493 nan 8.310 nan 0.000 0.533 175 K N 0.701 121.166 120.400 0.109 0.000 2.211 175 K HA 0.031 4.338 4.320 -0.021 0.000 0.203 175 K C 0.253 176.954 176.600 0.168 0.000 1.050 175 K CA 0.608 56.941 56.287 0.077 0.000 0.945 175 K CB -0.025 32.476 32.500 0.002 0.000 0.732 175 K HN 0.281 nan 8.250 nan 0.000 0.451 176 I N 2.450 123.141 120.570 0.202 0.000 2.441 176 I HA 0.029 4.186 4.170 -0.021 0.000 0.287 176 I C 0.835 177.017 176.117 0.109 0.000 1.049 176 I CA 0.327 61.729 61.300 0.170 0.000 1.381 176 I CB 0.658 38.762 38.000 0.174 0.000 1.409 176 I HN 0.160 nan 8.210 nan 0.000 0.523 177 T N 0.670 115.275 114.554 0.085 0.000 2.831 177 T HA 0.305 4.642 4.350 -0.021 0.000 0.287 177 T C 0.652 175.379 174.700 0.045 0.000 1.070 177 T CA -0.628 61.507 62.100 0.058 0.000 1.010 177 T CB 1.704 70.600 68.868 0.047 0.000 1.264 177 T HN 0.525 nan 8.240 nan 0.000 0.532 178 D N 0.311 120.732 120.400 0.035 0.000 2.310 178 D HA -0.119 4.508 4.640 -0.021 0.000 0.212 178 D C 1.663 177.978 176.300 0.026 0.000 0.965 178 D CA 1.159 55.176 54.000 0.029 0.000 0.879 178 D CB -0.743 40.072 40.800 0.025 0.000 0.921 178 D HN 0.555 nan 8.370 nan 0.000 0.510 179 V N -2.672 117.257 119.914 0.024 0.000 3.331 179 V HA 0.369 4.476 4.120 -0.021 0.000 0.332 179 V C 0.293 176.399 176.094 0.020 0.000 1.341 179 V CA -0.482 61.829 62.300 0.019 0.000 1.218 179 V CB -1.173 30.654 31.823 0.007 0.000 1.152 179 V HN 0.005 nan 8.190 nan 0.000 0.445 180 M N 0.954 120.567 119.600 0.022 0.000 2.204 180 M HA 0.475 4.942 4.480 -0.021 0.000 0.293 180 M C -0.638 175.669 176.300 0.011 0.000 0.994 180 M CA -0.114 55.190 55.300 0.006 0.000 0.925 180 M CB 2.443 35.037 32.600 -0.010 0.000 1.577 180 M HN 0.083 nan 8.290 nan 0.000 0.439 181 T N 2.017 116.589 114.554 0.029 0.000 2.799 181 T HA 0.448 4.785 4.350 -0.021 0.000 0.286 181 T C -0.424 174.333 174.700 0.094 0.000 0.973 181 T CA -0.433 61.695 62.100 0.046 0.000 1.035 181 T CB 0.566 69.452 68.868 0.031 0.000 0.932 181 T HN 0.674 nan 8.240 nan 0.000 0.469 182 c N 2.756 121.403 118.600 0.079 0.000 2.365 182 c HA 0.968 5.526 4.570 -0.021 0.000 0.349 182 c C 0.461 174.632 174.090 0.134 0.000 1.191 182 c CA -0.511 55.891 56.329 0.121 0.000 2.114 182 c CB 0.316 42.876 42.510 0.084 0.000 2.367 182 c HN 1.068 nan 8.230 nan 0.000 0.530 183 A N 1.329 124.277 122.820 0.213 0.000 2.532 183 A HA 0.854 5.161 4.320 -0.021 0.000 0.296 183 A C -0.586 177.103 177.584 0.176 0.000 1.058 183 A CA 0.297 52.412 52.037 0.131 0.000 0.729 183 A CB 0.952 19.936 19.000 -0.026 0.000 1.285 183 A HN 2.107 nan 8.150 nan 0.000 0.396 184 G N 0.068 108.926 108.800 0.096 0.000 1.980 184 G HA2 0.604 4.552 3.960 -0.021 0.000 0.198 184 G HA3 0.604 4.552 3.960 -0.021 0.000 0.198 184 G C -0.496 174.434 174.900 0.049 0.000 1.587 184 G CA 0.182 45.332 45.100 0.084 0.000 0.975 184 G HN 2.100 nan 8.290 nan 0.000 0.682 185 A N 2.351 125.193 122.820 0.036 0.000 2.736 185 A HA 0.796 5.103 4.320 -0.021 0.000 0.335 185 A C 0.918 178.515 177.584 0.022 0.000 1.446 185 A CA 0.422 52.472 52.037 0.022 0.000 1.028 185 A CB 0.426 19.436 19.000 0.017 0.000 1.154 185 A HN 1.610 nan 8.150 nan 0.000 0.507 186 S N 1.227 116.938 115.700 0.019 0.000 2.606 186 S HA 0.521 4.978 4.470 -0.021 0.000 0.257 186 S C 1.006 175.615 174.600 0.015 0.000 1.327 186 S CA 0.953 59.165 58.200 0.021 0.000 0.984 186 S CB 0.435 63.644 63.200 0.016 0.000 0.941 186 S HN 2.201 nan 8.310 nan 0.000 0.576 187 G N -0.046 108.765 108.800 0.017 0.000 2.565 187 G HA2 0.065 4.012 3.960 -0.021 0.000 0.156 187 G HA3 0.065 4.012 3.960 -0.021 0.000 0.156 187 G C -0.225 174.685 174.900 0.018 0.000 1.074 187 G CA -0.477 44.631 45.100 0.014 0.000 0.804 187 G HN 1.646 nan 8.290 nan 0.000 0.496 188 V N -0.261 119.666 119.914 0.022 0.000 4.660 188 V HA -0.177 3.930 4.120 -0.021 0.000 0.398 188 V C 0.880 176.990 176.094 0.028 0.000 0.675 188 V CA 2.563 64.877 62.300 0.024 0.000 1.614 188 V CB -1.392 30.442 31.823 0.018 0.000 1.958 188 V HN 1.336 nan 8.190 nan 0.000 0.477 189 D N 1.532 121.955 120.400 0.037 0.000 2.181 189 D HA -0.003 4.624 4.640 -0.021 0.000 0.282 189 D C 1.694 178.032 176.300 0.065 0.000 1.244 189 D CA 0.716 54.743 54.000 0.044 0.000 1.190 189 D CB -0.402 40.424 40.800 0.043 0.000 1.845 189 D HN 0.821 nan 8.370 nan 0.000 0.485 190 S N -0.032 115.719 115.700 0.086 0.000 2.496 190 S HA 0.005 4.462 4.470 -0.021 0.000 0.224 190 S C 1.997 176.646 174.600 0.082 0.000 0.996 190 S CA 0.647 58.925 58.200 0.131 0.000 0.927 190 S CB -0.620 62.673 63.200 0.155 0.000 0.774 190 S HN 0.474 nan 8.310 nan 0.000 0.524 191 c N 1.808 120.440 118.600 0.054 0.000 2.437 191 c HA 0.143 4.700 4.570 -0.021 0.000 0.283 191 c C 2.489 176.599 174.090 0.033 0.000 1.424 191 c CA 0.511 56.862 56.329 0.037 0.000 1.782 191 c CB -1.477 41.053 42.510 0.033 0.000 1.833 191 c HN 0.544 nan 8.230 nan 0.000 0.532 192 M N 1.021 120.643 119.600 0.037 0.000 2.254 192 M HA 0.155 4.622 4.480 -0.021 0.000 0.265 192 M C 1.414 177.730 176.300 0.028 0.000 1.066 192 M CA 0.643 55.959 55.300 0.026 0.000 1.123 192 M CB -2.114 30.498 32.600 0.020 0.000 1.388 192 M HN 0.427 nan 8.290 nan 0.000 0.425 193 G N 1.709 110.537 108.800 0.047 0.000 2.406 193 G HA2 0.229 4.176 3.960 -0.021 0.000 0.251 193 G HA3 0.229 4.176 3.960 -0.021 0.000 0.251 193 G C -0.287 174.634 174.900 0.034 0.000 1.271 193 G CA -0.477 44.654 45.100 0.053 0.000 0.859 193 G HN 0.264 nan 8.290 nan 0.000 0.540 194 D N 0.690 121.106 120.400 0.027 0.000 2.358 194 D HA 0.140 4.768 4.640 -0.021 0.000 0.244 194 D C 0.494 176.805 176.300 0.019 0.000 1.163 194 D CA 0.140 54.151 54.000 0.018 0.000 0.945 194 D CB 1.007 41.816 40.800 0.015 0.000 1.152 194 D HN 0.211 nan 8.370 nan 0.000 0.451 195 S N -0.487 115.220 115.700 0.011 0.000 2.525 195 S HA 0.330 4.787 4.470 -0.021 0.000 0.285 195 S C 1.255 175.867 174.600 0.020 0.000 1.283 195 S CA 0.517 58.723 58.200 0.010 0.000 1.072 195 S CB 0.546 63.752 63.200 0.010 0.000 0.867 195 S HN 0.704 nan 8.310 nan 0.000 0.492 196 G N 2.849 111.666 108.800 0.027 0.000 2.159 196 G HA2 -0.186 3.761 3.960 -0.021 0.000 0.256 196 G HA3 -0.186 3.761 3.960 -0.021 0.000 0.256 196 G C 0.411 175.340 174.900 0.048 0.000 0.977 196 G CA -0.156 44.967 45.100 0.039 0.000 0.652 196 G HN 1.075 nan 8.290 nan 0.000 0.531 197 G N 0.167 108.999 108.800 0.053 0.000 2.616 197 G HA2 0.632 4.579 3.960 -0.021 0.000 0.268 197 G HA3 0.632 4.579 3.960 -0.021 0.000 0.268 197 G C -1.846 173.096 174.900 0.072 0.000 1.213 197 G CA -0.418 44.714 45.100 0.053 0.000 0.926 197 G HN 0.293 nan 8.290 nan 0.000 0.523 198 P HA 0.258 nan 4.420 nan 0.000 0.284 198 P C -0.977 176.323 177.300 -0.001 0.000 1.253 198 P CA -0.507 62.603 63.100 0.018 0.000 0.800 198 P CB 1.803 33.490 31.700 -0.022 0.000 0.961 199 L N 5.385 126.580 121.223 -0.047 0.000 2.324 199 L HA 0.331 4.658 4.340 -0.021 0.000 0.274 199 L C -0.638 176.184 176.870 -0.080 0.000 1.012 199 L CA -0.805 53.930 54.840 -0.175 0.000 0.859 199 L CB 0.823 42.576 42.059 -0.510 0.000 1.224 199 L HN 0.180 nan 8.230 nan 0.000 0.429 200 V N 1.607 121.516 119.914 -0.008 0.000 2.435 200 V HA 0.751 4.858 4.120 -0.021 0.000 0.290 200 V C -0.194 176.090 176.094 0.316 0.000 1.030 200 V CA -0.587 61.799 62.300 0.142 0.000 0.881 200 V CB 1.017 32.918 31.823 0.130 0.000 0.983 200 V HN 0.770 nan 8.190 nan 0.000 0.445 201 C N 4.331 123.788 119.300 0.262 0.000 2.563 201 C HA 0.537 4.984 4.460 -0.021 0.000 0.314 201 C C -0.102 174.873 174.990 -0.025 0.000 1.199 201 C CA -0.599 58.503 59.018 0.140 0.000 1.564 201 C CB 1.720 29.478 27.740 0.030 0.000 2.173 201 C HN 0.888 nan 8.230 nan 0.000 0.485 202 Q N 2.264 121.880 119.800 -0.306 0.000 2.348 202 Q HA 0.131 4.458 4.340 -0.021 0.000 0.251 202 Q C -0.145 175.708 176.000 -0.246 0.000 1.113 202 Q CA 0.353 55.859 55.803 -0.494 0.000 0.902 202 Q CB 0.499 28.831 28.738 -0.677 0.000 1.333 202 Q HN 0.419 nan 8.270 nan 0.000 0.457 203 K N 3.463 123.761 120.400 -0.169 0.000 2.292 203 K HA 0.065 4.372 4.320 -0.021 0.000 0.270 203 K C -0.722 175.814 176.600 -0.106 0.000 1.062 203 K CA -0.183 56.041 56.287 -0.104 0.000 0.916 203 K CB 0.382 32.849 32.500 -0.055 0.000 1.166 203 K HN 0.480 nan 8.250 nan 0.000 0.458 204 D N 3.224 123.561 120.400 -0.104 0.000 2.697 204 D HA -0.186 4.441 4.640 -0.021 0.000 0.238 204 D C 0.488 176.722 176.300 -0.109 0.000 1.152 204 D CA 1.516 55.462 54.000 -0.090 0.000 0.666 204 D CB -0.987 39.777 40.800 -0.059 0.000 1.037 204 D HN 0.992 nan 8.370 nan 0.000 0.423 205 G N -1.467 107.236 108.800 -0.161 0.000 2.221 205 G HA2 -0.140 3.807 3.960 -0.021 0.000 0.265 205 G HA3 -0.140 3.807 3.960 -0.021 0.000 0.265 205 G C 0.100 174.882 174.900 -0.196 0.000 1.041 205 G CA 0.354 45.345 45.100 -0.182 0.000 0.807 205 G HN 1.012 nan 8.290 nan 0.000 0.502 206 V N -0.756 119.016 119.914 -0.236 0.000 2.891 206 V HA 0.671 4.778 4.120 -0.021 0.000 0.304 206 V C -0.859 175.127 176.094 -0.180 0.000 1.171 206 V CA -1.559 60.639 62.300 -0.170 0.000 0.943 206 V CB 1.195 32.989 31.823 -0.049 0.000 1.037 206 V HN 0.410 nan 8.190 nan 0.000 0.427 207 W N 4.500 125.794 121.300 -0.010 0.000 2.446 207 W HA 0.506 5.170 4.660 0.008 0.000 0.316 207 W C 0.493 177.005 176.519 -0.012 0.000 1.376 207 W CA 0.071 57.408 57.345 -0.013 0.000 1.300 207 W CB 0.968 30.421 29.460 -0.012 0.000 1.351 207 W HN 0.521 nan 8.180 nan 0.000 0.530 208 T N 4.530 119.203 114.554 0.198 0.000 2.856 208 T HA 0.275 4.612 4.350 -0.021 0.000 0.283 208 T C -0.799 173.967 174.700 0.110 0.000 1.008 208 T CA -0.875 61.293 62.100 0.114 0.000 0.997 208 T CB 1.379 70.276 68.868 0.050 0.000 0.992 208 T HN 0.142 nan 8.240 nan 0.000 0.454 209 L N 3.609 124.880 121.223 0.079 0.000 2.454 209 L HA 0.465 4.792 4.340 -0.021 0.000 0.284 209 L C 1.201 178.094 176.870 0.037 0.000 1.139 209 L CA 0.118 54.992 54.840 0.057 0.000 0.911 209 L CB -0.578 41.513 42.059 0.053 0.000 1.262 209 L HN 0.872 nan 8.230 nan 0.000 0.453 210 A N 3.563 126.393 122.820 0.016 0.000 1.935 210 A HA 0.500 4.807 4.320 -0.021 0.000 0.214 210 A C 1.040 178.615 177.584 -0.016 0.000 1.178 210 A CA 0.936 52.969 52.037 -0.006 0.000 0.640 210 A CB -0.404 18.577 19.000 -0.031 0.000 0.825 210 A HN 0.707 nan 8.150 nan 0.000 0.447 211 G N -1.495 107.281 108.800 -0.040 0.000 2.672 211 G HA2 0.566 4.513 3.960 -0.021 0.000 0.292 211 G HA3 0.566 4.513 3.960 -0.021 0.000 0.292 211 G C -1.281 173.661 174.900 0.070 0.000 1.375 211 G CA -0.588 44.512 45.100 -0.000 0.000 0.890 211 G HN 0.136 nan 8.290 nan 0.000 0.476 212 I N 0.844 121.507 120.570 0.154 0.000 2.466 212 I HA 0.243 4.400 4.170 -0.021 0.000 0.289 212 I C 0.029 176.266 176.117 0.201 0.000 1.026 212 I CA -1.072 60.322 61.300 0.157 0.000 1.078 212 I CB 2.303 40.358 38.000 0.091 0.000 1.249 212 I HN 0.124 nan 8.210 nan 0.000 0.429 213 V N 5.167 125.201 119.914 0.200 0.000 2.509 213 V HA -0.069 4.038 4.120 -0.021 0.000 0.297 213 V C 0.959 177.007 176.094 -0.077 0.000 1.014 213 V CA 0.843 63.136 62.300 -0.011 0.000 1.127 213 V CB 0.789 32.610 31.823 -0.003 0.000 0.925 213 V HN 0.974 nan 8.190 nan 0.000 0.480 214 S N 5.156 120.737 115.700 -0.198 0.000 2.811 214 S HA 0.332 4.789 4.470 -0.021 0.000 0.237 214 S C -0.009 174.624 174.600 0.056 0.000 1.038 214 S CA 0.092 58.259 58.200 -0.055 0.000 0.881 214 S CB 0.458 63.627 63.200 -0.052 0.000 0.815 214 S HN 0.880 nan 8.310 nan 0.000 0.582 215 W N -2.020 119.124 121.300 -0.260 0.000 2.937 215 W HA 0.489 5.136 4.660 -0.021 0.000 0.360 215 W C 0.507 176.854 176.519 -0.288 0.000 1.215 215 W CA -0.433 56.759 57.345 -0.254 0.000 1.183 215 W CB 0.115 29.414 29.460 -0.270 0.000 1.458 215 W HN 0.725 nan 8.180 nan 0.000 0.574 216 G N 0.217 109.067 108.800 0.083 0.000 2.258 216 G HA2 -0.282 3.665 3.960 -0.021 0.000 0.233 216 G HA3 -0.282 3.665 3.960 -0.021 0.000 0.233 216 G C 0.397 175.355 174.900 0.097 0.000 1.006 216 G CA 0.369 45.523 45.100 0.090 0.000 0.620 216 G HN 0.732 nan 8.290 nan 0.000 0.511 217 S N 1.389 117.070 115.700 -0.032 0.000 2.519 217 S HA 0.491 4.949 4.470 -0.021 0.000 0.245 217 S C 1.785 176.397 174.600 0.021 0.000 1.152 217 S CA 0.805 58.997 58.200 -0.014 0.000 1.175 217 S CB 0.583 63.729 63.200 -0.089 0.000 0.829 217 S HN 0.991 nan 8.310 nan 0.000 0.472 218 G N 1.560 110.396 108.800 0.060 0.000 2.394 218 G HA2 0.058 4.005 3.960 -0.021 0.000 0.214 218 G HA3 0.058 4.005 3.960 -0.021 0.000 0.214 218 G C 0.604 175.532 174.900 0.047 0.000 1.176 218 G CA 0.941 46.074 45.100 0.055 0.000 0.786 218 G HN 0.570 nan 8.290 nan 0.000 0.533 219 V N -2.945 117.004 119.914 0.057 0.000 2.769 219 V HA 0.441 4.548 4.120 -0.021 0.000 0.312 219 V C 0.804 176.924 176.094 0.043 0.000 1.061 219 V CA -1.023 61.304 62.300 0.045 0.000 0.931 219 V CB 1.120 32.969 31.823 0.044 0.000 1.010 219 V HN 0.147 nan 8.190 nan 0.000 0.433 220 c N 1.674 120.294 118.600 0.033 0.000 2.448 220 c HA -0.030 4.527 4.570 -0.021 0.000 0.280 220 c C 2.937 177.043 174.090 0.027 0.000 1.398 220 c CA 1.051 57.397 56.329 0.030 0.000 1.774 220 c CB -1.431 41.093 42.510 0.024 0.000 1.888 220 c HN 1.098 nan 8.230 nan 0.000 0.519 221 S N 0.440 116.156 115.700 0.026 0.000 2.383 221 S HA -0.092 4.366 4.470 -0.021 0.000 0.227 221 S C 0.824 175.435 174.600 0.019 0.000 1.026 221 S CA 1.075 59.287 58.200 0.020 0.000 0.981 221 S CB -0.936 62.276 63.200 0.018 0.000 0.818 221 S HN 0.556 nan 8.310 nan 0.000 0.472 222 T N 2.582 117.154 114.554 0.029 0.000 2.901 222 T HA 0.293 4.630 4.350 -0.021 0.000 0.301 222 T C 0.700 175.409 174.700 0.016 0.000 1.012 222 T CA 0.098 62.213 62.100 0.025 0.000 1.135 222 T CB 1.335 70.235 68.868 0.055 0.000 0.936 222 T HN 0.332 nan 8.240 nan 0.000 0.539 223 S N 2.171 117.863 115.700 -0.012 0.000 2.572 223 S HA 0.118 4.575 4.470 -0.021 0.000 0.228 223 S C 1.026 175.599 174.600 -0.045 0.000 0.963 223 S CA -0.573 57.616 58.200 -0.019 0.000 0.939 223 S CB -0.347 62.838 63.200 -0.024 0.000 0.804 223 S HN 0.888 nan 8.310 nan 0.000 0.480 224 T N 1.281 115.790 114.554 -0.075 0.000 2.868 224 T HA 0.489 4.826 4.350 -0.021 0.000 0.292 224 T C -2.820 171.873 174.700 -0.012 0.000 1.028 224 T CA -1.580 60.424 62.100 -0.160 0.000 1.059 224 T CB 0.193 68.796 68.868 -0.442 0.000 0.991 224 T HN 0.042 nan 8.240 nan 0.000 0.531 225 P HA 0.335 nan 4.420 nan 0.000 0.269 225 P C 0.220 177.646 177.300 0.210 0.000 1.209 225 P CA -0.205 62.968 63.100 0.122 0.000 0.776 225 P CB 0.161 31.936 31.700 0.125 0.000 0.876 226 G N 1.411 110.268 108.800 0.096 0.000 2.353 226 G HA2 0.425 4.372 3.960 -0.021 0.000 0.284 226 G HA3 0.425 4.372 3.960 -0.021 0.000 0.284 226 G C -0.614 174.075 174.900 -0.351 0.000 1.172 226 G CA -0.371 44.650 45.100 -0.132 0.000 0.854 226 G HN 0.344 nan 8.290 nan 0.000 0.485 227 V N 2.961 122.427 119.914 -0.746 0.000 2.432 227 V HA 0.354 4.461 4.120 -0.021 0.000 0.275 227 V C -0.622 174.960 176.094 -0.854 0.000 1.043 227 V CA -0.384 61.381 62.300 -0.891 0.000 0.925 227 V CB 0.070 30.787 31.823 -1.842 0.000 0.985 227 V HN 0.626 nan 8.190 nan 0.000 0.466 228 Y N 1.168 121.285 120.300 -0.307 0.000 2.509 228 Y HA 0.449 4.984 4.550 -0.025 0.000 0.341 228 Y C 0.778 176.598 175.900 -0.133 0.000 1.038 228 Y CA -0.921 57.072 58.100 -0.179 0.000 1.089 228 Y CB 1.778 40.177 38.460 -0.101 0.000 1.241 228 Y HN 0.501 nan 8.280 nan 0.000 0.468 229 S N 2.099 117.845 115.700 0.076 0.000 2.455 229 S HA 0.146 4.603 4.470 -0.021 0.000 0.278 229 S C 0.131 174.765 174.600 0.056 0.000 1.216 229 S CA -0.680 57.546 58.200 0.043 0.000 1.055 229 S CB -0.019 63.200 63.200 0.031 0.000 0.939 229 S HN 0.493 nan 8.310 nan 0.000 0.494 230 R N 3.575 124.099 120.500 0.039 0.000 2.474 230 R HA 0.066 4.393 4.340 -0.021 0.000 0.339 230 R C 0.712 177.036 176.300 0.041 0.000 1.033 230 R CA -0.119 56.003 56.100 0.036 0.000 0.997 230 R CB -0.176 30.141 30.300 0.028 0.000 0.963 230 R HN 0.555 nan 8.270 nan 0.000 0.438 231 V N 3.437 123.379 119.914 0.046 0.000 2.358 231 V HA -0.268 3.839 4.120 -0.021 0.000 0.246 231 V C 2.420 178.552 176.094 0.063 0.000 1.047 231 V CA 2.332 64.669 62.300 0.061 0.000 1.035 231 V CB -0.589 31.270 31.823 0.060 0.000 0.658 231 V HN 0.966 nan 8.190 nan 0.000 0.452 232 T N -0.421 114.161 114.554 0.047 0.000 2.699 232 T HA -0.235 4.102 4.350 -0.021 0.000 0.268 232 T C 1.887 176.617 174.700 0.050 0.000 1.036 232 T CA 1.692 63.818 62.100 0.044 0.000 1.147 232 T CB -0.590 68.296 68.868 0.030 0.000 0.862 232 T HN 0.492 nan 8.240 nan 0.000 0.446 233 A N 1.213 124.061 122.820 0.046 0.000 2.015 233 A HA 0.317 4.624 4.320 -0.021 0.000 0.219 233 A C 2.261 179.883 177.584 0.064 0.000 1.163 233 A CA 0.874 52.939 52.037 0.046 0.000 0.646 233 A CB -0.623 18.396 19.000 0.033 0.000 0.806 233 A HN 0.578 nan 8.150 nan 0.000 0.448 234 L N -0.749 120.522 121.223 0.080 0.000 2.592 234 L HA 0.077 4.405 4.340 -0.021 0.000 0.227 234 L C 2.093 179.092 176.870 0.215 0.000 1.127 234 L CA -0.271 54.648 54.840 0.131 0.000 0.884 234 L CB -0.173 41.944 42.059 0.097 0.000 1.065 234 L HN 0.250 nan 8.230 nan 0.000 0.457 235 M N 0.223 119.909 119.600 0.144 0.000 2.159 235 M HA -0.075 4.392 4.480 -0.021 0.000 0.263 235 M C -0.237 176.132 176.300 0.115 0.000 1.063 235 M CA 1.791 57.164 55.300 0.122 0.000 1.110 235 M CB -1.830 30.814 32.600 0.074 0.000 1.374 235 M HN 0.022 nan 8.290 nan 0.000 0.411 236 P HA -0.203 nan 4.420 nan 0.000 0.216 236 P C 1.417 178.796 177.300 0.131 0.000 1.153 236 P CA 1.355 64.515 63.100 0.101 0.000 0.858 236 P CB -0.402 31.358 31.700 0.101 0.000 0.789 237 W N -0.014 121.292 121.300 0.010 0.000 2.388 237 W HA -0.142 4.503 4.660 -0.025 0.000 0.294 237 W C 1.810 178.334 176.519 0.010 0.000 1.212 237 W CA 1.086 58.437 57.345 0.010 0.000 1.271 237 W CB -0.825 28.642 29.460 0.011 0.000 1.126 237 W HN -0.317 nan 8.180 nan 0.000 0.535 238 V N 1.088 121.035 119.914 0.056 0.000 2.295 238 V HA -0.343 3.765 4.120 -0.021 0.000 0.246 238 V C 2.274 178.237 176.094 -0.219 0.000 1.049 238 V CA 2.413 64.609 62.300 -0.173 0.000 1.024 238 V CB -1.116 30.752 31.823 0.075 0.000 0.648 238 V HN 0.253 nan 8.190 nan 0.000 0.447 239 Q N -0.603 119.136 119.800 -0.102 0.000 2.226 239 Q HA -0.249 4.078 4.340 -0.021 0.000 0.204 239 Q C 2.334 178.258 176.000 -0.128 0.000 0.975 239 Q CA 1.423 57.173 55.803 -0.088 0.000 0.866 239 Q CB -0.176 28.541 28.738 -0.035 0.000 0.915 239 Q HN 0.687 nan 8.270 nan 0.000 0.440 240 Q N 0.214 119.910 119.800 -0.173 0.000 2.167 240 Q HA -0.136 4.191 4.340 -0.021 0.000 0.202 240 Q C 2.142 178.014 176.000 -0.213 0.000 0.970 240 Q CA 1.294 56.995 55.803 -0.172 0.000 0.855 240 Q CB -0.071 28.568 28.738 -0.165 0.000 0.911 240 Q HN 0.595 nan 8.270 nan 0.000 0.438 241 I N -3.284 117.090 120.570 -0.326 0.000 3.035 241 I HA -0.036 4.121 4.170 -0.021 0.000 0.271 241 I C 1.616 177.619 176.117 -0.190 0.000 1.190 241 I CA 0.565 61.694 61.300 -0.284 0.000 1.472 241 I CB -0.066 37.684 38.000 -0.417 0.000 1.116 241 I HN 0.030 nan 8.210 nan 0.000 0.443 242 L N 0.723 121.840 121.223 -0.177 0.000 2.376 242 L HA 0.089 4.416 4.340 -0.021 0.000 0.219 242 L C 0.881 177.704 176.870 -0.079 0.000 1.133 242 L CA 0.703 55.476 54.840 -0.111 0.000 0.816 242 L CB -0.365 41.639 42.059 -0.092 0.000 0.933 242 L HN 0.311 nan 8.230 nan 0.000 0.449 243 E N 0.000 120.151 120.200 -0.081 0.000 2.725 243 E HA 0.000 4.337 4.350 -0.021 0.000 0.291 243 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 243 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440