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 1t5k_1_C DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.264 176.300 -0.061 0.000 2.045 1 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 1 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 2 K N -0.022 120.331 120.400 -0.078 0.000 2.417 2 K HA 0.581 4.901 4.320 -0.000 0.000 0.196 2 K C 0.138 176.578 176.600 -0.268 0.000 1.023 2 K CA 0.064 56.294 56.287 -0.095 0.000 1.122 2 K CB 0.830 33.341 32.500 0.018 0.000 0.850 2 K HN 0.357 nan 8.250 nan 0.000 0.521 3 A N 0.756 123.378 122.820 -0.330 0.000 2.549 3 A HA 0.519 4.839 4.320 -0.000 0.000 0.297 3 A C -0.576 176.819 177.584 -0.315 0.000 1.061 3 A CA -0.808 50.947 52.037 -0.470 0.000 0.690 3 A CB 1.219 19.723 19.000 -0.826 0.000 1.287 3 A HN 0.111 nan 8.150 nan 0.000 0.402 4 T N -0.904 113.478 114.554 -0.286 0.000 2.912 4 T HA 0.763 5.113 4.350 -0.000 0.000 0.288 4 T C -0.456 174.109 174.700 -0.226 0.000 1.030 4 T CA -0.525 61.455 62.100 -0.201 0.000 1.020 4 T CB 1.043 69.827 68.868 -0.141 0.000 1.056 4 T HN 0.491 nan 8.240 nan 0.000 0.480 5 I N 3.087 123.555 120.570 -0.170 0.000 2.405 5 I HA 0.271 4.441 4.170 -0.000 0.000 0.280 5 I C -1.667 174.377 176.117 -0.121 0.000 1.027 5 I CA -2.357 58.839 61.300 -0.172 0.000 1.161 5 I CB 1.690 39.631 38.000 -0.099 0.000 1.300 5 I HN 0.510 nan 8.210 nan 0.000 0.463 6 P HA -0.133 nan 4.420 nan 0.000 0.215 6 P C 0.445 177.702 177.300 -0.072 0.000 1.157 6 P CA 1.117 64.156 63.100 -0.102 0.000 0.874 6 P CB 0.284 31.918 31.700 -0.110 0.000 0.790 7 S N -0.929 114.759 115.700 -0.020 0.000 2.647 7 S HA 0.164 4.634 4.470 -0.000 0.000 0.300 7 S C 0.815 175.529 174.600 0.190 0.000 1.129 7 S CA -0.627 57.618 58.200 0.076 0.000 1.029 7 S CB 0.620 63.900 63.200 0.133 0.000 1.007 7 S HN -0.099 nan 8.310 nan 0.000 0.484 8 E N 1.996 122.288 120.200 0.153 0.000 2.268 8 E HA -0.013 4.336 4.350 -0.000 0.000 0.195 8 E C 0.591 177.326 176.600 0.225 0.000 0.995 8 E CA 0.469 56.986 56.400 0.195 0.000 0.836 8 E CB 0.144 29.898 29.700 0.090 0.000 0.763 8 E HN 0.460 nan 8.360 nan 0.000 0.491 9 S N 0.761 116.585 115.700 0.208 0.000 2.549 9 S HA 0.408 4.878 4.470 -0.000 0.000 0.297 9 S C -2.587 172.185 174.600 0.286 0.000 1.115 9 S CA -1.935 56.369 58.200 0.174 0.000 1.059 9 S CB 1.390 64.659 63.200 0.116 0.000 1.046 9 S HN -0.251 nan 8.310 nan 0.000 0.506 10 P HA 0.359 nan 4.420 nan 0.000 0.272 10 P C -1.047 176.368 177.300 0.191 0.000 1.240 10 P CA -0.153 63.024 63.100 0.129 0.000 0.791 10 P CB 0.187 31.890 31.700 0.004 0.000 0.978 11 F N -2.088 117.922 119.950 0.101 0.000 2.643 11 F HA 0.800 5.327 4.527 -0.000 0.000 0.314 11 F C -0.510 175.330 175.800 0.067 0.000 1.096 11 F CA -2.099 55.942 58.000 0.069 0.000 0.953 11 F CB 0.350 39.385 39.000 0.058 0.000 1.345 11 F HN 0.297 nan 8.300 nan 0.000 0.468 12 A N 0.882 123.825 122.820 0.206 0.000 2.520 12 A HA 0.498 4.818 4.320 -0.000 0.000 0.235 12 A C 1.378 179.022 177.584 0.101 0.000 1.065 12 A CA 0.143 52.244 52.037 0.107 0.000 0.764 12 A CB -0.201 18.865 19.000 0.110 0.000 1.002 12 A HN 1.590 nan 8.150 nan 0.000 0.502 13 A N 2.212 125.057 122.820 0.040 0.000 1.917 13 A HA 0.050 4.369 4.320 -0.000 0.000 0.219 13 A C 2.299 179.936 177.584 0.088 0.000 1.182 13 A CA 2.455 54.519 52.037 0.046 0.000 0.633 13 A CB -0.996 18.024 19.000 0.034 0.000 0.819 13 A HN 1.838 nan 8.150 nan 0.000 0.448 14 A N -0.519 122.352 122.820 0.085 0.000 2.121 14 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 14 A C 1.670 179.315 177.584 0.102 0.000 1.154 14 A CA 1.377 53.461 52.037 0.080 0.000 0.679 14 A CB -0.400 18.636 19.000 0.061 0.000 0.795 14 A HN 0.673 nan 8.150 nan 0.000 0.458 15 E N -0.422 119.875 120.200 0.163 0.000 2.489 15 E HA 0.132 4.481 4.350 -0.000 0.000 0.193 15 E C -0.394 176.339 176.600 0.222 0.000 1.057 15 E CA -0.344 56.164 56.400 0.179 0.000 0.866 15 E CB 0.284 30.121 29.700 0.227 0.000 0.916 15 E HN 0.361 nan 8.360 nan 0.000 0.500 16 V N 2.041 122.110 119.914 0.258 0.000 2.686 16 V HA 0.176 4.296 4.120 -0.000 0.000 0.295 16 V C 0.596 176.759 176.094 0.115 0.000 1.055 16 V CA -0.505 61.943 62.300 0.247 0.000 1.050 16 V CB 1.070 33.008 31.823 0.192 0.000 0.984 16 V HN 0.179 nan 8.190 nan 0.000 0.482 17 A N 4.001 126.869 122.820 0.079 0.000 2.498 17 A HA 0.161 4.481 4.320 -0.000 0.000 0.239 17 A C 0.284 177.888 177.584 0.034 0.000 1.068 17 A CA -0.379 51.681 52.037 0.038 0.000 0.766 17 A CB -0.118 18.892 19.000 0.017 0.000 1.003 17 A HN 0.867 nan 8.150 nan 0.000 0.497 18 D N 0.812 121.226 120.400 0.024 0.000 2.414 18 D HA 0.354 4.994 4.640 -0.000 0.000 0.242 18 D C 1.320 177.627 176.300 0.012 0.000 1.129 18 D CA 1.783 55.794 54.000 0.019 0.000 0.885 18 D CB 0.890 41.699 40.800 0.015 0.000 1.198 18 D HN 1.087 nan 8.370 nan 0.000 0.437 19 G N 1.080 109.886 108.800 0.010 0.000 2.179 19 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 19 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 19 G C 0.556 175.456 174.900 0.000 0.000 0.977 19 G CA 0.327 45.429 45.100 0.004 0.000 0.641 19 G HN 0.854 nan 8.290 nan 0.000 0.533 20 A N -0.129 122.693 122.820 0.005 0.000 2.466 20 A HA 0.609 4.929 4.320 -0.000 0.000 0.238 20 A C 0.750 178.322 177.584 -0.020 0.000 1.074 20 A CA 0.173 52.210 52.037 -0.001 0.000 0.774 20 A CB 0.216 19.226 19.000 0.016 0.000 1.015 20 A HN 0.851 nan 8.150 nan 0.000 0.498 21 I N 1.735 122.282 120.570 -0.039 0.000 2.505 21 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 21 I C -0.527 175.521 176.117 -0.115 0.000 1.104 21 I CA 0.253 61.512 61.300 -0.069 0.000 1.387 21 I CB 0.410 38.364 38.000 -0.076 0.000 1.404 21 I HN 0.213 nan 8.210 nan 0.000 0.528 22 V N 7.621 127.469 119.914 -0.110 0.000 2.588 22 V HA 0.357 4.477 4.120 -0.000 0.000 0.304 22 V C -0.147 175.854 176.094 -0.156 0.000 1.042 22 V CA -0.699 61.521 62.300 -0.133 0.000 0.877 22 V CB 2.313 34.105 31.823 -0.051 0.000 0.996 22 V HN 0.332 nan 8.190 nan 0.000 0.425 23 V N 4.043 123.801 119.914 -0.261 0.000 2.347 23 V HA 0.396 4.516 4.120 -0.000 0.000 0.280 23 V C -0.181 175.937 176.094 0.040 0.000 1.021 23 V CA -0.726 61.486 62.300 -0.148 0.000 0.847 23 V CB 1.461 33.090 31.823 -0.323 0.000 0.990 23 V HN 0.808 nan 8.190 nan 0.000 0.444 24 D N 4.551 125.008 120.400 0.094 0.000 2.304 24 D HA 0.461 5.101 4.640 -0.000 0.000 0.247 24 D C -0.264 176.154 176.300 0.196 0.000 1.089 24 D CA 0.092 54.170 54.000 0.129 0.000 0.910 24 D CB 2.248 43.098 40.800 0.082 0.000 1.199 24 D HN 0.346 nan 8.370 nan 0.000 0.426 25 I N 1.119 121.791 120.570 0.171 0.000 2.410 25 I HA 0.543 4.713 4.170 -0.000 0.000 0.286 25 I C -0.215 175.929 176.117 0.045 0.000 1.009 25 I CA -0.541 60.813 61.300 0.090 0.000 1.111 25 I CB 1.618 39.663 38.000 0.075 0.000 1.262 25 I HN 0.267 nan 8.210 nan 0.000 0.443 26 A N 5.204 128.025 122.820 0.001 0.000 2.594 26 A HA 0.611 4.931 4.320 -0.000 0.000 0.295 26 A C -0.269 177.314 177.584 -0.002 0.000 1.071 26 A CA -0.698 51.353 52.037 0.024 0.000 0.685 26 A CB 1.360 20.383 19.000 0.037 0.000 1.285 26 A HN 0.665 nan 8.150 nan 0.000 0.405 27 K N 2.224 122.637 120.400 0.021 0.000 3.156 27 K HA -0.173 4.147 4.320 -0.000 0.000 0.266 27 K C 0.037 176.630 176.600 -0.012 0.000 0.966 27 K CA 0.957 57.252 56.287 0.013 0.000 0.719 27 K CB -1.385 31.121 32.500 0.009 0.000 1.333 27 K HN 1.297 nan 8.250 nan 0.000 0.468 28 M N -2.615 116.969 119.600 -0.025 0.000 2.576 28 M HA -0.227 4.253 4.480 -0.000 0.000 0.200 28 M C -0.371 175.824 176.300 -0.176 0.000 0.487 28 M CA 1.690 56.933 55.300 -0.096 0.000 0.553 28 M CB -1.893 30.716 32.600 0.016 0.000 2.042 28 M HN 0.369 nan 8.290 nan 0.000 0.758 29 K N -0.827 119.435 120.400 -0.230 0.000 2.527 29 K HA 0.600 4.920 4.320 -0.000 0.000 0.260 29 K C -1.014 175.451 176.600 -0.224 0.000 0.937 29 K CA -0.729 55.440 56.287 -0.197 0.000 0.826 29 K CB 1.776 34.252 32.500 -0.040 0.000 1.359 29 K HN -0.097 nan 8.250 nan 0.000 0.434 30 Y N 1.680 121.995 120.300 0.025 0.000 2.359 30 Y HA 0.040 4.589 4.550 -0.000 0.000 0.334 30 Y C 1.232 177.188 175.900 0.094 0.000 1.058 30 Y CA -0.007 58.163 58.100 0.118 0.000 1.244 30 Y CB 0.712 39.300 38.460 0.213 0.000 1.187 30 Y HN 0.652 nan 8.280 nan 0.000 0.510 31 E N 1.118 121.455 120.200 0.229 0.000 2.481 31 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 31 E C -0.195 176.480 176.600 0.125 0.000 1.047 31 E CA 0.566 57.047 56.400 0.135 0.000 0.867 31 E CB 0.248 30.006 29.700 0.097 0.000 0.858 31 E HN 0.526 nan 8.360 nan 0.000 0.513 32 T N 1.886 116.536 114.554 0.160 0.000 3.155 32 T HA 0.164 4.513 4.350 -0.000 0.000 0.384 32 T C -2.127 172.659 174.700 0.143 0.000 1.351 32 T CA -1.387 60.786 62.100 0.122 0.000 1.198 32 T CB 1.403 70.324 68.868 0.087 0.000 1.106 32 T HN -0.079 nan 8.240 nan 0.000 0.564 33 P HA -0.085 nan 4.420 nan 0.000 0.216 33 P C 0.297 177.625 177.300 0.046 0.000 1.150 33 P CA 1.023 64.168 63.100 0.075 0.000 0.843 33 P CB 0.408 32.142 31.700 0.057 0.000 0.787 34 E N -0.515 119.724 120.200 0.065 0.000 2.283 34 E HA 0.381 4.731 4.350 -0.000 0.000 0.258 34 E C -1.708 174.942 176.600 0.083 0.000 0.893 34 E CA -0.881 55.550 56.400 0.051 0.000 0.798 34 E CB 0.661 30.394 29.700 0.055 0.000 1.242 34 E HN -0.184 nan 8.360 nan 0.000 0.414 35 L N 4.995 126.243 121.223 0.042 0.000 2.307 35 L HA 0.411 4.750 4.340 -0.000 0.000 0.284 35 L C -1.250 175.592 176.870 -0.047 0.000 1.023 35 L CA -0.434 54.429 54.840 0.039 0.000 0.810 35 L CB 1.231 43.289 42.059 -0.001 0.000 1.231 35 L HN 0.603 nan 8.230 nan 0.000 0.423 36 H N 4.995 124.050 119.070 -0.025 0.000 2.519 36 H HA 0.620 5.176 4.556 0.000 0.000 0.316 36 H C -0.393 174.909 175.328 -0.043 0.000 1.065 36 H CA -0.224 55.807 56.048 -0.029 0.000 1.264 36 H CB 1.679 31.431 29.762 -0.016 0.000 1.413 36 H HN 0.620 nan 8.280 nan 0.000 0.465 37 V N 0.653 120.572 119.914 0.009 0.000 3.156 37 V HA 0.589 4.709 4.120 -0.000 0.000 0.310 37 V C -0.586 175.515 176.094 0.012 0.000 1.234 37 V CA -1.156 61.141 62.300 -0.005 0.000 1.065 37 V CB 2.563 34.350 31.823 -0.059 0.000 1.088 37 V HN 0.543 nan 8.190 nan 0.000 0.451 38 K N 0.339 120.751 120.400 0.020 0.000 2.221 38 K HA 0.711 5.031 4.320 -0.000 0.000 0.243 38 K C -1.028 175.599 176.600 0.045 0.000 0.968 38 K CA -0.934 55.373 56.287 0.033 0.000 0.846 38 K CB 2.207 34.724 32.500 0.029 0.000 1.141 38 K HN 0.574 nan 8.250 nan 0.000 0.434 39 V N 1.942 121.889 119.914 0.055 0.000 2.584 39 V HA 0.021 4.141 4.120 -0.000 0.000 0.303 39 V C 1.370 177.496 176.094 0.054 0.000 1.035 39 V CA 1.905 64.246 62.300 0.069 0.000 1.172 39 V CB 0.069 31.929 31.823 0.062 0.000 0.896 39 V HN 1.170 nan 8.190 nan 0.000 0.486 40 G N 3.714 112.551 108.800 0.061 0.000 2.213 40 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 40 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 40 G C -0.046 174.876 174.900 0.037 0.000 0.991 40 G CA 0.012 45.133 45.100 0.035 0.000 0.629 40 G HN 0.665 nan 8.290 nan 0.000 0.517 41 D N 1.227 121.662 120.400 0.059 0.000 2.372 41 D HA 0.521 5.161 4.640 -0.000 0.000 0.243 41 D C 0.386 176.735 176.300 0.083 0.000 1.121 41 D CA 0.690 54.721 54.000 0.052 0.000 0.898 41 D CB 1.039 41.863 40.800 0.040 0.000 1.202 41 D HN 0.070 nan 8.370 nan 0.000 0.428 42 T N 1.162 115.739 114.554 0.039 0.000 2.758 42 T HA 0.396 4.745 4.350 -0.000 0.000 0.285 42 T C -0.060 174.646 174.700 0.011 0.000 0.981 42 T CA -0.603 61.513 62.100 0.027 0.000 0.965 42 T CB 1.034 69.895 68.868 -0.012 0.000 0.927 42 T HN -0.041 nan 8.240 nan 0.000 0.448 43 V N 3.832 123.761 119.914 0.025 0.000 2.472 43 V HA 0.529 4.649 4.120 -0.000 0.000 0.290 43 V C 0.305 176.259 176.094 -0.234 0.000 1.037 43 V CA -0.619 61.583 62.300 -0.163 0.000 0.908 43 V CB 1.891 33.570 31.823 -0.240 0.000 0.985 43 V HN 0.931 nan 8.190 nan 0.000 0.454 44 T N 4.309 118.683 114.554 -0.300 0.000 2.809 44 T HA 0.374 4.724 4.350 -0.000 0.000 0.284 44 T C -0.659 173.915 174.700 -0.210 0.000 0.992 44 T CA -0.288 61.739 62.100 -0.122 0.000 0.957 44 T CB 0.620 69.495 68.868 0.013 0.000 0.942 44 T HN 0.559 nan 8.240 nan 0.000 0.439 45 W N 3.830 125.163 121.300 0.055 0.000 2.315 45 W HA 0.537 5.197 4.660 0.000 0.000 0.316 45 W C -0.261 176.286 176.519 0.047 0.000 1.211 45 W CA -0.844 56.551 57.345 0.084 0.000 1.201 45 W CB 0.655 30.193 29.460 0.129 0.000 1.184 45 W HN 0.411 nan 8.180 nan 0.000 0.544 46 I N 3.400 124.102 120.570 0.221 0.000 2.447 46 I HA 0.066 4.236 4.170 -0.000 0.000 0.287 46 I C -0.011 176.198 176.117 0.154 0.000 1.023 46 I CA -0.837 60.539 61.300 0.127 0.000 1.083 46 I CB 1.546 39.584 38.000 0.062 0.000 1.245 46 I HN 0.245 nan 8.210 nan 0.000 0.434 47 N N 5.629 124.411 118.700 0.136 0.000 2.430 47 N HA 0.198 4.938 4.740 -0.000 0.000 0.265 47 N C 0.571 176.142 175.510 0.101 0.000 1.100 47 N CA -0.106 53.032 53.050 0.145 0.000 0.961 47 N CB 0.940 39.519 38.487 0.153 0.000 1.075 47 N HN 0.373 nan 8.380 nan 0.000 0.478 48 R N 1.547 122.108 120.500 0.101 0.000 2.334 48 R HA 0.125 4.465 4.340 -0.000 0.000 0.212 48 R C -0.144 176.196 176.300 0.066 0.000 0.897 48 R CA 0.176 56.319 56.100 0.072 0.000 1.056 48 R CB -0.236 30.102 30.300 0.063 0.000 1.046 48 R HN 0.759 nan 8.270 nan 0.000 0.513 49 E N -1.191 119.062 120.200 0.087 0.000 2.281 49 E HA 0.616 4.966 4.350 -0.000 0.000 0.262 49 E C 0.133 176.754 176.600 0.036 0.000 0.933 49 E CA -0.459 55.981 56.400 0.066 0.000 0.809 49 E CB 1.277 31.028 29.700 0.085 0.000 1.242 49 E HN -0.167 nan 8.360 nan 0.000 0.418 50 A N 1.377 124.206 122.820 0.015 0.000 1.972 50 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 50 A C 1.203 178.763 177.584 -0.040 0.000 1.169 50 A CA 0.932 52.965 52.037 -0.006 0.000 0.635 50 A CB -0.447 18.552 19.000 -0.002 0.000 0.810 50 A HN 0.622 nan 8.150 nan 0.000 0.446 51 M N 1.224 120.784 119.600 -0.066 0.000 2.227 51 M HA 0.309 4.788 4.480 -0.000 0.000 0.349 51 M C -2.741 173.358 176.300 -0.334 0.000 1.443 51 M CA -3.053 52.146 55.300 -0.169 0.000 1.110 51 M CB 0.216 32.708 32.600 -0.180 0.000 1.773 51 M HN -0.118 nan 8.290 nan 0.000 0.463 52 P HA 0.232 nan 4.420 nan 0.000 0.272 52 P C -1.224 175.842 177.300 -0.391 0.000 1.223 52 P CA 0.203 63.169 63.100 -0.223 0.000 0.784 52 P CB 0.558 32.185 31.700 -0.120 0.000 0.923 53 H N 0.415 119.491 119.070 0.010 0.000 3.017 53 H HA 0.380 4.936 4.556 -0.000 0.000 0.346 53 H C -0.227 175.083 175.328 -0.030 0.000 1.286 53 H CA -0.399 55.654 56.048 0.009 0.000 1.120 53 H CB 2.035 31.804 29.762 0.012 0.000 1.860 53 H HN 0.500 nan 8.280 nan 0.000 0.542 54 N N -0.296 118.463 118.700 0.099 0.000 3.229 54 N HA 0.439 5.178 4.740 -0.000 0.000 0.315 54 N C -0.989 174.483 175.510 -0.064 0.000 1.520 54 N CA -0.577 52.440 53.050 -0.055 0.000 0.769 54 N CB 1.330 39.727 38.487 -0.151 0.000 1.766 54 N HN 0.334 nan 8.380 nan 0.000 0.618 55 V N -3.296 116.463 119.914 -0.259 0.000 2.680 55 V HA 0.646 4.766 4.120 -0.000 0.000 0.309 55 V C -0.954 174.980 176.094 -0.267 0.000 1.052 55 V CA -0.643 61.419 62.300 -0.397 0.000 0.908 55 V CB 1.212 32.413 31.823 -1.035 0.000 1.001 55 V HN 0.985 nan 8.190 nan 0.000 0.431 56 H N 3.475 122.257 119.070 -0.479 0.000 2.934 56 H HA 0.660 5.216 4.556 -0.000 0.000 0.340 56 H C -2.036 173.041 175.328 -0.419 0.000 1.008 56 H CA -0.841 54.971 56.048 -0.393 0.000 1.317 56 H CB 1.554 30.945 29.762 -0.618 0.000 1.670 56 H HN 0.676 nan 8.280 nan 0.000 0.516 57 F N 5.582 125.658 119.950 0.210 0.000 2.411 57 F HA 0.240 4.767 4.527 -0.000 0.000 0.352 57 F C 0.388 176.353 175.800 0.275 0.000 1.123 57 F CA -0.793 57.339 58.000 0.220 0.000 1.044 57 F CB 1.254 40.356 39.000 0.171 0.000 1.135 57 F HN 0.290 nan 8.300 nan 0.000 0.461 58 V N 1.026 121.149 119.914 0.348 0.000 3.385 58 V HA 0.743 4.863 4.120 -0.000 0.000 0.301 58 V C 0.572 176.805 176.094 0.232 0.000 1.082 58 V CA -1.203 61.261 62.300 0.274 0.000 1.085 58 V CB 0.532 32.453 31.823 0.163 0.000 1.152 58 V HN 0.919 nan 8.190 nan 0.000 0.465 59 A N 1.423 124.348 122.820 0.175 0.000 2.546 59 A HA 0.508 4.828 4.320 -0.000 0.000 0.243 59 A C 1.493 179.149 177.584 0.121 0.000 1.063 59 A CA 0.569 52.684 52.037 0.131 0.000 0.757 59 A CB -0.868 18.190 19.000 0.098 0.000 0.991 59 A HN 2.816 nan 8.150 nan 0.000 0.503 60 G N 0.907 109.777 108.800 0.116 0.000 2.176 60 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.232 60 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.232 60 G C 0.669 175.654 174.900 0.141 0.000 0.986 60 G CA 0.489 45.652 45.100 0.106 0.000 0.643 60 G HN 1.161 nan 8.290 nan 0.000 0.522 61 V N 0.223 120.259 119.914 0.203 0.000 2.484 61 V HA 0.310 4.430 4.120 -0.000 0.000 0.236 61 V C 2.378 178.694 176.094 0.370 0.000 1.062 61 V CA 1.645 64.127 62.300 0.304 0.000 1.081 61 V CB -0.194 31.878 31.823 0.416 0.000 0.751 61 V HN 0.248 nan 8.190 nan 0.000 0.484 62 L N -0.274 121.092 121.223 0.238 0.000 2.592 62 L HA 0.527 4.867 4.340 -0.000 0.000 0.227 62 L C 0.769 177.661 176.870 0.036 0.000 1.127 62 L CA 0.676 55.550 54.840 0.056 0.000 0.884 62 L CB 0.234 42.162 42.059 -0.220 0.000 1.065 62 L HN 0.556 nan 8.230 nan 0.000 0.457 63 G N -0.866 107.985 108.800 0.084 0.000 2.343 63 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.289 63 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.289 63 G C -0.080 174.858 174.900 0.063 0.000 1.295 63 G CA -0.399 44.734 45.100 0.054 0.000 0.869 63 G HN 0.057 nan 8.290 nan 0.000 0.522 64 E N -0.170 120.056 120.200 0.045 0.000 2.085 64 E HA 0.087 4.437 4.350 -0.000 0.000 0.194 64 E C 1.505 178.135 176.600 0.051 0.000 0.994 64 E CA 1.298 57.725 56.400 0.044 0.000 0.801 64 E CB -0.025 29.692 29.700 0.030 0.000 0.743 64 E HN 0.783 nan 8.360 nan 0.000 0.453 65 A N 1.225 124.071 122.820 0.043 0.000 2.293 65 A HA 0.595 4.915 4.320 -0.000 0.000 0.302 65 A C -0.017 177.608 177.584 0.069 0.000 1.119 65 A CA -0.181 51.883 52.037 0.045 0.000 0.823 65 A CB 0.814 19.827 19.000 0.023 0.000 1.097 65 A HN 0.221 nan 8.150 nan 0.000 0.491 66 A N 0.574 123.446 122.820 0.087 0.000 2.425 66 A HA 0.487 4.807 4.320 -0.000 0.000 0.242 66 A C -0.128 177.496 177.584 0.067 0.000 1.077 66 A CA -0.051 52.064 52.037 0.131 0.000 0.781 66 A CB 0.002 19.105 19.000 0.170 0.000 1.020 66 A HN 1.179 nan 8.150 nan 0.000 0.494 67 L N 1.954 123.240 121.223 0.105 0.000 2.295 67 L HA 0.405 4.745 4.340 -0.000 0.000 0.281 67 L C 0.063 176.909 176.870 -0.040 0.000 1.018 67 L CA -0.348 54.511 54.840 0.032 0.000 0.841 67 L CB 0.737 42.814 42.059 0.030 0.000 1.218 67 L HN 0.773 nan 8.230 nan 0.000 0.424 68 K N 4.469 124.727 120.400 -0.237 0.000 2.292 68 K HA 0.431 4.751 4.320 -0.000 0.000 0.270 68 K C 0.202 176.635 176.600 -0.279 0.000 1.062 68 K CA -0.453 55.562 56.287 -0.452 0.000 0.916 68 K CB 1.042 33.184 32.500 -0.597 0.000 1.166 68 K HN 0.718 nan 8.250 nan 0.000 0.458 69 G N 4.274 112.910 108.800 -0.274 0.000 2.667 69 G HA2 0.184 4.144 3.960 -0.000 0.000 0.250 69 G HA3 0.184 4.144 3.960 -0.000 0.000 0.250 69 G C -2.328 172.298 174.900 -0.456 0.000 1.212 69 G CA -0.997 43.828 45.100 -0.458 0.000 0.874 69 G HN 0.493 nan 8.290 nan 0.000 0.561 70 P HA 0.143 nan 4.420 nan 0.000 0.274 70 P C -0.137 176.986 177.300 -0.296 0.000 1.237 70 P CA -0.430 62.460 63.100 -0.349 0.000 0.793 70 P CB 0.790 32.310 31.700 -0.299 0.000 0.977 71 M N 2.116 121.611 119.600 -0.176 0.000 2.217 71 M HA 0.189 4.669 4.480 -0.000 0.000 0.352 71 M C 0.500 176.745 176.300 -0.091 0.000 1.376 71 M CA 0.495 55.724 55.300 -0.119 0.000 1.107 71 M CB -0.466 32.079 32.600 -0.092 0.000 1.723 71 M HN 0.353 nan 8.290 nan 0.000 0.461 72 M N 4.018 123.584 119.600 -0.056 0.000 2.108 72 M HA 0.213 4.692 4.480 -0.000 0.000 0.354 72 M C 0.574 176.868 176.300 -0.011 0.000 1.229 72 M CA -0.392 54.895 55.300 -0.022 0.000 1.081 72 M CB 0.826 33.442 32.600 0.026 0.000 1.606 72 M HN 0.377 nan 8.290 nan 0.000 0.467 73 K N 2.175 122.566 120.400 -0.016 0.000 2.273 73 K HA 0.263 4.582 4.320 -0.000 0.000 0.240 73 K C -0.157 176.446 176.600 0.005 0.000 1.056 73 K CA -0.484 55.795 56.287 -0.014 0.000 0.910 73 K CB 0.309 32.802 32.500 -0.012 0.000 1.196 73 K HN 0.502 nan 8.250 nan 0.000 0.509 74 K N 1.833 122.237 120.400 0.006 0.000 2.484 74 K HA -0.117 4.203 4.320 -0.000 0.000 0.280 74 K C -0.405 176.208 176.600 0.021 0.000 1.013 74 K CA 0.621 56.920 56.287 0.020 0.000 1.029 74 K CB 0.220 32.729 32.500 0.016 0.000 0.902 74 K HN 0.381 nan 8.250 nan 0.000 0.481 75 E N 1.339 121.556 120.200 0.029 0.000 2.637 75 E HA -0.247 4.103 4.350 -0.000 0.000 0.265 75 E C -1.015 175.589 176.600 0.008 0.000 1.073 75 E CA 1.038 57.453 56.400 0.025 0.000 0.778 75 E CB -1.308 28.408 29.700 0.027 0.000 1.362 75 E HN 0.681 nan 8.360 nan 0.000 0.413 76 Q N -1.042 118.755 119.800 -0.005 0.000 2.351 76 Q HA 0.811 5.151 4.340 -0.000 0.000 0.273 76 Q C -0.344 175.597 176.000 -0.098 0.000 1.077 76 Q CA -0.354 55.414 55.803 -0.059 0.000 0.843 76 Q CB 2.425 31.138 28.738 -0.042 0.000 1.367 76 Q HN 0.198 nan 8.270 nan 0.000 0.449 77 A N 1.181 123.823 122.820 -0.297 0.000 2.479 77 A HA 0.780 5.100 4.320 -0.000 0.000 0.296 77 A C -2.101 175.204 177.584 -0.466 0.000 1.121 77 A CA -0.435 51.371 52.037 -0.385 0.000 0.743 77 A CB 1.567 20.208 19.000 -0.599 0.000 1.323 77 A HN 0.660 nan 8.150 nan 0.000 0.415 78 Y N 0.269 120.417 120.300 -0.254 0.000 2.436 78 Y HA 0.570 5.120 4.550 -0.000 0.000 0.327 78 Y C -0.759 175.289 175.900 0.248 0.000 1.138 78 Y CA -0.459 57.638 58.100 -0.006 0.000 1.042 78 Y CB 1.951 40.434 38.460 0.038 0.000 1.302 78 Y HN 0.680 nan 8.280 nan 0.000 0.439 79 S N 5.763 121.322 115.700 -0.235 0.000 2.532 79 S HA 0.824 5.294 4.470 -0.000 0.000 0.301 79 S C -1.341 173.052 174.600 -0.345 0.000 1.083 79 S CA -0.804 57.331 58.200 -0.108 0.000 1.025 79 S CB 1.589 64.815 63.200 0.044 0.000 1.056 79 S HN 0.582 nan 8.310 nan 0.000 0.494 80 L N 1.623 122.773 121.223 -0.123 0.000 2.408 80 L HA 0.512 4.852 4.340 -0.000 0.000 0.268 80 L C -0.611 176.082 176.870 -0.295 0.000 0.986 80 L CA -0.621 54.034 54.840 -0.307 0.000 0.820 80 L CB 2.447 44.248 42.059 -0.431 0.000 1.303 80 L HN 0.536 nan 8.230 nan 0.000 0.411 81 T N 2.302 116.646 114.554 -0.350 0.000 2.743 81 T HA 0.472 4.822 4.350 -0.000 0.000 0.292 81 T C -0.453 174.042 174.700 -0.342 0.000 0.972 81 T CA -0.188 61.779 62.100 -0.222 0.000 0.967 81 T CB 0.110 68.892 68.868 -0.145 0.000 0.926 81 T HN 0.083 nan 8.240 nan 0.000 0.459 82 F N 2.758 122.620 119.950 -0.146 0.000 2.424 82 F HA 0.286 4.813 4.527 -0.000 0.000 0.356 82 F C 1.875 177.605 175.800 -0.117 0.000 1.110 82 F CA -0.648 57.235 58.000 -0.195 0.000 1.161 82 F CB 1.099 39.980 39.000 -0.199 0.000 1.115 82 F HN 0.573 nan 8.300 nan 0.000 0.507 83 T N -1.139 113.413 114.554 -0.004 0.000 3.134 83 T HA 0.246 4.596 4.350 -0.000 0.000 0.260 83 T C -0.007 174.728 174.700 0.058 0.000 1.027 83 T CA -0.262 61.845 62.100 0.012 0.000 0.913 83 T CB -0.194 68.653 68.868 -0.036 0.000 1.046 83 T HN 0.639 nan 8.240 nan 0.000 0.553 84 E N 0.272 120.545 120.200 0.122 0.000 2.354 84 E HA 0.595 4.945 4.350 -0.000 0.000 0.283 84 E C -0.963 175.790 176.600 0.256 0.000 0.938 84 E CA -0.922 55.576 56.400 0.164 0.000 0.777 84 E CB 1.955 31.757 29.700 0.170 0.000 1.222 84 E HN 0.296 nan 8.360 nan 0.000 0.423 85 A N 1.999 124.926 122.820 0.178 0.000 2.448 85 A HA 0.687 5.007 4.320 -0.000 0.000 0.239 85 A C 0.612 178.292 177.584 0.160 0.000 1.080 85 A CA 0.953 53.086 52.037 0.160 0.000 0.779 85 A CB 0.225 19.273 19.000 0.080 0.000 1.026 85 A HN 0.911 nan 8.150 nan 0.000 0.499 86 G N -0.929 107.906 108.800 0.059 0.000 2.361 86 G HA2 0.436 4.396 3.960 -0.000 0.000 0.305 86 G HA3 0.436 4.396 3.960 -0.000 0.000 0.305 86 G C -0.811 173.866 174.900 -0.371 0.000 1.367 86 G CA -0.223 44.740 45.100 -0.229 0.000 0.951 86 G HN 0.990 nan 8.290 nan 0.000 0.615 87 T N 1.095 115.359 114.554 -0.483 0.000 2.772 87 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 87 T C -1.229 173.236 174.700 -0.391 0.000 0.994 87 T CA 0.049 61.963 62.100 -0.311 0.000 0.951 87 T CB 0.556 69.325 68.868 -0.164 0.000 0.933 87 T HN 0.379 nan 8.240 nan 0.000 0.447 88 Y N 2.334 122.713 120.300 0.131 0.000 2.478 88 Y HA 0.306 4.856 4.550 -0.000 0.000 0.329 88 Y C 0.638 176.761 175.900 0.373 0.000 0.967 88 Y CA -1.180 57.117 58.100 0.328 0.000 1.255 88 Y CB 0.616 39.372 38.460 0.494 0.000 1.103 88 Y HN 0.532 nan 8.280 nan 0.000 0.497 89 D N 3.139 123.737 120.400 0.330 0.000 2.304 89 D HA 0.232 4.872 4.640 -0.000 0.000 0.247 89 D C -0.547 175.794 176.300 0.068 0.000 1.089 89 D CA 0.217 54.288 54.000 0.119 0.000 0.910 89 D CB 1.525 42.344 40.800 0.032 0.000 1.199 89 D HN 0.567 nan 8.370 nan 0.000 0.426 90 Y N -1.725 118.414 120.300 -0.269 0.000 2.655 90 Y HA 0.538 5.088 4.550 -0.000 0.000 0.336 90 Y C -0.591 175.147 175.900 -0.270 0.000 1.154 90 Y CA -1.084 56.661 58.100 -0.591 0.000 1.055 90 Y CB 1.496 39.082 38.460 -1.457 0.000 1.295 90 Y HN 0.468 nan 8.280 nan 0.000 0.465 91 H N -0.584 118.388 119.070 -0.163 0.000 2.966 91 H HA 0.518 5.074 4.556 -0.000 0.000 0.330 91 H C -1.503 173.890 175.328 0.108 0.000 1.292 91 H CA -1.272 54.757 56.048 -0.032 0.000 1.127 91 H CB 1.535 31.224 29.762 -0.121 0.000 1.863 91 H HN 1.087 nan 8.280 nan 0.000 0.543 92 C N 2.518 121.931 119.300 0.188 0.000 2.325 92 C HA 0.227 4.687 4.460 -0.000 0.000 0.347 92 C C 1.878 176.919 174.990 0.085 0.000 1.263 92 C CA 0.481 59.558 59.018 0.099 0.000 1.806 92 C CB -0.592 27.209 27.740 0.103 0.000 2.405 92 C HN 0.875 nan 8.230 nan 0.000 0.537 93 T N 6.235 120.810 114.554 0.034 0.000 2.597 93 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 93 T C -0.666 174.062 174.700 0.046 0.000 1.053 93 T CA 2.530 64.712 62.100 0.137 0.000 1.165 93 T CB -0.968 67.990 68.868 0.150 0.000 0.863 93 T HN 0.808 nan 8.240 nan 0.000 0.427 94 P HA 0.035 nan 4.420 nan 0.000 0.241 94 P C -0.334 176.758 177.300 -0.347 0.000 1.191 94 P CA 0.963 63.910 63.100 -0.255 0.000 0.771 94 P CB -0.150 31.304 31.700 -0.410 0.000 0.929 95 H N 0.777 119.760 119.070 -0.145 0.000 2.336 95 H HA 0.223 4.779 4.556 -0.000 0.000 0.230 95 H C -1.699 173.253 175.328 -0.627 0.000 1.426 95 H CA -1.860 53.840 56.048 -0.579 0.000 1.359 95 H CB 0.861 30.228 29.762 -0.658 0.000 1.555 95 H HN 0.091 nan 8.280 nan 0.000 0.512 96 P HA -0.174 nan 4.420 nan 0.000 0.234 96 P C 1.101 178.320 177.300 -0.136 0.000 1.167 96 P CA 0.651 63.658 63.100 -0.156 0.000 0.763 96 P CB -0.188 31.375 31.700 -0.229 0.000 0.835 97 F N -1.659 118.311 119.950 0.035 0.000 2.451 97 F HA 0.162 4.688 4.527 -0.000 0.000 0.299 97 F C 1.138 176.947 175.800 0.015 0.000 1.101 97 F CA -0.196 57.808 58.000 0.007 0.000 1.436 97 F CB -1.564 37.439 39.000 0.004 0.000 1.074 97 F HN -0.274 nan 8.300 nan 0.000 0.553 98 M N 2.296 121.761 119.600 -0.225 0.000 2.105 98 M HA 0.378 4.858 4.480 -0.000 0.000 0.350 98 M C -0.463 175.911 176.300 0.124 0.000 1.308 98 M CA 0.459 55.707 55.300 -0.086 0.000 1.108 98 M CB 0.938 33.332 32.600 -0.345 0.000 1.622 98 M HN 0.066 nan 8.290 nan 0.000 0.468 99 R N 1.488 122.079 120.500 0.152 0.000 2.771 99 R HA 0.884 5.224 4.340 -0.000 0.000 0.274 99 R C -0.467 175.745 176.300 -0.147 0.000 0.987 99 R CA -0.952 55.144 56.100 -0.008 0.000 0.908 99 R CB 2.517 32.780 30.300 -0.061 0.000 1.213 99 R HN 0.836 nan 8.270 nan 0.000 0.468 100 G N 0.677 109.043 108.800 -0.723 0.000 2.645 100 G HA2 0.569 4.529 3.960 -0.000 0.000 0.292 100 G HA3 0.569 4.529 3.960 -0.000 0.000 0.292 100 G C -1.792 172.598 174.900 -0.851 0.000 1.415 100 G CA -0.798 43.814 45.100 -0.813 0.000 0.785 100 G HN 0.527 nan 8.290 nan 0.000 0.483 101 K N -1.404 118.833 120.400 -0.272 0.000 2.532 101 K HA 0.730 5.050 4.320 -0.000 0.000 0.265 101 K C -1.811 174.925 176.600 0.227 0.000 0.948 101 K CA -0.905 55.407 56.287 0.041 0.000 0.842 101 K CB 2.400 34.892 32.500 -0.012 0.000 1.392 101 K HN 0.384 nan 8.250 nan 0.000 0.436 102 V N 1.900 121.984 119.914 0.283 0.000 2.409 102 V HA 0.311 4.431 4.120 -0.000 0.000 0.291 102 V C -0.686 175.386 176.094 -0.036 0.000 1.020 102 V CA -0.886 61.442 62.300 0.046 0.000 0.848 102 V CB 1.604 33.311 31.823 -0.192 0.000 0.990 102 V HN 0.588 nan 8.190 nan 0.000 0.430 103 V N 5.975 125.775 119.914 -0.190 0.000 2.333 103 V HA 0.369 4.489 4.120 -0.000 0.000 0.274 103 V C -0.054 175.934 176.094 -0.176 0.000 1.028 103 V CA -0.477 61.679 62.300 -0.241 0.000 0.851 103 V CB 1.607 33.095 31.823 -0.559 0.000 1.000 103 V HN 0.627 nan 8.190 nan 0.000 0.456 104 V N 5.047 124.931 119.914 -0.049 0.000 2.370 104 V HA 0.474 4.594 4.120 -0.000 0.000 0.279 104 V C 0.080 176.197 176.094 0.040 0.000 1.029 104 V CA -0.363 61.940 62.300 0.006 0.000 0.870 104 V CB 1.462 33.353 31.823 0.113 0.000 0.984 104 V HN 0.968 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.225 120.200 0.041 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.430 56.400 0.051 0.000 0.976 105 E CB 0.000 29.742 29.700 0.071 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440