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 2wrn_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 175.784 176.300 -0.860 0.000 2.045 5 D CA 0.000 53.586 54.000 -0.690 0.000 0.868 5 D CB 0.000 40.621 40.800 -0.299 0.000 0.688 6 F N 0.403 120.353 119.950 0.000 0.000 2.661 6 F HA 0.488 5.015 4.527 -0.000 0.000 0.347 6 F C 1.929 177.731 175.800 0.002 0.000 1.086 6 F CA -1.038 56.962 58.000 0.001 0.000 1.016 6 F CB 1.252 40.253 39.000 0.001 0.000 1.368 6 F HN 0.363 nan 8.300 nan 0.000 0.505 7 E N 0.119 120.448 120.200 0.214 0.000 2.021 7 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 7 E C -0.603 176.053 176.600 0.094 0.000 0.980 7 E CA 0.991 57.458 56.400 0.111 0.000 0.803 7 E CB 0.179 29.928 29.700 0.082 0.000 0.766 7 E HN 0.538 nan 8.360 nan 0.000 0.449 8 E N -0.089 120.168 120.200 0.094 0.000 7.504 8 E HA -0.188 4.162 4.350 -0.000 0.000 0.337 8 E C -1.297 175.329 176.600 0.045 0.000 0.701 8 E CA 0.458 56.898 56.400 0.067 0.000 1.302 8 E CB -0.232 29.511 29.700 0.072 0.000 0.927 8 E HN 0.082 nan 8.360 nan 0.000 0.263 9 K N 4.968 125.389 120.400 0.036 0.000 2.550 9 K HA 0.349 4.669 4.320 -0.000 0.000 0.252 9 K C -0.582 176.035 176.600 0.027 0.000 0.943 9 K CA -0.894 55.410 56.287 0.027 0.000 0.806 9 K CB 0.818 33.331 32.500 0.022 0.000 1.289 9 K HN 0.410 nan 8.250 nan 0.000 0.435 10 M N 5.637 125.253 119.600 0.027 0.000 2.157 10 M HA 0.270 4.750 4.480 -0.000 0.000 0.354 10 M C 0.177 176.493 176.300 0.028 0.000 1.170 10 M CA -0.040 55.280 55.300 0.034 0.000 1.060 10 M CB 0.270 32.892 32.600 0.035 0.000 1.615 10 M HN 0.653 nan 8.290 nan 0.000 0.460 11 I N 2.865 123.451 120.570 0.027 0.000 2.333 11 I HA 0.007 4.177 4.170 -0.000 0.000 0.246 11 I C 0.830 176.958 176.117 0.020 0.000 1.106 11 I CA 0.722 62.030 61.300 0.013 0.000 1.411 11 I CB -0.203 37.793 38.000 -0.008 0.000 1.082 11 I HN 0.713 nan 8.210 nan 0.000 0.420 12 L N -0.377 120.872 121.223 0.043 0.000 2.479 12 L HA 0.641 4.981 4.340 -0.000 0.000 0.255 12 L C -1.416 175.517 176.870 0.105 0.000 1.026 12 L CA -0.984 53.891 54.840 0.059 0.000 0.842 12 L CB 2.110 44.194 42.059 0.042 0.000 1.444 12 L HN -0.012 nan 8.230 nan 0.000 0.409 13 I N 2.059 122.695 120.570 0.110 0.000 2.598 13 I HA 0.366 4.536 4.170 -0.000 0.000 0.277 13 I C -0.456 175.754 176.117 0.155 0.000 1.179 13 I CA -0.330 61.051 61.300 0.136 0.000 1.081 13 I CB 1.412 39.461 38.000 0.082 0.000 1.272 13 I HN 0.807 nan 8.210 nan 0.000 0.471 14 R N 4.549 125.169 120.500 0.199 0.000 2.720 14 R HA 0.793 5.133 4.340 -0.000 0.000 0.272 14 R C -0.588 175.834 176.300 0.204 0.000 0.991 14 R CA -0.954 55.253 56.100 0.178 0.000 1.010 14 R CB 2.001 32.391 30.300 0.151 0.000 1.141 14 R HN 0.417 nan 8.270 nan 0.000 0.494 15 R N 0.839 121.426 120.500 0.146 0.000 2.474 15 R HA 0.332 4.672 4.340 -0.000 0.000 0.295 15 R C -0.905 175.430 176.300 0.059 0.000 0.980 15 R CA -0.280 55.858 56.100 0.064 0.000 0.934 15 R CB 1.658 31.984 30.300 0.042 0.000 1.101 15 R HN 0.974 nan 8.270 nan 0.000 0.469 16 T N -0.190 114.372 114.554 0.014 0.000 2.864 16 T HA 0.881 5.231 4.350 -0.000 0.000 0.289 16 T C -1.006 173.690 174.700 -0.007 0.000 1.082 16 T CA -0.711 61.405 62.100 0.027 0.000 1.009 16 T CB 1.985 70.870 68.868 0.029 0.000 1.234 16 T HN 0.687 nan 8.240 nan 0.000 0.526 17 A N 0.867 123.650 122.820 -0.062 0.000 2.609 17 A HA 0.918 5.238 4.320 -0.000 0.000 0.291 17 A C -0.993 176.502 177.584 -0.149 0.000 1.096 17 A CA -1.313 50.613 52.037 -0.185 0.000 0.684 17 A CB 1.525 20.327 19.000 -0.329 0.000 1.282 17 A HN 1.221 nan 8.150 nan 0.000 0.412 18 R N 0.253 120.639 120.500 -0.190 0.000 2.837 18 R HA 0.833 5.173 4.340 -0.000 0.000 0.271 18 R C -1.189 175.019 176.300 -0.154 0.000 0.993 18 R CA -0.917 55.106 56.100 -0.129 0.000 0.931 18 R CB 1.185 31.428 30.300 -0.095 0.000 1.206 18 R HN 0.548 nan 8.270 nan 0.000 0.474 19 M N 1.290 120.825 119.600 -0.107 0.000 2.598 19 M HA 0.433 4.913 4.480 -0.000 0.000 0.317 19 M C -0.461 175.794 176.300 -0.076 0.000 1.201 19 M CA -0.440 54.800 55.300 -0.100 0.000 0.971 19 M CB 1.444 33.999 32.600 -0.076 0.000 1.657 19 M HN 0.721 nan 8.290 nan 0.000 0.470 20 Q N 0.904 120.663 119.800 -0.069 0.000 2.795 20 Q HA 0.265 4.605 4.340 -0.000 0.000 0.225 20 Q C -1.558 174.416 176.000 -0.043 0.000 0.967 20 Q CA -0.235 55.538 55.803 -0.050 0.000 1.105 20 Q CB 1.295 30.004 28.738 -0.050 0.000 1.759 20 Q HN 0.926 nan 8.270 nan 0.000 0.514 21 A N 2.015 124.816 122.820 -0.031 0.000 2.554 21 A HA 0.278 4.598 4.320 -0.000 0.000 0.303 21 A C 1.074 178.645 177.584 -0.022 0.000 1.416 21 A CA 1.850 53.873 52.037 -0.024 0.000 1.186 21 A CB -1.520 17.469 19.000 -0.017 0.000 0.839 21 A HN 1.426 nan 8.150 nan 0.000 0.506 22 G N 0.067 108.851 108.800 -0.026 0.000 3.216 22 G HA2 0.528 4.488 3.960 -0.000 0.000 0.221 22 G HA3 0.528 4.488 3.960 -0.000 0.000 0.221 22 G C 1.009 175.892 174.900 -0.029 0.000 0.949 22 G CA 0.694 45.782 45.100 -0.020 0.000 0.952 22 G HN 2.785 nan 8.290 nan 0.000 0.657 23 G N 0.018 108.792 108.800 -0.043 0.000 2.685 23 G HA2 0.281 4.241 3.960 -0.000 0.000 0.387 23 G HA3 0.281 4.241 3.960 -0.000 0.000 0.387 23 G C 0.002 174.828 174.900 -0.123 0.000 1.324 23 G CA 0.126 45.189 45.100 -0.063 0.000 0.878 23 G HN 1.392 nan 8.290 nan 0.000 0.527 24 R N -0.455 119.923 120.500 -0.203 0.000 2.531 24 R HA 0.784 5.124 4.340 -0.000 0.000 0.273 24 R C -0.073 175.893 176.300 -0.557 0.000 1.070 24 R CA -0.526 55.335 56.100 -0.398 0.000 1.112 24 R CB 1.006 30.985 30.300 -0.534 0.000 1.049 24 R HN 0.623 nan 8.270 nan 0.000 0.508 25 R N 1.429 121.583 120.500 -0.578 0.000 2.628 25 R HA 0.356 4.696 4.340 -0.000 0.000 0.288 25 R C -0.776 175.209 176.300 -0.525 0.000 0.980 25 R CA -0.561 55.302 56.100 -0.394 0.000 0.891 25 R CB 1.293 31.511 30.300 -0.137 0.000 1.188 25 R HN 0.457 nan 8.270 nan 0.000 0.450 26 F N 0.853 120.725 119.950 -0.130 0.000 2.364 26 F HA 0.638 5.165 4.527 -0.000 0.000 0.242 26 F C 0.669 176.287 175.800 -0.303 0.000 0.885 26 F CA -0.758 57.102 58.000 -0.233 0.000 1.095 26 F CB 0.312 39.114 39.000 -0.330 0.000 2.077 26 F HN 0.271 nan 8.300 nan 0.000 0.628 27 R N -1.266 119.036 120.500 -0.330 0.000 3.343 27 R HA 0.337 4.677 4.340 -0.000 0.000 0.282 27 R C -2.509 173.407 176.300 -0.641 0.000 0.974 27 R CA -0.713 55.145 56.100 -0.404 0.000 0.857 27 R CB 0.389 30.625 30.300 -0.108 0.000 1.322 27 R HN 0.403 nan 8.270 nan 0.000 0.537 28 F N -0.275 119.706 119.950 0.052 0.000 2.588 28 F HA 0.702 5.229 4.527 -0.000 0.000 0.314 28 F C 0.700 176.491 175.800 -0.016 0.000 1.069 28 F CA -0.667 57.354 58.000 0.035 0.000 0.931 28 F CB 2.468 41.478 39.000 0.017 0.000 1.260 28 F HN 0.531 nan 8.300 nan 0.000 0.465 29 G N 0.246 109.176 108.800 0.216 0.000 2.452 29 G HA2 0.706 4.666 3.960 -0.000 0.000 0.324 29 G HA3 0.706 4.666 3.960 -0.000 0.000 0.324 29 G C -1.799 173.156 174.900 0.092 0.000 1.214 29 G CA -1.023 44.096 45.100 0.032 0.000 0.947 29 G HN 0.914 nan 8.290 nan 0.000 0.478 30 A N 2.828 125.541 122.820 -0.178 0.000 2.446 30 A HA 0.581 4.901 4.320 -0.000 0.000 0.282 30 A C -0.958 176.744 177.584 0.197 0.000 1.102 30 A CA -0.516 51.558 52.037 0.062 0.000 0.737 30 A CB 1.307 20.311 19.000 0.007 0.000 1.212 30 A HN 0.837 nan 8.150 nan 0.000 0.434 31 L N 4.867 126.354 121.223 0.440 0.000 2.262 31 L HA 0.692 5.032 4.340 -0.000 0.000 0.288 31 L C -1.284 175.682 176.870 0.160 0.000 1.035 31 L CA -0.065 55.014 54.840 0.399 0.000 0.820 31 L CB 0.831 43.005 42.059 0.191 0.000 1.204 31 L HN 0.422 nan 8.230 nan 0.000 0.424 32 V N 5.542 125.536 119.914 0.133 0.000 2.769 32 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 32 V C -0.164 175.965 176.094 0.058 0.000 1.061 32 V CA -0.735 61.613 62.300 0.080 0.000 0.931 32 V CB 2.518 34.387 31.823 0.076 0.000 1.010 32 V HN 0.522 nan 8.190 nan 0.000 0.433 33 V N 3.496 123.430 119.914 0.033 0.000 2.604 33 V HA 0.663 4.783 4.120 -0.000 0.000 0.305 33 V C -0.698 175.398 176.094 0.003 0.000 1.043 33 V CA -0.498 61.808 62.300 0.011 0.000 0.888 33 V CB 2.113 33.937 31.823 0.002 0.000 0.995 33 V HN 0.635 nan 8.190 nan 0.000 0.429 34 V N 4.396 124.289 119.914 -0.035 0.000 2.709 34 V HA 1.043 5.163 4.120 -0.000 0.000 0.308 34 V C -0.079 175.930 176.094 -0.142 0.000 1.062 34 V CA 0.555 62.828 62.300 -0.045 0.000 0.901 34 V CB 1.844 33.636 31.823 -0.052 0.000 1.003 34 V HN 1.104 nan 8.190 nan 0.000 0.425 35 G N 3.664 112.446 108.800 -0.030 0.000 2.576 35 G HA2 0.454 4.414 3.960 -0.000 0.000 0.290 35 G HA3 0.454 4.414 3.960 -0.000 0.000 0.290 35 G C -0.888 174.167 174.900 0.258 0.000 1.442 35 G CA 0.160 45.242 45.100 -0.029 0.000 0.792 35 G HN 0.797 nan 8.290 nan 0.000 0.491 36 D N -0.873 119.714 120.400 0.312 0.000 2.395 36 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 36 D C 0.918 177.297 176.300 0.133 0.000 1.146 36 D CA -0.752 53.431 54.000 0.304 0.000 0.830 36 D CB -0.073 40.937 40.800 0.349 0.000 0.958 36 D HN 0.534 nan 8.370 nan 0.000 0.501 37 R N -0.120 120.435 120.500 0.092 0.000 3.358 37 R HA -0.179 4.161 4.340 -0.000 0.000 0.248 37 R C -0.410 175.917 176.300 0.044 0.000 0.981 37 R CA 0.683 56.814 56.100 0.052 0.000 0.662 37 R CB -1.198 29.127 30.300 0.043 0.000 1.037 37 R HN 0.285 nan 8.270 nan 0.000 0.460 38 Q N -1.005 118.825 119.800 0.050 0.000 2.925 38 Q HA 0.144 4.484 4.340 -0.000 0.000 0.276 38 Q C 0.519 176.540 176.000 0.034 0.000 0.711 38 Q CA 0.586 56.413 55.803 0.040 0.000 1.021 38 Q CB 1.171 29.937 28.738 0.047 0.000 1.494 38 Q HN 0.507 nan 8.270 nan 0.000 0.367 39 G N 1.784 110.595 108.800 0.019 0.000 2.162 39 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 39 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 39 G C 0.092 174.992 174.900 0.000 0.000 0.976 39 G CA 0.179 45.283 45.100 0.006 0.000 0.655 39 G HN 0.266 nan 8.290 nan 0.000 0.533 40 R N -0.618 119.883 120.500 0.002 0.000 2.531 40 R HA 0.583 4.923 4.340 -0.000 0.000 0.293 40 R C -0.388 175.856 176.300 -0.093 0.000 1.124 40 R CA -0.179 55.901 56.100 -0.033 0.000 0.945 40 R CB 2.300 32.597 30.300 -0.006 0.000 1.195 40 R HN 0.820 nan 8.270 nan 0.000 0.433 41 V N -1.130 118.715 119.914 -0.115 0.000 3.167 41 V HA 1.022 5.142 4.120 -0.000 0.000 0.310 41 V C -0.388 175.614 176.094 -0.154 0.000 1.207 41 V CA -0.652 61.557 62.300 -0.152 0.000 1.059 41 V CB 2.232 34.006 31.823 -0.081 0.000 1.079 41 V HN 0.751 nan 8.190 nan 0.000 0.446 42 G N 0.240 108.950 108.800 -0.150 0.000 2.725 42 G HA2 0.731 4.691 3.960 -0.000 0.000 0.288 42 G HA3 0.731 4.691 3.960 -0.000 0.000 0.288 42 G C -2.199 172.684 174.900 -0.028 0.000 1.399 42 G CA -0.802 44.237 45.100 -0.101 0.000 0.859 42 G HN 1.189 nan 8.290 nan 0.000 0.479 43 L N 0.541 121.784 121.223 0.033 0.000 2.528 43 L HA 0.772 5.112 4.340 -0.000 0.000 0.267 43 L C -0.168 176.815 176.870 0.188 0.000 0.961 43 L CA -0.658 54.248 54.840 0.109 0.000 0.866 43 L CB 1.448 43.605 42.059 0.163 0.000 1.248 43 L HN 0.963 nan 8.230 nan 0.000 0.404 44 G N 3.532 112.446 108.800 0.190 0.000 2.702 44 G HA2 0.438 4.398 3.960 -0.000 0.000 0.295 44 G HA3 0.438 4.398 3.960 -0.000 0.000 0.295 44 G C -1.773 173.297 174.900 0.284 0.000 1.446 44 G CA -0.407 44.852 45.100 0.265 0.000 0.983 44 G HN 0.364 nan 8.290 nan 0.000 0.520 45 F N 3.801 123.824 119.950 0.122 0.000 2.350 45 F HA 0.642 5.169 4.527 -0.000 0.000 0.365 45 F C 0.556 176.412 175.800 0.094 0.000 1.122 45 F CA -1.256 56.784 58.000 0.068 0.000 1.139 45 F CB 1.052 40.058 39.000 0.009 0.000 1.220 45 F HN 0.466 nan 8.300 nan 0.000 0.499 46 G N 4.949 113.530 108.800 -0.365 0.000 2.356 46 G HA2 0.551 4.511 3.960 -0.000 0.000 0.322 46 G HA3 0.551 4.511 3.960 -0.000 0.000 0.322 46 G C -1.326 173.307 174.900 -0.446 0.000 1.125 46 G CA -0.762 44.181 45.100 -0.262 0.000 0.885 46 G HN 0.457 nan 8.290 nan 0.000 0.467 47 K N 0.283 120.515 120.400 -0.281 0.000 2.292 47 K HA 0.833 5.153 4.320 -0.000 0.000 0.257 47 K C -0.217 176.378 176.600 -0.009 0.000 0.940 47 K CA -0.364 55.820 56.287 -0.170 0.000 0.811 47 K CB 2.283 34.689 32.500 -0.157 0.000 1.120 47 K HN 0.823 nan 8.250 nan 0.000 0.428 48 A N 2.657 125.523 122.820 0.077 0.000 2.608 48 A HA 0.548 4.868 4.320 -0.000 0.000 0.292 48 A C -2.477 175.250 177.584 0.239 0.000 1.066 48 A CA -1.285 50.824 52.037 0.120 0.000 0.676 48 A CB 0.967 20.021 19.000 0.090 0.000 1.277 48 A HN 0.445 nan 8.150 nan 0.000 0.413 49 P HA 0.013 nan 4.420 nan 0.000 0.234 49 P C -0.007 177.580 177.300 0.479 0.000 1.162 49 P CA 1.531 64.777 63.100 0.243 0.000 0.759 49 P CB 0.358 32.145 31.700 0.145 0.000 0.813 50 E N -2.271 118.163 120.200 0.390 0.000 2.367 50 E HA 0.218 4.568 4.350 -0.000 0.000 0.273 50 E C 0.661 177.100 176.600 -0.268 0.000 0.903 50 E CA -0.627 55.806 56.400 0.055 0.000 0.764 50 E CB 1.251 30.942 29.700 -0.015 0.000 1.252 50 E HN -0.365 nan 8.360 nan 0.000 0.446 51 V N 2.689 122.098 119.914 -0.841 0.000 2.273 51 V HA 0.021 4.141 4.120 -0.000 0.000 0.242 51 V C -1.313 174.624 176.094 -0.262 0.000 1.035 51 V CA 1.084 63.016 62.300 -0.614 0.000 1.013 51 V CB -1.476 29.918 31.823 -0.715 0.000 0.652 51 V HN 0.590 nan 8.190 nan 0.000 0.452 52 P HA -0.203 nan 4.420 nan 0.000 0.217 52 P C 1.993 179.242 177.300 -0.085 0.000 1.158 52 P CA 1.676 64.701 63.100 -0.126 0.000 0.887 52 P CB -0.001 31.633 31.700 -0.111 0.000 0.792 53 L N -1.178 119.996 121.223 -0.082 0.000 1.937 53 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 53 L C 2.417 179.271 176.870 -0.026 0.000 1.077 53 L CA 1.851 56.667 54.840 -0.040 0.000 0.758 53 L CB -1.238 40.811 42.059 -0.018 0.000 0.888 53 L HN -0.073 nan 8.230 nan 0.000 0.433 54 A N -0.627 122.183 122.820 -0.017 0.000 1.916 54 A HA -0.335 3.985 4.320 -0.000 0.000 0.224 54 A C 2.221 179.799 177.584 -0.010 0.000 1.366 54 A CA 2.884 54.918 52.037 -0.006 0.000 0.692 54 A CB -1.478 17.530 19.000 0.015 0.000 0.841 54 A HN 0.361 nan 8.150 nan 0.000 0.480 55 V N -0.182 119.721 119.914 -0.020 0.000 2.515 55 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 55 V C 2.763 178.864 176.094 0.013 0.000 1.058 55 V CA 2.215 64.516 62.300 0.001 0.000 1.064 55 V CB -0.516 31.302 31.823 -0.009 0.000 0.675 55 V HN 0.715 nan 8.190 nan 0.000 0.461 56 Q N 0.355 120.154 119.800 -0.002 0.000 2.079 56 Q HA -0.216 4.124 4.340 -0.000 0.000 0.200 56 Q C 2.305 178.315 176.000 0.016 0.000 0.974 56 Q CA 1.831 57.636 55.803 0.003 0.000 0.840 56 Q CB -0.163 28.565 28.738 -0.016 0.000 0.898 56 Q HN 0.609 nan 8.270 nan 0.000 0.430 57 K N -0.343 120.069 120.400 0.020 0.000 2.001 57 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 57 K C 2.035 178.698 176.600 0.105 0.000 1.048 57 K CA 1.080 57.392 56.287 0.041 0.000 0.932 57 K CB -0.164 32.382 32.500 0.076 0.000 0.715 57 K HN 0.171 nan 8.250 nan 0.000 0.437 58 A N 1.052 123.949 122.820 0.129 0.000 1.927 58 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 58 A C 2.330 180.006 177.584 0.152 0.000 1.185 58 A CA 2.267 54.418 52.037 0.189 0.000 0.639 58 A CB -1.571 17.493 19.000 0.107 0.000 0.820 58 A HN 0.582 nan 8.150 nan 0.000 0.451 59 G N -2.174 106.680 108.800 0.089 0.000 2.532 59 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.222 59 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.222 59 G C 1.359 176.299 174.900 0.067 0.000 1.102 59 G CA 1.449 46.591 45.100 0.071 0.000 0.742 59 G HN 0.602 nan 8.290 nan 0.000 0.577 60 Y N 0.620 120.834 120.300 -0.144 0.000 2.174 60 Y HA 0.025 4.575 4.550 -0.000 0.000 0.273 60 Y C 2.710 178.472 175.900 -0.229 0.000 1.087 60 Y CA 0.834 58.770 58.100 -0.274 0.000 1.078 60 Y CB -0.906 37.226 38.460 -0.547 0.000 1.010 60 Y HN 0.234 nan 8.280 nan 0.000 0.478 61 Y N 0.589 120.832 120.300 -0.095 0.000 2.219 61 Y HA -0.290 4.260 4.550 -0.000 0.000 0.283 61 Y C 2.704 178.526 175.900 -0.130 0.000 1.191 61 Y CA 1.225 59.228 58.100 -0.161 0.000 1.199 61 Y CB -1.633 36.827 38.460 -0.001 0.000 0.972 61 Y HN 0.269 nan 8.280 nan 0.000 0.527 62 A N 0.957 123.817 122.820 0.066 0.000 1.896 62 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 62 A C 1.684 179.210 177.584 -0.095 0.000 1.206 62 A CA 1.860 53.903 52.037 0.010 0.000 0.647 62 A CB -0.856 18.149 19.000 0.009 0.000 0.828 62 A HN 0.485 nan 8.150 nan 0.000 0.455 63 R N -0.660 119.748 120.500 -0.153 0.000 4.154 63 R HA 0.336 4.676 4.340 -0.000 0.000 0.186 63 R C 0.748 176.919 176.300 -0.215 0.000 1.750 63 R CA 0.532 56.515 56.100 -0.195 0.000 1.431 63 R CB -0.146 30.073 30.300 -0.134 0.000 1.383 63 R HN 0.662 nan 8.270 nan 0.000 0.788 64 R N -0.086 120.322 120.500 -0.153 0.000 5.346 64 R HA -0.023 4.317 4.340 -0.000 0.000 0.089 64 R C -0.515 175.739 176.300 -0.077 0.000 0.653 64 R CA -0.573 55.459 56.100 -0.113 0.000 0.754 64 R CB -0.202 30.043 30.300 -0.092 0.000 0.957 64 R HN 0.214 nan 8.270 nan 0.000 0.374 65 N N 1.859 120.531 118.700 -0.046 0.000 2.429 65 N HA 0.057 4.797 4.740 -0.000 0.000 0.298 65 N C -0.959 174.514 175.510 -0.062 0.000 1.256 65 N CA 0.690 53.709 53.050 -0.051 0.000 1.090 65 N CB -0.091 38.367 38.487 -0.047 0.000 1.477 65 N HN 0.180 nan 8.380 nan 0.000 0.491 66 M N 0.597 120.151 119.600 -0.076 0.000 2.755 66 M HA 0.612 5.092 4.480 -0.000 0.000 0.298 66 M C -0.892 175.366 176.300 -0.069 0.000 1.251 66 M CA -1.151 54.095 55.300 -0.091 0.000 0.817 66 M CB 2.068 34.586 32.600 -0.137 0.000 1.760 66 M HN -0.028 nan 8.290 nan 0.000 0.473 67 V N 0.307 120.182 119.914 -0.065 0.000 3.225 67 V HA 0.342 4.462 4.120 -0.000 0.000 0.293 67 V C -1.774 174.299 176.094 -0.036 0.000 1.405 67 V CA -0.733 61.540 62.300 -0.046 0.000 1.038 67 V CB 2.612 34.410 31.823 -0.043 0.000 1.123 67 V HN 0.925 nan 8.190 nan 0.000 0.447 68 E N 3.134 123.319 120.200 -0.025 0.000 2.366 68 E HA 0.413 4.763 4.350 -0.000 0.000 0.266 68 E C -0.948 175.638 176.600 -0.023 0.000 1.015 68 E CA -0.236 56.153 56.400 -0.018 0.000 0.906 68 E CB 1.298 30.991 29.700 -0.011 0.000 0.979 68 E HN 0.427 nan 8.360 nan 0.000 0.443 69 V N 6.169 126.070 119.914 -0.021 0.000 2.235 69 V HA 0.226 4.346 4.120 -0.000 0.000 0.266 69 V C -1.993 174.085 176.094 -0.026 0.000 1.055 69 V CA -1.765 60.518 62.300 -0.028 0.000 0.844 69 V CB 0.638 32.445 31.823 -0.027 0.000 1.097 69 V HN 0.791 nan 8.190 nan 0.000 0.453 70 P HA 0.047 nan 4.420 nan 0.000 0.252 70 P C -0.058 177.222 177.300 -0.033 0.000 1.183 70 P CA 0.463 63.547 63.100 -0.026 0.000 0.973 70 P CB 0.540 32.224 31.700 -0.027 0.000 0.990 71 L N 3.241 124.451 121.223 -0.021 0.000 2.490 71 L HA 0.344 4.684 4.340 -0.000 0.000 0.245 71 L C 1.107 177.968 176.870 -0.015 0.000 1.185 71 L CA -0.446 54.382 54.840 -0.020 0.000 0.813 71 L CB 0.146 42.198 42.059 -0.011 0.000 1.233 71 L HN 0.310 nan 8.230 nan 0.000 0.489 72 Q N 0.919 120.712 119.800 -0.012 0.000 3.793 72 Q HA 0.125 4.465 4.340 -0.000 0.000 0.167 72 Q C -1.028 174.970 176.000 -0.004 0.000 0.828 72 Q CA -0.213 55.586 55.803 -0.006 0.000 0.847 72 Q CB 0.697 29.431 28.738 -0.006 0.000 1.498 72 Q HN 0.744 nan 8.270 nan 0.000 0.471 73 N N 0.690 119.388 118.700 -0.002 0.000 2.816 73 N HA -0.202 4.538 4.740 -0.000 0.000 0.247 73 N C 0.365 175.874 175.510 -0.002 0.000 1.100 73 N CA 0.477 53.526 53.050 -0.001 0.000 0.687 73 N CB -0.482 38.006 38.487 0.001 0.000 1.003 73 N HN 1.001 nan 8.380 nan 0.000 0.554 74 G N -0.951 107.847 108.800 -0.003 0.000 2.221 74 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.265 74 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.265 74 G C 0.042 174.937 174.900 -0.008 0.000 1.041 74 G CA 1.399 46.496 45.100 -0.004 0.000 0.807 74 G HN 0.679 nan 8.290 nan 0.000 0.502 75 T N -1.782 112.765 114.554 -0.012 0.000 2.584 75 T HA 0.693 5.043 4.350 -0.000 0.000 0.273 75 T C -0.054 174.628 174.700 -0.031 0.000 0.978 75 T CA 0.106 62.195 62.100 -0.017 0.000 1.159 75 T CB 1.241 70.102 68.868 -0.012 0.000 1.556 75 T HN 0.886 nan 8.240 nan 0.000 0.472 76 I N 2.450 122.997 120.570 -0.038 0.000 2.676 76 I HA 0.529 4.699 4.170 -0.000 0.000 0.309 76 I C -1.555 174.521 176.117 -0.070 0.000 0.990 76 I CA -2.819 58.438 61.300 -0.071 0.000 1.168 76 I CB 2.682 40.637 38.000 -0.075 0.000 1.343 76 I HN 0.481 nan 8.210 nan 0.000 0.482 77 P HA 0.068 nan 4.420 nan 0.000 0.239 77 P C -1.029 176.281 177.300 0.016 0.000 1.188 77 P CA 0.788 63.848 63.100 -0.067 0.000 0.794 77 P CB 0.171 31.819 31.700 -0.087 0.000 0.937 78 H N -2.412 116.659 119.070 0.001 0.000 3.141 78 H HA 0.192 4.748 4.556 -0.000 0.000 0.309 78 H C -0.858 174.471 175.328 0.002 0.000 1.083 78 H CA -1.215 54.834 56.048 0.002 0.000 1.466 78 H CB -0.623 29.140 29.762 0.002 0.000 2.095 78 H HN -0.094 nan 8.280 nan 0.000 0.467 79 E N 4.358 124.657 120.200 0.166 0.000 2.765 79 E HA 0.165 4.515 4.350 -0.000 0.000 0.256 79 E C -0.078 176.621 176.600 0.166 0.000 0.935 79 E CA 0.740 57.208 56.400 0.113 0.000 0.954 79 E CB 0.585 30.330 29.700 0.076 0.000 0.908 79 E HN 0.652 nan 8.360 nan 0.000 0.500 80 I N -1.612 119.021 120.570 0.105 0.000 2.994 80 I HA 0.518 4.688 4.170 -0.000 0.000 0.306 80 I C -1.119 175.032 176.117 0.057 0.000 1.195 80 I CA -1.212 60.150 61.300 0.103 0.000 1.001 80 I CB 2.529 40.605 38.000 0.126 0.000 1.244 80 I HN 0.397 nan 8.210 nan 0.000 0.437 81 E N 2.975 123.205 120.200 0.051 0.000 2.248 81 E HA 0.712 5.061 4.350 -0.000 0.000 0.267 81 E C -1.573 175.052 176.600 0.042 0.000 0.877 81 E CA -1.046 55.377 56.400 0.039 0.000 0.759 81 E CB 3.341 33.061 29.700 0.033 0.000 1.182 81 E HN 0.451 nan 8.360 nan 0.000 0.418 82 V N 3.090 123.029 119.914 0.043 0.000 2.577 82 V HA 0.129 4.249 4.120 -0.000 0.000 0.294 82 V C -1.003 175.134 176.094 0.072 0.000 1.052 82 V CA -0.599 61.733 62.300 0.053 0.000 0.891 82 V CB 1.883 33.732 31.823 0.045 0.000 1.017 82 V HN 0.615 nan 8.190 nan 0.000 0.436 83 E N 4.254 124.506 120.200 0.086 0.000 2.242 83 E HA 0.373 4.723 4.350 -0.000 0.000 0.275 83 E C -0.981 175.742 176.600 0.206 0.000 1.002 83 E CA -0.693 55.776 56.400 0.115 0.000 0.841 83 E CB 1.961 31.706 29.700 0.074 0.000 1.109 83 E HN 0.476 nan 8.360 nan 0.000 0.394 84 F N 1.871 121.831 119.950 0.017 0.000 2.732 84 F HA 0.287 4.814 4.527 -0.000 0.000 0.312 84 F C 1.156 176.964 175.800 0.013 0.000 1.240 84 F CA -0.451 57.562 58.000 0.021 0.000 1.211 84 F CB -0.301 38.724 39.000 0.043 0.000 1.331 84 F HN 0.782 nan 8.300 nan 0.000 0.537 85 G N 1.353 110.152 108.800 -0.002 0.000 2.826 85 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.235 85 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.235 85 G C 1.322 176.205 174.900 -0.029 0.000 1.159 85 G CA 0.836 45.899 45.100 -0.062 0.000 0.756 85 G HN 0.850 nan 8.290 nan 0.000 0.525 86 A N -0.155 122.656 122.820 -0.015 0.000 1.972 86 A HA 0.687 5.007 4.320 -0.000 0.000 0.219 86 A C 1.567 179.176 177.584 0.042 0.000 1.467 86 A CA 1.760 53.802 52.037 0.008 0.000 0.631 86 A CB -0.334 18.670 19.000 0.007 0.000 1.143 86 A HN 0.982 nan 8.150 nan 0.000 0.502 87 S N 0.148 115.897 115.700 0.083 0.000 2.562 87 S HA 0.445 4.915 4.470 -0.000 0.000 0.275 87 S C -0.203 174.447 174.600 0.083 0.000 1.281 87 S CA -0.418 57.827 58.200 0.075 0.000 1.045 87 S CB 0.870 64.113 63.200 0.072 0.000 0.962 87 S HN 0.420 nan 8.310 nan 0.000 0.503 88 K N 3.255 123.687 120.400 0.053 0.000 2.323 88 K HA 0.557 4.877 4.320 -0.000 0.000 0.259 88 K C -1.071 175.549 176.600 0.035 0.000 0.947 88 K CA -0.514 55.801 56.287 0.047 0.000 0.819 88 K CB 0.893 33.414 32.500 0.035 0.000 1.109 88 K HN 0.649 nan 8.250 nan 0.000 0.429 89 I N 3.683 124.273 120.570 0.033 0.000 2.648 89 I HA 0.439 4.609 4.170 -0.000 0.000 0.304 89 I C -1.380 174.749 176.117 0.020 0.000 1.009 89 I CA -1.022 60.290 61.300 0.020 0.000 1.114 89 I CB 1.890 39.897 38.000 0.012 0.000 1.293 89 I HN 0.363 nan 8.210 nan 0.000 0.449 90 V N 7.247 127.169 119.914 0.014 0.000 2.443 90 V HA 0.406 4.526 4.120 -0.000 0.000 0.293 90 V C -0.579 175.522 176.094 0.012 0.000 1.021 90 V CA -0.541 61.769 62.300 0.016 0.000 0.848 90 V CB 1.401 33.233 31.823 0.016 0.000 0.998 90 V HN 0.431 nan 8.190 nan 0.000 0.424 91 L N 4.551 125.783 121.223 0.013 0.000 2.334 91 L HA 0.755 5.095 4.340 -0.000 0.000 0.272 91 L C -0.179 176.699 176.870 0.014 0.000 1.020 91 L CA -0.233 54.610 54.840 0.005 0.000 0.812 91 L CB 1.618 43.672 42.059 -0.008 0.000 1.264 91 L HN 0.654 nan 8.230 nan 0.000 0.439 92 K N 1.737 122.141 120.400 0.007 0.000 2.578 92 K HA 0.498 4.818 4.320 -0.000 0.000 0.269 92 K C -2.777 173.828 176.600 0.008 0.000 0.941 92 K CA -1.486 54.811 56.287 0.016 0.000 0.847 92 K CB 2.286 34.796 32.500 0.018 0.000 1.397 92 K HN 0.196 nan 8.250 nan 0.000 0.422 93 P HA 0.082 nan 4.420 nan 0.000 0.272 93 P C -1.616 175.688 177.300 0.007 0.000 1.243 93 P CA -0.023 63.083 63.100 0.010 0.000 0.803 93 P CB 0.478 32.191 31.700 0.022 0.000 0.974 94 A N -0.013 122.810 122.820 0.004 0.000 2.549 94 A HA 0.579 4.899 4.320 -0.000 0.000 0.306 94 A C -0.618 176.968 177.584 0.003 0.000 1.053 94 A CA -0.265 51.774 52.037 0.004 0.000 0.892 94 A CB 0.149 19.149 19.000 0.001 0.000 1.329 94 A HN 0.512 nan 8.150 nan 0.000 0.388 95 A N 3.432 126.254 122.820 0.004 0.000 2.386 95 A HA 0.730 5.050 4.320 -0.000 0.000 0.246 95 A C -2.162 175.423 177.584 0.002 0.000 1.089 95 A CA -0.978 51.062 52.037 0.004 0.000 0.790 95 A CB -0.664 18.339 19.000 0.004 0.000 1.042 95 A HN 0.578 nan 8.150 nan 0.000 0.497 96 P HA 0.248 nan 4.420 nan 0.000 0.269 96 P C 0.721 178.022 177.300 0.002 0.000 1.211 96 P CA 1.762 64.863 63.100 0.002 0.000 0.781 96 P CB 0.273 31.974 31.700 0.002 0.000 0.877 97 G N -0.111 108.690 108.800 0.002 0.000 2.256 97 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.272 97 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.272 97 G C 0.500 175.401 174.900 0.002 0.000 1.076 97 G CA 0.426 45.527 45.100 0.002 0.000 0.882 97 G HN 0.557 nan 8.290 nan 0.000 0.497 98 T N -1.602 112.953 114.554 0.001 0.000 3.467 98 T HA 0.601 4.951 4.350 -0.000 0.000 0.258 98 T C 1.465 176.165 174.700 0.001 0.000 0.999 98 T CA 1.875 63.976 62.100 0.001 0.000 1.148 98 T CB 0.239 69.108 68.868 0.001 0.000 1.186 98 T HN 2.258 nan 8.240 nan 0.000 0.401 99 G N 1.097 109.897 108.800 0.001 0.000 2.526 99 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.250 99 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.250 99 G C -0.521 174.379 174.900 -0.001 0.000 1.289 99 G CA -0.455 44.645 45.100 0.000 0.000 0.947 99 G HN 1.204 nan 8.290 nan 0.000 0.517 100 V N -1.713 118.200 119.914 -0.001 0.000 2.716 100 V HA 0.847 4.967 4.120 -0.000 0.000 0.304 100 V C 0.329 176.422 176.094 -0.001 0.000 1.053 100 V CA -1.063 61.236 62.300 -0.002 0.000 0.984 100 V CB 1.606 33.427 31.823 -0.002 0.000 1.021 100 V HN 1.125 nan 8.190 nan 0.000 0.467 101 I N 3.495 124.064 120.570 -0.002 0.000 2.503 101 I HA 0.896 5.066 4.170 -0.000 0.000 0.282 101 I C 0.105 176.221 176.117 -0.002 0.000 1.059 101 I CA -0.129 61.171 61.300 -0.001 0.000 1.081 101 I CB 0.477 38.477 38.000 0.000 0.000 1.210 101 I HN 1.193 nan 8.210 nan 0.000 0.450 102 A N 3.991 126.810 122.820 -0.002 0.000 2.483 102 A HA 0.880 5.200 4.320 -0.000 0.000 0.306 102 A C -0.145 177.437 177.584 -0.004 0.000 1.137 102 A CA -0.088 51.947 52.037 -0.003 0.000 0.626 102 A CB 0.707 19.703 19.000 -0.005 0.000 1.352 102 A HN 0.679 nan 8.150 nan 0.000 0.508 103 G N -1.469 107.328 108.800 -0.006 0.000 2.504 103 G HA2 0.572 4.532 3.960 -0.000 0.000 0.257 103 G HA3 0.572 4.532 3.960 -0.000 0.000 0.257 103 G C 0.783 175.679 174.900 -0.007 0.000 1.451 103 G CA 0.495 45.591 45.100 -0.006 0.000 1.059 103 G HN 1.864 nan 8.290 nan 0.000 0.550 104 A N -1.643 121.173 122.820 -0.008 0.000 2.387 104 A HA 0.490 4.810 4.320 -0.000 0.000 0.234 104 A C 1.598 179.175 177.584 -0.011 0.000 1.253 104 A CA 0.256 52.289 52.037 -0.007 0.000 0.894 104 A CB 0.232 19.230 19.000 -0.004 0.000 0.963 104 A HN 0.335 nan 8.150 nan 0.000 0.508 105 V N 0.529 120.433 119.914 -0.017 0.000 2.788 105 V HA 0.033 4.153 4.120 -0.000 0.000 0.241 105 V C -0.556 175.522 176.094 -0.027 0.000 1.083 105 V CA 1.343 63.626 62.300 -0.028 0.000 1.103 105 V CB -0.249 31.549 31.823 -0.041 0.000 0.800 105 V HN 0.401 nan 8.190 nan 0.000 0.476 106 P HA -0.106 nan 4.420 nan 0.000 0.222 106 P C 1.547 178.838 177.300 -0.014 0.000 1.157 106 P CA 1.099 64.187 63.100 -0.019 0.000 0.816 106 P CB 0.151 31.841 31.700 -0.015 0.000 0.813 107 R N 1.006 121.500 120.500 -0.011 0.000 2.073 107 R HA 0.058 4.398 4.340 -0.000 0.000 0.229 107 R C 2.184 178.481 176.300 -0.005 0.000 1.120 107 R CA 1.427 57.523 56.100 -0.007 0.000 0.967 107 R CB -1.109 29.188 30.300 -0.004 0.000 0.862 107 R HN -0.046 nan 8.270 nan 0.000 0.436 108 A N 0.531 123.347 122.820 -0.006 0.000 2.225 108 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 108 A C 1.743 179.325 177.584 -0.004 0.000 1.164 108 A CA 1.033 53.069 52.037 -0.003 0.000 0.710 108 A CB -0.325 18.673 19.000 -0.003 0.000 0.780 108 A HN 0.467 nan 8.150 nan 0.000 0.473 109 I N -2.192 118.373 120.570 -0.009 0.000 3.518 109 I HA 0.041 4.211 4.170 -0.000 0.000 0.260 109 I C 1.923 178.033 176.117 -0.011 0.000 1.148 109 I CA 0.122 61.415 61.300 -0.012 0.000 1.440 109 I CB -0.276 37.714 38.000 -0.017 0.000 1.485 109 I HN 0.131 nan 8.210 nan 0.000 0.456 110 L N 1.220 122.436 121.223 -0.012 0.000 2.261 110 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 110 L C 2.280 179.147 176.870 -0.006 0.000 1.114 110 L CA 1.526 56.359 54.840 -0.011 0.000 0.777 110 L CB -0.368 41.684 42.059 -0.012 0.000 0.910 110 L HN 0.348 nan 8.230 nan 0.000 0.440 111 E N -0.206 119.993 120.200 -0.002 0.000 2.086 111 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 111 E C 2.155 178.760 176.600 0.009 0.000 0.975 111 E CA 0.702 57.104 56.400 0.003 0.000 0.813 111 E CB 0.046 29.749 29.700 0.005 0.000 0.768 111 E HN 0.452 nan 8.360 nan 0.000 0.457 112 L N 0.566 121.794 121.223 0.009 0.000 2.552 112 L HA 0.029 4.369 4.340 -0.000 0.000 0.227 112 L C 2.224 179.101 176.870 0.012 0.000 1.146 112 L CA 0.085 54.935 54.840 0.017 0.000 0.858 112 L CB -0.073 41.995 42.059 0.016 0.000 0.969 112 L HN 0.123 nan 8.230 nan 0.000 0.451 113 A N -0.404 122.416 122.820 0.001 0.000 1.930 113 A HA 0.217 4.537 4.320 -0.000 0.000 0.215 113 A C 1.823 179.410 177.584 0.005 0.000 1.176 113 A CA 1.315 53.348 52.037 -0.005 0.000 0.632 113 A CB -0.188 18.803 19.000 -0.015 0.000 0.819 113 A HN 0.441 nan 8.150 nan 0.000 0.445 114 G N -2.340 106.464 108.800 0.006 0.000 2.273 114 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.162 114 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.162 114 G C 0.116 175.017 174.900 0.002 0.000 1.006 114 G CA -0.110 44.995 45.100 0.009 0.000 0.704 114 G HN 0.741 nan 8.290 nan 0.000 0.487 115 V N 0.726 120.638 119.914 -0.003 0.000 3.096 115 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 115 V C 1.296 177.389 176.094 -0.003 0.000 1.088 115 V CA 1.339 63.635 62.300 -0.006 0.000 1.129 115 V CB 1.304 33.121 31.823 -0.010 0.000 1.014 115 V HN 0.322 nan 8.190 nan 0.000 0.486 116 T N -0.003 114.549 114.554 -0.003 0.000 3.259 116 T HA 0.159 4.509 4.350 -0.000 0.000 0.287 116 T C -0.365 174.334 174.700 -0.001 0.000 0.874 116 T CA -0.056 62.043 62.100 -0.001 0.000 0.878 116 T CB 0.200 69.068 68.868 0.000 0.000 1.223 116 T HN 0.791 nan 8.240 nan 0.000 0.630 117 D N 1.327 121.725 120.400 -0.003 0.000 2.445 117 D HA 0.401 5.041 4.640 -0.000 0.000 0.236 117 D C -1.338 174.960 176.300 -0.004 0.000 1.315 117 D CA -0.266 53.732 54.000 -0.002 0.000 0.924 117 D CB 1.600 42.399 40.800 -0.001 0.000 1.447 117 D HN 0.223 nan 8.370 nan 0.000 0.532 118 I N 0.135 120.702 120.570 -0.004 0.000 3.042 118 I HA 0.528 4.698 4.170 -0.000 0.000 0.310 118 I C -1.931 174.184 176.117 -0.002 0.000 1.117 118 I CA -0.842 60.454 61.300 -0.006 0.000 1.003 118 I CB 2.478 40.472 38.000 -0.010 0.000 1.228 118 I HN 0.168 nan 8.210 nan 0.000 0.443 119 L N 4.423 125.646 121.223 -0.001 0.000 2.356 119 L HA 0.609 4.949 4.340 -0.000 0.000 0.277 119 L C -0.602 176.269 176.870 0.002 0.000 0.996 119 L CA -0.343 54.498 54.840 0.002 0.000 0.822 119 L CB 1.916 43.977 42.059 0.004 0.000 1.256 119 L HN 0.596 nan 8.230 nan 0.000 0.413 120 T N 2.069 116.624 114.554 0.001 0.000 2.906 120 T HA 0.652 5.002 4.350 -0.000 0.000 0.295 120 T C -1.378 173.324 174.700 0.003 0.000 1.061 120 T CA -0.606 61.495 62.100 0.001 0.000 1.000 120 T CB 2.187 71.054 68.868 -0.002 0.000 1.103 120 T HN 0.376 nan 8.240 nan 0.000 0.486 121 K N 1.990 122.392 120.400 0.004 0.000 2.543 121 K HA 0.381 4.701 4.320 -0.000 0.000 0.255 121 K C -1.493 175.111 176.600 0.006 0.000 0.934 121 K CA -0.450 55.841 56.287 0.005 0.000 0.810 121 K CB 1.474 33.978 32.500 0.007 0.000 1.315 121 K HN 0.555 nan 8.250 nan 0.000 0.433 122 E N 4.628 124.831 120.200 0.005 0.000 2.134 122 E HA 0.406 4.756 4.350 -0.000 0.000 0.278 122 E C -0.423 176.182 176.600 0.009 0.000 0.959 122 E CA -0.552 55.852 56.400 0.006 0.000 0.783 122 E CB 1.218 30.919 29.700 0.002 0.000 1.095 122 E HN 0.374 nan 8.360 nan 0.000 0.399 123 L N 0.625 121.856 121.223 0.013 0.000 2.171 123 L HA 0.624 4.964 4.340 -0.000 0.000 0.253 123 L C 1.366 178.246 176.870 0.017 0.000 1.054 123 L CA -0.584 54.264 54.840 0.013 0.000 0.927 123 L CB 0.769 42.836 42.059 0.014 0.000 1.513 123 L HN 0.773 nan 8.230 nan 0.000 0.471 124 G N -0.061 108.748 108.800 0.015 0.000 4.430 124 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.332 124 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.332 124 G C 0.491 175.399 174.900 0.013 0.000 1.338 124 G CA 0.794 45.903 45.100 0.016 0.000 1.024 124 G HN 0.811 nan 8.290 nan 0.000 0.750 125 S N -1.341 114.370 115.700 0.017 0.000 3.012 125 S HA 0.798 5.268 4.470 -0.000 0.000 0.254 125 S C 0.939 175.544 174.600 0.009 0.000 1.030 125 S CA 0.635 58.842 58.200 0.012 0.000 1.053 125 S CB 1.281 64.490 63.200 0.016 0.000 1.286 125 S HN 0.799 nan 8.310 nan 0.000 0.633 126 R N -0.093 120.410 120.500 0.004 0.000 2.320 126 R HA 0.189 4.529 4.340 -0.000 0.000 0.218 126 R C -0.835 175.456 176.300 -0.014 0.000 0.694 126 R CA -0.278 55.820 56.100 -0.003 0.000 0.936 126 R CB -0.236 30.061 30.300 -0.004 0.000 1.574 126 R HN 0.529 nan 8.270 nan 0.000 0.463 127 N N 3.127 121.820 118.700 -0.011 0.000 2.394 127 N HA -0.018 4.721 4.740 -0.000 0.000 0.282 127 N C -1.855 173.623 175.510 -0.053 0.000 1.351 127 N CA -1.034 51.999 53.050 -0.028 0.000 0.936 127 N CB 1.110 39.586 38.487 -0.018 0.000 1.274 127 N HN -0.042 nan 8.380 nan 0.000 0.489 128 P HA -0.191 nan 4.420 nan 0.000 0.218 128 P C 1.372 178.559 177.300 -0.188 0.000 1.150 128 P CA 1.163 64.200 63.100 -0.105 0.000 0.841 128 P CB 0.296 31.943 31.700 -0.089 0.000 0.784 129 I N -1.663 118.763 120.570 -0.240 0.000 2.233 129 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 129 I C 1.974 177.887 176.117 -0.340 0.000 1.093 129 I CA 1.356 62.407 61.300 -0.416 0.000 1.380 129 I CB -0.581 37.134 38.000 -0.474 0.000 1.067 129 I HN -0.056 nan 8.210 nan 0.000 0.413 130 N N 1.105 119.749 118.700 -0.094 0.000 2.062 130 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 130 N C 1.866 177.370 175.510 -0.010 0.000 1.042 130 N CA 1.142 54.261 53.050 0.115 0.000 0.845 130 N CB -0.227 38.408 38.487 0.246 0.000 1.024 130 N HN 0.072 nan 8.380 nan 0.000 0.424 131 I N 1.408 121.964 120.570 -0.023 0.000 2.113 131 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 131 I C 2.147 178.212 176.117 -0.086 0.000 1.064 131 I CA 1.341 62.620 61.300 -0.035 0.000 1.320 131 I CB -1.482 36.498 38.000 -0.033 0.000 1.028 131 I HN 0.107 nan 8.210 nan 0.000 0.406 132 A N -0.219 122.507 122.820 -0.156 0.000 1.927 132 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 132 A C 2.341 179.855 177.584 -0.117 0.000 1.185 132 A CA 1.814 53.744 52.037 -0.179 0.000 0.639 132 A CB -1.155 17.663 19.000 -0.303 0.000 0.820 132 A HN 0.527 nan 8.150 nan 0.000 0.451 133 Y N -0.933 119.198 120.300 -0.282 0.000 2.220 133 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 133 Y C 2.972 178.591 175.900 -0.468 0.000 1.129 133 Y CA 0.234 58.057 58.100 -0.461 0.000 1.161 133 Y CB -0.147 37.817 38.460 -0.827 0.000 0.997 133 Y HN 0.398 nan 8.280 nan 0.000 0.522 134 A N 0.072 122.762 122.820 -0.217 0.000 1.978 134 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 134 A C 2.129 179.683 177.584 -0.049 0.000 1.170 134 A CA 2.147 54.128 52.037 -0.094 0.000 0.636 134 A CB -1.134 17.887 19.000 0.035 0.000 0.810 134 A HN 0.380 nan 8.150 nan 0.000 0.448 135 T N 0.499 115.027 114.554 -0.044 0.000 2.545 135 T HA -0.209 4.141 4.350 -0.000 0.000 0.261 135 T C 1.978 176.659 174.700 -0.030 0.000 1.097 135 T CA 1.759 63.842 62.100 -0.028 0.000 1.189 135 T CB -0.345 68.505 68.868 -0.028 0.000 0.863 135 T HN 0.346 nan 8.240 nan 0.000 0.405 136 M N 1.206 120.791 119.600 -0.026 0.000 3.424 136 M HA -0.180 4.300 4.480 -0.000 0.000 0.284 136 M C 2.275 178.546 176.300 -0.047 0.000 1.045 136 M CA 1.657 56.937 55.300 -0.033 0.000 1.057 136 M CB -1.549 31.035 32.600 -0.026 0.000 1.202 136 M HN 0.189 nan 8.290 nan 0.000 0.584 137 E N 0.035 120.191 120.200 -0.073 0.000 2.315 137 E HA -0.233 4.117 4.350 -0.000 0.000 0.215 137 E C 1.844 178.430 176.600 -0.023 0.000 1.069 137 E CA 1.851 58.217 56.400 -0.057 0.000 0.859 137 E CB -0.329 29.332 29.700 -0.065 0.000 0.743 137 E HN 0.557 nan 8.360 nan 0.000 0.469 138 A N 0.514 123.322 122.820 -0.020 0.000 1.825 138 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 138 A C 2.467 180.042 177.584 -0.015 0.000 1.206 138 A CA 1.559 53.593 52.037 -0.005 0.000 0.609 138 A CB -0.943 18.054 19.000 -0.005 0.000 0.851 138 A HN 0.281 nan 8.150 nan 0.000 0.445 139 L N -0.639 120.566 121.223 -0.029 0.000 2.189 139 L HA -0.219 4.121 4.340 -0.000 0.000 0.214 139 L C 2.643 179.491 176.870 -0.036 0.000 1.097 139 L CA 1.788 56.603 54.840 -0.042 0.000 0.764 139 L CB -0.612 41.422 42.059 -0.041 0.000 0.900 139 L HN 0.482 nan 8.230 nan 0.000 0.436 140 R N 0.746 121.229 120.500 -0.028 0.000 2.200 140 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 140 R C 1.407 177.702 176.300 -0.007 0.000 1.127 140 R CA 1.213 57.299 56.100 -0.023 0.000 0.989 140 R CB 0.032 30.316 30.300 -0.028 0.000 0.869 140 R HN 0.492 nan 8.270 nan 0.000 0.459 141 Q N 0.327 120.130 119.800 0.004 0.000 2.201 141 Q HA 0.228 4.567 4.340 -0.000 0.000 0.236 141 Q C -0.840 175.192 176.000 0.054 0.000 0.857 141 Q CA -0.278 55.546 55.803 0.035 0.000 1.025 141 Q CB 0.859 29.628 28.738 0.052 0.000 1.124 141 Q HN 0.273 nan 8.270 nan 0.000 0.473 142 L N 1.823 123.039 121.223 -0.010 0.000 2.292 142 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 142 L C -0.017 176.849 176.870 -0.007 0.000 1.065 142 L CA -0.451 54.333 54.840 -0.094 0.000 0.806 142 L CB 0.572 42.537 42.059 -0.157 0.000 1.175 142 L HN 0.051 nan 8.230 nan 0.000 0.431 143 R N 1.265 121.809 120.500 0.075 0.000 2.651 143 R HA 0.486 4.826 4.340 -0.000 0.000 0.278 143 R C -0.707 175.667 176.300 0.122 0.000 1.010 143 R CA -0.788 55.379 56.100 0.111 0.000 0.896 143 R CB 1.821 32.209 30.300 0.146 0.000 1.211 143 R HN 0.610 nan 8.270 nan 0.000 0.456 144 T N -1.528 113.066 114.554 0.067 0.000 2.918 144 T HA 0.229 4.579 4.350 -0.000 0.000 0.283 144 T C 1.234 175.969 174.700 0.058 0.000 1.001 144 T CA -0.922 61.214 62.100 0.059 0.000 1.041 144 T CB 2.025 70.911 68.868 0.030 0.000 1.028 144 T HN 0.573 nan 8.240 nan 0.000 0.511 145 K N 0.860 121.290 120.400 0.050 0.000 2.113 145 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 145 K C 2.242 178.857 176.600 0.024 0.000 1.047 145 K CA 1.398 57.705 56.287 0.033 0.000 0.928 145 K CB -0.817 31.698 32.500 0.025 0.000 0.716 145 K HN 0.716 nan 8.250 nan 0.000 0.446 146 A N 2.522 125.356 122.820 0.023 0.000 1.912 146 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 146 A C 1.560 179.154 177.584 0.017 0.000 1.309 146 A CA 2.530 54.578 52.037 0.017 0.000 0.726 146 A CB -1.344 17.666 19.000 0.016 0.000 0.840 146 A HN 0.725 nan 8.150 nan 0.000 0.473 147 D N -0.608 119.803 120.400 0.019 0.000 2.392 147 D HA 0.037 4.677 4.640 -0.000 0.000 0.228 147 D C 1.276 177.587 176.300 0.019 0.000 1.003 147 D CA 0.851 54.862 54.000 0.017 0.000 0.917 147 D CB -0.540 40.270 40.800 0.018 0.000 0.890 147 D HN 0.205 nan 8.370 nan 0.000 0.532 148 V N 1.325 121.251 119.914 0.021 0.000 2.278 148 V HA -0.142 3.978 4.120 -0.000 0.000 0.238 148 V C 2.008 178.107 176.094 0.009 0.000 1.039 148 V CA 1.542 63.852 62.300 0.017 0.000 1.017 148 V CB -0.626 31.207 31.823 0.017 0.000 0.657 148 V HN 0.336 nan 8.190 nan 0.000 0.462 149 E N 1.595 121.800 120.200 0.008 0.000 2.357 149 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 149 E C 1.761 178.364 176.600 0.005 0.000 1.177 149 E CA 0.290 56.693 56.400 0.005 0.000 0.998 149 E CB -0.367 29.336 29.700 0.004 0.000 1.106 149 E HN 0.601 nan 8.360 nan 0.000 0.470 150 R N 0.879 121.383 120.500 0.007 0.000 2.237 150 R HA 0.098 4.438 4.340 -0.000 0.000 0.195 150 R C 1.372 177.675 176.300 0.005 0.000 0.956 150 R CA 0.151 56.255 56.100 0.006 0.000 1.029 150 R CB 0.192 30.497 30.300 0.008 0.000 0.972 150 R HN 0.283 nan 8.270 nan 0.000 0.493 151 L N 0.316 121.542 121.223 0.005 0.000 2.640 151 L HA 0.338 4.678 4.340 -0.000 0.000 0.230 151 L C 0.838 177.709 176.870 0.001 0.000 1.123 151 L CA -0.052 54.790 54.840 0.003 0.000 0.900 151 L CB 0.347 42.409 42.059 0.004 0.000 1.146 151 L HN 0.021 nan 8.230 nan 0.000 0.484 152 R N -0.230 120.271 120.500 0.001 0.000 2.767 152 R HA 0.184 4.524 4.340 -0.000 0.000 0.377 152 R C 0.750 177.051 176.300 0.000 0.000 1.151 152 R CA -0.377 55.723 56.100 -0.000 0.000 1.046 152 R CB 0.528 30.827 30.300 -0.002 0.000 1.404 152 R HN 0.075 nan 8.270 nan 0.000 0.580 153 K N 0.823 121.224 120.400 0.001 0.000 1.996 153 K HA 0.033 4.353 4.320 -0.000 0.000 0.216 153 K C 1.013 177.613 176.600 0.001 0.000 1.022 153 K CA 1.340 57.627 56.287 0.001 0.000 1.007 153 K CB -0.584 31.917 32.500 0.002 0.000 0.946 153 K HN 0.391 nan 8.250 nan 0.000 0.447 154 G N 1.262 110.063 108.800 0.001 0.000 2.417 154 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.291 154 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.291 154 G C -0.040 174.860 174.900 0.000 0.000 1.094 154 G CA 1.293 46.393 45.100 0.000 0.000 1.146 154 G HN 0.755 nan 8.290 nan 0.000 0.519 155 E N 0.000 120.200 120.200 0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440