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 2dkn_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVIAITGSAS GIGAALKELL ARAGHTVIGI DRGQADIEAD LSTPGGRETA DATA SEQUENCE VAAVLDRCGG VLDGLVCCAG VXXXXXNSGL VVAVNYFGVS ALLDGLAEAL DATA SEQUENCE SRGQQPAAVI VGSIAATQPG AAELPMVEAM LAGDEARAIE LAEQQGQTHL DATA SEQUENCE AYAGSKYAVT CLARRNVVDW AGRGVRLNVV APGXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXVAPL GRGSEPREVA EAIAFLLGPQ ASFIHGSVLF VDGGMDALMR DATA SEQUENCE AKTF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.643 174.600 0.071 0.000 1.055 2 S CA 0.000 58.266 58.200 0.110 0.000 1.107 2 S CB 0.000 63.121 63.200 -0.131 0.000 0.593 3 V N 2.848 122.772 119.914 0.017 0.000 2.350 3 V HA 0.530 4.642 4.120 -0.013 0.000 0.276 3 V C -0.620 175.463 176.094 -0.018 0.000 1.028 3 V CA -0.207 62.101 62.300 0.012 0.000 0.860 3 V CB 0.566 32.398 31.823 0.015 0.000 0.990 3 V HN 0.710 nan 8.190 nan 0.000 0.453 4 I N 4.370 124.927 120.570 -0.021 0.000 2.418 4 I HA 0.656 4.818 4.170 -0.013 0.000 0.287 4 I C 0.385 176.493 176.117 -0.017 0.000 1.008 4 I CA -0.529 60.748 61.300 -0.039 0.000 1.104 4 I CB 1.881 39.834 38.000 -0.078 0.000 1.264 4 I HN 0.622 nan 8.210 nan 0.000 0.438 5 A N 7.891 130.703 122.820 -0.013 0.000 2.331 5 A HA 0.817 5.129 4.320 -0.013 0.000 0.283 5 A C -0.463 177.114 177.584 -0.012 0.000 1.142 5 A CA -0.236 51.797 52.037 -0.006 0.000 0.812 5 A CB 0.335 19.336 19.000 0.000 0.000 1.074 5 A HN 0.693 nan 8.150 nan 0.000 0.497 6 I N 2.348 122.913 120.570 -0.008 0.000 2.468 6 I HA 0.273 4.435 4.170 -0.013 0.000 0.285 6 I C 0.454 176.567 176.117 -0.007 0.000 1.039 6 I CA -0.466 60.827 61.300 -0.011 0.000 1.074 6 I CB 2.340 40.336 38.000 -0.007 0.000 1.228 6 I HN 0.764 nan 8.210 nan 0.000 0.436 7 T N 1.367 115.914 114.554 -0.012 0.000 2.910 7 T HA 0.515 4.858 4.350 -0.013 0.000 0.293 7 T C 1.028 175.726 174.700 -0.004 0.000 1.015 7 T CA 0.254 62.350 62.100 -0.007 0.000 1.094 7 T CB 1.542 70.403 68.868 -0.010 0.000 0.968 7 T HN 1.110 nan 8.240 nan 0.000 0.521 8 G N 1.641 110.443 108.800 0.003 0.000 2.198 8 G HA2 -0.310 3.643 3.960 -0.013 0.000 0.257 8 G HA3 -0.310 3.643 3.960 -0.013 0.000 0.257 8 G C 0.811 175.715 174.900 0.007 0.000 1.042 8 G CA 0.610 45.715 45.100 0.008 0.000 0.791 8 G HN 1.630 nan 8.290 nan 0.000 0.502 9 S N -1.645 114.059 115.700 0.007 0.000 2.515 9 S HA 0.390 4.852 4.470 -0.013 0.000 0.231 9 S C 2.214 176.820 174.600 0.010 0.000 0.987 9 S CA 1.163 59.367 58.200 0.008 0.000 0.936 9 S CB 0.245 63.450 63.200 0.008 0.000 0.766 9 S HN 1.657 nan 8.310 nan 0.000 0.528 10 A N 1.069 123.895 122.820 0.010 0.000 2.238 10 A HA 0.534 4.846 4.320 -0.013 0.000 0.210 10 A C 1.073 178.664 177.584 0.011 0.000 1.179 10 A CA 0.331 52.374 52.037 0.011 0.000 0.827 10 A CB -0.119 18.887 19.000 0.011 0.000 0.856 10 A HN 0.755 nan 8.150 nan 0.000 0.488 11 S N -3.860 111.847 115.700 0.011 0.000 2.656 11 S HA 0.645 5.107 4.470 -0.013 0.000 0.273 11 S C 0.692 175.299 174.600 0.012 0.000 1.168 11 S CA 0.185 58.392 58.200 0.011 0.000 0.817 11 S CB 0.674 63.882 63.200 0.012 0.000 1.146 11 S HN 1.915 nan 8.310 nan 0.000 0.475 12 G N 1.389 110.196 108.800 0.012 0.000 2.652 12 G HA2 -0.317 3.635 3.960 -0.013 0.000 0.318 12 G HA3 -0.317 3.635 3.960 -0.013 0.000 0.318 12 G C 0.773 175.681 174.900 0.012 0.000 1.295 12 G CA 0.726 45.834 45.100 0.012 0.000 0.999 12 G HN 1.194 nan 8.290 nan 0.000 0.548 13 I N 1.702 122.280 120.570 0.013 0.000 2.226 13 I HA -0.048 4.115 4.170 -0.013 0.000 0.245 13 I C 3.119 179.242 176.117 0.009 0.000 1.100 13 I CA 1.780 63.086 61.300 0.011 0.000 1.374 13 I CB -0.749 37.256 38.000 0.009 0.000 1.057 13 I HN 0.608 nan 8.210 nan 0.000 0.413 14 G N 0.510 109.314 108.800 0.007 0.000 2.440 14 G HA2 -0.257 3.695 3.960 -0.013 0.000 0.218 14 G HA3 -0.257 3.695 3.960 -0.013 0.000 0.218 14 G C 1.853 176.759 174.900 0.009 0.000 1.154 14 G CA 0.872 45.975 45.100 0.005 0.000 0.767 14 G HN 0.495 nan 8.290 nan 0.000 0.552 15 A N 1.078 123.905 122.820 0.011 0.000 1.898 15 A HA 0.326 4.638 4.320 -0.013 0.000 0.216 15 A C 2.813 180.406 177.584 0.014 0.000 1.181 15 A CA 2.142 54.186 52.037 0.012 0.000 0.620 15 A CB -0.749 18.258 19.000 0.011 0.000 0.819 15 A HN 0.775 nan 8.150 nan 0.000 0.442 16 A N -0.413 122.415 122.820 0.014 0.000 1.902 16 A HA -0.046 4.267 4.320 -0.013 0.000 0.217 16 A C 2.191 179.786 177.584 0.020 0.000 1.181 16 A CA 1.445 53.492 52.037 0.016 0.000 0.623 16 A CB -0.553 18.456 19.000 0.015 0.000 0.818 16 A HN 0.497 nan 8.150 nan 0.000 0.443 17 L N -0.583 120.651 121.223 0.018 0.000 2.056 17 L HA -0.190 4.142 4.340 -0.013 0.000 0.207 17 L C 2.608 179.494 176.870 0.025 0.000 1.078 17 L CA 2.264 57.117 54.840 0.021 0.000 0.749 17 L CB -0.422 41.644 42.059 0.012 0.000 0.901 17 L HN 0.556 nan 8.230 nan 0.000 0.433 18 K N 0.151 120.563 120.400 0.021 0.000 2.009 18 K HA -0.302 4.010 4.320 -0.013 0.000 0.210 18 K C 1.978 178.596 176.600 0.029 0.000 1.049 18 K CA 2.148 58.450 56.287 0.024 0.000 0.929 18 K CB -0.161 32.350 32.500 0.018 0.000 0.714 18 K HN 0.348 nan 8.250 nan 0.000 0.440 19 E N 0.319 120.534 120.200 0.025 0.000 2.051 19 E HA -0.224 4.118 4.350 -0.013 0.000 0.192 19 E C 2.147 178.765 176.600 0.030 0.000 0.991 19 E CA 1.167 57.581 56.400 0.024 0.000 0.799 19 E CB -0.112 29.599 29.700 0.019 0.000 0.748 19 E HN 0.274 nan 8.360 nan 0.000 0.449 20 L N 0.919 122.162 121.223 0.034 0.000 2.012 20 L HA -0.197 4.136 4.340 -0.013 0.000 0.210 20 L C 2.248 179.155 176.870 0.062 0.000 1.073 20 L CA 1.660 56.526 54.840 0.043 0.000 0.748 20 L CB -0.412 41.674 42.059 0.045 0.000 0.891 20 L HN 0.239 nan 8.230 nan 0.000 0.431 21 L N -1.089 120.182 121.223 0.079 0.000 2.093 21 L HA -0.143 4.190 4.340 -0.013 0.000 0.208 21 L C 2.648 179.584 176.870 0.109 0.000 1.085 21 L CA 1.025 55.949 54.840 0.140 0.000 0.755 21 L CB -0.890 41.246 42.059 0.127 0.000 0.904 21 L HN 0.375 nan 8.230 nan 0.000 0.435 22 A N 0.263 123.122 122.820 0.066 0.000 1.877 22 A HA -0.210 4.102 4.320 -0.013 0.000 0.216 22 A C 2.368 179.962 177.584 0.015 0.000 1.186 22 A CA 1.482 53.543 52.037 0.040 0.000 0.620 22 A CB -0.489 18.529 19.000 0.030 0.000 0.822 22 A HN 0.311 nan 8.150 nan 0.000 0.443 23 R N -0.669 119.840 120.500 0.016 0.000 2.152 23 R HA -0.044 4.288 4.340 -0.013 0.000 0.232 23 R C 2.001 178.292 176.300 -0.016 0.000 1.117 23 R CA 1.017 57.118 56.100 0.002 0.000 0.981 23 R CB -0.328 29.977 30.300 0.009 0.000 0.870 23 R HN 0.498 nan 8.270 nan 0.000 0.451 24 A N -0.289 122.519 122.820 -0.019 0.000 2.251 24 A HA 0.246 4.559 4.320 -0.013 0.000 0.209 24 A C 1.346 178.809 177.584 -0.200 0.000 1.187 24 A CA 0.761 52.756 52.037 -0.070 0.000 0.823 24 A CB 0.157 19.151 19.000 -0.011 0.000 0.846 24 A HN 0.434 nan 8.150 nan 0.000 0.486 25 G N -1.555 107.150 108.800 -0.158 0.000 2.179 25 G HA2 -0.182 3.771 3.960 -0.013 0.000 0.220 25 G HA3 -0.182 3.771 3.960 -0.013 0.000 0.220 25 G C 0.146 174.923 174.900 -0.205 0.000 0.990 25 G CA 0.159 45.148 45.100 -0.184 0.000 0.646 25 G HN 0.614 nan 8.290 nan 0.000 0.517 26 H N 0.456 119.531 119.070 0.007 0.000 2.544 26 H HA 0.563 5.111 4.556 -0.013 0.000 0.365 26 H C 0.080 175.411 175.328 0.005 0.000 1.268 26 H CA 0.721 56.772 56.048 0.006 0.000 1.400 26 H CB 0.878 30.643 29.762 0.006 0.000 1.538 26 H HN 0.101 nan 8.280 nan 0.000 0.597 27 T N 1.969 116.617 114.554 0.157 0.000 2.771 27 T HA 0.340 4.683 4.350 -0.013 0.000 0.281 27 T C -0.083 174.654 174.700 0.062 0.000 0.982 27 T CA -0.614 61.534 62.100 0.080 0.000 0.978 27 T CB 0.762 69.665 68.868 0.058 0.000 0.930 27 T HN 0.164 nan 8.240 nan 0.000 0.447 28 V N 5.101 125.042 119.914 0.045 0.000 2.448 28 V HA 0.479 4.592 4.120 -0.013 0.000 0.295 28 V C -0.137 175.969 176.094 0.020 0.000 1.025 28 V CA -0.841 61.477 62.300 0.030 0.000 0.859 28 V CB 1.606 33.448 31.823 0.031 0.000 0.988 28 V HN 0.801 nan 8.190 nan 0.000 0.431 29 I N 4.319 124.897 120.570 0.013 0.000 2.307 29 I HA 0.469 4.631 4.170 -0.013 0.000 0.289 29 I C 0.916 177.038 176.117 0.008 0.000 1.021 29 I CA -0.084 61.222 61.300 0.011 0.000 1.224 29 I CB 1.311 39.316 38.000 0.009 0.000 1.376 29 I HN 0.720 nan 8.210 nan 0.000 0.470 30 G N 7.268 116.073 108.800 0.009 0.000 2.338 30 G HA2 0.696 4.648 3.960 -0.013 0.000 0.298 30 G HA3 0.696 4.648 3.960 -0.013 0.000 0.298 30 G C -0.657 174.248 174.900 0.008 0.000 1.140 30 G CA -0.329 44.776 45.100 0.008 0.000 0.860 30 G HN 0.516 nan 8.290 nan 0.000 0.470 31 I N 2.102 122.676 120.570 0.007 0.000 2.447 31 I HA 0.460 4.622 4.170 -0.013 0.000 0.287 31 I C -0.800 175.322 176.117 0.008 0.000 1.023 31 I CA -0.527 60.778 61.300 0.008 0.000 1.083 31 I CB 2.299 40.303 38.000 0.007 0.000 1.245 31 I HN 0.336 nan 8.210 nan 0.000 0.434 32 D N 2.636 123.042 120.400 0.010 0.000 2.713 32 D HA 0.278 4.910 4.640 -0.013 0.000 0.306 32 D C 0.479 176.787 176.300 0.013 0.000 1.299 32 D CA -0.617 53.391 54.000 0.012 0.000 0.823 32 D CB 1.926 42.733 40.800 0.012 0.000 1.353 32 D HN 0.276 nan 8.370 nan 0.000 0.447 33 R N -0.043 120.466 120.500 0.015 0.000 2.096 33 R HA 0.180 4.512 4.340 -0.013 0.000 0.235 33 R C 0.745 177.053 176.300 0.013 0.000 1.127 33 R CA 1.789 57.899 56.100 0.016 0.000 0.968 33 R CB -0.407 29.904 30.300 0.018 0.000 0.861 33 R HN 0.339 nan 8.270 nan 0.000 0.440 34 G N -3.015 105.792 108.800 0.012 0.000 2.727 34 G HA2 0.318 4.270 3.960 -0.013 0.000 0.289 34 G HA3 0.318 4.270 3.960 -0.013 0.000 0.289 34 G C -1.345 173.561 174.900 0.010 0.000 1.418 34 G CA -0.662 44.444 45.100 0.011 0.000 0.818 34 G HN 0.102 nan 8.290 nan 0.000 0.486 35 Q N -2.178 117.627 119.800 0.009 0.000 2.439 35 Q HA -0.122 4.210 4.340 -0.013 0.000 0.325 35 Q C 0.113 176.118 176.000 0.009 0.000 1.372 35 Q CA 1.230 57.039 55.803 0.009 0.000 0.909 35 Q CB -2.013 26.730 28.738 0.009 0.000 1.167 35 Q HN 1.718 nan 8.270 nan 0.000 0.418 36 A N -0.793 122.033 122.820 0.009 0.000 2.594 36 A HA 0.550 4.862 4.320 -0.013 0.000 0.291 36 A C 0.551 178.141 177.584 0.009 0.000 1.105 36 A CA -0.418 51.625 52.037 0.009 0.000 0.694 36 A CB 0.984 19.990 19.000 0.010 0.000 1.291 36 A HN 0.003 nan 8.150 nan 0.000 0.410 37 D N -0.021 120.385 120.400 0.009 0.000 2.133 37 D HA -0.079 4.553 4.640 -0.013 0.000 0.195 37 D C 0.258 176.563 176.300 0.009 0.000 0.997 37 D CA 1.982 55.988 54.000 0.009 0.000 0.840 37 D CB 0.041 40.846 40.800 0.010 0.000 0.947 37 D HN 0.484 nan 8.370 nan 0.000 0.452 38 I N 0.991 121.567 120.570 0.009 0.000 2.439 38 I HA 0.163 4.325 4.170 -0.013 0.000 0.283 38 I C -0.463 175.660 176.117 0.010 0.000 1.023 38 I CA -0.404 60.902 61.300 0.009 0.000 1.100 38 I CB 1.981 39.986 38.000 0.009 0.000 1.238 38 I HN -0.319 nan 8.210 nan 0.000 0.445 39 E N 5.814 126.020 120.200 0.010 0.000 2.134 39 E HA 0.760 5.102 4.350 -0.013 0.000 0.278 39 E C -0.740 175.867 176.600 0.011 0.000 0.959 39 E CA -0.520 55.886 56.400 0.010 0.000 0.783 39 E CB 2.093 31.799 29.700 0.010 0.000 1.095 39 E HN 0.669 nan 8.360 nan 0.000 0.399 40 A N 3.034 125.862 122.820 0.013 0.000 2.606 40 A HA 0.373 4.685 4.320 -0.013 0.000 0.293 40 A C -1.661 175.933 177.584 0.017 0.000 1.082 40 A CA -0.858 51.188 52.037 0.014 0.000 0.685 40 A CB 1.787 20.796 19.000 0.015 0.000 1.284 40 A HN 0.542 nan 8.150 nan 0.000 0.408 41 D N 1.638 122.049 120.400 0.019 0.000 2.412 41 D HA 0.422 5.054 4.640 -0.013 0.000 0.224 41 D C 0.360 176.677 176.300 0.027 0.000 1.093 41 D CA -0.243 53.771 54.000 0.023 0.000 0.850 41 D CB 0.704 41.517 40.800 0.021 0.000 1.046 41 D HN 0.384 nan 8.370 nan 0.000 0.507 42 L N 2.674 123.916 121.223 0.032 0.000 2.627 42 L HA 0.005 4.338 4.340 -0.013 0.000 0.233 42 L C 1.863 178.766 176.870 0.056 0.000 1.144 42 L CA 0.170 55.033 54.840 0.040 0.000 0.892 42 L CB -0.236 41.844 42.059 0.034 0.000 1.039 42 L HN 0.331 nan 8.230 nan 0.000 0.442 43 S N -2.049 113.682 115.700 0.052 0.000 2.558 43 S HA 0.015 4.478 4.470 -0.013 0.000 0.217 43 S C 0.905 175.533 174.600 0.047 0.000 0.975 43 S CA -0.018 58.218 58.200 0.061 0.000 0.912 43 S CB -0.371 62.860 63.200 0.052 0.000 0.776 43 S HN 0.414 nan 8.310 nan 0.000 0.526 44 T N -1.856 112.720 114.554 0.036 0.000 2.887 44 T HA 0.588 4.930 4.350 -0.013 0.000 0.288 44 T C -2.669 172.044 174.700 0.021 0.000 1.021 44 T CA -2.017 60.095 62.100 0.020 0.000 1.000 44 T CB 1.745 70.621 68.868 0.013 0.000 1.034 44 T HN -0.237 nan 8.240 nan 0.000 0.467 45 P HA 0.018 nan 4.420 nan 0.000 0.218 45 P C 1.722 179.030 177.300 0.012 0.000 1.148 45 P CA 1.124 64.230 63.100 0.009 0.000 0.822 45 P CB -0.228 31.467 31.700 -0.009 0.000 0.784 46 G N -0.565 108.240 108.800 0.009 0.000 2.421 46 G HA2 -0.121 3.831 3.960 -0.013 0.000 0.217 46 G HA3 -0.121 3.831 3.960 -0.013 0.000 0.217 46 G C 1.735 176.642 174.900 0.013 0.000 1.143 46 G CA 0.742 45.847 45.100 0.009 0.000 0.784 46 G HN 0.349 nan 8.290 nan 0.000 0.541 47 G N 0.641 109.450 108.800 0.016 0.000 2.403 47 G HA2 -0.111 3.841 3.960 -0.013 0.000 0.216 47 G HA3 -0.111 3.841 3.960 -0.013 0.000 0.216 47 G C 1.940 176.852 174.900 0.021 0.000 1.154 47 G CA 0.606 45.717 45.100 0.018 0.000 0.784 47 G HN 0.425 nan 8.290 nan 0.000 0.538 48 R N 0.166 120.682 120.500 0.026 0.000 2.066 48 R HA 0.027 4.359 4.340 -0.013 0.000 0.232 48 R C 2.445 178.759 176.300 0.024 0.000 1.131 48 R CA 1.268 57.385 56.100 0.030 0.000 0.955 48 R CB -0.341 29.985 30.300 0.042 0.000 0.851 48 R HN 0.390 nan 8.270 nan 0.000 0.432 49 E N -0.095 120.118 120.200 0.021 0.000 2.058 49 E HA -0.177 4.165 4.350 -0.013 0.000 0.194 49 E C 1.775 178.383 176.600 0.014 0.000 0.997 49 E CA 1.757 58.167 56.400 0.017 0.000 0.801 49 E CB 0.084 29.791 29.700 0.013 0.000 0.746 49 E HN 0.273 nan 8.360 nan 0.000 0.450 50 T N 0.402 114.964 114.554 0.013 0.000 2.720 50 T HA -0.183 4.160 4.350 -0.013 0.000 0.268 50 T C 1.798 176.505 174.700 0.012 0.000 1.037 50 T CA 1.312 63.418 62.100 0.011 0.000 1.144 50 T CB -0.212 68.662 68.868 0.011 0.000 0.864 50 T HN 0.277 nan 8.240 nan 0.000 0.444 51 A N 0.689 123.517 122.820 0.014 0.000 1.898 51 A HA 0.005 4.318 4.320 -0.013 0.000 0.216 51 A C 2.580 180.172 177.584 0.013 0.000 1.181 51 A CA 1.113 53.158 52.037 0.014 0.000 0.620 51 A CB -0.907 18.102 19.000 0.015 0.000 0.819 51 A HN 0.344 nan 8.150 nan 0.000 0.442 52 V N -0.053 119.870 119.914 0.015 0.000 2.295 52 V HA -0.252 3.860 4.120 -0.013 0.000 0.246 52 V C 3.070 179.171 176.094 0.011 0.000 1.049 52 V CA 1.984 64.293 62.300 0.016 0.000 1.024 52 V CB -1.164 30.670 31.823 0.019 0.000 0.648 52 V HN 0.607 nan 8.190 nan 0.000 0.447 53 A N -0.164 122.662 122.820 0.010 0.000 1.933 53 A HA -0.114 4.198 4.320 -0.013 0.000 0.218 53 A C 2.399 179.987 177.584 0.007 0.000 1.175 53 A CA 2.089 54.130 52.037 0.007 0.000 0.628 53 A CB -0.730 18.274 19.000 0.006 0.000 0.814 53 A HN 0.575 nan 8.150 nan 0.000 0.444 54 A N -0.649 122.176 122.820 0.008 0.000 1.898 54 A HA 0.046 4.358 4.320 -0.013 0.000 0.216 54 A C 2.226 179.814 177.584 0.008 0.000 1.181 54 A CA 1.668 53.710 52.037 0.007 0.000 0.620 54 A CB -0.845 18.160 19.000 0.008 0.000 0.819 54 A HN 0.356 nan 8.150 nan 0.000 0.442 55 V N 0.201 120.120 119.914 0.009 0.000 2.295 55 V HA -0.259 3.854 4.120 -0.013 0.000 0.246 55 V C 2.575 178.673 176.094 0.007 0.000 1.049 55 V CA 1.957 64.262 62.300 0.009 0.000 1.024 55 V CB -0.779 31.050 31.823 0.011 0.000 0.648 55 V HN 0.573 nan 8.190 nan 0.000 0.447 56 L N 0.100 121.327 121.223 0.007 0.000 2.042 56 L HA -0.243 4.089 4.340 -0.013 0.000 0.210 56 L C 2.393 179.265 176.870 0.003 0.000 1.076 56 L CA 2.222 57.064 54.840 0.004 0.000 0.749 56 L CB -0.687 41.374 42.059 0.003 0.000 0.893 56 L HN 0.457 nan 8.230 nan 0.000 0.432 57 D N 0.022 120.424 120.400 0.004 0.000 2.097 57 D HA -0.197 4.435 4.640 -0.013 0.000 0.195 57 D C 2.316 178.619 176.300 0.004 0.000 0.989 57 D CA 1.381 55.383 54.000 0.003 0.000 0.827 57 D CB 0.091 40.893 40.800 0.004 0.000 0.966 57 D HN 0.066 nan 8.370 nan 0.000 0.456 58 R N -0.620 119.884 120.500 0.005 0.000 2.096 58 R HA -0.077 4.256 4.340 -0.013 0.000 0.235 58 R C 2.335 178.639 176.300 0.006 0.000 1.127 58 R CA 1.454 57.557 56.100 0.006 0.000 0.968 58 R CB -0.400 29.904 30.300 0.007 0.000 0.861 58 R HN 0.480 nan 8.270 nan 0.000 0.440 59 C N -1.921 117.383 119.300 0.006 0.000 2.906 59 C HA 0.471 4.923 4.460 -0.013 0.000 0.274 59 C C 1.325 176.317 174.990 0.004 0.000 1.257 59 C CA -0.254 58.768 59.018 0.006 0.000 1.695 59 C CB -0.360 27.384 27.740 0.006 0.000 1.958 59 C HN 0.597 nan 8.230 nan 0.000 0.619 60 G N 0.780 109.582 108.800 0.003 0.000 2.249 60 G HA2 0.224 4.176 3.960 -0.013 0.000 0.273 60 G HA3 0.224 4.176 3.960 -0.013 0.000 0.273 60 G C 1.143 176.042 174.900 -0.001 0.000 1.036 60 G CA 0.690 45.791 45.100 0.001 0.000 0.824 60 G HN 2.231 nan 8.290 nan 0.000 0.504 61 G N -3.237 105.562 108.800 -0.002 0.000 2.148 61 G HA2 0.033 3.985 3.960 -0.013 0.000 0.254 61 G HA3 0.033 3.985 3.960 -0.013 0.000 0.254 61 G C 0.238 175.134 174.900 -0.006 0.000 0.981 61 G CA 0.611 45.708 45.100 -0.005 0.000 0.670 61 G HN 1.747 nan 8.290 nan 0.000 0.528 62 V N 0.377 120.289 119.914 -0.003 0.000 2.525 62 V HA 0.787 4.899 4.120 -0.013 0.000 0.299 62 V C -0.461 175.634 176.094 0.001 0.000 1.034 62 V CA -0.848 61.450 62.300 -0.003 0.000 0.863 62 V CB 1.801 33.622 31.823 -0.003 0.000 0.999 62 V HN 0.425 nan 8.190 nan 0.000 0.423 63 L N 3.248 124.472 121.223 0.001 0.000 2.431 63 L HA 0.676 5.008 4.340 -0.013 0.000 0.266 63 L C 0.449 177.320 176.870 0.001 0.000 0.978 63 L CA 0.240 55.083 54.840 0.004 0.000 0.822 63 L CB 2.433 44.498 42.059 0.011 0.000 1.310 63 L HN 0.560 nan 8.230 nan 0.000 0.409 64 D N 2.423 122.817 120.400 -0.009 0.000 2.355 64 D HA 0.291 4.923 4.640 -0.013 0.000 0.206 64 D C 0.437 176.717 176.300 -0.034 0.000 1.010 64 D CA 0.784 54.772 54.000 -0.021 0.000 0.875 64 D CB 1.094 41.875 40.800 -0.032 0.000 0.966 64 D HN 0.606 nan 8.370 nan 0.000 0.512 65 G N 0.463 109.243 108.800 -0.034 0.000 2.720 65 G HA2 0.491 4.443 3.960 -0.013 0.000 0.295 65 G HA3 0.491 4.443 3.960 -0.013 0.000 0.295 65 G C -2.231 172.653 174.900 -0.027 0.000 1.437 65 G CA -0.517 44.556 45.100 -0.045 0.000 0.886 65 G HN 0.021 nan 8.290 nan 0.000 0.509 66 L N 1.254 122.460 121.223 -0.028 0.000 2.470 66 L HA 0.804 5.136 4.340 -0.013 0.000 0.268 66 L C -1.236 175.601 176.870 -0.056 0.000 0.964 66 L CA -0.814 54.010 54.840 -0.026 0.000 0.839 66 L CB 2.186 44.248 42.059 0.004 0.000 1.276 66 L HN 0.438 nan 8.230 nan 0.000 0.403 67 V N 3.983 123.867 119.914 -0.051 0.000 2.487 67 V HA 0.422 4.534 4.120 -0.013 0.000 0.298 67 V C -0.586 175.473 176.094 -0.059 0.000 1.028 67 V CA -0.541 61.721 62.300 -0.064 0.000 0.860 67 V CB 1.669 33.461 31.823 -0.051 0.000 0.991 67 V HN 0.879 nan 8.190 nan 0.000 0.427 68 C N 4.257 123.510 119.300 -0.079 0.000 2.223 68 C HA 0.357 4.809 4.460 -0.013 0.000 0.324 68 C C 1.312 176.263 174.990 -0.066 0.000 1.196 68 C CA -0.368 58.606 59.018 -0.074 0.000 1.628 68 C CB -0.693 26.985 27.740 -0.103 0.000 2.229 68 C HN 1.061 nan 8.230 nan 0.000 0.486 69 C N 1.517 120.793 119.300 -0.040 0.000 3.364 69 C HA 0.324 4.777 4.460 -0.013 0.000 0.340 69 C C 1.684 176.669 174.990 -0.008 0.000 1.336 69 C CA -0.206 58.797 59.018 -0.025 0.000 1.778 69 C CB -1.203 26.529 27.740 -0.013 0.000 2.398 69 C HN 0.954 nan 8.230 nan 0.000 0.667 70 A N 1.110 123.926 122.820 -0.007 0.000 2.511 70 A HA 0.518 4.830 4.320 -0.013 0.000 0.242 70 A C 0.490 178.085 177.584 0.019 0.000 1.069 70 A CA 1.179 53.221 52.037 0.009 0.000 0.763 70 A CB -0.305 18.700 19.000 0.009 0.000 1.001 70 A HN 0.730 nan 8.150 nan 0.000 0.498 71 G N 0.112 108.939 108.800 0.044 0.000 2.703 71 G HA2 0.644 4.596 3.960 -0.013 0.000 0.294 71 G HA3 0.644 4.596 3.960 -0.013 0.000 0.294 71 G C -0.676 174.283 174.900 0.098 0.000 1.451 71 G CA 0.119 45.266 45.100 0.078 0.000 0.869 71 G HN 1.792 nan 8.290 nan 0.000 0.516 79 S N -0.814 114.906 115.700 0.034 0.000 2.406 79 S HA 0.044 4.506 4.470 -0.013 0.000 0.228 79 S C 1.811 176.441 174.600 0.049 0.000 1.020 79 S CA 1.068 59.291 58.200 0.037 0.000 0.965 79 S CB -0.774 62.433 63.200 0.011 0.000 0.798 79 S HN 0.708 nan 8.310 nan 0.000 0.488 80 G N 2.043 110.868 108.800 0.042 0.000 2.446 80 G HA2 -0.204 3.748 3.960 -0.013 0.000 0.217 80 G HA3 -0.204 3.748 3.960 -0.013 0.000 0.217 80 G C 1.394 176.334 174.900 0.068 0.000 1.168 80 G CA 1.005 46.133 45.100 0.048 0.000 0.771 80 G HN 0.438 nan 8.290 nan 0.000 0.551 81 L N 0.784 122.044 121.223 0.062 0.000 2.046 81 L HA -0.022 4.310 4.340 -0.013 0.000 0.208 81 L C 2.909 179.836 176.870 0.095 0.000 1.077 81 L CA 1.405 56.288 54.840 0.072 0.000 0.747 81 L CB -0.450 41.644 42.059 0.059 0.000 0.896 81 L HN 0.083 nan 8.230 nan 0.000 0.432 82 V N -1.184 118.790 119.914 0.100 0.000 2.287 82 V HA -0.298 3.815 4.120 -0.013 0.000 0.248 82 V C 2.481 178.649 176.094 0.124 0.000 1.053 82 V CA 1.775 64.148 62.300 0.123 0.000 1.027 82 V CB -0.532 31.374 31.823 0.138 0.000 0.646 82 V HN 0.358 nan 8.190 nan 0.000 0.447 83 V N 0.064 120.056 119.914 0.131 0.000 2.358 83 V HA -0.217 3.896 4.120 -0.013 0.000 0.246 83 V C 2.673 178.945 176.094 0.297 0.000 1.047 83 V CA 1.886 64.296 62.300 0.183 0.000 1.035 83 V CB -1.028 30.902 31.823 0.179 0.000 0.658 83 V HN 0.558 nan 8.190 nan 0.000 0.452 84 A N -0.233 122.734 122.820 0.245 0.000 1.877 84 A HA -0.153 4.159 4.320 -0.013 0.000 0.216 84 A C 2.353 180.070 177.584 0.221 0.000 1.186 84 A CA 2.273 54.465 52.037 0.258 0.000 0.620 84 A CB -0.583 18.496 19.000 0.132 0.000 0.822 84 A HN 0.350 nan 8.150 nan 0.000 0.443 85 V N 0.449 120.451 119.914 0.147 0.000 2.302 85 V HA -0.143 3.969 4.120 -0.013 0.000 0.243 85 V C 2.081 178.218 176.094 0.071 0.000 1.036 85 V CA 1.876 64.236 62.300 0.100 0.000 1.020 85 V CB -0.889 30.983 31.823 0.081 0.000 0.657 85 V HN 0.505 nan 8.190 nan 0.000 0.453 86 N N -1.267 117.475 118.700 0.071 0.000 2.354 86 N HA -0.081 4.652 4.740 -0.013 0.000 0.179 86 N C 1.494 176.986 175.510 -0.029 0.000 1.021 86 N CA 1.172 54.226 53.050 0.007 0.000 0.887 86 N CB -0.049 38.426 38.487 -0.020 0.000 0.974 86 N HN 0.658 nan 8.380 nan 0.000 0.437 87 Y N -0.704 119.527 120.300 -0.114 0.000 2.453 87 Y HA 0.181 4.723 4.550 -0.013 0.000 0.273 87 Y C 1.533 177.248 175.900 -0.308 0.000 1.130 87 Y CA 0.542 58.472 58.100 -0.284 0.000 1.271 87 Y CB -0.383 37.800 38.460 -0.462 0.000 1.253 87 Y HN -0.212 nan 8.280 nan 0.000 0.512 88 F N 0.251 120.285 119.950 0.141 0.000 2.325 88 F HA 0.078 4.598 4.527 -0.012 0.000 0.299 88 F C 2.462 178.251 175.800 -0.018 0.000 1.090 88 F CA 1.295 59.337 58.000 0.069 0.000 1.392 88 F CB -0.900 38.186 39.000 0.144 0.000 1.053 88 F HN 0.189 nan 8.300 nan 0.000 0.521 89 G N -0.453 108.419 108.800 0.120 0.000 2.471 89 G HA2 -0.104 3.848 3.960 -0.013 0.000 0.219 89 G HA3 -0.104 3.848 3.960 -0.013 0.000 0.219 89 G C 1.669 176.553 174.900 -0.026 0.000 1.125 89 G CA 1.006 46.137 45.100 0.051 0.000 0.775 89 G HN 0.264 nan 8.290 nan 0.000 0.548 90 V N 1.423 121.269 119.914 -0.114 0.000 2.426 90 V HA -0.111 4.001 4.120 -0.013 0.000 0.242 90 V C 3.172 179.154 176.094 -0.187 0.000 1.036 90 V CA 2.061 64.257 62.300 -0.173 0.000 1.044 90 V CB -0.117 31.546 31.823 -0.267 0.000 0.688 90 V HN 0.556 nan 8.190 nan 0.000 0.462 91 S N 1.401 116.928 115.700 -0.289 0.000 2.383 91 S HA -0.117 4.345 4.470 -0.013 0.000 0.227 91 S C 2.058 176.640 174.600 -0.030 0.000 1.026 91 S CA 1.345 59.411 58.200 -0.223 0.000 0.981 91 S CB -0.496 62.483 63.200 -0.369 0.000 0.818 91 S HN 0.530 nan 8.310 nan 0.000 0.472 92 A N 1.854 124.687 122.820 0.021 0.000 1.930 92 A HA 0.194 4.507 4.320 -0.013 0.000 0.217 92 A C 2.311 179.922 177.584 0.045 0.000 1.175 92 A CA 1.066 53.140 52.037 0.062 0.000 0.627 92 A CB -0.599 18.451 19.000 0.084 0.000 0.815 92 A HN 0.483 nan 8.150 nan 0.000 0.443 93 L N -0.543 120.694 121.223 0.024 0.000 2.044 93 L HA -0.087 4.246 4.340 -0.013 0.000 0.205 93 L C 2.584 179.490 176.870 0.060 0.000 1.075 93 L CA 1.353 56.210 54.840 0.027 0.000 0.747 93 L CB -1.292 40.770 42.059 0.004 0.000 0.903 93 L HN 0.399 nan 8.230 nan 0.000 0.435 94 L N -0.262 120.997 121.223 0.060 0.000 1.989 94 L HA -0.283 4.049 4.340 -0.013 0.000 0.211 94 L C 2.335 179.374 176.870 0.283 0.000 1.071 94 L CA 1.525 56.478 54.840 0.187 0.000 0.749 94 L CB -0.632 41.489 42.059 0.104 0.000 0.890 94 L HN 0.263 nan 8.230 nan 0.000 0.431 95 D N -0.100 120.407 120.400 0.178 0.000 2.117 95 D HA -0.137 4.495 4.640 -0.013 0.000 0.197 95 D C 2.109 178.442 176.300 0.054 0.000 0.987 95 D CA 1.498 55.567 54.000 0.115 0.000 0.829 95 D CB -0.458 40.395 40.800 0.088 0.000 0.961 95 D HN 0.379 nan 8.370 nan 0.000 0.460 96 G N -0.042 108.791 108.800 0.055 0.000 2.443 96 G HA2 -0.138 3.814 3.960 -0.013 0.000 0.219 96 G HA3 -0.138 3.814 3.960 -0.013 0.000 0.219 96 G C 1.218 176.132 174.900 0.024 0.000 1.131 96 G CA 0.221 45.340 45.100 0.031 0.000 0.775 96 G HN 0.170 nan 8.290 nan 0.000 0.547 97 L N 0.598 121.850 121.223 0.050 0.000 2.640 97 L HA 0.462 4.794 4.340 -0.013 0.000 0.230 97 L C 2.690 179.582 176.870 0.036 0.000 1.123 97 L CA 0.104 54.972 54.840 0.046 0.000 0.900 97 L CB -0.216 41.883 42.059 0.066 0.000 1.146 97 L HN 0.228 nan 8.230 nan 0.000 0.484 98 A N -0.146 122.668 122.820 -0.010 0.000 1.908 98 A HA -0.247 4.065 4.320 -0.013 0.000 0.218 98 A C 2.292 179.757 177.584 -0.199 0.000 1.181 98 A CA 1.953 53.861 52.037 -0.215 0.000 0.627 98 A CB -0.305 18.387 19.000 -0.513 0.000 0.818 98 A HN 0.477 nan 8.150 nan 0.000 0.445 99 E N -0.220 119.899 120.200 -0.135 0.000 2.051 99 E HA -0.115 4.228 4.350 -0.013 0.000 0.192 99 E C 2.161 178.721 176.600 -0.067 0.000 0.991 99 E CA 1.083 57.419 56.400 -0.106 0.000 0.799 99 E CB -0.289 29.365 29.700 -0.077 0.000 0.748 99 E HN 0.524 nan 8.360 nan 0.000 0.449 100 A N 1.004 123.801 122.820 -0.039 0.000 1.908 100 A HA -0.164 4.148 4.320 -0.013 0.000 0.218 100 A C 2.215 179.792 177.584 -0.012 0.000 1.181 100 A CA 1.237 53.263 52.037 -0.019 0.000 0.627 100 A CB -0.710 18.287 19.000 -0.004 0.000 0.818 100 A HN 0.331 nan 8.150 nan 0.000 0.445 101 L N 0.433 121.656 121.223 0.001 0.000 2.083 101 L HA -0.191 4.141 4.340 -0.013 0.000 0.209 101 L C 2.976 179.842 176.870 -0.006 0.000 1.083 101 L CA 1.582 56.437 54.840 0.025 0.000 0.752 101 L CB -0.430 41.693 42.059 0.107 0.000 0.899 101 L HN 0.625 nan 8.230 nan 0.000 0.433 102 S N -0.356 115.314 115.700 -0.051 0.000 2.442 102 S HA -0.161 4.301 4.470 -0.013 0.000 0.236 102 S C 1.952 176.526 174.600 -0.043 0.000 1.007 102 S CA 0.693 58.854 58.200 -0.065 0.000 0.965 102 S CB -0.305 62.829 63.200 -0.110 0.000 0.773 102 S HN 0.418 nan 8.310 nan 0.000 0.504 103 R N 0.908 121.388 120.500 -0.033 0.000 2.297 103 R HA 0.243 4.576 4.340 -0.013 0.000 0.197 103 R C 1.370 177.661 176.300 -0.015 0.000 0.943 103 R CA 0.359 56.444 56.100 -0.024 0.000 1.038 103 R CB -0.096 30.191 30.300 -0.022 0.000 0.957 103 R HN 0.515 nan 8.270 nan 0.000 0.484 104 G N 0.236 109.029 108.800 -0.011 0.000 2.563 104 G HA2 0.078 4.030 3.960 -0.013 0.000 0.283 104 G HA3 0.078 4.030 3.960 -0.013 0.000 0.283 104 G C -0.444 174.452 174.900 -0.007 0.000 1.309 104 G CA -0.474 44.622 45.100 -0.007 0.000 1.022 104 G HN -0.009 nan 8.290 nan 0.000 0.501 105 Q N 0.097 119.894 119.800 -0.005 0.000 2.331 105 Q HA 0.226 4.558 4.340 -0.013 0.000 0.257 105 Q C -0.342 175.653 176.000 -0.009 0.000 0.957 105 Q CA -0.169 55.632 55.803 -0.004 0.000 0.923 105 Q CB 1.353 30.094 28.738 0.004 0.000 1.212 105 Q HN 0.629 nan 8.270 nan 0.000 0.443 106 Q N 1.035 120.828 119.800 -0.011 0.000 2.431 106 Q HA -0.188 4.145 4.340 -0.013 0.000 0.344 106 Q C -2.163 173.822 176.000 -0.026 0.000 1.384 106 Q CA 0.274 56.067 55.803 -0.018 0.000 0.984 106 Q CB -1.290 27.439 28.738 -0.015 0.000 1.204 106 Q HN 0.412 nan 8.270 nan 0.000 0.392 107 P HA 0.408 nan 4.420 nan 0.000 0.275 107 P C -0.714 176.583 177.300 -0.005 0.000 1.228 107 P CA 0.022 63.118 63.100 -0.007 0.000 0.786 107 P CB 1.530 33.239 31.700 0.015 0.000 0.927 108 A N 1.138 123.952 122.820 -0.011 0.000 2.612 108 A HA 0.779 5.091 4.320 -0.013 0.000 0.293 108 A C -1.551 176.012 177.584 -0.036 0.000 1.075 108 A CA -0.444 51.578 52.037 -0.024 0.000 0.680 108 A CB 1.552 20.509 19.000 -0.072 0.000 1.279 108 A HN 0.625 nan 8.150 nan 0.000 0.411 109 A N 0.039 122.813 122.820 -0.077 0.000 2.498 109 A HA 0.842 5.155 4.320 -0.013 0.000 0.298 109 A C -1.323 176.159 177.584 -0.169 0.000 1.075 109 A CA -0.572 51.389 52.037 -0.127 0.000 0.714 109 A CB 1.645 20.535 19.000 -0.183 0.000 1.299 109 A HN 1.672 nan 8.150 nan 0.000 0.407 110 V N 1.713 121.534 119.914 -0.155 0.000 2.760 110 V HA 0.448 4.561 4.120 -0.013 0.000 0.309 110 V C -0.722 175.275 176.094 -0.161 0.000 1.077 110 V CA -0.224 61.984 62.300 -0.153 0.000 0.910 110 V CB 1.763 33.523 31.823 -0.106 0.000 1.008 110 V HN 0.759 nan 8.190 nan 0.000 0.424 111 I N 3.639 124.098 120.570 -0.184 0.000 2.359 111 I HA 0.387 4.549 4.170 -0.013 0.000 0.294 111 I C -0.232 175.798 176.117 -0.145 0.000 0.987 111 I CA -0.849 60.346 61.300 -0.175 0.000 1.225 111 I CB 1.983 39.853 38.000 -0.218 0.000 1.366 111 I HN 0.288 nan 8.210 nan 0.000 0.466 112 V N 6.586 126.431 119.914 -0.115 0.000 2.372 112 V HA 0.261 4.373 4.120 -0.013 0.000 0.261 112 V C 0.958 176.986 176.094 -0.110 0.000 1.055 112 V CA -0.057 62.186 62.300 -0.095 0.000 0.930 112 V CB 0.178 31.967 31.823 -0.056 0.000 1.031 112 V HN 0.990 nan 8.190 nan 0.000 0.479 113 G N 3.532 112.249 108.800 -0.138 0.000 2.783 113 G HA2 0.548 4.500 3.960 -0.013 0.000 0.182 113 G HA3 0.548 4.500 3.960 -0.013 0.000 0.182 113 G C -0.114 174.720 174.900 -0.110 0.000 1.516 113 G CA 0.078 45.087 45.100 -0.153 0.000 1.079 113 G HN 0.797 nan 8.290 nan 0.000 0.573 114 S N -2.060 113.572 115.700 -0.113 0.000 2.558 114 S HA 0.216 4.678 4.470 -0.013 0.000 0.277 114 S C 0.751 175.342 174.600 -0.016 0.000 1.143 114 S CA -0.039 58.149 58.200 -0.020 0.000 0.865 114 S CB 1.018 64.256 63.200 0.064 0.000 1.102 114 S HN 1.108 nan 8.310 nan 0.000 0.454 115 I N 2.693 123.296 120.570 0.055 0.000 2.700 115 I HA 0.194 4.356 4.170 -0.013 0.000 0.261 115 I C 2.129 178.349 176.117 0.172 0.000 1.219 115 I CA 1.808 63.207 61.300 0.165 0.000 1.463 115 I CB -0.732 37.413 38.000 0.241 0.000 1.092 115 I HN 0.604 nan 8.210 nan 0.000 0.452 116 A N 1.344 124.263 122.820 0.166 0.000 2.076 116 A HA 0.033 4.345 4.320 -0.013 0.000 0.220 116 A C 2.510 180.176 177.584 0.136 0.000 1.160 116 A CA 1.531 53.678 52.037 0.183 0.000 0.653 116 A CB -1.090 18.098 19.000 0.313 0.000 0.801 116 A HN 0.632 nan 8.150 nan 0.000 0.455 117 A N -0.227 122.655 122.820 0.103 0.000 2.076 117 A HA -0.066 4.246 4.320 -0.013 0.000 0.220 117 A C 2.111 179.827 177.584 0.220 0.000 1.160 117 A CA 2.040 54.162 52.037 0.142 0.000 0.653 117 A CB -1.022 18.017 19.000 0.065 0.000 0.801 117 A HN 0.828 nan 8.150 nan 0.000 0.455 118 T N -2.434 112.237 114.554 0.194 0.000 3.163 118 T HA 0.191 4.533 4.350 -0.013 0.000 0.252 118 T C 0.586 175.353 174.700 0.112 0.000 1.056 118 T CA 0.086 62.297 62.100 0.185 0.000 0.947 118 T CB -0.388 68.611 68.868 0.218 0.000 1.016 118 T HN 0.532 nan 8.240 nan 0.000 0.554 119 Q N 2.515 122.373 119.800 0.096 0.000 2.274 119 Q HA 0.174 4.506 4.340 -0.013 0.000 0.280 119 Q C -2.446 173.562 176.000 0.014 0.000 1.047 119 Q CA -1.641 54.199 55.803 0.062 0.000 0.907 119 Q CB 0.317 29.099 28.738 0.074 0.000 1.171 119 Q HN 0.182 nan 8.270 nan 0.000 0.381 120 P HA 0.020 nan 4.420 nan 0.000 0.265 120 P C 0.261 177.537 177.300 -0.039 0.000 1.193 120 P CA 1.166 64.256 63.100 -0.016 0.000 0.765 120 P CB 0.659 32.357 31.700 -0.003 0.000 0.823 121 G N 2.434 111.188 108.800 -0.076 0.000 2.225 121 G HA2 -0.343 3.609 3.960 -0.013 0.000 0.254 121 G HA3 -0.343 3.609 3.960 -0.013 0.000 0.254 121 G C 1.216 176.027 174.900 -0.150 0.000 0.988 121 G CA 0.499 45.543 45.100 -0.094 0.000 0.625 121 G HN 0.670 nan 8.290 nan 0.000 0.527 122 A N 0.745 123.452 122.820 -0.188 0.000 1.902 122 A HA 0.365 4.677 4.320 -0.013 0.000 0.217 122 A C 2.864 180.156 177.584 -0.487 0.000 1.181 122 A CA 2.857 54.744 52.037 -0.250 0.000 0.623 122 A CB -0.947 17.944 19.000 -0.181 0.000 0.818 122 A HN 1.865 nan 8.150 nan 0.000 0.443 123 A N -0.487 121.865 122.820 -0.780 0.000 2.032 123 A HA -0.152 4.160 4.320 -0.013 0.000 0.221 123 A C 1.731 179.102 177.584 -0.356 0.000 1.165 123 A CA 2.012 53.481 52.037 -0.946 0.000 0.645 123 A CB -0.350 18.243 19.000 -0.679 0.000 0.807 123 A HN 0.513 nan 8.150 nan 0.000 0.453 124 E N -0.980 119.081 120.200 -0.232 0.000 2.474 124 E HA 0.205 4.547 4.350 -0.013 0.000 0.195 124 E C -0.499 176.046 176.600 -0.092 0.000 1.039 124 E CA -0.321 56.006 56.400 -0.122 0.000 0.881 124 E CB 0.086 29.732 29.700 -0.091 0.000 0.970 124 E HN 0.322 nan 8.360 nan 0.000 0.486 125 L N 1.754 122.913 121.223 -0.107 0.000 2.477 125 L HA 0.081 4.414 4.340 -0.013 0.000 0.272 125 L C -1.444 175.396 176.870 -0.050 0.000 1.157 125 L CA -1.494 53.303 54.840 -0.070 0.000 0.889 125 L CB 0.384 42.400 42.059 -0.071 0.000 1.158 125 L HN -0.039 nan 8.230 nan 0.000 0.473 126 P HA -0.213 nan 4.420 nan 0.000 0.216 126 P C 1.935 179.219 177.300 -0.026 0.000 1.154 126 P CA 1.463 64.546 63.100 -0.027 0.000 0.865 126 P CB 0.097 31.784 31.700 -0.022 0.000 0.789 127 M N -1.225 118.357 119.600 -0.029 0.000 2.103 127 M HA -0.223 4.249 4.480 -0.013 0.000 0.255 127 M C 1.895 178.162 176.300 -0.055 0.000 1.074 127 M CA 1.865 57.146 55.300 -0.031 0.000 1.090 127 M CB -1.044 31.538 32.600 -0.030 0.000 1.325 127 M HN -0.157 nan 8.290 nan 0.000 0.403 128 V N 0.002 119.886 119.914 -0.049 0.000 2.343 128 V HA -0.256 3.856 4.120 -0.013 0.000 0.247 128 V C 2.078 178.137 176.094 -0.059 0.000 1.051 128 V CA 1.904 64.176 62.300 -0.046 0.000 1.036 128 V CB -0.712 31.134 31.823 0.039 0.000 0.654 128 V HN 0.490 nan 8.190 nan 0.000 0.451 129 E N 0.253 120.436 120.200 -0.029 0.000 2.077 129 E HA -0.208 4.134 4.350 -0.013 0.000 0.193 129 E C 2.354 178.937 176.600 -0.029 0.000 0.989 129 E CA 1.334 57.723 56.400 -0.019 0.000 0.800 129 E CB -0.308 29.389 29.700 -0.006 0.000 0.746 129 E HN 0.603 nan 8.360 nan 0.000 0.452 130 A N 1.226 124.030 122.820 -0.028 0.000 1.902 130 A HA -0.196 4.116 4.320 -0.013 0.000 0.217 130 A C 2.180 179.764 177.584 -0.001 0.000 1.181 130 A CA 1.387 53.424 52.037 0.001 0.000 0.623 130 A CB -0.460 18.548 19.000 0.014 0.000 0.818 130 A HN 0.135 nan 8.150 nan 0.000 0.443 131 M N -0.789 118.720 119.600 -0.152 0.000 2.086 131 M HA -0.119 4.353 4.480 -0.013 0.000 0.261 131 M C 2.096 178.105 176.300 -0.484 0.000 1.067 131 M CA 1.506 56.486 55.300 -0.534 0.000 1.116 131 M CB -0.458 31.473 32.600 -1.116 0.000 1.348 131 M HN 0.372 nan 8.290 nan 0.000 0.407 132 L N -0.516 120.539 121.223 -0.280 0.000 2.201 132 L HA -0.110 4.223 4.340 -0.013 0.000 0.212 132 L C 2.537 179.422 176.870 0.025 0.000 1.105 132 L CA 0.655 55.450 54.840 -0.076 0.000 0.775 132 L CB -0.620 41.416 42.059 -0.039 0.000 0.913 132 L HN 0.283 nan 8.230 nan 0.000 0.440 133 A N -0.483 122.352 122.820 0.026 0.000 2.167 133 A HA 0.179 4.491 4.320 -0.013 0.000 0.214 133 A C 1.829 179.488 177.584 0.124 0.000 1.151 133 A CA 0.852 52.928 52.037 0.064 0.000 0.735 133 A CB -0.481 18.546 19.000 0.046 0.000 0.802 133 A HN 0.509 nan 8.150 nan 0.000 0.467 134 G N -0.564 108.362 108.800 0.209 0.000 2.148 134 G HA2 -0.249 3.704 3.960 -0.013 0.000 0.254 134 G HA3 -0.249 3.704 3.960 -0.013 0.000 0.254 134 G C -0.010 175.079 174.900 0.314 0.000 0.981 134 G CA 0.388 45.719 45.100 0.385 0.000 0.670 134 G HN 0.551 nan 8.290 nan 0.000 0.528 135 D N 0.569 121.095 120.400 0.209 0.000 2.522 135 D HA 0.323 4.955 4.640 -0.013 0.000 0.218 135 D C 1.324 177.600 176.300 -0.041 0.000 1.149 135 D CA -0.145 53.887 54.000 0.053 0.000 0.981 135 D CB 0.291 41.115 40.800 0.039 0.000 1.041 135 D HN 0.521 nan 8.370 nan 0.000 0.518 136 E N 2.536 122.511 120.200 -0.375 0.000 2.051 136 E HA -0.231 4.112 4.350 -0.013 0.000 0.192 136 E C 1.711 178.138 176.600 -0.289 0.000 0.991 136 E CA 1.240 57.184 56.400 -0.760 0.000 0.799 136 E CB 0.195 29.146 29.700 -1.249 0.000 0.748 136 E HN 0.479 nan 8.360 nan 0.000 0.449 137 A N 1.803 124.506 122.820 -0.195 0.000 1.883 137 A HA -0.233 4.079 4.320 -0.013 0.000 0.217 137 A C 2.279 179.828 177.584 -0.058 0.000 1.186 137 A CA 1.713 53.687 52.037 -0.105 0.000 0.624 137 A CB -0.693 18.260 19.000 -0.079 0.000 0.822 137 A HN 0.200 nan 8.150 nan 0.000 0.444 138 R N -0.173 120.302 120.500 -0.043 0.000 2.092 138 R HA -0.078 4.255 4.340 -0.013 0.000 0.231 138 R C 2.265 178.565 176.300 -0.000 0.000 1.119 138 R CA 1.561 57.652 56.100 -0.016 0.000 0.970 138 R CB -0.578 29.718 30.300 -0.007 0.000 0.864 138 R HN 0.444 nan 8.270 nan 0.000 0.440 139 A N 1.157 123.989 122.820 0.020 0.000 1.902 139 A HA -0.105 4.207 4.320 -0.013 0.000 0.217 139 A C 2.290 179.902 177.584 0.046 0.000 1.181 139 A CA 1.216 53.287 52.037 0.056 0.000 0.623 139 A CB -0.431 18.671 19.000 0.171 0.000 0.818 139 A HN 0.327 nan 8.150 nan 0.000 0.443 140 I N -0.653 119.934 120.570 0.029 0.000 2.179 140 I HA -0.257 3.905 4.170 -0.013 0.000 0.242 140 I C 2.587 178.709 176.117 0.008 0.000 1.088 140 I CA 1.774 63.087 61.300 0.022 0.000 1.357 140 I CB -0.327 37.672 38.000 -0.002 0.000 1.051 140 I HN 0.545 nan 8.210 nan 0.000 0.409 141 E N 1.410 121.608 120.200 -0.003 0.000 2.058 141 E HA -0.241 4.101 4.350 -0.013 0.000 0.194 141 E C 2.376 178.974 176.600 -0.003 0.000 0.997 141 E CA 1.373 57.770 56.400 -0.005 0.000 0.801 141 E CB -0.062 29.633 29.700 -0.009 0.000 0.746 141 E HN 0.435 nan 8.360 nan 0.000 0.450 142 L N 0.372 121.594 121.223 -0.002 0.000 2.046 142 L HA -0.180 4.152 4.340 -0.013 0.000 0.208 142 L C 2.697 179.563 176.870 -0.006 0.000 1.077 142 L CA 1.165 56.003 54.840 -0.005 0.000 0.747 142 L CB -0.452 41.603 42.059 -0.006 0.000 0.896 142 L HN 0.231 nan 8.230 nan 0.000 0.432 143 A N -0.328 122.493 122.820 0.001 0.000 1.902 143 A HA -0.221 4.092 4.320 -0.013 0.000 0.217 143 A C 2.177 179.758 177.584 -0.004 0.000 1.181 143 A CA 1.661 53.698 52.037 -0.001 0.000 0.623 143 A CB -0.405 18.606 19.000 0.018 0.000 0.818 143 A HN 0.436 nan 8.150 nan 0.000 0.443 144 E N -0.389 119.812 120.200 0.001 0.000 2.106 144 E HA -0.229 4.113 4.350 -0.013 0.000 0.192 144 E C 2.292 178.890 176.600 -0.005 0.000 0.984 144 E CA 1.360 57.760 56.400 0.001 0.000 0.806 144 E CB -0.134 29.569 29.700 0.004 0.000 0.750 144 E HN 0.946 nan 8.360 nan 0.000 0.458 145 Q N 0.358 120.154 119.800 -0.006 0.000 2.172 145 Q HA -0.181 4.151 4.340 -0.013 0.000 0.200 145 Q C 2.019 178.011 176.000 -0.013 0.000 0.964 145 Q CA 1.062 56.860 55.803 -0.008 0.000 0.855 145 Q CB -0.122 28.611 28.738 -0.007 0.000 0.918 145 Q HN 0.034 nan 8.270 nan 0.000 0.444 146 Q N 1.406 121.195 119.800 -0.019 0.000 2.084 146 Q HA -0.054 4.279 4.340 -0.013 0.000 0.202 146 Q C 1.257 177.236 176.000 -0.036 0.000 0.978 146 Q CA 2.253 58.038 55.803 -0.030 0.000 0.844 146 Q CB -0.609 28.105 28.738 -0.040 0.000 0.898 146 Q HN 0.656 nan 8.270 nan 0.000 0.426 147 G N -0.344 108.436 108.800 -0.033 0.000 2.153 147 G HA2 -0.304 3.648 3.960 -0.013 0.000 0.252 147 G HA3 -0.304 3.648 3.960 -0.013 0.000 0.252 147 G C -0.498 174.375 174.900 -0.044 0.000 0.994 147 G CA 0.489 45.574 45.100 -0.025 0.000 0.698 147 G HN 0.440 nan 8.290 nan 0.000 0.521 148 Q N -0.274 119.459 119.800 -0.112 0.000 2.347 148 Q HA 0.464 4.796 4.340 -0.013 0.000 0.265 148 Q C 1.174 177.003 176.000 -0.286 0.000 1.024 148 Q CA -0.125 55.526 55.803 -0.254 0.000 0.731 148 Q CB 1.405 29.863 28.738 -0.467 0.000 1.245 148 Q HN 0.185 nan 8.270 nan 0.000 0.472 149 T N 1.040 115.537 114.554 -0.094 0.000 2.699 149 T HA -0.207 4.135 4.350 -0.013 0.000 0.268 149 T C 1.546 176.271 174.700 0.042 0.000 1.036 149 T CA 1.968 64.075 62.100 0.013 0.000 1.147 149 T CB -0.232 68.685 68.868 0.083 0.000 0.862 149 T HN 0.649 nan 8.240 nan 0.000 0.446 150 H N 0.323 119.432 119.070 0.064 0.000 2.421 150 H HA 0.060 4.608 4.556 -0.013 0.000 0.298 150 H C 2.186 177.586 175.328 0.122 0.000 1.087 150 H CA 0.739 56.837 56.048 0.084 0.000 1.330 150 H CB -0.768 29.014 29.762 0.034 0.000 1.388 150 H HN 0.233 nan 8.280 nan 0.000 0.526 151 L N 1.585 122.640 121.223 -0.280 0.000 2.056 151 L HA 0.046 4.379 4.340 -0.013 0.000 0.207 151 L C 2.948 179.808 176.870 -0.017 0.000 1.078 151 L CA 1.658 56.427 54.840 -0.118 0.000 0.749 151 L CB -1.231 40.710 42.059 -0.197 0.000 0.901 151 L HN 0.401 nan 8.230 nan 0.000 0.433 152 A N -1.862 120.950 122.820 -0.014 0.000 1.933 152 A HA -0.288 4.025 4.320 -0.013 0.000 0.218 152 A C 2.294 179.928 177.584 0.084 0.000 1.175 152 A CA 1.596 53.653 52.037 0.033 0.000 0.628 152 A CB -0.939 18.084 19.000 0.038 0.000 0.814 152 A HN 0.490 nan 8.150 nan 0.000 0.444 153 Y N 0.553 120.867 120.300 0.024 0.000 2.114 153 Y HA -0.115 4.427 4.550 -0.014 0.000 0.284 153 Y C 2.714 178.647 175.900 0.054 0.000 1.143 153 Y CA 1.558 59.686 58.100 0.048 0.000 1.135 153 Y CB -0.566 37.932 38.460 0.063 0.000 0.980 153 Y HN 0.307 nan 8.280 nan 0.000 0.499 154 A N 0.056 122.977 122.820 0.169 0.000 1.908 154 A HA -0.141 4.171 4.320 -0.013 0.000 0.218 154 A C 2.469 180.070 177.584 0.028 0.000 1.181 154 A CA 1.886 53.976 52.037 0.088 0.000 0.627 154 A CB -1.756 17.321 19.000 0.129 0.000 0.818 154 A HN 0.617 nan 8.150 nan 0.000 0.445 155 G N -0.096 108.716 108.800 0.021 0.000 2.418 155 G HA2 -0.208 3.745 3.960 -0.013 0.000 0.217 155 G HA3 -0.208 3.745 3.960 -0.013 0.000 0.217 155 G C 1.999 176.916 174.900 0.029 0.000 1.158 155 G CA 1.887 47.001 45.100 0.023 0.000 0.771 155 G HN 0.869 nan 8.290 nan 0.000 0.545 156 S N 0.492 116.177 115.700 -0.026 0.000 2.383 156 S HA -0.015 4.447 4.470 -0.013 0.000 0.227 156 S C 2.170 176.744 174.600 -0.044 0.000 1.026 156 S CA 1.296 59.481 58.200 -0.026 0.000 0.981 156 S CB -0.129 63.056 63.200 -0.025 0.000 0.818 156 S HN 0.181 nan 8.310 nan 0.000 0.472 157 K N 0.629 120.936 120.400 -0.156 0.000 2.057 157 K HA 0.015 4.328 4.320 -0.013 0.000 0.206 157 K C 1.903 178.469 176.600 -0.056 0.000 1.050 157 K CA 1.311 57.495 56.287 -0.172 0.000 0.935 157 K CB -0.792 31.538 32.500 -0.284 0.000 0.715 157 K HN 0.640 nan 8.250 nan 0.000 0.439 158 Y N 1.661 121.909 120.300 -0.087 0.000 2.097 158 Y HA -0.286 4.256 4.550 -0.014 0.000 0.282 158 Y C 2.227 178.106 175.900 -0.036 0.000 1.152 158 Y CA 2.085 60.155 58.100 -0.050 0.000 1.136 158 Y CB -0.374 38.065 38.460 -0.036 0.000 0.975 158 Y HN 0.071 nan 8.280 nan 0.000 0.498 159 A N -0.491 122.334 122.820 0.009 0.000 1.883 159 A HA -0.211 4.101 4.320 -0.013 0.000 0.217 159 A C 2.402 180.020 177.584 0.057 0.000 1.186 159 A CA 1.986 53.999 52.037 -0.040 0.000 0.624 159 A CB -1.522 17.410 19.000 -0.114 0.000 0.822 159 A HN 0.442 nan 8.150 nan 0.000 0.444 160 V N -0.214 119.749 119.914 0.082 0.000 2.515 160 V HA -0.173 3.940 4.120 -0.013 0.000 0.250 160 V C 2.583 178.567 176.094 -0.184 0.000 1.058 160 V CA 2.696 64.944 62.300 -0.086 0.000 1.064 160 V CB -0.751 30.961 31.823 -0.186 0.000 0.675 160 V HN 0.671 nan 8.190 nan 0.000 0.461 161 T N -1.255 113.175 114.554 -0.208 0.000 2.777 161 T HA -0.208 4.134 4.350 -0.013 0.000 0.266 161 T C 1.917 176.461 174.700 -0.260 0.000 1.040 161 T CA 1.798 63.754 62.100 -0.240 0.000 1.141 161 T CB -0.558 68.170 68.868 -0.233 0.000 0.868 161 T HN 0.604 nan 8.240 nan 0.000 0.444 162 C N 1.116 120.213 119.300 -0.340 0.000 2.413 162 C HA 0.000 4.453 4.460 -0.013 0.000 0.276 162 C C 2.646 177.536 174.990 -0.168 0.000 1.248 162 C CA 0.269 59.112 59.018 -0.290 0.000 1.742 162 C CB -1.396 26.120 27.740 -0.372 0.000 2.017 162 C HN 0.496 nan 8.230 nan 0.000 0.481 163 L N 2.023 123.172 121.223 -0.124 0.000 2.012 163 L HA -0.100 4.233 4.340 -0.013 0.000 0.210 163 L C 2.599 179.378 176.870 -0.151 0.000 1.073 163 L CA 2.450 57.236 54.840 -0.089 0.000 0.748 163 L CB -0.954 41.042 42.059 -0.106 0.000 0.891 163 L HN 0.279 nan 8.230 nan 0.000 0.431 164 A N -0.300 122.389 122.820 -0.218 0.000 1.883 164 A HA -0.263 4.049 4.320 -0.013 0.000 0.217 164 A C 2.433 179.872 177.584 -0.242 0.000 1.186 164 A CA 2.185 54.054 52.037 -0.279 0.000 0.624 164 A CB -0.604 18.221 19.000 -0.292 0.000 0.822 164 A HN 0.547 nan 8.150 nan 0.000 0.444 165 R N -0.677 119.704 120.500 -0.199 0.000 2.090 165 R HA -0.107 4.225 4.340 -0.013 0.000 0.228 165 R C 2.428 178.655 176.300 -0.121 0.000 1.110 165 R CA 1.491 57.486 56.100 -0.175 0.000 0.973 165 R CB -0.301 29.911 30.300 -0.148 0.000 0.869 165 R HN 0.752 nan 8.270 nan 0.000 0.440 166 R N 0.648 121.095 120.500 -0.089 0.000 2.148 166 R HA -0.043 4.289 4.340 -0.013 0.000 0.227 166 R C 0.691 176.993 176.300 0.004 0.000 1.103 166 R CA 1.831 57.909 56.100 -0.038 0.000 0.983 166 R CB -0.341 29.945 30.300 -0.022 0.000 0.874 166 R HN 0.227 nan 8.270 nan 0.000 0.451 167 N N 0.383 119.092 118.700 0.016 0.000 2.276 167 N HA 0.018 4.750 4.740 -0.013 0.000 0.212 167 N C 0.964 176.599 175.510 0.209 0.000 1.127 167 N CA -0.068 53.073 53.050 0.152 0.000 0.834 167 N CB 0.948 39.610 38.487 0.292 0.000 1.014 167 N HN 0.006 nan 8.380 nan 0.000 0.491 168 V N 0.242 120.174 119.914 0.031 0.000 2.392 168 V HA -0.227 3.885 4.120 -0.013 0.000 0.249 168 V C 1.877 178.097 176.094 0.210 0.000 1.059 168 V CA 1.693 63.979 62.300 -0.024 0.000 1.051 168 V CB -0.064 31.621 31.823 -0.230 0.000 0.658 168 V HN 0.137 nan 8.190 nan 0.000 0.455 169 V N 0.200 120.195 119.914 0.135 0.000 2.307 169 V HA -0.207 3.905 4.120 -0.013 0.000 0.245 169 V C 2.335 178.506 176.094 0.128 0.000 1.045 169 V CA 2.359 64.734 62.300 0.124 0.000 1.024 169 V CB -0.824 31.039 31.823 0.066 0.000 0.651 169 V HN 0.614 nan 8.190 nan 0.000 0.449 170 D N -0.861 119.616 120.400 0.128 0.000 2.116 170 D HA -0.236 4.397 4.640 -0.013 0.000 0.193 170 D C 1.969 178.249 176.300 -0.033 0.000 0.998 170 D CA 1.861 55.881 54.000 0.032 0.000 0.836 170 D CB -0.150 40.660 40.800 0.017 0.000 0.951 170 D HN 0.575 nan 8.370 nan 0.000 0.449 171 W N 1.529 122.861 121.300 0.053 0.000 2.381 171 W HA 0.004 4.657 4.660 -0.012 0.000 0.301 171 W C 2.787 179.296 176.519 -0.017 0.000 1.205 171 W CA 0.876 58.250 57.345 0.048 0.000 1.285 171 W CB -0.730 28.804 29.460 0.123 0.000 1.133 171 W HN -0.062 nan 8.180 nan 0.000 0.521 172 A N 0.581 123.532 122.820 0.218 0.000 1.908 172 A HA -0.129 4.183 4.320 -0.013 0.000 0.218 172 A C 2.300 179.876 177.584 -0.013 0.000 1.181 172 A CA 2.159 54.201 52.037 0.009 0.000 0.627 172 A CB -1.531 17.523 19.000 0.089 0.000 0.818 172 A HN 0.323 nan 8.150 nan 0.000 0.445 173 G N -1.024 107.775 108.800 -0.001 0.000 2.448 173 G HA2 -0.197 3.755 3.960 -0.013 0.000 0.219 173 G HA3 -0.197 3.755 3.960 -0.013 0.000 0.219 173 G C 1.644 176.501 174.900 -0.071 0.000 1.127 173 G CA 0.747 45.826 45.100 -0.035 0.000 0.766 173 G HN 0.565 nan 8.290 nan 0.000 0.552 174 R N -0.229 120.206 120.500 -0.109 0.000 2.310 174 R HA 0.202 4.535 4.340 -0.013 0.000 0.202 174 R C 1.667 177.914 176.300 -0.088 0.000 0.933 174 R CA 0.438 56.455 56.100 -0.138 0.000 1.054 174 R CB 0.175 30.316 30.300 -0.266 0.000 0.985 174 R HN 0.350 nan 8.270 nan 0.000 0.489 175 G N 1.058 109.819 108.800 -0.065 0.000 2.160 175 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.251 175 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.251 175 G C -0.104 174.770 174.900 -0.044 0.000 1.008 175 G CA 0.152 45.218 45.100 -0.057 0.000 0.724 175 G HN 0.153 nan 8.290 nan 0.000 0.514 176 V N 0.588 120.498 119.914 -0.007 0.000 2.487 176 V HA 0.530 4.642 4.120 -0.013 0.000 0.298 176 V C 0.767 176.890 176.094 0.049 0.000 1.028 176 V CA -1.072 61.282 62.300 0.090 0.000 0.860 176 V CB 1.613 33.611 31.823 0.291 0.000 0.991 176 V HN 0.397 nan 8.190 nan 0.000 0.427 177 R N 3.188 123.658 120.500 -0.050 0.000 2.490 177 R HA 0.628 4.960 4.340 -0.013 0.000 0.278 177 R C -1.018 175.322 176.300 0.066 0.000 1.069 177 R CA -0.630 55.420 56.100 -0.083 0.000 1.080 177 R CB 1.058 31.308 30.300 -0.083 0.000 1.030 177 R HN 0.458 nan 8.270 nan 0.000 0.491 178 L N 2.560 123.896 121.223 0.189 0.000 2.439 178 L HA 0.445 4.777 4.340 -0.013 0.000 0.270 178 L C -1.388 175.383 176.870 -0.164 0.000 0.972 178 L CA -0.282 54.458 54.840 -0.167 0.000 0.836 178 L CB 1.671 43.410 42.059 -0.533 0.000 1.255 178 L HN 0.595 nan 8.230 nan 0.000 0.404 179 N N 2.987 121.579 118.700 -0.179 0.000 2.509 179 N HA 0.701 5.434 4.740 -0.013 0.000 0.280 179 N C -1.554 173.850 175.510 -0.176 0.000 1.306 179 N CA -0.440 52.515 53.050 -0.159 0.000 0.782 179 N CB 2.678 41.105 38.487 -0.101 0.000 1.493 179 N HN 0.325 nan 8.380 nan 0.000 0.498 180 V N 0.943 120.761 119.914 -0.161 0.000 2.628 180 V HA 0.483 4.595 4.120 -0.013 0.000 0.306 180 V C -0.166 175.838 176.094 -0.150 0.000 1.045 180 V CA -0.767 61.430 62.300 -0.172 0.000 0.905 180 V CB 2.127 33.830 31.823 -0.200 0.000 0.997 180 V HN 0.320 nan 8.190 nan 0.000 0.436 181 V N 3.006 122.833 119.914 -0.145 0.000 2.459 181 V HA 0.737 4.849 4.120 -0.013 0.000 0.295 181 V C 0.296 176.274 176.094 -0.194 0.000 1.029 181 V CA -0.417 61.804 62.300 -0.132 0.000 0.874 181 V CB 1.730 33.512 31.823 -0.069 0.000 0.985 181 V HN 1.007 nan 8.190 nan 0.000 0.438 182 A N 7.724 130.366 122.820 -0.297 0.000 2.511 182 A HA 0.790 5.102 4.320 -0.013 0.000 0.340 182 A C -2.680 174.787 177.584 -0.195 0.000 1.396 182 A CA -1.605 50.208 52.037 -0.373 0.000 0.887 182 A CB 0.405 18.864 19.000 -0.902 0.000 1.145 182 A HN 0.585 nan 8.150 nan 0.000 0.497 183 P HA 0.347 nan 4.420 nan 0.000 0.274 183 P C 0.680 178.007 177.300 0.046 0.000 1.231 183 P CA 0.176 63.276 63.100 0.001 0.000 0.790 183 P CB 1.116 32.823 31.700 0.010 0.000 0.951 209 A N 4.957 127.787 122.820 0.016 0.000 2.448 209 A HA 0.575 4.888 4.320 -0.013 0.000 0.239 209 A C -1.294 176.296 177.584 0.010 0.000 1.080 209 A CA -0.412 51.635 52.037 0.016 0.000 0.779 209 A CB -0.147 18.867 19.000 0.023 0.000 1.026 209 A HN 0.734 nan 8.150 nan 0.000 0.499 210 P HA -0.177 nan 4.420 nan 0.000 0.217 210 P C 1.127 178.428 177.300 0.002 0.000 1.151 210 P CA 1.165 64.266 63.100 0.001 0.000 0.849 210 P CB -0.042 31.656 31.700 -0.003 0.000 0.787 211 L N -2.617 118.608 121.223 0.004 0.000 2.549 211 L HA 0.011 4.343 4.340 -0.013 0.000 0.229 211 L C 1.581 178.453 176.870 0.004 0.000 1.158 211 L CA 1.022 55.864 54.840 0.003 0.000 0.842 211 L CB -1.193 40.869 42.059 0.005 0.000 0.952 211 L HN 0.194 nan 8.230 nan 0.000 0.452 212 G N 1.134 109.937 108.800 0.005 0.000 2.143 212 G HA2 -0.280 3.673 3.960 -0.013 0.000 0.249 212 G HA3 -0.280 3.673 3.960 -0.013 0.000 0.249 212 G C 0.278 175.181 174.900 0.005 0.000 0.981 212 G CA 0.508 45.611 45.100 0.004 0.000 0.665 212 G HN 0.571 nan 8.290 nan 0.000 0.528 213 R N -1.674 118.831 120.500 0.007 0.000 2.756 213 R HA 0.700 5.032 4.340 -0.013 0.000 0.273 213 R C 0.294 176.601 176.300 0.012 0.000 1.030 213 R CA -0.535 55.570 56.100 0.008 0.000 0.887 213 R CB 0.146 30.450 30.300 0.006 0.000 1.274 213 R HN 0.864 nan 8.270 nan 0.000 0.461 214 G N 0.080 108.887 108.800 0.012 0.000 2.511 214 G HA2 0.450 4.402 3.960 -0.013 0.000 0.316 214 G HA3 0.450 4.402 3.960 -0.013 0.000 0.316 214 G C -0.507 174.402 174.900 0.016 0.000 1.210 214 G CA -0.644 44.465 45.100 0.016 0.000 0.969 214 G HN 0.687 nan 8.290 nan 0.000 0.492 215 S N -0.312 115.400 115.700 0.019 0.000 2.632 215 S HA 0.458 4.920 4.470 -0.013 0.000 0.271 215 S C -0.318 174.291 174.600 0.014 0.000 1.260 215 S CA -0.701 57.510 58.200 0.018 0.000 1.010 215 S CB 1.773 64.986 63.200 0.022 0.000 0.965 215 S HN 0.502 nan 8.310 nan 0.000 0.534 216 E N 1.297 121.504 120.200 0.013 0.000 2.313 216 E HA 0.258 4.600 4.350 -0.013 0.000 0.272 216 E C -1.724 174.884 176.600 0.013 0.000 1.038 216 E CA -2.351 54.056 56.400 0.011 0.000 0.863 216 E CB 0.783 30.489 29.700 0.010 0.000 1.060 216 E HN 0.381 nan 8.360 nan 0.000 0.402 217 P HA -0.173 nan 4.420 nan 0.000 0.217 217 P C 1.296 178.605 177.300 0.015 0.000 1.148 217 P CA 1.357 64.465 63.100 0.014 0.000 0.828 217 P CB 0.209 31.916 31.700 0.013 0.000 0.783 218 R N 0.413 120.922 120.500 0.015 0.000 2.120 218 R HA -0.158 4.175 4.340 -0.013 0.000 0.234 218 R C 1.948 178.259 176.300 0.019 0.000 1.123 218 R CA 1.494 57.604 56.100 0.017 0.000 0.975 218 R CB -0.325 29.984 30.300 0.015 0.000 0.866 218 R HN 0.222 nan 8.270 nan 0.000 0.446 219 E N -0.330 119.880 120.200 0.016 0.000 2.072 219 E HA -0.151 4.191 4.350 -0.013 0.000 0.191 219 E C 1.974 178.586 176.600 0.020 0.000 0.985 219 E CA 1.491 57.900 56.400 0.016 0.000 0.801 219 E CB 0.086 29.793 29.700 0.013 0.000 0.750 219 E HN 0.165 nan 8.360 nan 0.000 0.452 220 V N 1.481 121.406 119.914 0.019 0.000 2.343 220 V HA -0.263 3.850 4.120 -0.013 0.000 0.247 220 V C 2.371 178.479 176.094 0.022 0.000 1.051 220 V CA 1.783 64.094 62.300 0.018 0.000 1.036 220 V CB -0.769 31.062 31.823 0.013 0.000 0.654 220 V HN 0.309 nan 8.190 nan 0.000 0.451 221 A N -0.321 122.513 122.820 0.022 0.000 1.940 221 A HA -0.276 4.036 4.320 -0.013 0.000 0.219 221 A C 2.178 179.787 177.584 0.042 0.000 1.176 221 A CA 2.063 54.116 52.037 0.026 0.000 0.631 221 A CB -0.479 18.536 19.000 0.025 0.000 0.814 221 A HN 0.638 nan 8.150 nan 0.000 0.446 222 E N -0.448 119.779 120.200 0.044 0.000 2.106 222 E HA -0.053 4.290 4.350 -0.013 0.000 0.192 222 E C 2.310 178.967 176.600 0.096 0.000 0.984 222 E CA 0.848 57.284 56.400 0.061 0.000 0.806 222 E CB -0.258 29.465 29.700 0.039 0.000 0.750 222 E HN 0.633 nan 8.360 nan 0.000 0.458 223 A N 1.045 123.913 122.820 0.080 0.000 1.902 223 A HA -0.172 4.140 4.320 -0.013 0.000 0.217 223 A C 2.147 179.819 177.584 0.147 0.000 1.181 223 A CA 1.057 53.169 52.037 0.125 0.000 0.623 223 A CB -0.558 18.488 19.000 0.077 0.000 0.818 223 A HN 0.143 nan 8.150 nan 0.000 0.443 224 I N -0.212 120.403 120.570 0.074 0.000 2.179 224 I HA -0.279 3.883 4.170 -0.013 0.000 0.242 224 I C 2.959 179.096 176.117 0.034 0.000 1.088 224 I CA 1.117 62.437 61.300 0.033 0.000 1.357 224 I CB -0.369 37.632 38.000 0.003 0.000 1.051 224 I HN 0.346 nan 8.210 nan 0.000 0.409 225 A N 0.664 123.522 122.820 0.063 0.000 1.933 225 A HA -0.248 4.064 4.320 -0.013 0.000 0.218 225 A C 2.282 179.916 177.584 0.084 0.000 1.175 225 A CA 1.393 53.466 52.037 0.059 0.000 0.628 225 A CB -1.015 18.038 19.000 0.088 0.000 0.814 225 A HN 0.495 nan 8.150 nan 0.000 0.444 226 F N 0.589 120.542 119.950 0.006 0.000 2.069 226 F HA -0.183 4.339 4.527 -0.009 0.000 0.298 226 F C 1.865 177.667 175.800 0.004 0.000 1.113 226 F CA 1.948 59.955 58.000 0.011 0.000 1.214 226 F CB -0.184 38.824 39.000 0.012 0.000 0.978 226 F HN 0.139 nan 8.300 nan 0.000 0.474 227 L N -0.243 120.848 121.223 -0.220 0.000 2.201 227 L HA -0.199 4.133 4.340 -0.013 0.000 0.212 227 L C 2.222 178.943 176.870 -0.248 0.000 1.105 227 L CA 0.219 54.865 54.840 -0.324 0.000 0.775 227 L CB -0.572 41.423 42.059 -0.107 0.000 0.913 227 L HN 0.264 nan 8.230 nan 0.000 0.440 228 L N -0.408 120.717 121.223 -0.164 0.000 2.156 228 L HA 0.076 4.408 4.340 -0.013 0.000 0.208 228 L C 1.535 178.315 176.870 -0.150 0.000 1.095 228 L CA 0.921 55.677 54.840 -0.140 0.000 0.770 228 L CB -1.361 40.626 42.059 -0.119 0.000 0.914 228 L HN 0.101 nan 8.230 nan 0.000 0.439 229 G N -1.224 107.480 108.800 -0.160 0.000 2.557 229 G HA2 0.360 4.312 3.960 -0.013 0.000 0.292 229 G HA3 0.360 4.312 3.960 -0.013 0.000 0.292 229 G C -1.761 173.067 174.900 -0.118 0.000 1.237 229 G CA -0.476 44.560 45.100 -0.106 0.000 0.978 229 G HN 0.090 nan 8.290 nan 0.000 0.498 230 P HA -0.045 nan 4.420 nan 0.000 0.233 230 P C 1.154 178.437 177.300 -0.028 0.000 1.167 230 P CA 0.821 63.902 63.100 -0.031 0.000 0.770 230 P CB 0.336 32.040 31.700 0.007 0.000 0.837 231 Q N -0.240 119.543 119.800 -0.028 0.000 2.364 231 Q HA 0.033 4.366 4.340 -0.013 0.000 0.207 231 Q C 1.437 177.390 176.000 -0.078 0.000 0.970 231 Q CA 1.060 56.884 55.803 0.036 0.000 0.888 231 Q CB -0.251 28.619 28.738 0.221 0.000 0.951 231 Q HN 0.208 nan 8.270 nan 0.000 0.469 232 A N 0.278 122.914 122.820 -0.307 0.000 2.630 232 A HA 0.134 4.446 4.320 -0.013 0.000 0.290 232 A C 1.535 179.042 177.584 -0.128 0.000 1.267 232 A CA -0.112 51.697 52.037 -0.380 0.000 0.950 232 A CB 0.027 18.566 19.000 -0.769 0.000 1.144 232 A HN 0.273 nan 8.150 nan 0.000 0.527 233 S N -1.260 114.425 115.700 -0.026 0.000 2.469 233 S HA -0.079 4.383 4.470 -0.013 0.000 0.238 233 S C 0.994 175.678 174.600 0.139 0.000 0.998 233 S CA 1.099 59.318 58.200 0.032 0.000 0.957 233 S CB -0.521 62.709 63.200 0.050 0.000 0.764 233 S HN 0.538 nan 8.310 nan 0.000 0.514 234 F N 1.205 121.143 119.950 -0.019 0.000 2.668 234 F HA 0.527 5.045 4.527 -0.015 0.000 0.301 234 F C -0.174 175.647 175.800 0.035 0.000 1.106 234 F CA -0.883 57.124 58.000 0.011 0.000 1.289 234 F CB 0.450 39.465 39.000 0.024 0.000 1.006 234 F HN 0.043 nan 8.300 nan 0.000 0.535 235 I N 0.892 121.452 120.570 -0.016 0.000 2.312 235 I HA 0.247 4.410 4.170 -0.013 0.000 0.290 235 I C -0.917 175.188 176.117 -0.020 0.000 1.008 235 I CA -0.473 60.807 61.300 -0.033 0.000 1.226 235 I CB 0.894 38.889 38.000 -0.009 0.000 1.371 235 I HN 0.012 nan 8.210 nan 0.000 0.468 236 H N 4.433 123.394 119.070 -0.181 0.000 3.026 236 H HA 0.459 5.007 4.556 -0.013 0.000 0.352 236 H C 0.368 175.613 175.328 -0.138 0.000 1.090 236 H CA -0.269 55.680 56.048 -0.165 0.000 1.268 236 H CB 1.811 31.458 29.762 -0.191 0.000 1.816 236 H HN 0.675 nan 8.280 nan 0.000 0.518 237 G N 2.848 111.372 108.800 -0.459 0.000 2.168 237 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.263 237 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.263 237 G C 0.037 174.815 174.900 -0.204 0.000 0.977 237 G CA 0.542 45.401 45.100 -0.402 0.000 0.659 237 G HN 0.716 nan 8.290 nan 0.000 0.533 238 S N -0.973 114.648 115.700 -0.132 0.000 2.601 238 S HA 0.556 5.018 4.470 -0.013 0.000 0.271 238 S C 0.417 174.978 174.600 -0.065 0.000 1.305 238 S CA -0.281 57.883 58.200 -0.060 0.000 1.022 238 S CB 2.087 65.283 63.200 -0.006 0.000 0.940 238 S HN 0.646 nan 8.310 nan 0.000 0.525 239 V N 3.810 123.710 119.914 -0.023 0.000 2.313 239 V HA 0.308 4.420 4.120 -0.013 0.000 0.278 239 V C -0.577 175.524 176.094 0.012 0.000 1.017 239 V CA -0.635 61.629 62.300 -0.061 0.000 0.823 239 V CB 0.960 32.742 31.823 -0.069 0.000 1.010 239 V HN 0.628 nan 8.190 nan 0.000 0.443 240 L N 6.591 127.796 121.223 -0.030 0.000 2.255 240 L HA 0.561 4.894 4.340 -0.013 0.000 0.289 240 L C -0.469 176.397 176.870 -0.007 0.000 1.046 240 L CA 0.042 54.916 54.840 0.055 0.000 0.816 240 L CB 0.202 42.302 42.059 0.068 0.000 1.197 240 L HN 0.419 nan 8.230 nan 0.000 0.427 241 F N 4.559 124.521 119.950 0.020 0.000 2.495 241 F HA 0.295 4.815 4.527 -0.011 0.000 0.365 241 F C 0.636 176.445 175.800 0.015 0.000 1.090 241 F CA 0.051 58.062 58.000 0.019 0.000 1.235 241 F CB 0.874 39.888 39.000 0.022 0.000 1.119 241 F HN 0.134 nan 8.300 nan 0.000 0.562 242 V N 3.479 123.471 119.914 0.130 0.000 2.313 242 V HA 0.179 4.291 4.120 -0.013 0.000 0.262 242 V C -0.549 175.601 176.094 0.094 0.000 1.011 242 V CA -0.486 61.867 62.300 0.087 0.000 0.858 242 V CB 0.550 32.398 31.823 0.041 0.000 1.104 242 V HN 0.826 nan 8.190 nan 0.000 0.456 243 D N 1.294 121.766 120.400 0.121 0.000 2.594 243 D HA 0.171 4.803 4.640 -0.013 0.000 0.256 243 D C 1.251 177.594 176.300 0.072 0.000 1.393 243 D CA 0.289 54.356 54.000 0.112 0.000 0.797 243 D CB 0.503 41.419 40.800 0.192 0.000 1.110 243 D HN 0.574 nan 8.370 nan 0.000 0.495 244 G N 0.287 109.118 108.800 0.052 0.000 2.233 244 G HA2 -0.053 3.899 3.960 -0.013 0.000 0.270 244 G HA3 -0.053 3.899 3.960 -0.013 0.000 0.270 244 G C 1.227 176.139 174.900 0.020 0.000 1.011 244 G CA 0.798 45.916 45.100 0.029 0.000 0.762 244 G HN 1.514 nan 8.290 nan 0.000 0.511 245 G N -2.107 106.706 108.800 0.022 0.000 2.179 245 G HA2 -0.142 3.811 3.960 -0.013 0.000 0.220 245 G HA3 -0.142 3.811 3.960 -0.013 0.000 0.220 245 G C 1.030 175.927 174.900 -0.005 0.000 0.990 245 G CA 1.231 46.330 45.100 -0.001 0.000 0.646 245 G HN 1.274 nan 8.290 nan 0.000 0.517 246 M N 1.149 120.760 119.600 0.018 0.000 2.086 246 M HA 0.117 4.589 4.480 -0.013 0.000 0.261 246 M C 1.842 178.136 176.300 -0.010 0.000 1.067 246 M CA 2.929 58.239 55.300 0.017 0.000 1.116 246 M CB -0.495 32.133 32.600 0.047 0.000 1.348 246 M HN 0.251 nan 8.290 nan 0.000 0.407 247 D N -0.520 119.855 120.400 -0.041 0.000 2.117 247 D HA -0.098 4.534 4.640 -0.013 0.000 0.197 247 D C 1.853 178.055 176.300 -0.163 0.000 0.987 247 D CA 1.670 55.573 54.000 -0.162 0.000 0.829 247 D CB -0.108 40.387 40.800 -0.509 0.000 0.961 247 D HN 0.434 nan 8.370 nan 0.000 0.460 248 A N 0.062 122.798 122.820 -0.141 0.000 1.908 248 A HA -0.131 4.181 4.320 -0.013 0.000 0.218 248 A C 2.158 179.712 177.584 -0.050 0.000 1.181 248 A CA 1.524 53.505 52.037 -0.094 0.000 0.627 248 A CB -0.947 18.005 19.000 -0.080 0.000 0.818 248 A HN 0.410 nan 8.150 nan 0.000 0.445 249 L N -1.123 120.078 121.223 -0.037 0.000 2.017 249 L HA -0.104 4.228 4.340 -0.013 0.000 0.208 249 L C 2.179 179.041 176.870 -0.014 0.000 1.073 249 L CA 2.133 56.962 54.840 -0.019 0.000 0.745 249 L CB -0.414 41.639 42.059 -0.011 0.000 0.894 249 L HN 0.311 nan 8.230 nan 0.000 0.432 250 M N -0.744 118.846 119.600 -0.017 0.000 2.476 250 M HA 0.117 4.589 4.480 -0.013 0.000 0.262 250 M C 0.729 177.023 176.300 -0.010 0.000 1.111 250 M CA 0.911 56.207 55.300 -0.008 0.000 1.127 250 M CB -0.456 32.146 32.600 0.003 0.000 1.376 250 M HN 0.210 nan 8.290 nan 0.000 0.465 251 R N -0.336 120.150 120.500 -0.024 0.000 2.711 251 R HA 0.469 4.802 4.340 -0.013 0.000 0.350 251 R C 1.094 177.395 176.300 0.002 0.000 1.146 251 R CA 0.018 56.108 56.100 -0.018 0.000 1.190 251 R CB 0.196 30.477 30.300 -0.032 0.000 1.312 251 R HN 0.106 nan 8.270 nan 0.000 0.635 252 A N 1.418 124.247 122.820 0.015 0.000 1.927 252 A HA -0.212 4.100 4.320 -0.013 0.000 0.220 252 A C 1.731 179.400 177.584 0.142 0.000 1.185 252 A CA 1.420 53.486 52.037 0.048 0.000 0.639 252 A CB -0.018 19.001 19.000 0.033 0.000 0.820 252 A HN 0.134 nan 8.150 nan 0.000 0.451 253 K N -0.094 120.363 120.400 0.094 0.000 2.459 253 K HA 0.039 4.352 4.320 -0.013 0.000 0.193 253 K C -0.122 176.450 176.600 -0.047 0.000 1.030 253 K CA 0.434 56.767 56.287 0.076 0.000 1.026 253 K CB -0.295 32.207 32.500 0.004 0.000 0.809 253 K HN 0.387 nan 8.250 nan 0.000 0.504 254 T N 3.069 117.628 114.554 0.010 0.000 2.753 254 T HA 0.461 4.803 4.350 -0.013 0.000 0.297 254 T C -0.245 174.487 174.700 0.053 0.000 0.981 254 T CA -0.542 61.517 62.100 -0.068 0.000 0.956 254 T CB -0.156 68.696 68.868 -0.026 0.000 0.936 254 T HN 0.108 nan 8.240 nan 0.000 0.463 255 F N 0.000 119.935 119.950 -0.025 0.000 2.286 255 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 255 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 255 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 255 F HN 0.000 nan 8.300 nan 0.000 0.574