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 3b8r_1_A DATA FIRST_RESID 818 DATA SEQUENCE ERLPYDASKW EFPRDRLKLG KPLGXXXXXQ VIEADAFGID KTATCRTVAV DATA SEQUENCE KMLKEGATHS EHRALMSELK ILIHIGHHLN VVNLLGACTK PGGPLMVITE DATA SEQUENCE FCKFGNLSTY LRSKRNEFVP YKXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXVAPEDLYK DFLTLEHLIC YSFQVAKGME DATA SEQUENCE FLASRKCIHR DLAARNILLS EKNVVKICDF GLXXXXXXXX XXXXXXXXXL DATA SEQUENCE PLKWMAPETI FDRVYTIQSD VWSFGVLLWE IFSLGASPYP GVKIDEEFCR DATA SEQUENCE RLKEGTRMRA PDYTTPEMYQ TMLDCWHGEP SQRPTFSELV EHLGNLLQAN DATA SEQUENCE AQQDRHHHHH H 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 818 E HA 0.000 nan 4.350 nan 0.000 0.291 818 E C 0.000 176.598 176.600 -0.004 0.000 1.382 818 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 818 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 819 R N 2.155 122.649 120.500 -0.010 0.000 2.133 819 R HA -0.072 4.268 4.340 -0.000 0.000 0.247 819 R C 0.977 177.290 176.300 0.022 0.000 1.151 819 R CA 0.961 57.064 56.100 0.004 0.000 0.971 819 R CB -1.163 29.132 30.300 -0.008 0.000 0.866 819 R HN 0.015 nan 8.270 nan 0.000 0.447 820 L N 2.937 124.169 121.223 0.016 0.000 2.514 820 L HA 0.161 4.501 4.340 -0.000 0.000 0.280 820 L C -1.693 175.228 176.870 0.085 0.000 1.223 820 L CA -1.983 52.890 54.840 0.055 0.000 0.864 820 L CB -0.326 41.760 42.059 0.044 0.000 1.118 820 L HN 0.117 nan 8.230 nan 0.000 0.494 821 P HA 0.142 nan 4.420 nan 0.000 0.279 821 P C -1.674 175.752 177.300 0.211 0.000 1.276 821 P CA -0.341 62.842 63.100 0.138 0.000 0.801 821 P CB 0.980 32.746 31.700 0.111 0.000 1.127 822 Y N 0.038 120.391 120.300 0.088 0.000 2.322 822 Y HA 0.277 4.828 4.550 0.000 0.000 0.324 822 Y C -0.989 175.004 175.900 0.156 0.000 1.027 822 Y CA -0.963 57.208 58.100 0.117 0.000 1.179 822 Y CB 0.984 39.492 38.460 0.080 0.000 1.136 822 Y HN 0.203 nan 8.280 nan 0.000 0.449 823 D N 5.257 125.434 120.400 -0.371 0.000 2.441 823 D HA 0.294 4.934 4.640 -0.000 0.000 0.221 823 D C 0.802 176.767 176.300 -0.558 0.000 1.156 823 D CA 0.517 54.337 54.000 -0.301 0.000 0.896 823 D CB 1.431 42.178 40.800 -0.088 0.000 1.028 823 D HN 0.814 nan 8.370 nan 0.000 0.509 824 A N 2.997 125.519 122.820 -0.497 0.000 1.933 824 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 824 A C 2.240 179.772 177.584 -0.087 0.000 1.175 824 A CA 1.312 53.218 52.037 -0.217 0.000 0.628 824 A CB -0.194 18.862 19.000 0.094 0.000 0.814 824 A HN 0.557 nan 8.150 nan 0.000 0.444 825 S N -0.542 115.097 115.700 -0.102 0.000 2.383 825 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 825 S C 1.978 176.493 174.600 -0.142 0.000 1.030 825 S CA 1.819 59.967 58.200 -0.086 0.000 1.002 825 S CB -0.184 62.967 63.200 -0.082 0.000 0.829 825 S HN 0.730 nan 8.310 nan 0.000 0.467 826 K N -0.685 119.562 120.400 -0.255 0.000 2.166 826 K HA 0.004 4.324 4.320 -0.000 0.000 0.201 826 K C 1.381 177.648 176.600 -0.554 0.000 1.052 826 K CA 0.697 56.696 56.287 -0.480 0.000 0.969 826 K CB -0.021 32.051 32.500 -0.713 0.000 0.761 826 K HN 0.435 nan 8.250 nan 0.000 0.459 827 W N 1.312 122.579 121.300 -0.056 0.000 2.907 827 W HA 0.212 4.872 4.660 0.000 0.000 0.271 827 W C 0.235 176.858 176.519 0.172 0.000 1.253 827 W CA -0.771 56.608 57.345 0.057 0.000 1.501 827 W CB 0.306 29.825 29.460 0.099 0.000 1.047 827 W HN -0.020 nan 8.180 nan 0.000 0.610 828 E N 1.233 121.647 120.200 0.357 0.000 2.414 828 E HA 0.088 4.437 4.350 -0.000 0.000 0.263 828 E C -1.153 175.651 176.600 0.340 0.000 1.000 828 E CA 0.176 56.789 56.400 0.355 0.000 0.914 828 E CB 0.143 30.000 29.700 0.261 0.000 0.948 828 E HN -0.041 nan 8.360 nan 0.000 0.444 829 F N 5.014 125.053 119.950 0.149 0.000 2.556 829 F HA 0.507 5.033 4.527 -0.001 0.000 0.314 829 F C -2.407 173.446 175.800 0.089 0.000 1.106 829 F CA -2.665 55.401 58.000 0.109 0.000 0.911 829 F CB 1.823 40.894 39.000 0.118 0.000 1.190 829 F HN 0.374 nan 8.300 nan 0.000 0.448 830 P HA 0.286 nan 4.420 nan 0.000 0.271 830 P C 0.191 177.322 177.300 -0.282 0.000 1.220 830 P CA -0.062 62.835 63.100 -0.338 0.000 0.768 830 P CB 0.813 32.290 31.700 -0.372 0.000 0.848 831 R N 2.344 122.804 120.500 -0.067 0.000 2.105 831 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 831 R C 0.929 177.225 176.300 -0.006 0.000 1.135 831 R CA 1.613 57.722 56.100 0.015 0.000 0.967 831 R CB -0.448 29.869 30.300 0.029 0.000 0.861 831 R HN 0.632 nan 8.270 nan 0.000 0.442 832 D N 0.123 120.485 120.400 -0.063 0.000 2.332 832 D HA -0.067 4.573 4.640 -0.000 0.000 0.244 832 D C 0.929 177.175 176.300 -0.090 0.000 1.136 832 D CA 0.265 54.227 54.000 -0.064 0.000 0.884 832 D CB 0.095 40.849 40.800 -0.077 0.000 0.906 832 D HN -0.008 nan 8.370 nan 0.000 0.520 833 R N -0.125 120.322 120.500 -0.089 0.000 2.437 833 R HA 0.357 4.697 4.340 -0.000 0.000 0.257 833 R C 0.172 176.673 176.300 0.335 0.000 0.927 833 R CA -0.244 55.842 56.100 -0.024 0.000 1.078 833 R CB 0.821 30.851 30.300 -0.450 0.000 1.161 833 R HN 0.233 nan 8.270 nan 0.000 0.529 834 L N 0.761 122.149 121.223 0.276 0.000 2.329 834 L HA 0.444 4.783 4.340 -0.000 0.000 0.279 834 L C -0.035 176.951 176.870 0.193 0.000 1.014 834 L CA -0.537 54.491 54.840 0.314 0.000 0.814 834 L CB 2.148 44.377 42.059 0.282 0.000 1.257 834 L HN -0.315 nan 8.230 nan 0.000 0.424 835 K N 4.435 124.955 120.400 0.199 0.000 2.478 835 K HA 0.433 4.752 4.320 -0.000 0.000 0.236 835 K C -0.883 175.764 176.600 0.079 0.000 1.021 835 K CA -0.498 55.868 56.287 0.132 0.000 1.010 835 K CB 0.808 33.418 32.500 0.183 0.000 1.331 835 K HN 0.503 nan 8.250 nan 0.000 0.470 836 L N 2.990 124.247 121.223 0.057 0.000 2.562 836 L HA 0.069 4.408 4.340 -0.000 0.000 0.271 836 L C 1.131 178.010 176.870 0.016 0.000 1.167 836 L CA -0.080 54.780 54.840 0.032 0.000 0.917 836 L CB 0.293 42.371 42.059 0.032 0.000 1.187 836 L HN 0.738 nan 8.230 nan 0.000 0.482 837 G N 3.914 112.711 108.800 -0.004 0.000 3.075 837 G HA2 0.276 4.236 3.960 -0.000 0.000 0.156 837 G HA3 0.276 4.236 3.960 -0.000 0.000 0.156 837 G C -0.362 174.533 174.900 -0.007 0.000 1.403 837 G CA -0.595 44.497 45.100 -0.014 0.000 1.033 837 G HN 0.658 nan 8.290 nan 0.000 0.589 838 K N 0.522 120.915 120.400 -0.011 0.000 2.202 838 K HA 0.443 4.763 4.320 -0.000 0.000 0.264 838 K C -2.771 173.837 176.600 0.014 0.000 1.010 838 K CA -1.087 55.202 56.287 0.004 0.000 0.940 838 K CB 1.236 33.741 32.500 0.008 0.000 0.983 838 K HN 0.038 nan 8.250 nan 0.000 0.475 839 P HA 0.072 nan 4.420 nan 0.000 0.274 839 P C -0.368 176.954 177.300 0.036 0.000 1.237 839 P CA -0.363 62.751 63.100 0.024 0.000 0.793 839 P CB 0.616 32.326 31.700 0.017 0.000 0.977 840 L N -0.321 120.926 121.223 0.040 0.000 2.806 840 L HA 0.481 4.821 4.340 -0.000 0.000 0.242 840 L C 1.048 177.934 176.870 0.027 0.000 1.068 840 L CA 0.252 55.121 54.840 0.048 0.000 0.923 840 L CB 0.249 42.355 42.059 0.078 0.000 1.364 840 L HN 0.550 nan 8.230 nan 0.000 0.511 848 V N 2.098 122.009 119.914 -0.004 0.000 2.439 848 V HA 0.606 4.726 4.120 -0.000 0.000 0.282 848 V C -0.166 175.942 176.094 0.023 0.000 1.039 848 V CA -0.339 61.966 62.300 0.007 0.000 0.913 848 V CB 1.032 32.860 31.823 0.009 0.000 0.983 848 V HN 0.641 nan 8.190 nan 0.000 0.460 849 I N 2.873 123.460 120.570 0.028 0.000 2.689 849 I HA 0.453 4.622 4.170 -0.000 0.000 0.299 849 I C -0.067 176.069 176.117 0.033 0.000 1.059 849 I CA -0.623 60.695 61.300 0.029 0.000 1.055 849 I CB 2.435 40.446 38.000 0.017 0.000 1.243 849 I HN 0.627 nan 8.210 nan 0.000 0.425 850 E N 3.714 123.923 120.200 0.015 0.000 2.301 850 E HA 0.706 5.055 4.350 -0.000 0.000 0.275 850 E C -1.075 175.469 176.600 -0.093 0.000 1.030 850 E CA -0.343 56.018 56.400 -0.064 0.000 0.852 850 E CB 1.422 31.053 29.700 -0.114 0.000 1.060 850 E HN 0.725 nan 8.360 nan 0.000 0.401 851 A N 3.862 126.596 122.820 -0.144 0.000 2.599 851 A HA 0.419 4.739 4.320 -0.000 0.000 0.290 851 A C -1.739 175.776 177.584 -0.115 0.000 1.101 851 A CA -0.893 51.095 52.037 -0.081 0.000 0.674 851 A CB 1.565 20.561 19.000 -0.008 0.000 1.277 851 A HN 0.633 nan 8.150 nan 0.000 0.419 852 D N 0.654 121.034 120.400 -0.035 0.000 2.278 852 D HA 0.621 5.261 4.640 -0.000 0.000 0.245 852 D C -0.376 175.954 176.300 0.049 0.000 1.052 852 D CA 0.253 54.207 54.000 -0.076 0.000 0.834 852 D CB 1.960 42.717 40.800 -0.073 0.000 1.194 852 D HN 0.834 nan 8.370 nan 0.000 0.481 853 A N 2.152 124.943 122.820 -0.049 0.000 2.342 853 A HA 0.650 4.970 4.320 -0.000 0.000 0.323 853 A C -1.160 176.481 177.584 0.094 0.000 1.125 853 A CA -0.648 51.495 52.037 0.176 0.000 0.785 853 A CB 0.589 19.548 19.000 -0.070 0.000 1.221 853 A HN 0.366 nan 8.150 nan 0.000 0.463 854 F N 1.548 121.673 119.950 0.291 0.000 2.385 854 F HA 0.541 5.067 4.527 -0.001 0.000 0.360 854 F C 1.310 177.263 175.800 0.255 0.000 1.122 854 F CA 0.256 58.368 58.000 0.187 0.000 1.090 854 F CB 1.622 40.682 39.000 0.100 0.000 1.150 854 F HN 1.037 nan 8.300 nan 0.000 0.472 855 G N 2.916 111.884 108.800 0.281 0.000 2.147 855 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.244 855 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.244 855 G C 1.064 176.162 174.900 0.329 0.000 1.005 855 G CA 0.380 45.630 45.100 0.250 0.000 0.713 855 G HN 0.703 nan 8.290 nan 0.000 0.515 856 I N 1.206 121.920 120.570 0.240 0.000 2.454 856 I HA 0.148 4.317 4.170 -0.000 0.000 0.254 856 I C 1.102 177.225 176.117 0.009 0.000 1.156 856 I CA 1.956 63.242 61.300 -0.024 0.000 1.433 856 I CB -0.019 37.761 38.000 -0.367 0.000 1.082 856 I HN 0.587 nan 8.210 nan 0.000 0.432 857 D N -2.721 117.692 120.400 0.022 0.000 2.566 857 D HA 0.238 4.877 4.640 -0.000 0.000 0.254 857 D C 0.750 177.057 176.300 0.013 0.000 1.090 857 D CA -0.726 53.277 54.000 0.004 0.000 1.034 857 D CB 0.589 41.377 40.800 -0.019 0.000 1.434 857 D HN -0.333 nan 8.370 nan 0.000 0.509 858 K N -0.326 120.070 120.400 -0.007 0.000 2.144 858 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 858 K C 1.933 178.534 176.600 0.001 0.000 1.047 858 K CA 2.196 58.479 56.287 -0.007 0.000 0.927 858 K CB -1.222 31.265 32.500 -0.023 0.000 0.716 858 K HN 0.807 nan 8.250 nan 0.000 0.454 859 T N -1.027 113.525 114.554 -0.003 0.000 2.996 859 T HA -0.043 4.306 4.350 -0.000 0.000 0.271 859 T C 1.247 175.953 174.700 0.010 0.000 1.126 859 T CA 1.301 63.400 62.100 -0.001 0.000 1.103 859 T CB -0.441 68.421 68.868 -0.009 0.000 0.870 859 T HN 0.327 nan 8.240 nan 0.000 0.528 860 A N 0.767 123.602 122.820 0.025 0.000 2.765 860 A HA -0.191 4.129 4.320 -0.000 0.000 0.286 860 A C 1.015 178.627 177.584 0.046 0.000 1.457 860 A CA 1.542 53.608 52.037 0.048 0.000 0.899 860 A CB -2.741 16.285 19.000 0.043 0.000 0.983 860 A HN 1.257 nan 8.150 nan 0.000 0.584 861 T N -3.512 111.050 114.554 0.013 0.000 2.902 861 T HA 0.574 4.923 4.350 -0.000 0.000 0.287 861 T C 0.552 175.198 174.700 -0.090 0.000 1.048 861 T CA -0.245 61.845 62.100 -0.018 0.000 0.941 861 T CB 1.250 70.099 68.868 -0.032 0.000 1.432 861 T HN 1.360 nan 8.240 nan 0.000 0.586 862 C N 0.829 120.012 119.300 -0.194 0.000 2.350 862 C HA 0.802 5.261 4.460 -0.000 0.000 0.348 862 C C 0.099 174.907 174.990 -0.304 0.000 1.260 862 C CA -0.608 58.138 59.018 -0.453 0.000 1.966 862 C CB -0.210 27.126 27.740 -0.673 0.000 2.380 862 C HN 1.018 nan 8.230 nan 0.000 0.535 863 R N 3.463 123.778 120.500 -0.308 0.000 2.673 863 R HA 0.482 4.822 4.340 -0.000 0.000 0.281 863 R C -0.827 175.350 176.300 -0.206 0.000 0.991 863 R CA -0.252 55.731 56.100 -0.196 0.000 0.896 863 R CB 1.728 31.951 30.300 -0.128 0.000 1.201 863 R HN 0.768 nan 8.270 nan 0.000 0.457 864 T N 3.372 117.813 114.554 -0.188 0.000 2.869 864 T HA 0.393 4.743 4.350 -0.000 0.000 0.295 864 T C -0.237 174.348 174.700 -0.193 0.000 0.987 864 T CA -0.305 61.626 62.100 -0.281 0.000 1.109 864 T CB 0.969 69.580 68.868 -0.427 0.000 0.932 864 T HN 0.439 nan 8.240 nan 0.000 0.518 865 V N -0.340 119.451 119.914 -0.205 0.000 3.181 865 V HA 1.002 5.122 4.120 -0.000 0.000 0.308 865 V C -0.846 175.254 176.094 0.011 0.000 1.214 865 V CA -1.613 60.663 62.300 -0.040 0.000 1.053 865 V CB 1.709 33.491 31.823 -0.068 0.000 1.069 865 V HN 0.984 nan 8.190 nan 0.000 0.441 866 A N 1.408 124.303 122.820 0.124 0.000 2.304 866 A HA 0.883 5.203 4.320 -0.000 0.000 0.323 866 A C -0.703 176.909 177.584 0.046 0.000 1.195 866 A CA -0.665 51.454 52.037 0.137 0.000 0.826 866 A CB 1.379 20.490 19.000 0.184 0.000 1.184 866 A HN 1.442 nan 8.150 nan 0.000 0.496 867 V N 2.720 122.652 119.914 0.031 0.000 2.487 867 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 867 V C -0.002 176.093 176.094 0.001 0.000 1.028 867 V CA -0.679 61.628 62.300 0.011 0.000 0.860 867 V CB 1.715 33.549 31.823 0.017 0.000 0.991 867 V HN 0.917 nan 8.190 nan 0.000 0.427 868 K N 6.624 127.013 120.400 -0.018 0.000 2.293 868 K HA 0.779 5.099 4.320 -0.000 0.000 0.267 868 K C -0.560 176.019 176.600 -0.034 0.000 1.010 868 K CA -0.509 55.758 56.287 -0.033 0.000 0.875 868 K CB 0.998 33.462 32.500 -0.059 0.000 1.106 868 K HN 0.842 nan 8.250 nan 0.000 0.450 869 M N 2.855 122.441 119.600 -0.024 0.000 2.619 869 M HA 0.429 4.909 4.480 -0.000 0.000 0.297 869 M C -1.303 174.986 176.300 -0.018 0.000 1.229 869 M CA -1.119 54.169 55.300 -0.019 0.000 0.860 869 M CB 1.474 34.075 32.600 0.001 0.000 1.741 869 M HN 0.325 nan 8.290 nan 0.000 0.462 870 L N 2.374 123.590 121.223 -0.012 0.000 2.417 870 L HA 0.391 4.731 4.340 -0.000 0.000 0.268 870 L C 0.342 177.220 176.870 0.012 0.000 1.158 870 L CA -0.356 54.485 54.840 0.002 0.000 0.819 870 L CB 0.985 43.062 42.059 0.030 0.000 1.112 870 L HN 0.767 nan 8.230 nan 0.000 0.458 871 K N 1.825 122.231 120.400 0.011 0.000 2.120 871 K HA 0.163 4.482 4.320 -0.000 0.000 0.245 871 K C -0.281 176.329 176.600 0.018 0.000 1.024 871 K CA -0.614 55.680 56.287 0.012 0.000 0.906 871 K CB 0.446 32.950 32.500 0.008 0.000 1.051 871 K HN 0.491 nan 8.250 nan 0.000 0.491 872 E N 0.452 120.661 120.200 0.015 0.000 2.529 872 E HA -0.034 4.316 4.350 -0.000 0.000 0.259 872 E C 0.416 177.025 176.600 0.015 0.000 0.966 872 E CA 0.305 56.714 56.400 0.015 0.000 0.937 872 E CB -0.004 29.702 29.700 0.011 0.000 0.923 872 E HN 0.780 nan 8.360 nan 0.000 0.468 873 G N 2.376 111.186 108.800 0.016 0.000 2.372 873 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.290 873 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.290 873 G C 0.149 175.062 174.900 0.021 0.000 0.965 873 G CA 0.184 45.293 45.100 0.015 0.000 1.263 873 G HN 0.701 nan 8.290 nan 0.000 0.498 874 A N 0.864 123.703 122.820 0.031 0.000 2.340 874 A HA 0.784 5.104 4.320 -0.000 0.000 0.268 874 A C 1.021 178.633 177.584 0.047 0.000 1.100 874 A CA 0.450 52.508 52.037 0.036 0.000 0.803 874 A CB 0.545 19.570 19.000 0.042 0.000 1.043 874 A HN 0.918 nan 8.150 nan 0.000 0.488 875 T N 2.054 116.634 114.554 0.044 0.000 2.933 875 T HA -0.036 4.314 4.350 -0.000 0.000 0.306 875 T C 1.423 176.180 174.700 0.095 0.000 1.045 875 T CA 0.506 62.644 62.100 0.063 0.000 1.143 875 T CB -0.048 68.848 68.868 0.047 0.000 1.003 875 T HN 0.751 nan 8.240 nan 0.000 0.540 876 H N 2.327 121.401 119.070 0.007 0.000 2.566 876 H HA -0.076 4.480 4.556 -0.000 0.000 0.285 876 H C 1.962 177.320 175.328 0.049 0.000 1.041 876 H CA 1.382 57.438 56.048 0.013 0.000 1.207 876 H CB 0.255 30.001 29.762 -0.027 0.000 1.353 876 H HN 0.562 nan 8.280 nan 0.000 0.604 877 S N -0.172 115.564 115.700 0.059 0.000 2.421 877 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 877 S C 1.779 176.365 174.600 -0.024 0.000 1.035 877 S CA 0.422 58.630 58.200 0.013 0.000 0.953 877 S CB 0.195 63.417 63.200 0.037 0.000 0.810 877 S HN 0.559 nan 8.310 nan 0.000 0.497 878 E N -0.437 119.762 120.200 -0.002 0.000 2.274 878 E HA -0.112 4.237 4.350 -0.000 0.000 0.194 878 E C 1.694 178.272 176.600 -0.037 0.000 0.996 878 E CA 0.940 57.328 56.400 -0.019 0.000 0.840 878 E CB -0.119 29.580 29.700 -0.001 0.000 0.772 878 E HN 0.673 nan 8.360 nan 0.000 0.491 879 H N 0.940 119.934 119.070 -0.127 0.000 2.307 879 H HA 0.066 4.622 4.556 -0.000 0.000 0.303 879 H C 1.889 177.109 175.328 -0.181 0.000 1.073 879 H CA 1.531 57.485 56.048 -0.157 0.000 1.338 879 H CB 0.285 29.925 29.762 -0.203 0.000 1.389 879 H HN -0.103 nan 8.280 nan 0.000 0.503 880 R N -0.023 120.393 120.500 -0.140 0.000 2.148 880 R HA -0.025 4.315 4.340 -0.000 0.000 0.227 880 R C 2.410 178.616 176.300 -0.156 0.000 1.103 880 R CA 0.667 56.671 56.100 -0.160 0.000 0.983 880 R CB -0.135 30.087 30.300 -0.132 0.000 0.874 880 R HN 0.373 nan 8.270 nan 0.000 0.451 881 A N 1.422 124.161 122.820 -0.135 0.000 1.845 881 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 881 A C 2.042 179.534 177.584 -0.154 0.000 1.195 881 A CA 1.146 53.111 52.037 -0.121 0.000 0.616 881 A CB -0.580 18.364 19.000 -0.094 0.000 0.832 881 A HN 0.237 nan 8.150 nan 0.000 0.443 882 L N -1.199 119.914 121.223 -0.183 0.000 2.131 882 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 882 L C 2.307 179.031 176.870 -0.243 0.000 1.092 882 L CA 1.690 56.408 54.840 -0.203 0.000 0.759 882 L CB -0.420 41.515 42.059 -0.206 0.000 0.903 882 L HN 0.304 nan 8.230 nan 0.000 0.435 883 M N -0.917 118.505 119.600 -0.297 0.000 2.175 883 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 883 M C 2.453 178.636 176.300 -0.196 0.000 1.063 883 M CA 1.747 56.875 55.300 -0.287 0.000 1.119 883 M CB -1.013 31.405 32.600 -0.303 0.000 1.377 883 M HN 0.596 nan 8.290 nan 0.000 0.415 884 S N -1.209 114.395 115.700 -0.160 0.000 2.461 884 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 884 S C 1.761 176.286 174.600 -0.125 0.000 1.005 884 S CA 0.905 59.033 58.200 -0.121 0.000 0.942 884 S CB -0.338 62.800 63.200 -0.103 0.000 0.776 884 S HN 0.507 nan 8.310 nan 0.000 0.514 885 E N 0.718 120.827 120.200 -0.153 0.000 2.072 885 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 885 E C 1.977 178.477 176.600 -0.168 0.000 0.985 885 E CA 1.172 57.468 56.400 -0.172 0.000 0.801 885 E CB -0.203 29.385 29.700 -0.186 0.000 0.750 885 E HN 0.519 nan 8.360 nan 0.000 0.452 886 L N 1.227 122.347 121.223 -0.171 0.000 2.056 886 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 886 L C 1.771 178.550 176.870 -0.151 0.000 1.078 886 L CA 1.837 56.570 54.840 -0.178 0.000 0.749 886 L CB -0.123 41.817 42.059 -0.198 0.000 0.901 886 L HN -0.087 nan 8.230 nan 0.000 0.433 887 K N -0.508 119.831 120.400 -0.101 0.000 2.217 887 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 887 K C 2.113 178.713 176.600 -0.000 0.000 1.051 887 K CA 1.320 57.587 56.287 -0.035 0.000 0.952 887 K CB -0.130 32.360 32.500 -0.016 0.000 0.736 887 K HN 0.366 nan 8.250 nan 0.000 0.453 888 I N 1.173 121.731 120.570 -0.021 0.000 2.142 888 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 888 I C 2.162 178.350 176.117 0.118 0.000 1.078 888 I CA 1.350 62.680 61.300 0.050 0.000 1.343 888 I CB -0.192 37.828 38.000 0.033 0.000 1.046 888 I HN 0.137 nan 8.210 nan 0.000 0.405 889 L N 0.377 121.617 121.223 0.028 0.000 2.043 889 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 889 L C 2.457 179.306 176.870 -0.034 0.000 1.075 889 L CA 1.568 56.421 54.840 0.023 0.000 0.752 889 L CB -0.434 41.563 42.059 -0.104 0.000 0.891 889 L HN 0.261 nan 8.230 nan 0.000 0.432 890 I N -1.484 119.005 120.570 -0.136 0.000 2.252 890 I HA -0.303 3.866 4.170 -0.000 0.000 0.245 890 I C 2.665 178.825 176.117 0.071 0.000 1.102 890 I CA 1.108 62.305 61.300 -0.172 0.000 1.385 890 I CB -0.606 37.256 38.000 -0.230 0.000 1.064 890 I HN 0.387 nan 8.210 nan 0.000 0.414 891 H N 1.623 120.706 119.070 0.021 0.000 2.333 891 H HA -0.121 4.435 4.556 -0.000 0.000 0.302 891 H C 2.362 177.728 175.328 0.063 0.000 1.075 891 H CA 1.552 57.630 56.048 0.050 0.000 1.348 891 H CB 0.136 29.915 29.762 0.029 0.000 1.393 891 H HN 0.089 nan 8.280 nan 0.000 0.509 892 I N 1.004 121.690 120.570 0.194 0.000 2.194 892 I HA -0.173 3.997 4.170 -0.000 0.000 0.246 892 I C 1.733 177.947 176.117 0.161 0.000 1.093 892 I CA 1.733 63.115 61.300 0.136 0.000 1.355 892 I CB -1.458 36.686 38.000 0.240 0.000 1.046 892 I HN 0.599 nan 8.210 nan 0.000 0.413 893 G N -0.686 108.244 108.800 0.217 0.000 2.610 893 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.304 893 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.304 893 G C -0.397 174.718 174.900 0.358 0.000 1.309 893 G CA 0.037 45.313 45.100 0.293 0.000 0.906 893 G HN 0.651 nan 8.290 nan 0.000 0.521 894 H N 0.404 119.605 119.070 0.218 0.000 2.473 894 H HA 0.763 5.319 4.556 -0.000 0.000 0.327 894 H C -0.171 175.062 175.328 -0.158 0.000 1.105 894 H CA 0.017 56.107 56.048 0.069 0.000 1.280 894 H CB 1.061 30.861 29.762 0.063 0.000 1.450 894 H HN 0.857 nan 8.280 nan 0.000 0.492 895 H N 5.234 123.555 119.070 -1.248 0.000 3.087 895 H HA 0.029 4.585 4.556 -0.000 0.000 0.348 895 H C -0.101 174.686 175.328 -0.900 0.000 1.092 895 H CA -0.662 54.631 56.048 -1.259 0.000 1.285 895 H CB 1.405 30.050 29.762 -1.860 0.000 1.875 895 H HN 0.717 nan 8.280 nan 0.000 0.512 896 L N 4.426 125.101 121.223 -0.915 0.000 2.129 896 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 896 L C 0.451 177.246 176.870 -0.125 0.000 1.087 896 L CA 2.056 56.666 54.840 -0.384 0.000 0.757 896 L CB -0.399 41.478 42.059 -0.303 0.000 0.896 896 L HN 0.599 nan 8.230 nan 0.000 0.434 897 N N -1.808 116.957 118.700 0.108 0.000 2.320 897 N HA 0.215 4.955 4.740 -0.000 0.000 0.237 897 N C -1.186 174.338 175.510 0.024 0.000 1.129 897 N CA -0.215 52.887 53.050 0.086 0.000 0.854 897 N CB 0.787 39.329 38.487 0.091 0.000 1.083 897 N HN 0.019 nan 8.380 nan 0.000 0.504 898 V N 0.945 120.857 119.914 -0.003 0.000 2.569 898 V HA 0.161 4.281 4.120 -0.000 0.000 0.301 898 V C 0.106 176.243 176.094 0.071 0.000 1.044 898 V CA -1.044 61.280 62.300 0.041 0.000 0.874 898 V CB 2.157 33.970 31.823 -0.015 0.000 1.002 898 V HN -0.130 nan 8.190 nan 0.000 0.424 899 V N 6.362 126.345 119.914 0.115 0.000 2.742 899 V HA -0.064 4.056 4.120 -0.000 0.000 0.302 899 V C 0.644 176.785 176.094 0.078 0.000 1.133 899 V CA 0.830 63.172 62.300 0.070 0.000 1.284 899 V CB 0.073 31.919 31.823 0.039 0.000 0.850 899 V HN 0.936 nan 8.190 nan 0.000 0.494 900 N N 5.829 124.575 118.700 0.076 0.000 2.444 900 N HA 0.227 4.967 4.740 -0.000 0.000 0.271 900 N C -0.454 175.109 175.510 0.087 0.000 1.069 900 N CA -0.602 52.518 53.050 0.116 0.000 0.965 900 N CB 1.696 40.283 38.487 0.167 0.000 1.092 900 N HN 0.620 nan 8.380 nan 0.000 0.476 901 L N 3.845 125.114 121.223 0.077 0.000 2.361 901 L HA 0.151 4.490 4.340 -0.000 0.000 0.278 901 L C 0.578 177.542 176.870 0.156 0.000 1.113 901 L CA 0.385 55.233 54.840 0.014 0.000 0.849 901 L CB 0.359 42.306 42.059 -0.186 0.000 1.155 901 L HN 0.559 nan 8.230 nan 0.000 0.452 902 L N 4.772 126.069 121.223 0.123 0.000 2.425 902 L HA 0.524 4.863 4.340 -0.000 0.000 0.215 902 L C 1.043 178.051 176.870 0.229 0.000 1.065 902 L CA 0.438 55.370 54.840 0.154 0.000 0.842 902 L CB -0.140 41.919 42.059 -0.000 0.000 1.033 902 L HN 0.857 nan 8.230 nan 0.000 0.474 903 G N -0.708 108.210 108.800 0.197 0.000 2.321 903 G HA2 0.624 4.584 3.960 -0.000 0.000 0.296 903 G HA3 0.624 4.584 3.960 -0.000 0.000 0.296 903 G C -2.202 172.817 174.900 0.198 0.000 1.287 903 G CA 0.105 45.378 45.100 0.288 0.000 0.846 903 G HN 0.116 nan 8.290 nan 0.000 0.508 904 A N -1.826 121.163 122.820 0.282 0.000 2.612 904 A HA 0.666 4.986 4.320 -0.000 0.000 0.293 904 A C -1.216 176.511 177.584 0.238 0.000 1.075 904 A CA -0.217 51.938 52.037 0.197 0.000 0.680 904 A CB 1.126 20.203 19.000 0.129 0.000 1.279 904 A HN 1.723 nan 8.150 nan 0.000 0.411 905 C N 1.805 121.193 119.300 0.147 0.000 2.335 905 C HA 0.621 5.081 4.460 -0.000 0.000 0.318 905 C C 1.453 176.478 174.990 0.058 0.000 1.150 905 C CA 0.301 59.400 59.018 0.135 0.000 1.466 905 C CB -0.319 27.498 27.740 0.129 0.000 2.024 905 C HN 1.008 nan 8.230 nan 0.000 0.429 906 T N -1.374 113.211 114.554 0.051 0.000 2.958 906 T HA 0.175 4.525 4.350 -0.000 0.000 0.256 906 T C 0.467 175.189 174.700 0.036 0.000 0.983 906 T CA 0.003 62.088 62.100 -0.024 0.000 0.924 906 T CB 0.143 68.874 68.868 -0.229 0.000 1.136 906 T HN 0.538 nan 8.240 nan 0.000 0.506 907 K N 2.407 122.854 120.400 0.078 0.000 2.219 907 K HA 0.430 4.750 4.320 -0.000 0.000 0.258 907 K C -2.506 174.129 176.600 0.057 0.000 1.008 907 K CA -1.752 54.581 56.287 0.076 0.000 0.928 907 K CB 0.101 32.654 32.500 0.087 0.000 0.983 907 K HN 0.151 nan 8.250 nan 0.000 0.484 908 P HA -0.020 nan 4.420 nan 0.000 0.269 908 P C 0.439 177.757 177.300 0.030 0.000 1.217 908 P CA 0.405 63.526 63.100 0.034 0.000 0.783 908 P CB 0.459 32.175 31.700 0.026 0.000 0.898 909 G N -1.002 107.812 108.800 0.023 0.000 2.336 909 G HA2 0.151 4.111 3.960 -0.000 0.000 0.194 909 G HA3 0.151 4.111 3.960 -0.000 0.000 0.194 909 G C 0.223 175.135 174.900 0.020 0.000 0.999 909 G CA -0.065 45.045 45.100 0.018 0.000 0.669 909 G HN 0.983 nan 8.290 nan 0.000 0.482 910 G N -0.488 108.329 108.800 0.028 0.000 2.554 910 G HA2 0.758 4.718 3.960 -0.000 0.000 0.306 910 G HA3 0.758 4.718 3.960 -0.000 0.000 0.306 910 G C -3.079 171.845 174.900 0.040 0.000 1.320 910 G CA 0.197 45.315 45.100 0.030 0.000 0.800 910 G HN 0.459 nan 8.290 nan 0.000 0.481 911 P HA 0.437 nan 4.420 nan 0.000 0.276 911 P C -0.639 176.692 177.300 0.051 0.000 1.244 911 P CA -0.511 62.618 63.100 0.050 0.000 0.801 911 P CB 1.533 33.256 31.700 0.038 0.000 1.006 912 L N 2.200 123.456 121.223 0.055 0.000 2.410 912 L HA 0.285 4.625 4.340 -0.000 0.000 0.273 912 L C -0.208 176.650 176.870 -0.021 0.000 1.152 912 L CA 0.712 55.553 54.840 0.002 0.000 0.855 912 L CB -0.510 41.500 42.059 -0.080 0.000 1.129 912 L HN 0.320 nan 8.230 nan 0.000 0.463 913 M N 5.337 124.928 119.600 -0.015 0.000 2.326 913 M HA 0.429 4.909 4.480 -0.000 0.000 0.292 913 M C -1.286 175.006 176.300 -0.014 0.000 1.081 913 M CA -0.664 54.633 55.300 -0.004 0.000 0.919 913 M CB 2.243 34.868 32.600 0.041 0.000 1.634 913 M HN 0.216 nan 8.290 nan 0.000 0.451 914 V N 4.703 124.593 119.914 -0.040 0.000 2.384 914 V HA 0.547 4.667 4.120 -0.000 0.000 0.287 914 V C -0.353 175.720 176.094 -0.036 0.000 1.020 914 V CA -0.513 61.755 62.300 -0.054 0.000 0.850 914 V CB 1.595 33.357 31.823 -0.101 0.000 0.987 914 V HN 0.694 nan 8.190 nan 0.000 0.436 915 I N 4.899 125.455 120.570 -0.023 0.000 2.354 915 I HA 0.637 4.807 4.170 -0.000 0.000 0.292 915 I C 0.406 176.508 176.117 -0.025 0.000 0.989 915 I CA -0.228 61.054 61.300 -0.030 0.000 1.188 915 I CB 1.977 39.937 38.000 -0.067 0.000 1.342 915 I HN 0.712 nan 8.210 nan 0.000 0.457 916 T N 0.992 115.540 114.554 -0.011 0.000 2.907 916 T HA 0.443 4.792 4.350 -0.000 0.000 0.290 916 T C -0.284 174.438 174.700 0.037 0.000 1.066 916 T CA -0.987 61.118 62.100 0.009 0.000 1.012 916 T CB 1.688 70.556 68.868 -0.001 0.000 1.184 916 T HN 0.695 nan 8.240 nan 0.000 0.522 917 E N 0.464 120.694 120.200 0.051 0.000 2.442 917 E HA 0.221 4.571 4.350 -0.000 0.000 0.260 917 E C -1.151 175.523 176.600 0.123 0.000 1.148 917 E CA -0.729 55.716 56.400 0.075 0.000 0.976 917 E CB 0.271 30.009 29.700 0.064 0.000 0.967 917 E HN 0.503 nan 8.360 nan 0.000 0.454 918 F N 1.203 121.133 119.950 -0.034 0.000 2.420 918 F HA 0.353 4.880 4.527 -0.001 0.000 0.342 918 F C -1.004 174.774 175.800 -0.037 0.000 1.113 918 F CA -1.322 56.653 58.000 -0.042 0.000 1.059 918 F CB 1.163 40.130 39.000 -0.056 0.000 1.128 918 F HN 0.476 nan 8.300 nan 0.000 0.475 919 C N 7.748 126.646 119.300 -0.669 0.000 2.317 919 C HA 0.245 4.705 4.460 -0.000 0.000 0.306 919 C C 1.343 175.834 174.990 -0.831 0.000 1.087 919 C CA -1.024 57.693 59.018 -0.503 0.000 1.529 919 C CB -0.293 27.289 27.740 -0.264 0.000 1.880 919 C HN 1.004 nan 8.230 nan 0.000 0.417 920 K N 1.051 120.959 120.400 -0.820 0.000 2.218 920 K HA -0.162 4.157 4.320 -0.000 0.000 0.205 920 K C 0.830 177.079 176.600 -0.586 0.000 1.046 920 K CA 1.977 57.817 56.287 -0.745 0.000 0.933 920 K CB -0.278 31.942 32.500 -0.466 0.000 0.728 920 K HN 0.579 nan 8.250 nan 0.000 0.454 921 F N 1.479 121.303 119.950 -0.209 0.000 2.710 921 F HA 0.174 4.701 4.527 -0.001 0.000 0.298 921 F C 1.640 177.373 175.800 -0.111 0.000 1.137 921 F CA 0.669 58.591 58.000 -0.129 0.000 1.444 921 F CB 0.083 38.944 39.000 -0.231 0.000 1.111 921 F HN 0.434 nan 8.300 nan 0.000 0.580 922 G N 0.955 109.719 108.800 -0.059 0.000 2.568 922 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.222 922 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.222 922 G C -0.502 174.378 174.900 -0.033 0.000 1.321 922 G CA -0.440 44.628 45.100 -0.053 0.000 0.893 922 G HN 0.606 nan 8.290 nan 0.000 0.569 923 N N 0.094 118.788 118.700 -0.011 0.000 2.513 923 N HA 0.387 5.126 4.740 -0.000 0.000 0.268 923 N C 1.361 176.874 175.510 0.005 0.000 1.180 923 N CA 0.142 53.184 53.050 -0.013 0.000 0.948 923 N CB 1.199 39.683 38.487 -0.005 0.000 1.083 923 N HN 0.955 nan 8.380 nan 0.000 0.455 924 L N 2.178 123.378 121.223 -0.038 0.000 2.129 924 L HA -0.182 4.157 4.340 -0.000 0.000 0.212 924 L C 2.277 179.159 176.870 0.020 0.000 1.087 924 L CA 1.725 56.529 54.840 -0.059 0.000 0.757 924 L CB -1.192 40.789 42.059 -0.129 0.000 0.896 924 L HN 0.896 nan 8.230 nan 0.000 0.434 925 S N -1.742 113.978 115.700 0.033 0.000 2.343 925 S HA -0.213 4.257 4.470 -0.000 0.000 0.219 925 S C 1.944 176.567 174.600 0.038 0.000 1.033 925 S CA 1.996 60.226 58.200 0.049 0.000 1.014 925 S CB -0.474 62.775 63.200 0.081 0.000 0.915 925 S HN 0.635 nan 8.310 nan 0.000 0.435 926 T N 0.571 115.154 114.554 0.048 0.000 2.720 926 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 926 T C 1.500 176.220 174.700 0.033 0.000 1.037 926 T CA 1.719 63.842 62.100 0.038 0.000 1.144 926 T CB -0.630 68.268 68.868 0.050 0.000 0.864 926 T HN 0.604 nan 8.240 nan 0.000 0.444 927 Y N 1.765 122.037 120.300 -0.046 0.000 2.145 927 Y HA -0.069 4.481 4.550 -0.000 0.000 0.286 927 Y C 2.015 177.857 175.900 -0.097 0.000 1.145 927 Y CA 1.119 59.182 58.100 -0.062 0.000 1.148 927 Y CB -0.503 37.903 38.460 -0.090 0.000 0.981 927 Y HN 0.117 nan 8.280 nan 0.000 0.507 928 L N -0.298 120.867 121.223 -0.096 0.000 2.131 928 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 928 L C 2.659 179.370 176.870 -0.264 0.000 1.092 928 L CA 1.411 56.128 54.840 -0.205 0.000 0.759 928 L CB -0.512 41.474 42.059 -0.123 0.000 0.903 928 L HN 0.145 nan 8.230 nan 0.000 0.435 929 R N -0.024 120.370 120.500 -0.177 0.000 2.115 929 R HA -0.124 4.215 4.340 -0.000 0.000 0.230 929 R C 2.396 178.585 176.300 -0.183 0.000 1.111 929 R CA 1.528 57.538 56.100 -0.150 0.000 0.976 929 R CB -0.120 30.136 30.300 -0.074 0.000 0.870 929 R HN 0.409 nan 8.270 nan 0.000 0.445 930 S N -0.144 115.418 115.700 -0.230 0.000 2.607 930 S HA 0.059 4.528 4.470 -0.000 0.000 0.224 930 S C 0.961 175.378 174.600 -0.305 0.000 0.969 930 S CA 0.396 58.458 58.200 -0.231 0.000 0.927 930 S CB 0.314 63.390 63.200 -0.207 0.000 0.772 930 S HN 0.075 nan 8.310 nan 0.000 0.533 931 K N 0.796 120.973 120.400 -0.372 0.000 2.438 931 K HA 0.318 4.638 4.320 -0.000 0.000 0.205 931 K C 1.187 177.596 176.600 -0.319 0.000 1.033 931 K CA -0.202 55.858 56.287 -0.378 0.000 1.089 931 K CB 0.113 32.334 32.500 -0.464 0.000 0.857 931 K HN 0.357 nan 8.250 nan 0.000 0.522 932 R N 0.776 121.113 120.500 -0.270 0.000 2.159 932 R HA -0.051 4.289 4.340 -0.000 0.000 0.237 932 R C 0.920 177.135 176.300 -0.141 0.000 1.131 932 R CA 1.224 57.189 56.100 -0.225 0.000 0.982 932 R CB -0.121 30.088 30.300 -0.153 0.000 0.868 932 R HN 0.294 nan 8.270 nan 0.000 0.453 933 N N 0.114 118.719 118.700 -0.159 0.000 2.280 933 N HA 0.002 4.742 4.740 -0.000 0.000 0.192 933 N C -0.442 174.909 175.510 -0.266 0.000 1.109 933 N CA 0.038 53.013 53.050 -0.126 0.000 0.855 933 N CB 0.620 39.059 38.487 -0.078 0.000 0.974 933 N HN 0.146 nan 8.380 nan 0.000 0.482 934 E N 0.802 120.720 120.200 -0.470 0.000 3.896 934 E HA 0.153 4.503 4.350 -0.000 0.000 0.217 934 E C -1.542 174.384 176.600 -1.124 0.000 1.150 934 E CA -0.294 55.411 56.400 -1.158 0.000 1.338 934 E CB 0.526 29.746 29.700 -0.800 0.000 1.242 934 E HN 0.138 nan 8.360 nan 0.000 0.435 935 F N 1.314 120.786 119.950 -0.796 0.000 2.569 935 F HA 0.536 5.063 4.527 -0.000 0.000 0.312 935 F C -1.304 174.467 175.800 -0.049 0.000 1.109 935 F CA -0.943 56.843 58.000 -0.357 0.000 0.919 935 F CB 1.387 40.216 39.000 -0.284 0.000 1.211 935 F HN -0.105 nan 8.300 nan 0.000 0.446 936 V N 3.845 123.138 119.914 -1.034 0.000 2.932 936 V HA 0.523 4.643 4.120 -0.000 0.000 0.307 936 V C -2.460 172.952 176.094 -1.138 0.000 1.147 936 V CA -1.560 60.284 62.300 -0.760 0.000 0.951 936 V CB 1.717 33.203 31.823 -0.563 0.000 1.031 936 V HN 0.575 nan 8.190 nan 0.000 0.426 937 P HA -0.032 nan 4.420 nan 0.000 0.218 937 P C -0.159 177.096 177.300 -0.075 0.000 1.149 937 P CA 1.748 64.712 63.100 -0.227 0.000 0.817 937 P CB -0.073 31.665 31.700 0.064 0.000 0.785 938 Y N -3.747 116.413 120.300 -0.233 0.000 2.713 938 Y HA 0.659 5.209 4.550 -0.000 0.000 0.335 938 Y C -0.638 175.127 175.900 -0.224 0.000 1.222 938 Y CA -1.645 56.377 58.100 -0.131 0.000 1.061 938 Y CB 0.435 38.912 38.460 0.028 0.000 1.314 938 Y HN -0.389 nan 8.280 nan 0.000 0.453 991 A N 3.194 125.937 122.820 -0.127 0.000 2.498 991 A HA 0.674 4.994 4.320 -0.000 0.000 0.239 991 A C -1.531 176.043 177.584 -0.018 0.000 1.068 991 A CA -0.529 51.481 52.037 -0.045 0.000 0.766 991 A CB -0.331 18.618 19.000 -0.086 0.000 1.003 991 A HN 0.976 nan 8.150 nan 0.000 0.497 992 P HA 0.196 nan 4.420 nan 0.000 0.280 992 P C 0.017 177.266 177.300 -0.086 0.000 1.300 992 P CA -0.149 62.917 63.100 -0.056 0.000 0.785 992 P CB 0.965 32.613 31.700 -0.086 0.000 0.874 993 E N 1.891 122.100 120.200 0.016 0.000 2.267 993 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 993 E C 1.103 177.656 176.600 -0.077 0.000 0.998 993 E CA 1.137 57.584 56.400 0.079 0.000 0.830 993 E CB 0.011 29.809 29.700 0.164 0.000 0.751 993 E HN 0.609 nan 8.360 nan 0.000 0.491 994 D N 0.945 121.269 120.400 -0.127 0.000 2.351 994 D HA -0.164 4.476 4.640 -0.000 0.000 0.216 994 D C 1.736 177.853 176.300 -0.305 0.000 0.968 994 D CA 0.366 54.275 54.000 -0.151 0.000 0.899 994 D CB -0.160 40.580 40.800 -0.100 0.000 0.907 994 D HN 0.150 nan 8.370 nan 0.000 0.514 995 L N -0.338 120.553 121.223 -0.553 0.000 2.551 995 L HA -0.013 4.327 4.340 -0.000 0.000 0.228 995 L C 0.271 176.417 176.870 -1.208 0.000 1.153 995 L CA 0.933 55.261 54.840 -0.853 0.000 0.851 995 L CB -0.659 40.743 42.059 -1.096 0.000 0.959 995 L HN -0.022 nan 8.230 nan 0.000 0.451 996 Y N -1.521 118.453 120.300 -0.543 0.000 2.738 996 Y HA 0.336 4.885 4.550 -0.001 0.000 0.249 996 Y C 0.652 176.297 175.900 -0.424 0.000 1.153 996 Y CA -1.464 56.042 58.100 -0.990 0.000 1.165 996 Y CB -0.555 37.458 38.460 -0.745 0.000 1.235 996 Y HN -0.109 nan 8.280 nan 0.000 0.559 997 K N 2.248 122.585 120.400 -0.105 0.000 2.543 997 K HA -0.122 4.198 4.320 -0.000 0.000 0.279 997 K C -0.001 176.714 176.600 0.192 0.000 1.001 997 K CA 1.223 57.541 56.287 0.052 0.000 1.088 997 K CB 0.017 32.541 32.500 0.040 0.000 0.863 997 K HN 0.323 nan 8.250 nan 0.000 0.488 998 D N 1.291 121.804 120.400 0.188 0.000 2.686 998 D HA -0.237 4.403 4.640 -0.000 0.000 0.235 998 D C -0.586 175.879 176.300 0.276 0.000 1.160 998 D CA 1.090 55.211 54.000 0.202 0.000 0.645 998 D CB -0.981 39.917 40.800 0.165 0.000 1.039 998 D HN 0.190 nan 8.370 nan 0.000 0.423 999 F N 0.039 119.970 119.950 -0.031 0.000 2.425 999 F HA 0.451 4.978 4.527 -0.001 0.000 0.331 999 F C 0.985 176.591 175.800 -0.323 0.000 1.085 999 F CA -0.868 57.065 58.000 -0.111 0.000 1.028 999 F CB 1.029 39.991 39.000 -0.063 0.000 1.177 999 F HN -0.139 nan 8.300 nan 0.000 0.487 1000 L N 2.360 123.414 121.223 -0.280 0.000 2.395 1000 L HA 0.486 4.826 4.340 -0.000 0.000 0.269 1000 L C 0.209 176.848 176.870 -0.385 0.000 1.133 1000 L CA -0.223 54.370 54.840 -0.413 0.000 0.812 1000 L CB 1.347 43.352 42.059 -0.089 0.000 1.125 1000 L HN 0.783 nan 8.230 nan 0.000 0.452 1001 T N -1.268 113.133 114.554 -0.255 0.000 2.812 1001 T HA 0.357 4.706 4.350 -0.000 0.000 0.294 1001 T C 0.948 175.740 174.700 0.153 0.000 1.159 1001 T CA -0.904 61.062 62.100 -0.224 0.000 1.008 1001 T CB 1.039 69.894 68.868 -0.022 0.000 1.289 1001 T HN 0.397 nan 8.240 nan 0.000 0.514 1002 L N 0.306 121.635 121.223 0.177 0.000 2.127 1002 L HA -0.084 4.255 4.340 -0.000 0.000 0.211 1002 L C 2.909 179.897 176.870 0.197 0.000 1.089 1002 L CA 1.899 56.924 54.840 0.307 0.000 0.757 1002 L CB -0.450 41.795 42.059 0.309 0.000 0.899 1002 L HN 0.896 nan 8.230 nan 0.000 0.434 1003 E N -0.507 119.770 120.200 0.128 0.000 2.077 1003 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 1003 E C 2.052 178.595 176.600 -0.094 0.000 0.989 1003 E CA 1.437 57.846 56.400 0.015 0.000 0.800 1003 E CB 0.044 29.721 29.700 -0.039 0.000 0.746 1003 E HN 0.534 nan 8.360 nan 0.000 0.452 1004 H N 0.382 119.343 119.070 -0.181 0.000 2.319 1004 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 1004 H C 2.139 177.072 175.328 -0.658 0.000 1.092 1004 H CA 1.781 57.540 56.048 -0.481 0.000 1.302 1004 H CB -0.224 29.331 29.762 -0.346 0.000 1.373 1004 H HN 0.158 nan 8.280 nan 0.000 0.497 1005 L N -0.160 120.975 121.223 -0.146 0.000 2.012 1005 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 1005 L C 2.232 179.058 176.870 -0.073 0.000 1.073 1005 L CA 1.331 56.029 54.840 -0.237 0.000 0.748 1005 L CB -0.526 41.207 42.059 -0.543 0.000 0.891 1005 L HN 0.292 nan 8.230 nan 0.000 0.431 1006 I N -0.814 119.835 120.570 0.131 0.000 2.315 1006 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 1006 I C 2.863 179.079 176.117 0.166 0.000 1.117 1006 I CA 0.889 62.342 61.300 0.256 0.000 1.404 1006 I CB -0.417 37.694 38.000 0.185 0.000 1.071 1006 I HN 0.438 nan 8.210 nan 0.000 0.419 1007 C N 0.625 119.930 119.300 0.008 0.000 2.446 1007 C HA -0.210 4.250 4.460 -0.000 0.000 0.277 1007 C C 2.891 177.980 174.990 0.165 0.000 1.275 1007 C CA 0.743 59.779 59.018 0.031 0.000 1.727 1007 C CB -0.901 26.733 27.740 -0.177 0.000 2.010 1007 C HN 0.450 nan 8.230 nan 0.000 0.486 1008 Y N 1.656 122.035 120.300 0.130 0.000 2.181 1008 Y HA -0.093 4.457 4.550 -0.001 0.000 0.288 1008 Y C 2.933 178.933 175.900 0.166 0.000 1.146 1008 Y CA 1.687 59.849 58.100 0.104 0.000 1.164 1008 Y CB -1.258 37.224 38.460 0.038 0.000 0.982 1008 Y HN 0.315 nan 8.280 nan 0.000 0.515 1009 S N 0.053 115.972 115.700 0.365 0.000 2.356 1009 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 1009 S C 1.869 176.765 174.600 0.493 0.000 1.032 1009 S CA 1.344 59.785 58.200 0.402 0.000 1.005 1009 S CB -0.832 62.620 63.200 0.421 0.000 0.867 1009 S HN 0.427 nan 8.310 nan 0.000 0.449 1010 F N 2.548 122.650 119.950 0.255 0.000 2.069 1010 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 1010 F C 2.414 178.327 175.800 0.188 0.000 1.113 1010 F CA 1.643 59.763 58.000 0.200 0.000 1.214 1010 F CB -0.872 38.200 39.000 0.121 0.000 0.978 1010 F HN 0.190 nan 8.300 nan 0.000 0.474 1011 Q N -0.352 119.516 119.800 0.115 0.000 2.096 1011 Q HA -0.192 4.147 4.340 -0.000 0.000 0.204 1011 Q C 2.271 178.273 176.000 0.003 0.000 0.982 1011 Q CA 2.092 57.888 55.803 -0.012 0.000 0.850 1011 Q CB -0.577 28.232 28.738 0.119 0.000 0.901 1011 Q HN 0.370 nan 8.270 nan 0.000 0.422 1012 V N 0.814 120.813 119.914 0.142 0.000 2.515 1012 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 1012 V C 2.220 178.367 176.094 0.089 0.000 1.058 1012 V CA 1.600 64.002 62.300 0.169 0.000 1.064 1012 V CB -0.928 31.095 31.823 0.334 0.000 0.675 1012 V HN 0.372 nan 8.190 nan 0.000 0.461 1013 A N -0.071 122.816 122.820 0.112 0.000 1.873 1013 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 1013 A C 2.321 179.774 177.584 -0.219 0.000 1.186 1013 A CA 1.822 53.793 52.037 -0.110 0.000 0.616 1013 A CB -0.400 18.607 19.000 0.011 0.000 0.823 1013 A HN 0.507 nan 8.150 nan 0.000 0.442 1014 K N -0.786 119.457 120.400 -0.262 0.000 2.057 1014 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 1014 K C 2.115 178.513 176.600 -0.337 0.000 1.049 1014 K CA 1.084 57.211 56.287 -0.266 0.000 0.931 1014 K CB -0.437 31.893 32.500 -0.283 0.000 0.714 1014 K HN 0.477 nan 8.250 nan 0.000 0.440 1015 G N 1.088 109.685 108.800 -0.338 0.000 2.418 1015 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.217 1015 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.217 1015 G C 1.443 176.112 174.900 -0.385 0.000 1.158 1015 G CA 0.584 45.419 45.100 -0.443 0.000 0.771 1015 G HN 0.065 nan 8.290 nan 0.000 0.545 1016 M N 0.493 119.810 119.600 -0.472 0.000 2.175 1016 M HA 0.031 4.511 4.480 -0.000 0.000 0.264 1016 M C 2.244 178.165 176.300 -0.633 0.000 1.063 1016 M CA 1.035 55.862 55.300 -0.788 0.000 1.119 1016 M CB -1.041 30.523 32.600 -1.728 0.000 1.377 1016 M HN 0.484 nan 8.290 nan 0.000 0.415 1017 E N -0.318 119.642 120.200 -0.400 0.000 2.110 1017 E HA -0.236 4.113 4.350 -0.000 0.000 0.193 1017 E C 1.982 178.500 176.600 -0.138 0.000 0.988 1017 E CA 1.128 57.443 56.400 -0.141 0.000 0.804 1017 E CB -0.173 29.497 29.700 -0.050 0.000 0.745 1017 E HN 0.372 nan 8.360 nan 0.000 0.458 1018 F N 1.120 120.859 119.950 -0.352 0.000 2.113 1018 F HA -0.131 4.395 4.527 -0.001 0.000 0.297 1018 F C 1.890 177.520 175.800 -0.285 0.000 1.103 1018 F CA 1.386 59.184 58.000 -0.337 0.000 1.248 1018 F CB -0.195 38.422 39.000 -0.637 0.000 0.999 1018 F HN -0.011 nan 8.300 nan 0.000 0.475 1019 L N -0.061 120.978 121.223 -0.307 0.000 2.027 1019 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 1019 L C 2.828 179.520 176.870 -0.297 0.000 1.074 1019 L CA 1.178 55.787 54.840 -0.385 0.000 0.745 1019 L CB -1.280 40.529 42.059 -0.417 0.000 0.898 1019 L HN 0.260 nan 8.230 nan 0.000 0.433 1020 A N 0.323 123.013 122.820 -0.217 0.000 1.908 1020 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 1020 A C 2.442 179.968 177.584 -0.098 0.000 1.181 1020 A CA 1.989 53.974 52.037 -0.086 0.000 0.627 1020 A CB -0.773 18.252 19.000 0.043 0.000 0.818 1020 A HN 0.534 nan 8.150 nan 0.000 0.445 1021 S N -0.750 114.858 115.700 -0.152 0.000 2.537 1021 S HA -0.056 4.413 4.470 -0.000 0.000 0.240 1021 S C 1.302 175.799 174.600 -0.171 0.000 0.981 1021 S CA 0.978 59.094 58.200 -0.141 0.000 0.948 1021 S CB -0.295 62.813 63.200 -0.153 0.000 0.759 1021 S HN 0.601 nan 8.310 nan 0.000 0.531 1022 R N 0.494 120.865 120.500 -0.214 0.000 2.613 1022 R HA 0.340 4.680 4.340 -0.000 0.000 0.361 1022 R C -0.250 176.013 176.300 -0.062 0.000 1.072 1022 R CA -0.265 55.739 56.100 -0.161 0.000 1.089 1022 R CB 0.049 30.187 30.300 -0.271 0.000 1.343 1022 R HN 0.279 nan 8.270 nan 0.000 0.571 1023 K N -0.425 119.942 120.400 -0.055 0.000 3.160 1023 K HA -0.209 4.111 4.320 -0.000 0.000 0.280 1023 K C -0.605 175.981 176.600 -0.023 0.000 1.154 1023 K CA 0.641 56.916 56.287 -0.021 0.000 0.822 1023 K CB -1.824 30.672 32.500 -0.005 0.000 1.239 1023 K HN 0.278 nan 8.250 nan 0.000 0.489 1024 C N 1.139 120.405 119.300 -0.057 0.000 2.295 1024 C HA 0.550 5.010 4.460 -0.000 0.000 0.331 1024 C C 0.275 175.250 174.990 -0.026 0.000 1.280 1024 C CA -0.826 58.156 59.018 -0.060 0.000 1.746 1024 C CB -0.189 27.464 27.740 -0.145 0.000 2.328 1024 C HN 0.316 nan 8.230 nan 0.000 0.521 1025 I N 6.982 127.574 120.570 0.038 0.000 2.339 1025 I HA 0.209 4.378 4.170 -0.000 0.000 0.290 1025 I C 1.389 177.604 176.117 0.163 0.000 0.994 1025 I CA -0.431 60.941 61.300 0.119 0.000 1.191 1025 I CB 1.036 39.127 38.000 0.150 0.000 1.343 1025 I HN 0.805 nan 8.210 nan 0.000 0.458 1026 H N 7.613 126.767 119.070 0.140 0.000 2.290 1026 H HA -0.099 4.456 4.556 -0.000 0.000 0.298 1026 H C 1.088 176.540 175.328 0.207 0.000 1.087 1026 H CA 2.198 58.363 56.048 0.195 0.000 1.291 1026 H CB 0.429 30.302 29.762 0.185 0.000 1.369 1026 H HN 0.632 nan 8.280 nan 0.000 0.492 1027 R N -1.043 119.754 120.500 0.495 0.000 3.653 1027 R HA -0.187 4.153 4.340 -0.000 0.000 0.485 1027 R C -0.355 176.218 176.300 0.456 0.000 0.840 1027 R CA 1.239 57.630 56.100 0.486 0.000 1.409 1027 R CB -1.681 28.745 30.300 0.210 0.000 2.089 1027 R HN 0.399 nan 8.270 nan 0.000 0.482 1028 D N 0.025 120.714 120.400 0.483 0.000 3.629 1028 D HA 0.123 4.762 4.640 -0.000 0.000 0.306 1028 D C -1.242 174.954 176.300 -0.174 0.000 1.431 1028 D CA -0.416 53.705 54.000 0.202 0.000 0.748 1028 D CB 0.329 41.242 40.800 0.189 0.000 1.315 1028 D HN 0.051 nan 8.370 nan 0.000 0.667 1029 L N 1.766 122.818 121.223 -0.285 0.000 2.456 1029 L HA 0.657 4.996 4.340 -0.000 0.000 0.277 1029 L C -0.375 176.460 176.870 -0.058 0.000 1.124 1029 L CA 0.395 54.999 54.840 -0.394 0.000 0.880 1029 L CB -0.010 42.023 42.059 -0.043 0.000 1.192 1029 L HN 0.281 nan 8.230 nan 0.000 0.463 1030 A N 3.944 126.670 122.820 -0.156 0.000 2.610 1030 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 1030 A C 0.639 178.223 177.584 -0.001 0.000 1.086 1030 A CA -0.153 51.825 52.037 -0.097 0.000 0.677 1030 A CB 0.467 18.905 19.000 -0.937 0.000 1.278 1030 A HN 0.901 nan 8.150 nan 0.000 0.414 1031 A N 0.598 123.502 122.820 0.139 0.000 1.948 1031 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 1031 A C 1.942 179.537 177.584 0.018 0.000 1.177 1031 A CA 2.132 54.224 52.037 0.092 0.000 0.636 1031 A CB -0.674 18.416 19.000 0.149 0.000 0.815 1031 A HN 1.044 nan 8.150 nan 0.000 0.449 1032 R N -0.846 119.636 120.500 -0.030 0.000 2.241 1032 R HA -0.024 4.315 4.340 -0.000 0.000 0.224 1032 R C 0.338 176.613 176.300 -0.041 0.000 1.101 1032 R CA 1.442 57.514 56.100 -0.046 0.000 0.995 1032 R CB -0.465 29.780 30.300 -0.092 0.000 0.870 1032 R HN 0.371 nan 8.270 nan 0.000 0.463 1033 N N 0.593 119.271 118.700 -0.037 0.000 2.235 1033 N HA 0.149 4.889 4.740 -0.000 0.000 0.209 1033 N C -0.598 174.945 175.510 0.055 0.000 1.122 1033 N CA 0.143 53.207 53.050 0.023 0.000 0.845 1033 N CB 0.646 39.176 38.487 0.071 0.000 1.004 1033 N HN 0.134 nan 8.380 nan 0.000 0.499 1034 I N 1.848 122.430 120.570 0.019 0.000 2.378 1034 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 1034 I C 0.158 176.257 176.117 -0.030 0.000 0.992 1034 I CA -0.572 60.736 61.300 0.012 0.000 1.154 1034 I CB 1.464 39.466 38.000 0.002 0.000 1.315 1034 I HN -0.239 nan 8.210 nan 0.000 0.448 1035 L N 5.892 127.092 121.223 -0.038 0.000 2.331 1035 L HA 0.555 4.895 4.340 -0.000 0.000 0.275 1035 L C -0.628 176.180 176.870 -0.103 0.000 1.022 1035 L CA -1.028 53.768 54.840 -0.073 0.000 0.812 1035 L CB 2.235 44.249 42.059 -0.074 0.000 1.257 1035 L HN 0.318 nan 8.230 nan 0.000 0.435 1036 L N 1.240 122.389 121.223 -0.124 0.000 2.305 1036 L HA 0.523 4.862 4.340 -0.000 0.000 0.284 1036 L C -0.131 176.758 176.870 0.031 0.000 1.013 1036 L CA 0.450 55.202 54.840 -0.147 0.000 0.819 1036 L CB 1.648 43.476 42.059 -0.384 0.000 1.227 1036 L HN 0.563 nan 8.230 nan 0.000 0.417 1037 S N 2.235 117.965 115.700 0.050 0.000 2.718 1037 S HA 0.510 4.980 4.470 -0.000 0.000 0.292 1037 S C -0.513 174.256 174.600 0.281 0.000 1.125 1037 S CA -0.767 57.513 58.200 0.133 0.000 1.013 1037 S CB 0.821 64.049 63.200 0.046 0.000 1.192 1037 S HN 0.597 nan 8.310 nan 0.000 0.535 1038 E N 1.468 121.825 120.200 0.261 0.000 2.404 1038 E HA 0.085 4.434 4.350 -0.000 0.000 0.261 1038 E C -0.315 176.369 176.600 0.140 0.000 1.074 1038 E CA 0.230 56.803 56.400 0.288 0.000 0.917 1038 E CB 0.229 30.042 29.700 0.189 0.000 0.965 1038 E HN 0.490 nan 8.360 nan 0.000 0.433 1039 K N 1.660 122.126 120.400 0.110 0.000 3.071 1039 K HA -0.265 4.055 4.320 -0.000 0.000 0.265 1039 K C -0.609 176.023 176.600 0.054 0.000 1.060 1039 K CA 0.813 57.140 56.287 0.067 0.000 0.767 1039 K CB -1.630 30.907 32.500 0.061 0.000 1.241 1039 K HN 0.714 nan 8.250 nan 0.000 0.486 1040 N N -1.400 117.324 118.700 0.040 0.000 2.721 1040 N HA -0.190 4.549 4.740 -0.000 0.000 0.249 1040 N C -0.726 174.873 175.510 0.148 0.000 1.072 1040 N CA 1.045 54.167 53.050 0.119 0.000 0.710 1040 N CB -0.501 38.083 38.487 0.162 0.000 0.993 1040 N HN 0.145 nan 8.380 nan 0.000 0.547 1041 V N 0.923 120.882 119.914 0.075 0.000 2.383 1041 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 1041 V C 0.719 176.832 176.094 0.032 0.000 1.036 1041 V CA -0.804 61.537 62.300 0.068 0.000 0.889 1041 V CB 1.289 33.140 31.823 0.047 0.000 0.985 1041 V HN 0.160 nan 8.190 nan 0.000 0.459 1042 V N 3.261 123.203 119.914 0.046 0.000 2.716 1042 V HA 0.735 4.855 4.120 -0.000 0.000 0.304 1042 V C -0.369 175.734 176.094 0.014 0.000 1.053 1042 V CA -0.902 61.394 62.300 -0.008 0.000 0.984 1042 V CB 1.512 33.324 31.823 -0.019 0.000 1.021 1042 V HN 0.837 nan 8.190 nan 0.000 0.467 1043 K N 3.294 123.697 120.400 0.004 0.000 2.468 1043 K HA 0.652 4.972 4.320 -0.000 0.000 0.252 1043 K C -1.276 175.360 176.600 0.061 0.000 0.932 1043 K CA -0.638 55.667 56.287 0.029 0.000 0.794 1043 K CB 2.692 35.204 32.500 0.020 0.000 1.241 1043 K HN 0.663 nan 8.250 nan 0.000 0.428 1044 I N 2.573 123.206 120.570 0.104 0.000 2.428 1044 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 1044 I C 0.319 176.606 176.117 0.283 0.000 1.019 1044 I CA -0.425 60.995 61.300 0.199 0.000 1.351 1044 I CB 0.641 38.764 38.000 0.204 0.000 1.412 1044 I HN 0.748 nan 8.210 nan 0.000 0.513 1045 C N 2.234 121.702 119.300 0.279 0.000 3.291 1045 C HA 0.512 4.972 4.460 -0.000 0.000 0.316 1045 C C -0.500 174.494 174.990 0.007 0.000 1.391 1045 C CA -0.800 58.275 59.018 0.094 0.000 1.394 1045 C CB 1.798 29.538 27.740 -0.001 0.000 1.744 1045 C HN 0.903 nan 8.230 nan 0.000 0.461 1046 D N 0.641 120.857 120.400 -0.308 0.000 2.723 1046 D HA -0.139 4.500 4.640 -0.000 0.000 0.236 1046 D C -0.378 175.689 176.300 -0.388 0.000 1.138 1046 D CA 1.724 55.544 54.000 -0.299 0.000 0.676 1046 D CB -1.253 39.497 40.800 -0.082 0.000 1.069 1046 D HN 0.768 nan 8.370 nan 0.000 0.430 1047 F N -2.071 117.598 119.950 -0.467 0.000 2.403 1047 F HA 0.622 5.149 4.527 -0.001 0.000 0.326 1047 F C 1.541 177.142 175.800 -0.331 0.000 1.081 1047 F CA -0.773 56.763 58.000 -0.774 0.000 1.041 1047 F CB 0.757 39.299 39.000 -0.762 0.000 1.234 1047 F HN 0.001 nan 8.300 nan 0.000 0.503 1048 G N 1.460 110.269 108.800 0.015 0.000 2.305 1048 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.287 1048 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.287 1048 G C -0.612 174.247 174.900 -0.068 0.000 1.036 1048 G CA 0.433 45.543 45.100 0.016 0.000 0.887 1048 G HN 0.703 nan 8.290 nan 0.000 0.505 1068 P HA 0.104 nan 4.420 nan 0.000 0.237 1068 P C 1.509 179.026 177.300 0.362 0.000 1.178 1068 P CA 0.500 63.756 63.100 0.260 0.000 0.766 1068 P CB 0.358 32.123 31.700 0.109 0.000 0.876 1069 L N -0.295 121.065 121.223 0.229 0.000 2.127 1069 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 1069 L C 2.017 179.044 176.870 0.263 0.000 1.089 1069 L CA 1.535 56.480 54.840 0.175 0.000 0.757 1069 L CB -0.687 41.430 42.059 0.096 0.000 0.899 1069 L HN 0.042 nan 8.230 nan 0.000 0.434 1070 K N -1.030 119.547 120.400 0.295 0.000 2.360 1070 K HA -0.170 4.149 4.320 -0.000 0.000 0.201 1070 K C 1.588 178.302 176.600 0.189 0.000 1.046 1070 K CA 1.101 57.499 56.287 0.184 0.000 0.945 1070 K CB -0.048 32.390 32.500 -0.103 0.000 0.750 1070 K HN 0.483 nan 8.250 nan 0.000 0.464 1071 W N 0.299 121.750 121.300 0.251 0.000 3.103 1071 W HA 0.244 4.904 4.660 -0.000 0.000 0.325 1071 W C 0.141 176.857 176.519 0.328 0.000 1.170 1071 W CA -0.478 57.052 57.345 0.308 0.000 1.712 1071 W CB 0.294 29.890 29.460 0.226 0.000 1.068 1071 W HN -0.023 nan 8.180 nan 0.000 0.592 1072 M N 0.913 120.724 119.600 0.353 0.000 2.211 1072 M HA 0.357 4.837 4.480 -0.000 0.000 0.356 1072 M C 0.621 176.700 176.300 -0.367 0.000 1.216 1072 M CA -0.138 55.190 55.300 0.045 0.000 1.134 1072 M CB 1.013 33.586 32.600 -0.045 0.000 1.564 1072 M HN -0.264 nan 8.290 nan 0.000 0.463 1073 A N 4.688 127.143 122.820 -0.608 0.000 2.425 1073 A HA 0.297 4.617 4.320 -0.000 0.000 0.242 1073 A C -1.766 175.333 177.584 -0.808 0.000 1.077 1073 A CA -1.254 50.041 52.037 -1.237 0.000 0.781 1073 A CB -0.340 18.322 19.000 -0.563 0.000 1.020 1073 A HN 0.627 nan 8.150 nan 0.000 0.494 1074 P HA -0.253 nan 4.420 nan 0.000 0.216 1074 P C 1.405 178.675 177.300 -0.051 0.000 1.157 1074 P CA 1.861 64.778 63.100 -0.305 0.000 0.880 1074 P CB 0.069 31.616 31.700 -0.256 0.000 0.791 1075 E N -0.969 119.151 120.200 -0.133 0.000 2.153 1075 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 1075 E C 1.511 178.043 176.600 -0.113 0.000 0.988 1075 E CA 1.691 58.057 56.400 -0.057 0.000 0.811 1075 E CB -1.759 27.904 29.700 -0.062 0.000 0.746 1075 E HN 0.177 nan 8.360 nan 0.000 0.466 1076 T N 1.736 116.143 114.554 -0.245 0.000 2.777 1076 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 1076 T C 2.104 176.633 174.700 -0.284 0.000 1.040 1076 T CA 1.263 63.151 62.100 -0.353 0.000 1.141 1076 T CB -0.148 68.396 68.868 -0.541 0.000 0.868 1076 T HN 0.138 nan 8.240 nan 0.000 0.444 1077 I N 0.067 120.440 120.570 -0.327 0.000 2.133 1077 I HA -0.091 4.079 4.170 -0.000 0.000 0.238 1077 I C 1.920 177.774 176.117 -0.439 0.000 1.074 1077 I CA 1.522 62.559 61.300 -0.439 0.000 1.342 1077 I CB -0.326 37.244 38.000 -0.717 0.000 1.053 1077 I HN 0.170 nan 8.210 nan 0.000 0.404 1078 F N 0.424 120.299 119.950 -0.126 0.000 2.293 1078 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 1078 F C 1.884 177.645 175.800 -0.066 0.000 1.089 1078 F CA 0.969 58.914 58.000 -0.091 0.000 1.377 1078 F CB -0.273 38.664 39.000 -0.104 0.000 1.051 1078 F HN 0.106 nan 8.300 nan 0.000 0.511 1079 D N -0.749 119.699 120.400 0.080 0.000 2.449 1079 D HA 0.118 4.757 4.640 -0.000 0.000 0.210 1079 D C 0.532 176.847 176.300 0.026 0.000 1.094 1079 D CA 0.110 54.139 54.000 0.047 0.000 0.846 1079 D CB 0.217 41.040 40.800 0.037 0.000 1.003 1079 D HN 0.109 nan 8.370 nan 0.000 0.504 1080 R N 0.015 120.510 120.500 -0.007 0.000 3.656 1080 R HA -0.114 4.226 4.340 -0.000 0.000 0.297 1080 R C -0.627 175.738 176.300 0.107 0.000 1.166 1080 R CA 0.067 56.195 56.100 0.048 0.000 0.799 1080 R CB -2.301 28.053 30.300 0.091 0.000 1.285 1080 R HN 0.035 nan 8.270 nan 0.000 0.477 1081 V N 1.523 121.438 119.914 0.002 0.000 2.407 1081 V HA 0.311 4.431 4.120 -0.000 0.000 0.278 1081 V C -0.183 175.892 176.094 -0.032 0.000 1.037 1081 V CA -0.177 62.154 62.300 0.051 0.000 0.900 1081 V CB 0.985 32.819 31.823 0.018 0.000 0.983 1081 V HN 0.072 nan 8.190 nan 0.000 0.459 1082 Y N 3.333 123.657 120.300 0.040 0.000 2.328 1082 Y HA 0.603 5.153 4.550 -0.000 0.000 0.333 1082 Y C 0.662 176.602 175.900 0.068 0.000 0.958 1082 Y CA -0.588 57.550 58.100 0.062 0.000 1.167 1082 Y CB 1.962 40.463 38.460 0.068 0.000 1.151 1082 Y HN 0.764 nan 8.280 nan 0.000 0.470 1083 T N -1.393 113.268 114.554 0.178 0.000 2.831 1083 T HA 0.507 4.857 4.350 -0.000 0.000 0.287 1083 T C 0.893 175.696 174.700 0.171 0.000 1.070 1083 T CA -0.795 61.392 62.100 0.146 0.000 1.010 1083 T CB 0.940 69.864 68.868 0.094 0.000 1.264 1083 T HN 0.461 nan 8.240 nan 0.000 0.532 1084 I N 0.478 121.139 120.570 0.151 0.000 2.394 1084 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 1084 I C 2.564 178.788 176.117 0.178 0.000 1.136 1084 I CA 1.228 62.646 61.300 0.197 0.000 1.425 1084 I CB -0.406 37.691 38.000 0.162 0.000 1.079 1084 I HN 0.625 nan 8.210 nan 0.000 0.425 1085 Q N 0.614 120.479 119.800 0.108 0.000 2.167 1085 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 1085 Q C 2.363 178.454 176.000 0.151 0.000 0.970 1085 Q CA 1.781 57.631 55.803 0.078 0.000 0.855 1085 Q CB -0.316 28.455 28.738 0.055 0.000 0.911 1085 Q HN 0.575 nan 8.270 nan 0.000 0.438 1086 S N -0.014 115.782 115.700 0.160 0.000 2.453 1086 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 1086 S C 1.223 176.004 174.600 0.301 0.000 1.005 1086 S CA 0.926 59.232 58.200 0.176 0.000 0.949 1086 S CB -0.033 63.188 63.200 0.037 0.000 0.774 1086 S HN 0.188 nan 8.310 nan 0.000 0.510 1087 D N 1.449 122.047 120.400 0.330 0.000 2.224 1087 D HA 0.054 4.693 4.640 -0.000 0.000 0.205 1087 D C 1.973 178.583 176.300 0.516 0.000 0.965 1087 D CA 0.510 54.782 54.000 0.453 0.000 0.852 1087 D CB -0.110 40.998 40.800 0.513 0.000 0.947 1087 D HN 0.304 nan 8.370 nan 0.000 0.494 1088 V N 0.888 120.965 119.914 0.273 0.000 2.358 1088 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 1088 V C 2.230 178.533 176.094 0.349 0.000 1.047 1088 V CA 1.145 63.476 62.300 0.051 0.000 1.035 1088 V CB -0.470 31.222 31.823 -0.219 0.000 0.658 1088 V HN 0.398 nan 8.190 nan 0.000 0.452 1089 W N 1.230 122.676 121.300 0.244 0.000 2.318 1089 W HA -0.240 4.420 4.660 -0.001 0.000 0.313 1089 W C 2.450 179.245 176.519 0.460 0.000 1.221 1089 W CA 2.255 59.821 57.345 0.368 0.000 1.266 1089 W CB -0.583 29.036 29.460 0.263 0.000 1.150 1089 W HN 0.325 nan 8.180 nan 0.000 0.496 1090 S N 0.697 116.828 115.700 0.718 0.000 2.382 1090 S HA -0.231 4.238 4.470 -0.000 0.000 0.228 1090 S C 1.539 176.472 174.600 0.555 0.000 1.027 1090 S CA 1.567 60.157 58.200 0.651 0.000 0.991 1090 S CB -1.051 62.492 63.200 0.572 0.000 0.823 1090 S HN 0.322 nan 8.310 nan 0.000 0.469 1091 F N 2.608 122.794 119.950 0.394 0.000 2.202 1091 F HA -0.047 4.480 4.527 -0.000 0.000 0.301 1091 F C 2.184 178.134 175.800 0.249 0.000 1.082 1091 F CA 1.079 59.286 58.000 0.344 0.000 1.313 1091 F CB -0.878 38.352 39.000 0.384 0.000 1.024 1091 F HN 0.214 nan 8.300 nan 0.000 0.495 1092 G N -0.253 108.686 108.800 0.233 0.000 2.421 1092 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 1092 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 1092 G C 1.713 176.775 174.900 0.271 0.000 1.171 1092 G CA 1.161 46.227 45.100 -0.056 0.000 0.775 1092 G HN 0.316 nan 8.290 nan 0.000 0.543 1093 V N 0.762 120.958 119.914 0.470 0.000 2.515 1093 V HA -0.095 4.025 4.120 -0.000 0.000 0.250 1093 V C 2.628 178.887 176.094 0.275 0.000 1.058 1093 V CA 1.427 63.885 62.300 0.263 0.000 1.064 1093 V CB -0.367 31.372 31.823 -0.139 0.000 0.675 1093 V HN 0.341 nan 8.190 nan 0.000 0.461 1094 L N -0.274 121.113 121.223 0.273 0.000 2.056 1094 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 1094 L C 2.171 179.108 176.870 0.112 0.000 1.078 1094 L CA 1.757 56.732 54.840 0.225 0.000 0.749 1094 L CB -0.545 41.583 42.059 0.115 0.000 0.901 1094 L HN 0.183 nan 8.230 nan 0.000 0.433 1095 L N -1.959 119.249 121.223 -0.025 0.000 2.012 1095 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 1095 L C 2.443 179.501 176.870 0.312 0.000 1.073 1095 L CA 1.965 56.843 54.840 0.063 0.000 0.748 1095 L CB -0.823 41.186 42.059 -0.083 0.000 0.891 1095 L HN 0.497 nan 8.230 nan 0.000 0.431 1096 W N 1.315 122.687 121.300 0.119 0.000 2.338 1096 W HA -0.212 4.447 4.660 -0.001 0.000 0.304 1096 W C 2.482 179.083 176.519 0.136 0.000 1.212 1096 W CA 1.761 59.205 57.345 0.165 0.000 1.264 1096 W CB 0.012 29.585 29.460 0.188 0.000 1.142 1096 W HN 0.104 nan 8.180 nan 0.000 0.512 1097 E N 0.010 120.482 120.200 0.454 0.000 2.058 1097 E HA -0.272 4.077 4.350 -0.000 0.000 0.194 1097 E C 2.111 178.735 176.600 0.040 0.000 0.997 1097 E CA 1.970 58.543 56.400 0.289 0.000 0.801 1097 E CB -0.542 29.360 29.700 0.337 0.000 0.746 1097 E HN 0.359 nan 8.360 nan 0.000 0.450 1098 I N 0.130 120.718 120.570 0.031 0.000 2.163 1098 I HA -0.253 3.916 4.170 -0.000 0.000 0.243 1098 I C 1.576 177.478 176.117 -0.358 0.000 1.085 1098 I CA 1.230 62.438 61.300 -0.154 0.000 1.347 1098 I CB -0.198 37.693 38.000 -0.182 0.000 1.044 1098 I HN 0.043 nan 8.210 nan 0.000 0.408 1099 F N 0.572 120.452 119.950 -0.117 0.000 2.769 1099 F HA 0.003 4.529 4.527 -0.001 0.000 0.304 1099 F C 2.003 177.659 175.800 -0.241 0.000 1.158 1099 F CA 0.234 58.144 58.000 -0.151 0.000 1.398 1099 F CB -0.273 38.664 39.000 -0.104 0.000 1.094 1099 F HN 0.077 nan 8.300 nan 0.000 0.553 1100 S N -1.359 114.179 115.700 -0.270 0.000 2.603 1100 S HA 0.212 4.682 4.470 -0.000 0.000 0.232 1100 S C 0.595 175.067 174.600 -0.212 0.000 1.016 1100 S CA -0.220 57.769 58.200 -0.353 0.000 0.976 1100 S CB -0.250 62.409 63.200 -0.901 0.000 0.921 1100 S HN 0.242 nan 8.310 nan 0.000 0.516 1101 L N 1.336 122.367 121.223 -0.320 0.000 3.601 1101 L HA -0.218 4.122 4.340 -0.000 0.000 0.469 1101 L C 1.135 177.876 176.870 -0.213 0.000 1.294 1101 L CA 0.369 54.973 54.840 -0.394 0.000 0.829 1101 L CB -1.922 39.703 42.059 -0.725 0.000 1.628 1101 L HN 0.797 nan 8.230 nan 0.000 0.868 1102 G N -1.545 107.186 108.800 -0.115 0.000 2.157 1102 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.239 1102 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.239 1102 G C 0.456 175.384 174.900 0.047 0.000 0.982 1102 G CA 0.171 45.258 45.100 -0.021 0.000 0.650 1102 G HN 1.365 nan 8.290 nan 0.000 0.527 1103 A N -0.084 122.763 122.820 0.044 0.000 2.366 1103 A HA 0.729 5.049 4.320 -0.000 0.000 0.249 1103 A C 0.918 178.688 177.584 0.311 0.000 1.084 1103 A CA 1.015 53.138 52.037 0.142 0.000 0.794 1103 A CB 0.691 19.740 19.000 0.082 0.000 1.034 1103 A HN 1.427 nan 8.150 nan 0.000 0.491 1104 S N 1.870 117.733 115.700 0.272 0.000 2.513 1104 S HA 0.496 4.966 4.470 -0.000 0.000 0.276 1104 S C -2.255 172.437 174.600 0.153 0.000 1.254 1104 S CA -1.450 56.885 58.200 0.226 0.000 1.053 1104 S CB 0.352 63.642 63.200 0.151 0.000 0.958 1104 S HN 0.581 nan 8.310 nan 0.000 0.491 1105 P HA 0.117 nan 4.420 nan 0.000 0.271 1105 P C -0.995 175.972 177.300 -0.555 0.000 1.218 1105 P CA 0.063 62.679 63.100 -0.806 0.000 0.780 1105 P CB -0.058 31.012 31.700 -1.049 0.000 0.901 1106 Y N -1.296 118.643 120.300 -0.603 0.000 3.057 1106 Y HA -0.151 4.398 4.550 -0.000 0.000 0.192 1106 Y C -1.525 174.259 175.900 -0.194 0.000 1.448 1106 Y CA -0.230 57.666 58.100 -0.341 0.000 1.065 1106 Y CB -2.840 35.422 38.460 -0.330 0.000 1.369 1106 Y HN 0.411 nan 8.280 nan 0.000 0.460 1107 P HA 0.187 nan 4.420 nan 0.000 0.265 1107 P C 1.253 178.575 177.300 0.036 0.000 1.193 1107 P CA 1.609 64.734 63.100 0.043 0.000 0.765 1107 P CB 1.314 33.075 31.700 0.101 0.000 0.823 1108 G N 1.671 110.484 108.800 0.021 0.000 2.257 1108 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.267 1108 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.267 1108 G C 0.130 175.028 174.900 -0.002 0.000 0.984 1108 G CA 0.204 45.312 45.100 0.013 0.000 0.626 1108 G HN 0.563 nan 8.290 nan 0.000 0.540 1109 V N 1.383 121.288 119.914 -0.014 0.000 2.583 1109 V HA 0.434 4.554 4.120 -0.000 0.000 0.287 1109 V C 0.849 176.870 176.094 -0.122 0.000 1.051 1109 V CA -0.090 62.182 62.300 -0.045 0.000 1.010 1109 V CB 1.652 33.454 31.823 -0.034 0.000 0.988 1109 V HN 0.436 nan 8.190 nan 0.000 0.478 1110 K N 4.097 124.440 120.400 -0.096 0.000 2.174 1110 K HA 0.377 4.696 4.320 -0.000 0.000 0.275 1110 K C -0.624 175.857 176.600 -0.199 0.000 1.015 1110 K CA -0.722 55.497 56.287 -0.113 0.000 0.933 1110 K CB 0.744 33.215 32.500 -0.048 0.000 1.025 1110 K HN 0.459 nan 8.250 nan 0.000 0.463 1111 I N 5.926 126.349 120.570 -0.246 0.000 2.241 1111 I HA 0.100 4.270 4.170 -0.000 0.000 0.294 1111 I C -0.157 175.915 176.117 -0.076 0.000 1.145 1111 I CA -0.178 60.933 61.300 -0.315 0.000 1.261 1111 I CB -0.870 36.919 38.000 -0.351 0.000 1.475 1111 I HN 0.726 nan 8.210 nan 0.000 0.533 1112 D N 3.232 123.652 120.400 0.033 0.000 2.904 1112 D HA 0.227 4.866 4.640 -0.000 0.000 0.290 1112 D C 0.733 177.085 176.300 0.086 0.000 1.180 1112 D CA -0.454 53.574 54.000 0.047 0.000 1.065 1112 D CB 0.670 41.485 40.800 0.025 0.000 1.386 1112 D HN -0.054 nan 8.370 nan 0.000 0.599 1113 E N -0.509 119.722 120.200 0.053 0.000 2.085 1113 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 1113 E C 1.549 178.183 176.600 0.057 0.000 0.994 1113 E CA 1.539 57.971 56.400 0.053 0.000 0.801 1113 E CB -0.106 29.617 29.700 0.039 0.000 0.743 1113 E HN 0.516 nan 8.360 nan 0.000 0.453 1114 E N -0.442 119.790 120.200 0.054 0.000 2.110 1114 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 1114 E C 1.697 178.321 176.600 0.040 0.000 0.988 1114 E CA 0.898 57.322 56.400 0.040 0.000 0.804 1114 E CB -0.383 29.340 29.700 0.039 0.000 0.745 1114 E HN 0.316 nan 8.360 nan 0.000 0.458 1115 F N 0.162 120.069 119.950 -0.071 0.000 2.102 1115 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 1115 F C 2.123 177.853 175.800 -0.117 0.000 1.105 1115 F CA 1.654 59.577 58.000 -0.130 0.000 1.239 1115 F CB -0.736 38.154 39.000 -0.183 0.000 0.991 1115 F HN 0.129 nan 8.300 nan 0.000 0.474 1116 C N 0.980 120.124 119.300 -0.260 0.000 2.425 1116 C HA -0.102 4.357 4.460 -0.000 0.000 0.277 1116 C C 2.866 177.856 174.990 0.000 0.000 1.280 1116 C CA 1.014 59.883 59.018 -0.249 0.000 1.744 1116 C CB -1.339 26.342 27.740 -0.099 0.000 1.989 1116 C HN 0.488 nan 8.230 nan 0.000 0.491 1117 R N 0.924 121.430 120.500 0.009 0.000 2.080 1117 R HA -0.112 4.227 4.340 -0.000 0.000 0.236 1117 R C 2.526 178.765 176.300 -0.102 0.000 1.137 1117 R CA 1.432 57.518 56.100 -0.024 0.000 0.943 1117 R CB -0.276 30.010 30.300 -0.023 0.000 0.846 1117 R HN 0.537 nan 8.270 nan 0.000 0.431 1118 R N 0.295 120.713 120.500 -0.137 0.000 2.127 1118 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 1118 R C 2.310 178.507 176.300 -0.172 0.000 1.134 1118 R CA 1.010 57.027 56.100 -0.138 0.000 0.975 1118 R CB -0.480 29.746 30.300 -0.123 0.000 0.865 1118 R HN 0.196 nan 8.270 nan 0.000 0.447 1119 L N 1.486 122.535 121.223 -0.291 0.000 2.131 1119 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 1119 L C 2.084 178.892 176.870 -0.103 0.000 1.092 1119 L CA 1.788 56.481 54.840 -0.245 0.000 0.759 1119 L CB -0.153 41.647 42.059 -0.432 0.000 0.903 1119 L HN 0.008 nan 8.230 nan 0.000 0.435 1120 K N -1.046 119.285 120.400 -0.115 0.000 2.044 1120 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 1120 K C 1.906 178.436 176.600 -0.117 0.000 1.049 1120 K CA 0.934 57.129 56.287 -0.154 0.000 0.945 1120 K CB -0.041 32.269 32.500 -0.316 0.000 0.724 1120 K HN 0.209 nan 8.250 nan 0.000 0.440 1121 E N -0.484 119.653 120.200 -0.105 0.000 2.171 1121 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 1121 E C 1.336 177.907 176.600 -0.049 0.000 0.997 1121 E CA 1.482 57.837 56.400 -0.075 0.000 0.810 1121 E CB 0.012 29.673 29.700 -0.064 0.000 0.738 1121 E HN 0.608 nan 8.360 nan 0.000 0.467 1122 G N 0.171 108.950 108.800 -0.035 0.000 2.227 1122 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.168 1122 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.168 1122 G C 0.377 175.285 174.900 0.014 0.000 1.006 1122 G CA 0.139 45.237 45.100 -0.003 0.000 0.684 1122 G HN 0.197 nan 8.290 nan 0.000 0.489 1123 T N 2.764 117.315 114.554 -0.005 0.000 2.940 1123 T HA 0.541 4.891 4.350 -0.000 0.000 0.309 1123 T C 0.365 175.079 174.700 0.023 0.000 1.056 1123 T CA 0.282 62.387 62.100 0.009 0.000 1.137 1123 T CB 0.900 69.760 68.868 -0.012 0.000 0.976 1123 T HN 0.349 nan 8.240 nan 0.000 0.547 1124 R N 1.831 122.365 120.500 0.057 0.000 2.740 1124 R HA 0.391 4.730 4.340 -0.000 0.000 0.273 1124 R C -0.158 176.188 176.300 0.077 0.000 0.998 1124 R CA -0.941 55.181 56.100 0.036 0.000 0.900 1124 R CB 1.502 31.885 30.300 0.137 0.000 1.223 1124 R HN 0.600 nan 8.270 nan 0.000 0.466 1125 M N 1.806 121.354 119.600 -0.086 0.000 2.252 1125 M HA 0.073 4.552 4.480 -0.000 0.000 0.321 1125 M C 0.715 177.191 176.300 0.292 0.000 1.070 1125 M CA 0.959 56.217 55.300 -0.071 0.000 1.143 1125 M CB 0.340 32.585 32.600 -0.593 0.000 1.498 1125 M HN 0.174 nan 8.290 nan 0.000 0.445 1126 R N 0.884 121.542 120.500 0.263 0.000 2.543 1126 R HA 0.540 4.880 4.340 -0.000 0.000 0.268 1126 R C -0.200 176.218 176.300 0.196 0.000 1.067 1126 R CA -0.744 55.490 56.100 0.223 0.000 1.142 1126 R CB 0.596 30.955 30.300 0.099 0.000 1.110 1126 R HN 0.786 nan 8.270 nan 0.000 0.549 1127 A N 3.313 125.854 122.820 -0.466 0.000 2.567 1127 A HA 0.143 4.462 4.320 -0.000 0.000 0.240 1127 A C -1.797 175.667 177.584 -0.199 0.000 1.053 1127 A CA -0.797 50.834 52.037 -0.677 0.000 0.755 1127 A CB -0.506 17.843 19.000 -1.085 0.000 0.978 1127 A HN 0.455 nan 8.150 nan 0.000 0.507 1128 P HA 0.169 nan 4.420 nan 0.000 0.274 1128 P C -0.348 176.777 177.300 -0.292 0.000 1.246 1128 P CA -0.390 62.465 63.100 -0.408 0.000 0.795 1128 P CB 0.689 31.873 31.700 -0.861 0.000 1.006 1129 D N -0.071 120.135 120.400 -0.323 0.000 2.263 1129 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 1129 D C 0.788 176.727 176.300 -0.603 0.000 0.971 1129 D CA 1.786 55.514 54.000 -0.453 0.000 0.867 1129 D CB -0.329 40.117 40.800 -0.589 0.000 0.929 1129 D HN 0.493 nan 8.370 nan 0.000 0.492 1130 Y N -0.312 119.872 120.300 -0.193 0.000 2.584 1130 Y HA 0.203 4.752 4.550 -0.000 0.000 0.254 1130 Y C 1.084 177.047 175.900 0.105 0.000 1.177 1130 Y CA -0.365 57.655 58.100 -0.134 0.000 1.216 1130 Y CB 0.354 38.588 38.460 -0.377 0.000 1.172 1130 Y HN -0.277 nan 8.280 nan 0.000 0.529 1131 T N 1.061 115.672 114.554 0.095 0.000 2.868 1131 T HA 0.323 4.673 4.350 -0.000 0.000 0.292 1131 T C 0.566 175.228 174.700 -0.064 0.000 1.028 1131 T CA -0.171 61.903 62.100 -0.043 0.000 1.059 1131 T CB 0.571 69.347 68.868 -0.153 0.000 0.991 1131 T HN 0.368 nan 8.240 nan 0.000 0.531 1132 T N 1.948 116.411 114.554 -0.152 0.000 2.948 1132 T HA 0.496 4.845 4.350 -0.000 0.000 0.285 1132 T C -1.972 172.688 174.700 -0.066 0.000 1.019 1132 T CA -1.766 60.294 62.100 -0.066 0.000 1.013 1132 T CB 1.130 69.970 68.868 -0.047 0.000 1.117 1132 T HN 0.263 nan 8.240 nan 0.000 0.533 1133 P HA -0.064 nan 4.420 nan 0.000 0.215 1133 P C 1.230 178.544 177.300 0.022 0.000 1.157 1133 P CA 1.097 64.207 63.100 0.017 0.000 0.868 1133 P CB 0.050 31.759 31.700 0.015 0.000 0.788 1134 E N -1.354 118.842 120.200 -0.007 0.000 2.085 1134 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 1134 E C 1.947 178.531 176.600 -0.027 0.000 0.994 1134 E CA 1.229 57.633 56.400 0.007 0.000 0.801 1134 E CB -0.897 28.803 29.700 -0.001 0.000 0.743 1134 E HN 0.107 nan 8.360 nan 0.000 0.453 1135 M N -0.697 118.822 119.600 -0.135 0.000 2.159 1135 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 1135 M C 1.883 178.066 176.300 -0.195 0.000 1.063 1135 M CA 1.388 56.531 55.300 -0.261 0.000 1.110 1135 M CB -0.394 31.813 32.600 -0.655 0.000 1.374 1135 M HN 0.228 nan 8.290 nan 0.000 0.411 1136 Y N -0.156 119.999 120.300 -0.243 0.000 2.352 1136 Y HA -0.172 4.378 4.550 -0.000 0.000 0.292 1136 Y C 2.271 178.065 175.900 -0.176 0.000 1.136 1136 Y CA 1.849 59.834 58.100 -0.192 0.000 1.227 1136 Y CB -0.374 38.017 38.460 -0.113 0.000 0.991 1136 Y HN 0.408 nan 8.280 nan 0.000 0.545 1137 Q N -0.555 119.127 119.800 -0.197 0.000 2.187 1137 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 1137 Q C 2.047 177.890 176.000 -0.261 0.000 0.957 1137 Q CA 2.134 57.790 55.803 -0.244 0.000 0.857 1137 Q CB -0.490 28.194 28.738 -0.089 0.000 0.929 1137 Q HN 0.342 nan 8.270 nan 0.000 0.453 1138 T N 0.436 114.887 114.554 -0.171 0.000 2.788 1138 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 1138 T C 1.643 176.149 174.700 -0.324 0.000 1.044 1138 T CA 1.504 63.528 62.100 -0.127 0.000 1.139 1138 T CB -0.149 68.752 68.868 0.054 0.000 0.867 1138 T HN 0.289 nan 8.240 nan 0.000 0.454 1139 M N 0.435 119.720 119.600 -0.525 0.000 2.059 1139 M HA -0.019 4.460 4.480 -0.000 0.000 0.259 1139 M C 2.211 177.751 176.300 -1.267 0.000 1.072 1139 M CA 1.677 56.361 55.300 -1.028 0.000 1.117 1139 M CB -0.596 31.335 32.600 -1.116 0.000 1.320 1139 M HN 0.174 nan 8.290 nan 0.000 0.408 1140 L N -0.099 120.574 121.223 -0.918 0.000 2.043 1140 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 1140 L C 2.065 178.750 176.870 -0.308 0.000 1.075 1140 L CA 1.159 55.683 54.840 -0.527 0.000 0.752 1140 L CB -1.090 40.711 42.059 -0.429 0.000 0.891 1140 L HN 0.341 nan 8.230 nan 0.000 0.432 1141 D N -0.307 119.923 120.400 -0.282 0.000 2.104 1141 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 1141 D C 2.248 178.493 176.300 -0.091 0.000 0.994 1141 D CA 1.463 55.387 54.000 -0.126 0.000 0.830 1141 D CB -0.411 40.310 40.800 -0.132 0.000 0.959 1141 D HN 0.391 nan 8.370 nan 0.000 0.452 1142 C N 0.249 119.408 119.300 -0.235 0.000 2.419 1142 C HA -0.127 4.333 4.460 -0.000 0.000 0.281 1142 C C 1.714 176.698 174.990 -0.011 0.000 1.336 1142 C CA -0.086 58.842 59.018 -0.150 0.000 1.770 1142 C CB -1.013 26.587 27.740 -0.233 0.000 1.929 1142 C HN 0.438 nan 8.230 nan 0.000 0.509 1143 W N 0.372 121.521 121.300 -0.251 0.000 3.391 1143 W HA 0.264 4.924 4.660 -0.000 0.000 0.372 1143 W C 1.062 177.594 176.519 0.022 0.000 1.171 1143 W CA -0.685 56.359 57.345 -0.502 0.000 1.862 1143 W CB -1.708 27.255 29.460 -0.829 0.000 1.048 1143 W HN 0.440 nan 8.180 nan 0.000 0.726 1144 H N 0.198 119.406 119.070 0.229 0.000 2.972 1144 H HA 0.044 4.600 4.556 -0.000 0.000 0.343 1144 H C 1.522 177.031 175.328 0.302 0.000 1.054 1144 H CA 1.612 57.781 56.048 0.202 0.000 1.412 1144 H CB 1.118 30.941 29.762 0.103 0.000 1.385 1144 H HN 0.219 nan 8.280 nan 0.000 0.600 1145 G N 4.730 113.684 108.800 0.257 0.000 2.446 1145 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.217 1145 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.217 1145 G C 0.360 175.453 174.900 0.322 0.000 1.168 1145 G CA 0.253 45.514 45.100 0.268 0.000 0.771 1145 G HN 0.563 nan 8.290 nan 0.000 0.551 1146 E N 0.851 121.356 120.200 0.509 0.000 2.152 1146 E HA 0.188 4.538 4.350 -0.000 0.000 0.285 1146 E C -1.490 175.172 176.600 0.103 0.000 1.043 1146 E CA -2.035 54.488 56.400 0.205 0.000 0.839 1146 E CB 1.653 31.415 29.700 0.105 0.000 1.069 1146 E HN 0.061 nan 8.360 nan 0.000 0.399 1147 P HA -0.223 nan 4.420 nan 0.000 0.216 1147 P C 1.443 178.738 177.300 -0.007 0.000 1.153 1147 P CA 1.684 64.822 63.100 0.063 0.000 0.858 1147 P CB 0.210 31.939 31.700 0.048 0.000 0.789 1148 S N -1.420 114.257 115.700 -0.037 0.000 2.442 1148 S HA -0.174 4.296 4.470 -0.000 0.000 0.236 1148 S C 1.721 176.241 174.600 -0.132 0.000 1.007 1148 S CA 0.961 59.121 58.200 -0.066 0.000 0.965 1148 S CB -0.996 62.173 63.200 -0.051 0.000 0.773 1148 S HN 0.101 nan 8.310 nan 0.000 0.504 1149 Q N 0.759 120.408 119.800 -0.251 0.000 2.403 1149 Q HA 0.296 4.635 4.340 -0.000 0.000 0.203 1149 Q C 0.244 176.041 176.000 -0.338 0.000 0.932 1149 Q CA 0.191 55.733 55.803 -0.434 0.000 0.945 1149 Q CB 0.018 28.143 28.738 -1.022 0.000 1.045 1149 Q HN 0.636 nan 8.270 nan 0.000 0.511 1150 R N 1.794 122.194 120.500 -0.166 0.000 2.531 1150 R HA 0.266 4.606 4.340 -0.000 0.000 0.273 1150 R C -2.061 174.179 176.300 -0.100 0.000 1.070 1150 R CA -1.521 54.540 56.100 -0.065 0.000 1.112 1150 R CB 0.097 30.410 30.300 0.023 0.000 1.049 1150 R HN -0.007 nan 8.270 nan 0.000 0.508 1151 P HA 0.001 nan 4.420 nan 0.000 0.272 1151 P C -0.480 176.705 177.300 -0.192 0.000 1.230 1151 P CA -0.257 62.764 63.100 -0.132 0.000 0.788 1151 P CB 0.801 32.426 31.700 -0.125 0.000 0.949 1152 T N -1.731 112.725 114.554 -0.163 0.000 2.902 1152 T HA 0.272 4.622 4.350 -0.000 0.000 0.280 1152 T C 1.087 175.647 174.700 -0.235 0.000 0.992 1152 T CA -0.382 61.606 62.100 -0.187 0.000 1.015 1152 T CB 0.135 68.961 68.868 -0.070 0.000 1.044 1152 T HN 0.090 nan 8.240 nan 0.000 0.520 1153 F N 0.671 120.563 119.950 -0.096 0.000 2.216 1153 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 1153 F C 3.004 178.740 175.800 -0.107 0.000 1.085 1153 F CA 1.249 59.150 58.000 -0.165 0.000 1.326 1153 F CB -0.915 37.977 39.000 -0.180 0.000 1.027 1153 F HN 0.565 nan 8.300 nan 0.000 0.497 1154 S N -0.363 115.393 115.700 0.094 0.000 2.368 1154 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 1154 S C 1.928 176.564 174.600 0.060 0.000 1.030 1154 S CA 1.441 59.681 58.200 0.068 0.000 0.999 1154 S CB -0.318 62.911 63.200 0.048 0.000 0.844 1154 S HN 0.455 nan 8.310 nan 0.000 0.459 1155 E N 0.986 121.201 120.200 0.024 0.000 2.077 1155 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 1155 E C 2.038 178.682 176.600 0.073 0.000 0.989 1155 E CA 0.952 57.367 56.400 0.026 0.000 0.800 1155 E CB -0.315 29.369 29.700 -0.026 0.000 0.746 1155 E HN 0.398 nan 8.360 nan 0.000 0.452 1156 L N 0.624 121.875 121.223 0.046 0.000 2.131 1156 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 1156 L C 2.430 179.423 176.870 0.206 0.000 1.092 1156 L CA 0.636 55.544 54.840 0.114 0.000 0.759 1156 L CB -0.364 41.679 42.059 -0.028 0.000 0.903 1156 L HN 0.062 nan 8.230 nan 0.000 0.435 1157 V N -0.196 119.821 119.914 0.172 0.000 2.358 1157 V HA -0.285 3.834 4.120 -0.000 0.000 0.246 1157 V C 2.484 178.794 176.094 0.360 0.000 1.047 1157 V CA 2.007 64.459 62.300 0.254 0.000 1.035 1157 V CB -0.433 31.465 31.823 0.126 0.000 0.658 1157 V HN 0.515 nan 8.190 nan 0.000 0.452 1158 E N -0.333 120.007 120.200 0.234 0.000 2.047 1158 E HA -0.301 4.049 4.350 -0.000 0.000 0.191 1158 E C 2.253 178.968 176.600 0.192 0.000 0.987 1158 E CA 1.653 58.169 56.400 0.193 0.000 0.799 1158 E CB -0.175 29.604 29.700 0.131 0.000 0.752 1158 E HN 0.749 nan 8.360 nan 0.000 0.449 1159 H N 0.837 119.962 119.070 0.091 0.000 2.267 1159 H HA -0.101 4.455 4.556 -0.000 0.000 0.297 1159 H C 2.108 177.482 175.328 0.075 0.000 1.080 1159 H CA 2.117 58.204 56.048 0.064 0.000 1.278 1159 H CB -0.468 29.325 29.762 0.052 0.000 1.365 1159 H HN 0.150 nan 8.280 nan 0.000 0.489 1160 L N -0.607 120.662 121.223 0.076 0.000 2.191 1160 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 1160 L C 2.764 179.574 176.870 -0.100 0.000 1.103 1160 L CA 0.964 55.823 54.840 0.033 0.000 0.769 1160 L CB -0.737 41.518 42.059 0.325 0.000 0.908 1160 L HN 0.463 nan 8.230 nan 0.000 0.438 1161 G N 0.066 108.807 108.800 -0.098 0.000 2.402 1161 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 1161 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 1161 G C 1.409 176.142 174.900 -0.278 0.000 1.162 1161 G CA 0.538 45.367 45.100 -0.453 0.000 0.777 1161 G HN 0.323 nan 8.290 nan 0.000 0.539 1162 N N 0.532 119.151 118.700 -0.136 0.000 2.188 1162 N HA -0.003 4.736 4.740 -0.000 0.000 0.184 1162 N C 2.287 177.716 175.510 -0.134 0.000 1.018 1162 N CA 0.525 53.514 53.050 -0.102 0.000 0.858 1162 N CB -0.286 38.183 38.487 -0.029 0.000 0.989 1162 N HN 0.281 nan 8.380 nan 0.000 0.426 1163 L N 0.353 121.461 121.223 -0.191 0.000 2.017 1163 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 1163 L C 2.283 179.077 176.870 -0.126 0.000 1.073 1163 L CA 0.638 55.375 54.840 -0.173 0.000 0.745 1163 L CB -0.445 41.477 42.059 -0.228 0.000 0.894 1163 L HN 0.125 nan 8.230 nan 0.000 0.432 1164 L N -0.253 120.871 121.223 -0.164 0.000 2.042 1164 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 1164 L C 2.696 179.484 176.870 -0.138 0.000 1.076 1164 L CA 1.815 56.558 54.840 -0.162 0.000 0.749 1164 L CB -0.655 41.225 42.059 -0.299 0.000 0.893 1164 L HN 0.278 nan 8.230 nan 0.000 0.432 1165 Q N -0.426 119.285 119.800 -0.148 0.000 2.079 1165 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 1165 Q C 2.349 178.303 176.000 -0.077 0.000 0.974 1165 Q CA 1.566 57.304 55.803 -0.108 0.000 0.840 1165 Q CB -0.802 27.876 28.738 -0.100 0.000 0.898 1165 Q HN 0.645 nan 8.270 nan 0.000 0.430 1166 A N 1.606 124.381 122.820 -0.075 0.000 1.908 1166 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 1166 A C 2.017 179.567 177.584 -0.056 0.000 1.181 1166 A CA 1.948 53.949 52.037 -0.061 0.000 0.627 1166 A CB -0.791 18.174 19.000 -0.059 0.000 0.818 1166 A HN 0.443 nan 8.150 nan 0.000 0.445 1167 N N -0.082 118.591 118.700 -0.046 0.000 2.142 1167 N HA -0.045 4.694 4.740 -0.000 0.000 0.186 1167 N C 1.718 177.210 175.510 -0.030 0.000 1.023 1167 N CA 1.757 54.796 53.050 -0.019 0.000 0.852 1167 N CB -0.327 38.166 38.487 0.011 0.000 0.998 1167 N HN 0.359 nan 8.380 nan 0.000 0.424 1168 A N 0.208 123.002 122.820 -0.044 0.000 1.898 1168 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 1168 A C 2.156 179.713 177.584 -0.045 0.000 1.181 1168 A CA 1.472 53.481 52.037 -0.046 0.000 0.620 1168 A CB -0.841 18.122 19.000 -0.062 0.000 0.819 1168 A HN 0.526 nan 8.150 nan 0.000 0.442 1169 Q N -0.611 119.167 119.800 -0.037 0.000 2.020 1169 Q HA -0.272 4.067 4.340 -0.000 0.000 0.202 1169 Q C 2.300 178.328 176.000 0.047 0.000 0.982 1169 Q CA 1.981 57.791 55.803 0.012 0.000 0.838 1169 Q CB -0.213 28.534 28.738 0.015 0.000 0.899 1169 Q HN 0.786 nan 8.270 nan 0.000 0.423 1170 Q N 0.171 119.917 119.800 -0.091 0.000 2.096 1170 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 1170 Q C 1.738 177.404 176.000 -0.556 0.000 0.993 1170 Q CA 1.864 57.472 55.803 -0.324 0.000 0.862 1170 Q CB -0.068 28.505 28.738 -0.275 0.000 0.915 1170 Q HN 0.426 nan 8.270 nan 0.000 0.416 1171 D N -0.271 119.978 120.400 -0.251 0.000 2.144 1171 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 1171 D C 1.780 178.076 176.300 -0.006 0.000 0.984 1171 D CA 0.939 54.884 54.000 -0.091 0.000 0.834 1171 D CB -0.058 40.770 40.800 0.046 0.000 0.955 1171 D HN 0.139 nan 8.370 nan 0.000 0.465 1172 R N -0.635 119.846 120.500 -0.032 0.000 2.096 1172 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 1172 R C 2.039 178.345 176.300 0.010 0.000 1.127 1172 R CA 1.084 57.165 56.100 -0.033 0.000 0.968 1172 R CB -0.261 29.962 30.300 -0.128 0.000 0.861 1172 R HN 0.400 nan 8.270 nan 0.000 0.440 1173 H N -0.893 118.160 119.070 -0.028 0.000 2.333 1173 H HA -0.048 4.508 4.556 -0.000 0.000 0.302 1173 H C 2.084 177.552 175.328 0.233 0.000 1.075 1173 H CA 1.517 57.620 56.048 0.091 0.000 1.348 1173 H CB -0.164 29.512 29.762 -0.143 0.000 1.393 1173 H HN 0.229 nan 8.280 nan 0.000 0.509 1174 H N -0.379 118.817 119.070 0.210 0.000 2.319 1174 H HA -0.180 4.376 4.556 -0.000 0.000 0.297 1174 H C 2.269 177.824 175.328 0.379 0.000 1.097 1174 H CA 1.722 57.876 56.048 0.177 0.000 1.285 1174 H CB -0.603 28.979 29.762 -0.301 0.000 1.368 1174 H HN 0.504 nan 8.280 nan 0.000 0.495 1175 H N -0.069 119.207 119.070 0.344 0.000 2.387 1175 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 1175 H C 2.248 177.718 175.328 0.237 0.000 1.090 1175 H CA 1.742 57.953 56.048 0.272 0.000 1.332 1175 H CB 0.059 29.930 29.762 0.180 0.000 1.386 1175 H HN 0.415 nan 8.280 nan 0.000 0.516 1176 H N -0.487 118.737 119.070 0.256 0.000 2.436 1176 H HA -0.052 4.503 4.556 -0.000 0.000 0.294 1176 H C 1.330 176.595 175.328 -0.104 0.000 1.048 1176 H CA 1.584 57.668 56.048 0.061 0.000 1.353 1176 H CB 0.043 29.777 29.762 -0.047 0.000 1.414 1176 H HN 0.354 nan 8.280 nan 0.000 0.536 1177 H N -1.398 117.615 119.070 -0.094 0.000 2.539 1177 H HA 0.234 4.789 4.556 -0.000 0.000 0.269 1177 H C -0.077 174.842 175.328 -0.681 0.000 0.980 1177 H CA 0.354 56.173 56.048 -0.381 0.000 1.152 1177 H CB 0.170 29.735 29.762 -0.329 0.000 1.407 1177 H HN 0.456 nan 8.280 nan 0.000 0.564 1178 H N 0.000 119.102 119.070 0.054 0.000 2.539 1178 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1178 H CA 0.000 56.057 56.048 0.014 0.000 1.023 1178 H CB 0.000 29.803 29.762 0.068 0.000 1.292 1178 H HN 0.000 nan 8.280 nan 0.000 0.496