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 1y6b_1_A DATA FIRST_RESID 817 DATA SEQUENCE RLPYDASKWE FPRDRLKLGK PLGRGXXGQV IEADAFGIDK TATCRTVAVK DATA SEQUENCE MLKXXATHSE HRALMSELKI LIHIGHHLNV VNLLGACTKP GGPLMVIVEF DATA SEQUENCE CKFGNLSTYL RSKRNEFVPY XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX FLTLEHLICY SFQVAKGMEF DATA SEQUENCE LASRKCIHRD LAARNILLSE KNVVKICDFX XXXXXXXXXX XXXXXXXXXP DATA SEQUENCE LKWMAPETIF DRVYTIQSDV WSFGVLLWEI FSLGASPYPG VKIDEEFCRR DATA SEQUENCE LKEGTRMRAP DYTTPEMYQT MLDCWHGEPS QRPTFSELVE HLGNLLQANA 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 817 R HA 0.000 nan 4.340 nan 0.000 0.208 817 R C 0.000 176.316 176.300 0.026 0.000 0.893 817 R CA 0.000 56.111 56.100 0.018 0.000 0.921 817 R CB 0.000 30.305 30.300 0.009 0.000 0.687 818 L N 4.078 125.315 121.223 0.024 0.000 2.418 818 L HA 0.417 4.753 4.340 -0.005 0.000 0.265 818 L C -1.847 175.070 176.870 0.079 0.000 1.143 818 L CA -1.738 53.128 54.840 0.042 0.000 0.809 818 L CB 0.415 42.490 42.059 0.026 0.000 1.124 818 L HN -0.207 nan 8.230 nan 0.000 0.456 819 P HA 0.142 nan 4.420 nan 0.000 0.279 819 P C -1.664 175.762 177.300 0.210 0.000 1.252 819 P CA -0.304 62.876 63.100 0.133 0.000 0.811 819 P CB 0.869 32.633 31.700 0.107 0.000 1.035 820 Y N 0.771 121.123 120.300 0.085 0.000 2.363 820 Y HA 0.274 4.821 4.550 -0.006 0.000 0.325 820 Y C -0.595 175.398 175.900 0.154 0.000 0.984 820 Y CA -0.998 57.172 58.100 0.116 0.000 1.248 820 Y CB 0.839 39.351 38.460 0.086 0.000 1.116 820 Y HN 0.220 nan 8.280 nan 0.000 0.470 821 D N 5.178 125.421 120.400 -0.261 0.000 2.453 821 D HA 0.244 4.881 4.640 -0.005 0.000 0.223 821 D C 0.906 176.934 176.300 -0.453 0.000 1.183 821 D CA 0.516 54.385 54.000 -0.219 0.000 0.933 821 D CB 1.057 41.826 40.800 -0.053 0.000 1.038 821 D HN 0.787 nan 8.370 nan 0.000 0.513 822 A N 2.935 125.504 122.820 -0.418 0.000 1.972 822 A HA -0.170 4.147 4.320 -0.005 0.000 0.219 822 A C 2.216 179.731 177.584 -0.115 0.000 1.169 822 A CA 1.576 53.458 52.037 -0.258 0.000 0.635 822 A CB -0.342 18.692 19.000 0.056 0.000 0.810 822 A HN 0.528 nan 8.150 nan 0.000 0.446 823 S N -0.504 115.127 115.700 -0.114 0.000 2.370 823 S HA -0.239 4.228 4.470 -0.005 0.000 0.226 823 S C 2.102 176.599 174.600 -0.170 0.000 1.033 823 S CA 2.109 60.247 58.200 -0.103 0.000 1.011 823 S CB -0.279 62.865 63.200 -0.092 0.000 0.852 823 S HN 0.650 nan 8.310 nan 0.000 0.457 824 K N -1.458 118.773 120.400 -0.281 0.000 2.103 824 K HA -0.025 4.292 4.320 -0.005 0.000 0.204 824 K C 1.431 177.653 176.600 -0.630 0.000 1.052 824 K CA 1.357 57.325 56.287 -0.532 0.000 0.945 824 K CB -0.132 31.920 32.500 -0.747 0.000 0.722 824 K HN 0.557 nan 8.250 nan 0.000 0.443 825 W N 0.567 121.818 121.300 -0.082 0.000 2.901 825 W HA 0.216 4.872 4.660 -0.006 0.000 0.281 825 W C 0.006 176.619 176.519 0.157 0.000 1.167 825 W CA -0.770 56.597 57.345 0.037 0.000 1.506 825 W CB 0.507 30.010 29.460 0.071 0.000 0.985 825 W HN -0.058 nan 8.180 nan 0.000 0.590 826 E N 1.328 121.715 120.200 0.312 0.000 2.376 826 E HA 0.134 4.481 4.350 -0.005 0.000 0.266 826 E C -1.174 175.607 176.600 0.303 0.000 1.009 826 E CA -0.040 56.564 56.400 0.341 0.000 0.902 826 E CB 0.256 30.109 29.700 0.254 0.000 0.972 826 E HN -0.065 nan 8.360 nan 0.000 0.439 827 F N 5.650 125.686 119.950 0.142 0.000 2.520 827 F HA 0.513 5.036 4.527 -0.007 0.000 0.322 827 F C -2.304 173.543 175.800 0.079 0.000 1.103 827 F CA -2.776 55.280 58.000 0.094 0.000 0.926 827 F CB 1.600 40.660 39.000 0.099 0.000 1.154 827 F HN 0.397 nan 8.300 nan 0.000 0.453 828 P HA 0.226 nan 4.420 nan 0.000 0.267 828 P C 0.228 177.397 177.300 -0.219 0.000 1.205 828 P CA 0.042 62.943 63.100 -0.331 0.000 0.765 828 P CB 0.704 32.185 31.700 -0.365 0.000 0.828 829 R N 2.322 122.801 120.500 -0.034 0.000 2.127 829 R HA -0.154 4.182 4.340 -0.005 0.000 0.238 829 R C 1.179 177.491 176.300 0.020 0.000 1.134 829 R CA 1.798 57.921 56.100 0.038 0.000 0.975 829 R CB -0.443 29.880 30.300 0.039 0.000 0.865 829 R HN 0.625 nan 8.270 nan 0.000 0.447 830 D N -0.200 120.184 120.400 -0.027 0.000 2.378 830 D HA -0.117 4.519 4.640 -0.005 0.000 0.227 830 D C 0.963 177.260 176.300 -0.004 0.000 1.012 830 D CA 0.652 54.643 54.000 -0.015 0.000 0.905 830 D CB -0.081 40.705 40.800 -0.023 0.000 0.895 830 D HN 0.104 nan 8.370 nan 0.000 0.532 831 R N -0.670 119.814 120.500 -0.028 0.000 2.546 831 R HA 0.292 4.629 4.340 -0.005 0.000 0.320 831 R C -0.561 175.926 176.300 0.311 0.000 1.021 831 R CA -0.542 55.608 56.100 0.083 0.000 1.088 831 R CB 0.494 30.735 30.300 -0.098 0.000 1.278 831 R HN 0.077 nan 8.270 nan 0.000 0.557 832 L N 1.285 122.657 121.223 0.248 0.000 2.325 832 L HA 0.327 4.664 4.340 -0.005 0.000 0.281 832 L C -0.720 176.218 176.870 0.115 0.000 1.004 832 L CA -0.448 54.535 54.840 0.239 0.000 0.823 832 L CB 1.465 43.681 42.059 0.261 0.000 1.236 832 L HN -0.194 nan 8.230 nan 0.000 0.415 833 K N 5.607 126.056 120.400 0.082 0.000 2.316 833 K HA 0.478 4.795 4.320 -0.005 0.000 0.267 833 K C -0.919 175.686 176.600 0.008 0.000 1.025 833 K CA -0.610 55.698 56.287 0.035 0.000 0.896 833 K CB 0.632 33.147 32.500 0.024 0.000 1.124 833 K HN 0.619 nan 8.250 nan 0.000 0.451 834 L N 3.526 124.751 121.223 0.003 0.000 2.578 834 L HA 0.093 4.430 4.340 -0.005 0.000 0.279 834 L C 0.983 177.834 176.870 -0.031 0.000 1.227 834 L CA 0.205 55.036 54.840 -0.014 0.000 0.900 834 L CB 0.231 42.286 42.059 -0.008 0.000 1.144 834 L HN 0.861 nan 8.230 nan 0.000 0.496 835 G N 2.678 111.448 108.800 -0.051 0.000 3.252 835 G HA2 0.408 4.364 3.960 -0.005 0.000 0.181 835 G HA3 0.408 4.364 3.960 -0.005 0.000 0.181 835 G C -0.946 173.921 174.900 -0.055 0.000 1.187 835 G CA -0.863 44.199 45.100 -0.063 0.000 0.886 835 G HN 0.509 nan 8.290 nan 0.000 0.615 836 K N 2.027 122.390 120.400 -0.061 0.000 2.412 836 K HA 0.238 4.555 4.320 -0.005 0.000 0.281 836 K C -2.267 174.316 176.600 -0.028 0.000 1.027 836 K CA -1.003 55.262 56.287 -0.037 0.000 0.989 836 K CB 0.710 33.194 32.500 -0.028 0.000 0.935 836 K HN 0.181 nan 8.250 nan 0.000 0.475 837 P HA -0.081 nan 4.420 nan 0.000 0.266 837 P C -0.004 177.301 177.300 0.008 0.000 1.195 837 P CA 0.341 63.437 63.100 -0.008 0.000 0.768 837 P CB 0.641 32.337 31.700 -0.007 0.000 0.838 838 L N 1.101 122.333 121.223 0.014 0.000 2.286 838 L HA 0.313 4.650 4.340 -0.005 0.000 0.203 838 L C 1.554 178.433 176.870 0.016 0.000 1.068 838 L CA 1.272 56.133 54.840 0.034 0.000 0.811 838 L CB -0.346 41.746 42.059 0.055 0.000 0.989 838 L HN 0.676 nan 8.230 nan 0.000 0.467 839 G N -0.623 108.176 108.800 -0.002 0.000 2.513 839 G HA2 0.127 4.084 3.960 -0.005 0.000 0.182 839 G HA3 0.127 4.084 3.960 -0.005 0.000 0.182 839 G C -1.453 173.434 174.900 -0.021 0.000 1.190 839 G CA -0.846 44.250 45.100 -0.007 0.000 0.987 839 G HN -0.106 nan 8.290 nan 0.000 0.479 840 R N 0.671 121.158 120.500 -0.021 0.000 2.239 840 R HA 0.612 4.948 4.340 -0.005 0.000 0.332 840 R C 0.602 176.878 176.300 -0.040 0.000 0.988 840 R CA 0.640 56.721 56.100 -0.031 0.000 0.859 840 R CB 1.106 31.393 30.300 -0.023 0.000 1.148 840 R HN 0.829 nan 8.270 nan 0.000 0.482 845 Q N 1.241 121.006 119.800 -0.058 0.000 2.296 845 Q HA 0.437 4.774 4.340 -0.005 0.000 0.262 845 Q C -0.303 175.658 176.000 -0.064 0.000 0.981 845 Q CA -0.179 55.593 55.803 -0.050 0.000 0.905 845 Q CB 1.409 30.125 28.738 -0.036 0.000 1.186 845 Q HN 0.350 nan 8.270 nan 0.000 0.399 846 V N 6.765 126.641 119.914 -0.063 0.000 2.370 846 V HA 0.451 4.568 4.120 -0.005 0.000 0.283 846 V C 0.065 176.137 176.094 -0.037 0.000 1.023 846 V CA -0.525 61.734 62.300 -0.068 0.000 0.857 846 V CB 0.900 32.672 31.823 -0.084 0.000 0.985 846 V HN 0.658 nan 8.190 nan 0.000 0.443 847 I N 0.805 121.353 120.570 -0.036 0.000 2.785 847 I HA 0.706 4.872 4.170 -0.005 0.000 0.302 847 I C -0.229 175.861 176.117 -0.046 0.000 1.069 847 I CA -0.951 60.330 61.300 -0.033 0.000 1.045 847 I CB 2.150 40.128 38.000 -0.037 0.000 1.236 847 I HN 0.445 nan 8.210 nan 0.000 0.429 848 E N 2.709 122.861 120.200 -0.080 0.000 2.366 848 E HA 0.606 4.953 4.350 -0.005 0.000 0.266 848 E C -0.479 176.025 176.600 -0.159 0.000 1.051 848 E CA -0.519 55.762 56.400 -0.199 0.000 0.884 848 E CB 1.409 30.911 29.700 -0.330 0.000 1.006 848 E HN 0.777 nan 8.360 nan 0.000 0.417 849 A N 2.779 125.493 122.820 -0.177 0.000 2.587 849 A HA 0.425 4.742 4.320 -0.005 0.000 0.293 849 A C -1.522 175.994 177.584 -0.114 0.000 1.087 849 A CA -0.921 51.052 52.037 -0.106 0.000 0.692 849 A CB 1.549 20.521 19.000 -0.047 0.000 1.291 849 A HN 0.518 nan 8.150 nan 0.000 0.407 850 D N 1.205 121.574 120.400 -0.050 0.000 2.303 850 D HA 0.573 5.210 4.640 -0.005 0.000 0.236 850 D C -0.333 176.006 176.300 0.065 0.000 1.068 850 D CA 0.348 54.339 54.000 -0.015 0.000 0.830 850 D CB 1.768 42.566 40.800 -0.002 0.000 1.109 850 D HN 0.751 nan 8.370 nan 0.000 0.496 851 A N 2.682 125.543 122.820 0.068 0.000 2.287 851 A HA 0.483 4.800 4.320 -0.005 0.000 0.317 851 A C -0.928 176.812 177.584 0.261 0.000 1.220 851 A CA -0.719 51.408 52.037 0.151 0.000 0.835 851 A CB 0.433 19.363 19.000 -0.117 0.000 1.180 851 A HN 0.434 nan 8.150 nan 0.000 0.500 852 F N 3.015 123.128 119.950 0.271 0.000 2.411 852 F HA 0.522 5.048 4.527 -0.000 0.000 0.350 852 F C 1.142 177.110 175.800 0.281 0.000 1.114 852 F CA 0.334 58.447 58.000 0.188 0.000 1.135 852 F CB 1.096 40.163 39.000 0.111 0.000 1.120 852 F HN 1.185 nan 8.300 nan 0.000 0.495 853 G N 5.578 114.056 108.800 -0.536 0.000 2.143 853 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.248 853 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.248 853 G C 0.960 175.852 174.900 -0.015 0.000 0.991 853 G CA 0.443 45.275 45.100 -0.446 0.000 0.689 853 G HN 0.833 nan 8.290 nan 0.000 0.522 854 I N 0.762 121.334 120.570 0.003 0.000 2.546 854 I HA 0.011 4.177 4.170 -0.005 0.000 0.255 854 I C 1.856 177.937 176.117 -0.060 0.000 1.163 854 I CA 1.825 63.069 61.300 -0.093 0.000 1.457 854 I CB 0.135 37.854 38.000 -0.468 0.000 1.092 854 I HN 0.292 nan 8.210 nan 0.000 0.434 855 D N -0.144 120.213 120.400 -0.070 0.000 2.427 855 D HA 0.034 4.671 4.640 -0.005 0.000 0.224 855 D C 0.778 177.034 176.300 -0.072 0.000 1.157 855 D CA -0.147 53.815 54.000 -0.064 0.000 0.828 855 D CB -0.088 40.676 40.800 -0.059 0.000 0.974 855 D HN 0.315 nan 8.370 nan 0.000 0.498 856 K N -1.458 118.898 120.400 -0.074 0.000 3.610 856 K HA -0.188 4.129 4.320 -0.005 0.000 0.283 856 K C 0.424 176.958 176.600 -0.110 0.000 1.210 856 K CA 1.559 57.794 56.287 -0.085 0.000 1.026 856 K CB -2.384 30.073 32.500 -0.071 0.000 1.295 856 K HN 0.546 nan 8.250 nan 0.000 0.468 857 T N -1.460 113.025 114.554 -0.115 0.000 2.849 857 T HA 0.552 4.899 4.350 -0.005 0.000 0.284 857 T C 0.789 175.376 174.700 -0.189 0.000 1.004 857 T CA -0.226 61.810 62.100 -0.106 0.000 1.021 857 T CB 1.693 70.523 68.868 -0.063 0.000 1.013 857 T HN 0.275 nan 8.240 nan 0.000 0.527 858 A N 2.155 124.911 122.820 -0.108 0.000 2.810 858 A HA 0.432 4.748 4.320 -0.005 0.000 0.247 858 A C 0.999 178.647 177.584 0.106 0.000 1.576 858 A CA -0.375 51.632 52.037 -0.051 0.000 1.294 858 A CB -1.673 17.409 19.000 0.136 0.000 0.976 858 A HN 1.049 nan 8.150 nan 0.000 0.631 859 T N -3.185 111.345 114.554 -0.040 0.000 2.885 859 T HA 0.494 4.841 4.350 -0.005 0.000 0.285 859 T C -0.338 174.463 174.700 0.168 0.000 1.019 859 T CA -0.808 61.351 62.100 0.098 0.000 1.010 859 T CB 1.206 70.094 68.868 0.034 0.000 1.022 859 T HN 0.196 nan 8.240 nan 0.000 0.466 860 C N 2.908 122.361 119.300 0.255 0.000 2.325 860 C HA 0.688 5.145 4.460 -0.005 0.000 0.347 860 C C 0.629 175.678 174.990 0.097 0.000 1.263 860 C CA -0.691 58.461 59.018 0.223 0.000 1.806 860 C CB -0.769 27.080 27.740 0.182 0.000 2.405 860 C HN 0.836 nan 8.230 nan 0.000 0.537 861 R N 1.976 122.513 120.500 0.061 0.000 2.561 861 R HA 0.390 4.727 4.340 -0.005 0.000 0.297 861 R C -0.656 175.631 176.300 -0.022 0.000 0.969 861 R CA -0.205 55.905 56.100 0.016 0.000 0.879 861 R CB 1.646 31.946 30.300 -0.001 0.000 1.178 861 R HN 0.746 nan 8.270 nan 0.000 0.445 862 T N 3.596 118.120 114.554 -0.051 0.000 2.870 862 T HA 0.249 4.596 4.350 -0.005 0.000 0.300 862 T C 0.303 174.942 174.700 -0.101 0.000 0.989 862 T CA -0.304 61.695 62.100 -0.168 0.000 1.139 862 T CB 0.660 69.323 68.868 -0.343 0.000 0.920 862 T HN 0.446 nan 8.240 nan 0.000 0.537 863 V N -0.187 119.641 119.914 -0.142 0.000 3.141 863 V HA 1.011 5.128 4.120 -0.005 0.000 0.312 863 V C -0.587 175.487 176.094 -0.034 0.000 1.157 863 V CA -1.678 60.606 62.300 -0.027 0.000 1.041 863 V CB 1.748 33.532 31.823 -0.065 0.000 1.071 863 V HN 0.972 nan 8.190 nan 0.000 0.441 864 A N 1.217 124.080 122.820 0.071 0.000 2.303 864 A HA 0.856 5.173 4.320 -0.005 0.000 0.320 864 A C -0.688 176.888 177.584 -0.014 0.000 1.192 864 A CA -0.627 51.448 52.037 0.063 0.000 0.821 864 A CB 1.253 20.342 19.000 0.147 0.000 1.188 864 A HN 1.342 nan 8.150 nan 0.000 0.492 865 V N 2.753 122.642 119.914 -0.041 0.000 2.495 865 V HA 0.422 4.539 4.120 -0.005 0.000 0.298 865 V C 0.078 176.122 176.094 -0.084 0.000 1.031 865 V CA -0.718 61.548 62.300 -0.056 0.000 0.871 865 V CB 1.705 33.506 31.823 -0.038 0.000 0.988 865 V HN 0.906 nan 8.190 nan 0.000 0.432 866 K N 6.335 126.666 120.400 -0.115 0.000 2.240 866 K HA 0.753 5.069 4.320 -0.005 0.000 0.271 866 K C -0.591 175.950 176.600 -0.099 0.000 1.018 866 K CA -0.527 55.680 56.287 -0.134 0.000 0.874 866 K CB 1.070 33.445 32.500 -0.208 0.000 1.098 866 K HN 0.857 nan 8.250 nan 0.000 0.458 867 M N 3.307 122.860 119.600 -0.078 0.000 2.591 867 M HA 0.425 4.902 4.480 -0.005 0.000 0.306 867 M C -1.501 174.769 176.300 -0.051 0.000 1.190 867 M CA -1.010 54.256 55.300 -0.057 0.000 0.889 867 M CB 1.656 34.236 32.600 -0.033 0.000 1.728 867 M HN 0.366 nan 8.290 nan 0.000 0.458 868 L N 3.397 124.597 121.223 -0.039 0.000 2.292 868 L HA 0.457 4.794 4.340 -0.005 0.000 0.284 868 L C 0.193 177.059 176.870 -0.007 0.000 1.065 868 L CA -0.474 54.350 54.840 -0.026 0.000 0.806 868 L CB 1.503 43.555 42.059 -0.013 0.000 1.175 868 L HN 0.871 nan 8.230 nan 0.000 0.431 873 T N -0.060 114.516 114.554 0.037 0.000 2.898 873 T HA 0.320 4.666 4.350 -0.005 0.000 0.301 873 T C 1.118 175.867 174.700 0.082 0.000 1.049 873 T CA 0.832 62.964 62.100 0.053 0.000 1.095 873 T CB 0.612 69.502 68.868 0.038 0.000 0.976 873 T HN 1.028 nan 8.240 nan 0.000 0.539 874 H N 1.655 120.731 119.070 0.010 0.000 2.387 874 H HA -0.077 4.476 4.556 -0.006 0.000 0.299 874 H C 2.346 177.703 175.328 0.049 0.000 1.099 874 H CA 2.323 58.382 56.048 0.018 0.000 1.315 874 H CB -0.464 29.292 29.762 -0.009 0.000 1.380 874 H HN 0.671 nan 8.280 nan 0.000 0.513 875 S N -0.476 115.189 115.700 -0.058 0.000 2.359 875 S HA -0.185 4.281 4.470 -0.005 0.000 0.224 875 S C 1.981 176.516 174.600 -0.109 0.000 1.035 875 S CA 1.699 59.836 58.200 -0.106 0.000 1.018 875 S CB -0.175 63.014 63.200 -0.018 0.000 0.876 875 S HN 0.676 nan 8.310 nan 0.000 0.448 876 E N -0.287 119.882 120.200 -0.052 0.000 2.072 876 E HA -0.150 4.197 4.350 -0.005 0.000 0.191 876 E C 2.135 178.701 176.600 -0.056 0.000 0.985 876 E CA 1.093 57.465 56.400 -0.047 0.000 0.801 876 E CB -0.307 29.381 29.700 -0.019 0.000 0.750 876 E HN 0.582 nan 8.360 nan 0.000 0.452 877 H N 1.127 120.124 119.070 -0.122 0.000 2.319 877 H HA -0.121 4.432 4.556 -0.006 0.000 0.299 877 H C 2.247 177.473 175.328 -0.170 0.000 1.092 877 H CA 1.899 57.873 56.048 -0.124 0.000 1.302 877 H CB 0.148 29.858 29.762 -0.086 0.000 1.373 877 H HN 0.011 nan 8.280 nan 0.000 0.497 878 R N 0.194 120.605 120.500 -0.149 0.000 2.081 878 R HA -0.092 4.245 4.340 -0.005 0.000 0.235 878 R C 2.535 178.736 176.300 -0.164 0.000 1.131 878 R CA 1.300 57.284 56.100 -0.194 0.000 0.960 878 R CB -0.258 29.847 30.300 -0.325 0.000 0.856 878 R HN 0.321 nan 8.270 nan 0.000 0.436 879 A N 0.846 123.577 122.820 -0.148 0.000 1.902 879 A HA -0.156 4.161 4.320 -0.005 0.000 0.217 879 A C 1.990 179.491 177.584 -0.137 0.000 1.181 879 A CA 1.179 53.144 52.037 -0.121 0.000 0.623 879 A CB -0.516 18.425 19.000 -0.098 0.000 0.818 879 A HN 0.377 nan 8.150 nan 0.000 0.443 880 L N -1.632 119.485 121.223 -0.177 0.000 2.072 880 L HA 0.005 4.341 4.340 -0.005 0.000 0.205 880 L C 2.362 179.096 176.870 -0.227 0.000 1.079 880 L CA 2.281 57.003 54.840 -0.197 0.000 0.752 880 L CB -0.528 41.403 42.059 -0.214 0.000 0.906 880 L HN 0.378 nan 8.230 nan 0.000 0.436 881 M N -1.029 118.395 119.600 -0.294 0.000 2.159 881 M HA -0.164 4.312 4.480 -0.005 0.000 0.263 881 M C 2.343 178.544 176.300 -0.165 0.000 1.063 881 M CA 1.691 56.830 55.300 -0.268 0.000 1.110 881 M CB -0.463 31.967 32.600 -0.283 0.000 1.374 881 M HN 0.251 nan 8.290 nan 0.000 0.411 882 S N -0.154 115.465 115.700 -0.133 0.000 2.356 882 S HA -0.201 4.265 4.470 -0.005 0.000 0.223 882 S C 1.839 176.388 174.600 -0.084 0.000 1.032 882 S CA 1.544 59.687 58.200 -0.094 0.000 1.005 882 S CB -0.424 62.725 63.200 -0.085 0.000 0.867 882 S HN 0.617 nan 8.310 nan 0.000 0.449 883 E N 0.702 120.849 120.200 -0.088 0.000 2.049 883 E HA -0.238 4.109 4.350 -0.005 0.000 0.198 883 E C 2.125 178.688 176.600 -0.062 0.000 1.007 883 E CA 1.437 57.803 56.400 -0.057 0.000 0.809 883 E CB -0.249 29.417 29.700 -0.056 0.000 0.749 883 E HN 0.322 nan 8.360 nan 0.000 0.450 884 L N 1.460 122.619 121.223 -0.108 0.000 2.013 884 L HA -0.228 4.109 4.340 -0.005 0.000 0.212 884 L C 2.077 178.876 176.870 -0.118 0.000 1.073 884 L CA 2.080 56.839 54.840 -0.134 0.000 0.753 884 L CB -0.387 41.559 42.059 -0.188 0.000 0.890 884 L HN 0.015 nan 8.230 nan 0.000 0.432 885 K N -0.683 119.671 120.400 -0.078 0.000 2.097 885 K HA -0.075 4.242 4.320 -0.005 0.000 0.205 885 K C 2.107 178.705 176.600 -0.003 0.000 1.050 885 K CA 1.633 57.905 56.287 -0.025 0.000 0.938 885 K CB -0.220 32.276 32.500 -0.006 0.000 0.718 885 K HN 0.388 nan 8.250 nan 0.000 0.442 886 I N 1.003 121.563 120.570 -0.017 0.000 2.252 886 I HA -0.272 3.895 4.170 -0.005 0.000 0.245 886 I C 2.056 178.204 176.117 0.050 0.000 1.102 886 I CA 1.114 62.427 61.300 0.022 0.000 1.385 886 I CB -0.157 37.835 38.000 -0.014 0.000 1.064 886 I HN 0.121 nan 8.210 nan 0.000 0.414 887 L N 0.261 121.477 121.223 -0.010 0.000 2.083 887 L HA -0.211 4.126 4.340 -0.005 0.000 0.209 887 L C 2.464 179.288 176.870 -0.077 0.000 1.083 887 L CA 1.385 56.207 54.840 -0.030 0.000 0.752 887 L CB -0.359 41.670 42.059 -0.049 0.000 0.899 887 L HN 0.217 nan 8.230 nan 0.000 0.433 888 I N -0.864 119.616 120.570 -0.149 0.000 2.202 888 I HA -0.334 3.832 4.170 -0.005 0.000 0.242 888 I C 2.629 178.778 176.117 0.054 0.000 1.091 888 I CA 1.470 62.677 61.300 -0.155 0.000 1.368 888 I CB -0.399 37.474 38.000 -0.211 0.000 1.058 888 I HN 0.318 nan 8.210 nan 0.000 0.410 889 H N 1.240 120.307 119.070 -0.004 0.000 2.352 889 H HA -0.157 4.396 4.556 -0.006 0.000 0.299 889 H C 2.136 177.480 175.328 0.026 0.000 1.097 889 H CA 1.929 57.989 56.048 0.020 0.000 1.311 889 H CB -0.128 29.632 29.762 -0.005 0.000 1.377 889 H HN 0.243 nan 8.280 nan 0.000 0.504 890 I N 0.005 120.523 120.570 -0.087 0.000 2.179 890 I HA -0.075 4.092 4.170 -0.005 0.000 0.242 890 I C 1.650 177.798 176.117 0.052 0.000 1.088 890 I CA 1.025 62.256 61.300 -0.116 0.000 1.357 890 I CB -0.629 37.384 38.000 0.021 0.000 1.051 890 I HN 0.707 nan 8.210 nan 0.000 0.409 891 G N -0.140 108.753 108.800 0.155 0.000 2.681 891 G HA2 -0.257 3.699 3.960 -0.005 0.000 0.220 891 G HA3 -0.257 3.699 3.960 -0.005 0.000 0.220 891 G C -0.353 174.754 174.900 0.345 0.000 1.353 891 G CA -0.280 44.985 45.100 0.275 0.000 0.872 891 G HN 0.470 nan 8.290 nan 0.000 0.557 892 H N 0.926 120.105 119.070 0.181 0.000 2.502 892 H HA 0.629 5.181 4.556 -0.006 0.000 0.327 892 H C -0.624 174.516 175.328 -0.314 0.000 1.099 892 H CA 0.059 56.108 56.048 0.001 0.000 1.323 892 H CB 1.021 30.793 29.762 0.015 0.000 1.450 892 H HN 0.751 nan 8.280 nan 0.000 0.502 893 H N 4.928 123.270 119.070 -1.213 0.000 3.046 893 H HA -0.003 4.550 4.556 -0.005 0.000 0.363 893 H C 0.115 174.901 175.328 -0.902 0.000 1.203 893 H CA -0.622 54.736 56.048 -1.149 0.000 1.169 893 H CB 1.833 30.592 29.762 -1.672 0.000 1.851 893 H HN 0.585 nan 8.280 nan 0.000 0.546 894 L N 3.864 124.601 121.223 -0.810 0.000 2.129 894 L HA -0.141 4.196 4.340 -0.005 0.000 0.212 894 L C 0.318 177.084 176.870 -0.174 0.000 1.087 894 L CA 2.095 56.708 54.840 -0.379 0.000 0.757 894 L CB -0.396 41.482 42.059 -0.301 0.000 0.896 894 L HN 0.588 nan 8.230 nan 0.000 0.434 895 N N -1.481 117.236 118.700 0.029 0.000 2.321 895 N HA 0.216 4.953 4.740 -0.005 0.000 0.242 895 N C -0.723 174.767 175.510 -0.033 0.000 1.141 895 N CA 0.232 53.301 53.050 0.031 0.000 0.864 895 N CB 0.794 39.320 38.487 0.065 0.000 1.100 895 N HN 0.276 nan 8.380 nan 0.000 0.510 896 V N -3.521 116.341 119.914 -0.087 0.000 3.074 896 V HA 0.560 4.677 4.120 -0.005 0.000 0.314 896 V C 0.091 176.117 176.094 -0.113 0.000 1.117 896 V CA -0.995 61.240 62.300 -0.108 0.000 1.014 896 V CB 1.707 33.484 31.823 -0.077 0.000 1.057 896 V HN -0.279 nan 8.190 nan 0.000 0.438 897 V N 3.924 123.766 119.914 -0.120 0.000 2.387 897 V HA 0.260 4.377 4.120 -0.005 0.000 0.260 897 V C 0.451 176.551 176.094 0.009 0.000 1.054 897 V CA -0.173 62.104 62.300 -0.039 0.000 0.967 897 V CB -0.498 31.329 31.823 0.007 0.000 1.036 897 V HN 0.899 nan 8.190 nan 0.000 0.481 898 N N 3.405 122.124 118.700 0.033 0.000 2.530 898 N HA 0.278 5.015 4.740 -0.005 0.000 0.277 898 N C -0.270 175.314 175.510 0.123 0.000 1.168 898 N CA -0.630 52.465 53.050 0.074 0.000 0.979 898 N CB 1.943 40.507 38.487 0.127 0.000 1.141 898 N HN 0.484 nan 8.380 nan 0.000 0.459 899 L N 1.968 123.250 121.223 0.098 0.000 2.455 899 L HA 0.076 4.413 4.340 -0.005 0.000 0.272 899 L C 0.691 177.668 176.870 0.179 0.000 1.174 899 L CA 0.550 55.419 54.840 0.050 0.000 0.869 899 L CB 0.232 42.182 42.059 -0.183 0.000 1.130 899 L HN 0.553 nan 8.230 nan 0.000 0.474 900 L N 4.286 125.608 121.223 0.165 0.000 2.609 900 L HA 0.540 4.877 4.340 -0.005 0.000 0.230 900 L C 0.884 177.925 176.870 0.285 0.000 1.064 900 L CA 0.332 55.298 54.840 0.209 0.000 0.873 900 L CB 0.143 42.228 42.059 0.044 0.000 1.139 900 L HN 0.837 nan 8.230 nan 0.000 0.490 901 G N -0.384 108.559 108.800 0.238 0.000 2.349 901 G HA2 0.642 4.599 3.960 -0.005 0.000 0.294 901 G HA3 0.642 4.599 3.960 -0.005 0.000 0.294 901 G C -2.216 172.818 174.900 0.223 0.000 1.380 901 G CA 0.127 45.416 45.100 0.316 0.000 0.811 901 G HN 0.077 nan 8.290 nan 0.000 0.519 902 A N -1.638 121.364 122.820 0.305 0.000 2.606 902 A HA 0.691 5.008 4.320 -0.005 0.000 0.293 902 A C -1.073 176.653 177.584 0.237 0.000 1.082 902 A CA -0.302 51.856 52.037 0.203 0.000 0.685 902 A CB 1.166 20.245 19.000 0.132 0.000 1.284 902 A HN 1.730 nan 8.150 nan 0.000 0.408 903 C N 1.801 121.182 119.300 0.136 0.000 2.321 903 C HA 0.633 5.090 4.460 -0.005 0.000 0.323 903 C C 1.410 176.432 174.990 0.052 0.000 1.191 903 C CA 0.250 59.345 59.018 0.128 0.000 1.455 903 C CB -0.215 27.599 27.740 0.122 0.000 2.083 903 C HN 1.009 nan 8.230 nan 0.000 0.442 904 T N -1.535 113.051 114.554 0.053 0.000 2.958 904 T HA 0.166 4.512 4.350 -0.005 0.000 0.256 904 T C 0.438 175.170 174.700 0.054 0.000 0.983 904 T CA -0.072 62.025 62.100 -0.006 0.000 0.924 904 T CB 0.060 68.832 68.868 -0.159 0.000 1.136 904 T HN 0.558 nan 8.240 nan 0.000 0.506 905 K N 2.710 123.159 120.400 0.082 0.000 2.414 905 K HA 0.314 4.631 4.320 -0.005 0.000 0.272 905 K C -2.483 174.151 176.600 0.058 0.000 0.993 905 K CA -1.420 54.913 56.287 0.076 0.000 0.964 905 K CB 0.058 32.602 32.500 0.073 0.000 0.925 905 K HN 0.191 nan 8.250 nan 0.000 0.487 906 P HA -0.051 nan 4.420 nan 0.000 0.267 906 P C 0.443 177.762 177.300 0.030 0.000 1.201 906 P CA 0.540 63.661 63.100 0.035 0.000 0.775 906 P CB 0.448 32.163 31.700 0.026 0.000 0.854 907 G N -0.403 108.412 108.800 0.024 0.000 2.176 907 G HA2 0.077 4.034 3.960 -0.005 0.000 0.232 907 G HA3 0.077 4.034 3.960 -0.005 0.000 0.232 907 G C 0.277 175.190 174.900 0.022 0.000 0.986 907 G CA -0.274 44.838 45.100 0.020 0.000 0.643 907 G HN 0.968 nan 8.290 nan 0.000 0.522 908 G N -0.842 107.975 108.800 0.028 0.000 2.645 908 G HA2 0.806 4.763 3.960 -0.005 0.000 0.292 908 G HA3 0.806 4.763 3.960 -0.005 0.000 0.292 908 G C -3.004 171.915 174.900 0.033 0.000 1.415 908 G CA -0.123 44.993 45.100 0.028 0.000 0.785 908 G HN 0.337 nan 8.290 nan 0.000 0.483 909 P HA 0.306 nan 4.420 nan 0.000 0.272 909 P C -0.329 176.988 177.300 0.027 0.000 1.223 909 P CA -0.521 62.596 63.100 0.029 0.000 0.784 909 P CB 1.114 32.824 31.700 0.016 0.000 0.923 910 L N 3.233 124.471 121.223 0.025 0.000 2.477 910 L HA 0.218 4.555 4.340 -0.005 0.000 0.272 910 L C -0.220 176.623 176.870 -0.045 0.000 1.157 910 L CA 0.910 55.737 54.840 -0.022 0.000 0.889 910 L CB -0.736 41.274 42.059 -0.081 0.000 1.158 910 L HN 0.314 nan 8.230 nan 0.000 0.473 911 M N 5.062 124.640 119.600 -0.036 0.000 2.457 911 M HA 0.506 4.983 4.480 -0.005 0.000 0.300 911 M C -1.250 175.026 176.300 -0.040 0.000 1.141 911 M CA -0.751 54.530 55.300 -0.031 0.000 0.901 911 M CB 2.377 34.985 32.600 0.012 0.000 1.687 911 M HN 0.224 nan 8.290 nan 0.000 0.449 912 V N 4.282 124.157 119.914 -0.064 0.000 2.444 912 V HA 0.547 4.664 4.120 -0.005 0.000 0.294 912 V C -0.567 175.494 176.094 -0.055 0.000 1.022 912 V CA -0.541 61.718 62.300 -0.068 0.000 0.850 912 V CB 1.827 33.582 31.823 -0.113 0.000 0.992 912 V HN 0.698 nan 8.190 nan 0.000 0.426 913 I N 6.158 126.714 120.570 -0.023 0.000 2.378 913 I HA 0.692 4.858 4.170 -0.005 0.000 0.291 913 I C -0.175 175.943 176.117 0.000 0.000 0.992 913 I CA -0.769 60.514 61.300 -0.028 0.000 1.154 913 I CB 1.788 39.751 38.000 -0.062 0.000 1.315 913 I HN 0.525 nan 8.210 nan 0.000 0.448 914 V N 1.528 121.453 119.914 0.019 0.000 3.141 914 V HA 0.544 4.661 4.120 -0.005 0.000 0.312 914 V C -0.264 175.887 176.094 0.094 0.000 1.157 914 V CA -1.009 61.339 62.300 0.080 0.000 1.041 914 V CB 1.755 33.668 31.823 0.150 0.000 1.071 914 V HN 0.711 nan 8.190 nan 0.000 0.441 915 E N 1.207 121.476 120.200 0.115 0.000 2.442 915 E HA 0.194 4.541 4.350 -0.005 0.000 0.262 915 E C -1.219 175.474 176.600 0.155 0.000 1.004 915 E CA 0.252 56.722 56.400 0.117 0.000 0.928 915 E CB 0.641 30.394 29.700 0.088 0.000 0.937 915 E HN 0.597 nan 8.360 nan 0.000 0.446 916 F N 3.115 123.063 119.950 -0.003 0.000 2.420 916 F HA 0.331 4.856 4.527 -0.003 0.000 0.342 916 F C -0.825 174.955 175.800 -0.033 0.000 1.113 916 F CA -1.108 56.880 58.000 -0.021 0.000 1.059 916 F CB 0.811 39.787 39.000 -0.040 0.000 1.128 916 F HN 0.340 nan 8.300 nan 0.000 0.475 917 C N 7.486 126.322 119.300 -0.775 0.000 2.335 917 C HA 0.281 4.738 4.460 -0.005 0.000 0.318 917 C C 1.053 175.457 174.990 -0.978 0.000 1.150 917 C CA -0.991 57.663 59.018 -0.607 0.000 1.466 917 C CB 0.175 27.743 27.740 -0.287 0.000 2.024 917 C HN 0.992 nan 8.230 nan 0.000 0.429 918 K N 0.665 120.459 120.400 -1.009 0.000 2.362 918 K HA -0.009 4.308 4.320 -0.005 0.000 0.200 918 K C 0.498 176.645 176.600 -0.755 0.000 1.046 918 K CA 1.708 57.391 56.287 -1.007 0.000 0.952 918 K CB -0.152 31.963 32.500 -0.642 0.000 0.753 918 K HN 0.519 nan 8.250 nan 0.000 0.466 919 F N 1.420 121.195 119.950 -0.292 0.000 2.765 919 F HA 0.310 4.834 4.527 -0.004 0.000 0.302 919 F C 1.432 177.128 175.800 -0.174 0.000 1.111 919 F CA 0.252 58.122 58.000 -0.217 0.000 1.359 919 F CB 0.202 38.984 39.000 -0.363 0.000 1.097 919 F HN 0.333 nan 8.300 nan 0.000 0.577 920 G N 1.317 110.058 108.800 -0.099 0.000 2.598 920 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.244 920 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.244 920 G C -0.224 174.651 174.900 -0.042 0.000 1.302 920 G CA -0.284 44.782 45.100 -0.057 0.000 0.903 920 G HN 0.649 nan 8.290 nan 0.000 0.575 921 N N -0.379 118.318 118.700 -0.005 0.000 2.513 921 N HA 0.465 5.202 4.740 -0.005 0.000 0.274 921 N C 1.249 176.763 175.510 0.008 0.000 1.189 921 N CA -0.028 53.017 53.050 -0.009 0.000 0.975 921 N CB 1.237 39.728 38.487 0.007 0.000 1.157 921 N HN 0.831 nan 8.380 nan 0.000 0.465 922 L N 1.548 122.754 121.223 -0.027 0.000 2.141 922 L HA -0.042 4.294 4.340 -0.005 0.000 0.209 922 L C 2.234 179.123 176.870 0.031 0.000 1.094 922 L CA 1.500 56.320 54.840 -0.033 0.000 0.763 922 L CB -1.118 40.880 42.059 -0.102 0.000 0.908 922 L HN 0.885 nan 8.230 nan 0.000 0.437 923 S N -1.638 114.084 115.700 0.038 0.000 2.348 923 S HA -0.195 4.271 4.470 -0.005 0.000 0.221 923 S C 1.922 176.544 174.600 0.036 0.000 1.033 923 S CA 1.960 60.191 58.200 0.051 0.000 1.010 923 S CB -0.373 62.876 63.200 0.082 0.000 0.891 923 S HN 0.612 nan 8.310 nan 0.000 0.442 924 T N 0.527 115.110 114.554 0.049 0.000 2.788 924 T HA -0.079 4.267 4.350 -0.005 0.000 0.268 924 T C 1.478 176.202 174.700 0.039 0.000 1.044 924 T CA 1.539 63.663 62.100 0.041 0.000 1.139 924 T CB -0.545 68.355 68.868 0.053 0.000 0.867 924 T HN 0.589 nan 8.240 nan 0.000 0.454 925 Y N 1.901 122.168 120.300 -0.056 0.000 2.114 925 Y HA -0.071 4.475 4.550 -0.006 0.000 0.284 925 Y C 1.999 177.832 175.900 -0.112 0.000 1.143 925 Y CA 1.147 59.199 58.100 -0.080 0.000 1.135 925 Y CB -0.563 37.832 38.460 -0.107 0.000 0.980 925 Y HN 0.106 nan 8.280 nan 0.000 0.499 926 L N -0.191 120.941 121.223 -0.153 0.000 2.083 926 L HA -0.231 4.106 4.340 -0.005 0.000 0.209 926 L C 2.627 179.319 176.870 -0.296 0.000 1.083 926 L CA 1.439 56.112 54.840 -0.278 0.000 0.752 926 L CB -0.592 41.366 42.059 -0.169 0.000 0.899 926 L HN 0.153 nan 8.230 nan 0.000 0.433 927 R N 0.119 120.508 120.500 -0.186 0.000 2.091 927 R HA -0.169 4.168 4.340 -0.005 0.000 0.238 927 R C 2.539 178.721 176.300 -0.197 0.000 1.136 927 R CA 1.784 57.789 56.100 -0.157 0.000 0.959 927 R CB -0.559 29.696 30.300 -0.075 0.000 0.856 927 R HN 0.490 nan 8.270 nan 0.000 0.437 928 S N 0.512 116.073 115.700 -0.231 0.000 2.507 928 S HA -0.040 4.427 4.470 -0.005 0.000 0.235 928 S C 1.311 175.713 174.600 -0.329 0.000 0.988 928 S CA 0.875 58.931 58.200 -0.241 0.000 0.944 928 S CB 0.157 63.232 63.200 -0.209 0.000 0.762 928 S HN 0.104 nan 8.310 nan 0.000 0.526 929 K N 0.552 120.697 120.400 -0.426 0.000 2.399 929 K HA 0.320 4.636 4.320 -0.005 0.000 0.204 929 K C 1.394 177.774 176.600 -0.366 0.000 1.023 929 K CA -0.290 55.731 56.287 -0.444 0.000 1.127 929 K CB -0.007 32.159 32.500 -0.557 0.000 0.856 929 K HN 0.276 nan 8.250 nan 0.000 0.514 930 R N 1.177 121.493 120.500 -0.308 0.000 2.133 930 R HA -0.085 4.252 4.340 -0.005 0.000 0.247 930 R C 0.767 176.959 176.300 -0.179 0.000 1.151 930 R CA 1.121 57.060 56.100 -0.268 0.000 0.971 930 R CB -0.094 30.107 30.300 -0.164 0.000 0.866 930 R HN 0.249 nan 8.270 nan 0.000 0.447 931 N N 0.625 119.219 118.700 -0.176 0.000 2.230 931 N HA 0.006 4.743 4.740 -0.005 0.000 0.202 931 N C -0.279 175.063 175.510 -0.281 0.000 1.119 931 N CA 0.254 53.226 53.050 -0.130 0.000 0.851 931 N CB 0.687 39.122 38.487 -0.087 0.000 0.990 931 N HN 0.353 nan 8.380 nan 0.000 0.497 932 E N 0.210 120.123 120.200 -0.477 0.000 3.388 932 E HA 0.156 4.503 4.350 -0.005 0.000 0.214 932 E C -1.194 174.952 176.600 -0.757 0.000 1.040 932 E CA -0.314 55.433 56.400 -1.089 0.000 1.327 932 E CB 0.374 29.525 29.700 -0.916 0.000 1.243 932 E HN 0.078 nan 8.360 nan 0.000 0.444 933 F N 1.099 120.800 119.950 -0.416 0.000 2.539 933 F HA 0.495 5.018 4.527 -0.006 0.000 0.318 933 F C -1.399 174.483 175.800 0.136 0.000 1.135 933 F CA -1.129 56.781 58.000 -0.149 0.000 0.915 933 F CB 1.412 40.222 39.000 -0.317 0.000 1.176 933 F HN -0.118 nan 8.300 nan 0.000 0.440 934 V N 9.138 128.715 119.914 -0.561 0.000 2.656 934 V HA 0.479 4.595 4.120 -0.005 0.000 0.307 934 V C -2.047 173.423 176.094 -1.040 0.000 1.051 934 V CA -2.259 59.679 62.300 -0.604 0.000 0.893 934 V CB 2.289 33.986 31.823 -0.209 0.000 0.999 934 V HN 0.674 nan 8.190 nan 0.000 0.426 935 P HA -0.098 nan 4.420 nan 0.000 0.217 935 P C -0.712 176.039 177.300 -0.915 0.000 1.162 935 P CA 1.863 64.519 63.100 -0.740 0.000 0.901 935 P CB 0.006 31.487 31.700 -0.365 0.000 0.793 998 L N 2.616 123.678 121.223 -0.269 0.000 2.395 998 L HA 0.713 5.049 4.340 -0.005 0.000 0.269 998 L C 0.449 177.175 176.870 -0.240 0.000 1.133 998 L CA -0.218 54.366 54.840 -0.427 0.000 0.812 998 L CB 1.381 43.352 42.059 -0.147 0.000 1.125 998 L HN 0.819 nan 8.230 nan 0.000 0.452 999 T N -1.864 112.624 114.554 -0.110 0.000 2.831 999 T HA 0.401 4.748 4.350 -0.005 0.000 0.287 999 T C 0.944 175.672 174.700 0.047 0.000 1.070 999 T CA -0.911 61.094 62.100 -0.158 0.000 1.010 999 T CB 1.047 69.901 68.868 -0.023 0.000 1.264 999 T HN 0.402 nan 8.240 nan 0.000 0.532 1000 L N 0.159 121.331 121.223 -0.084 0.000 2.079 1000 L HA -0.074 4.262 4.340 -0.005 0.000 0.210 1000 L C 2.904 179.803 176.870 0.048 0.000 1.081 1000 L CA 1.923 56.797 54.840 0.056 0.000 0.752 1000 L CB -0.570 41.422 42.059 -0.112 0.000 0.896 1000 L HN 0.870 nan 8.230 nan 0.000 0.433 1001 E N -0.146 120.045 120.200 -0.015 0.000 2.070 1001 E HA -0.277 4.069 4.350 -0.005 0.000 0.197 1001 E C 1.974 178.470 176.600 -0.175 0.000 1.004 1001 E CA 1.882 58.235 56.400 -0.078 0.000 0.805 1001 E CB -0.041 29.583 29.700 -0.126 0.000 0.744 1001 E HN 0.502 nan 8.360 nan 0.000 0.451 1002 H N -0.417 118.516 119.070 -0.229 0.000 2.321 1002 H HA -0.037 4.516 4.556 -0.006 0.000 0.300 1002 H C 2.022 176.901 175.328 -0.749 0.000 1.087 1002 H CA 1.724 57.460 56.048 -0.521 0.000 1.319 1002 H CB -0.187 29.315 29.762 -0.433 0.000 1.379 1002 H HN 0.158 nan 8.280 nan 0.000 0.501 1003 L N -0.271 120.804 121.223 -0.246 0.000 2.056 1003 L HA -0.122 4.214 4.340 -0.005 0.000 0.207 1003 L C 2.156 178.998 176.870 -0.047 0.000 1.078 1003 L CA 1.131 55.802 54.840 -0.283 0.000 0.749 1003 L CB -0.469 41.241 42.059 -0.582 0.000 0.901 1003 L HN 0.255 nan 8.230 nan 0.000 0.433 1004 I N -0.564 120.090 120.570 0.140 0.000 2.226 1004 I HA -0.337 3.830 4.170 -0.005 0.000 0.245 1004 I C 2.895 179.112 176.117 0.166 0.000 1.100 1004 I CA 1.069 62.517 61.300 0.247 0.000 1.374 1004 I CB -0.449 37.651 38.000 0.167 0.000 1.057 1004 I HN 0.426 nan 8.210 nan 0.000 0.413 1005 C N 0.597 119.905 119.300 0.014 0.000 2.429 1005 C HA -0.228 4.229 4.460 -0.005 0.000 0.277 1005 C C 2.906 178.028 174.990 0.220 0.000 1.262 1005 C CA 0.833 59.892 59.018 0.068 0.000 1.733 1005 C CB -0.960 26.715 27.740 -0.107 0.000 2.010 1005 C HN 0.466 nan 8.230 nan 0.000 0.483 1006 Y N 1.606 121.993 120.300 0.144 0.000 2.165 1006 Y HA -0.108 4.439 4.550 -0.005 0.000 0.286 1006 Y C 2.934 178.938 175.900 0.174 0.000 1.155 1006 Y CA 1.674 59.844 58.100 0.116 0.000 1.164 1006 Y CB -1.331 37.158 38.460 0.049 0.000 0.978 1006 Y HN 0.330 nan 8.280 nan 0.000 0.513 1007 S N -0.021 115.899 115.700 0.366 0.000 2.356 1007 S HA -0.189 4.278 4.470 -0.005 0.000 0.223 1007 S C 1.879 176.772 174.600 0.487 0.000 1.032 1007 S CA 1.309 59.749 58.200 0.399 0.000 1.005 1007 S CB -0.816 62.627 63.200 0.404 0.000 0.867 1007 S HN 0.471 nan 8.310 nan 0.000 0.449 1008 F N 2.444 122.549 119.950 0.257 0.000 2.102 1008 F HA -0.146 4.377 4.527 -0.006 0.000 0.298 1008 F C 2.364 178.272 175.800 0.179 0.000 1.105 1008 F CA 1.559 59.680 58.000 0.201 0.000 1.239 1008 F CB -0.640 38.434 39.000 0.125 0.000 0.991 1008 F HN 0.170 nan 8.300 nan 0.000 0.474 1009 Q N -0.226 119.618 119.800 0.073 0.000 2.084 1009 Q HA -0.165 4.172 4.340 -0.005 0.000 0.202 1009 Q C 2.339 178.327 176.000 -0.020 0.000 0.978 1009 Q CA 1.933 57.714 55.803 -0.037 0.000 0.844 1009 Q CB -0.454 28.356 28.738 0.121 0.000 0.898 1009 Q HN 0.377 nan 8.270 nan 0.000 0.426 1010 V N 1.005 120.988 119.914 0.115 0.000 2.295 1010 V HA -0.290 3.827 4.120 -0.005 0.000 0.246 1010 V C 2.320 178.405 176.094 -0.015 0.000 1.049 1010 V CA 1.828 64.203 62.300 0.125 0.000 1.024 1010 V CB -1.075 30.952 31.823 0.340 0.000 0.648 1010 V HN 0.398 nan 8.190 nan 0.000 0.447 1011 A N -0.443 122.381 122.820 0.006 0.000 1.908 1011 A HA -0.280 4.037 4.320 -0.005 0.000 0.218 1011 A C 2.328 179.762 177.584 -0.250 0.000 1.181 1011 A CA 2.173 54.071 52.037 -0.233 0.000 0.627 1011 A CB -0.503 18.445 19.000 -0.088 0.000 0.818 1011 A HN 0.522 nan 8.150 nan 0.000 0.445 1012 K N -1.075 119.159 120.400 -0.277 0.000 2.057 1012 K HA -0.127 4.190 4.320 -0.005 0.000 0.207 1012 K C 2.158 178.567 176.600 -0.317 0.000 1.049 1012 K CA 1.128 57.257 56.287 -0.264 0.000 0.931 1012 K CB -0.478 31.852 32.500 -0.284 0.000 0.714 1012 K HN 0.497 nan 8.250 nan 0.000 0.440 1013 G N 1.029 109.655 108.800 -0.290 0.000 2.418 1013 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.217 1013 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.217 1013 G C 1.434 176.139 174.900 -0.325 0.000 1.158 1013 G CA 0.581 45.484 45.100 -0.330 0.000 0.771 1013 G HN 0.082 nan 8.290 nan 0.000 0.545 1014 M N 0.464 119.781 119.600 -0.472 0.000 2.156 1014 M HA 0.052 4.528 4.480 -0.005 0.000 0.264 1014 M C 2.257 178.177 176.300 -0.633 0.000 1.067 1014 M CA 0.993 55.822 55.300 -0.784 0.000 1.131 1014 M CB -1.069 30.505 32.600 -1.711 0.000 1.368 1014 M HN 0.485 nan 8.290 nan 0.000 0.416 1015 E N -0.128 119.830 120.200 -0.405 0.000 2.097 1015 E HA -0.261 4.085 4.350 -0.005 0.000 0.196 1015 E C 2.007 178.531 176.600 -0.127 0.000 1.000 1015 E CA 1.434 57.752 56.400 -0.135 0.000 0.804 1015 E CB -0.256 29.418 29.700 -0.043 0.000 0.740 1015 E HN 0.365 nan 8.360 nan 0.000 0.454 1016 F N 1.371 121.106 119.950 -0.358 0.000 2.075 1016 F HA -0.180 4.344 4.527 -0.005 0.000 0.297 1016 F C 1.984 177.643 175.800 -0.234 0.000 1.113 1016 F CA 1.509 59.303 58.000 -0.344 0.000 1.218 1016 F CB -0.387 38.206 39.000 -0.677 0.000 0.984 1016 F HN -0.000 nan 8.300 nan 0.000 0.472 1017 L N 0.130 121.129 121.223 -0.374 0.000 2.012 1017 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 1017 L C 2.847 179.538 176.870 -0.298 0.000 1.073 1017 L CA 1.315 55.923 54.840 -0.386 0.000 0.748 1017 L CB -1.311 40.630 42.059 -0.198 0.000 0.891 1017 L HN 0.305 nan 8.230 nan 0.000 0.431 1018 A N 0.164 122.861 122.820 -0.206 0.000 1.908 1018 A HA -0.254 4.063 4.320 -0.005 0.000 0.218 1018 A C 2.511 180.028 177.584 -0.112 0.000 1.181 1018 A CA 2.159 54.141 52.037 -0.092 0.000 0.627 1018 A CB -0.755 18.255 19.000 0.016 0.000 0.818 1018 A HN 0.556 nan 8.150 nan 0.000 0.445 1019 S N -0.678 114.922 115.700 -0.168 0.000 2.423 1019 S HA -0.106 4.360 4.470 -0.005 0.000 0.231 1019 S C 1.587 176.065 174.600 -0.203 0.000 1.014 1019 S CA 0.924 59.033 58.200 -0.150 0.000 0.965 1019 S CB -0.286 62.837 63.200 -0.127 0.000 0.785 1019 S HN 0.494 nan 8.310 nan 0.000 0.495 1020 R N 1.144 121.445 120.500 -0.331 0.000 2.320 1020 R HA 0.287 4.623 4.340 -0.005 0.000 0.211 1020 R C 0.027 176.257 176.300 -0.116 0.000 0.931 1020 R CA 0.129 56.053 56.100 -0.293 0.000 1.071 1020 R CB -0.819 29.193 30.300 -0.479 0.000 1.025 1020 R HN 0.533 nan 8.270 nan 0.000 0.495 1021 K N -0.321 120.023 120.400 -0.093 0.000 3.125 1021 K HA -0.153 4.164 4.320 -0.005 0.000 0.268 1021 K C -0.704 175.883 176.600 -0.021 0.000 1.078 1021 K CA 0.488 56.757 56.287 -0.030 0.000 0.775 1021 K CB -2.074 30.427 32.500 0.002 0.000 1.253 1021 K HN 0.221 nan 8.250 nan 0.000 0.486 1022 C N 0.026 119.295 119.300 -0.052 0.000 2.399 1022 C HA 0.752 5.208 4.460 -0.005 0.000 0.348 1022 C C 0.436 175.421 174.990 -0.008 0.000 1.183 1022 C CA -0.952 58.042 59.018 -0.041 0.000 2.023 1022 C CB 0.545 28.241 27.740 -0.073 0.000 2.361 1022 C HN 0.339 nan 8.230 nan 0.000 0.521 1023 I N 1.183 121.757 120.570 0.007 0.000 2.509 1023 I HA 0.296 4.463 4.170 -0.005 0.000 0.293 1023 I C 1.046 177.184 176.117 0.036 0.000 1.020 1023 I CA -0.148 61.191 61.300 0.064 0.000 1.088 1023 I CB 1.133 39.190 38.000 0.094 0.000 1.267 1023 I HN 0.751 nan 8.210 nan 0.000 0.430 1024 H N 5.770 124.849 119.070 0.015 0.000 2.306 1024 H HA 0.157 4.709 4.556 -0.006 0.000 0.307 1024 H C 0.811 176.127 175.328 -0.020 0.000 1.061 1024 H CA 1.881 57.920 56.048 -0.015 0.000 1.359 1024 H CB 0.494 30.253 29.762 -0.005 0.000 1.407 1024 H HN 0.625 nan 8.280 nan 0.000 0.517 1025 R N -0.881 119.788 120.500 0.282 0.000 3.426 1025 R HA -0.155 4.182 4.340 -0.005 0.000 0.478 1025 R C -0.556 175.914 176.300 0.282 0.000 0.673 1025 R CA 1.188 57.399 56.100 0.186 0.000 1.455 1025 R CB -1.514 28.565 30.300 -0.369 0.000 2.122 1025 R HN 0.325 nan 8.270 nan 0.000 0.418 1026 D N 0.523 121.190 120.400 0.445 0.000 2.945 1026 D HA 0.176 4.813 4.640 -0.005 0.000 0.340 1026 D C -1.321 175.066 176.300 0.145 0.000 1.240 1026 D CA -0.418 53.732 54.000 0.250 0.000 0.749 1026 D CB 0.479 41.346 40.800 0.113 0.000 1.217 1026 D HN 0.022 nan 8.370 nan 0.000 0.514 1027 L N 1.867 123.146 121.223 0.093 0.000 2.407 1027 L HA 0.679 5.016 4.340 -0.005 0.000 0.282 1027 L C -0.571 176.314 176.870 0.025 0.000 1.110 1027 L CA 0.068 54.840 54.840 -0.114 0.000 0.863 1027 L CB 0.088 42.180 42.059 0.054 0.000 1.207 1027 L HN 0.269 nan 8.230 nan 0.000 0.454 1028 A N 3.773 126.530 122.820 -0.105 0.000 2.594 1028 A HA 0.723 5.039 4.320 -0.005 0.000 0.295 1028 A C 0.605 178.179 177.584 -0.016 0.000 1.071 1028 A CA -0.124 51.830 52.037 -0.138 0.000 0.685 1028 A CB 0.873 19.385 19.000 -0.813 0.000 1.285 1028 A HN 0.834 nan 8.150 nan 0.000 0.405 1029 A N 0.982 123.875 122.820 0.121 0.000 1.978 1029 A HA -0.154 4.163 4.320 -0.005 0.000 0.220 1029 A C 1.931 179.526 177.584 0.019 0.000 1.170 1029 A CA 1.948 54.034 52.037 0.082 0.000 0.636 1029 A CB -0.575 18.504 19.000 0.133 0.000 0.810 1029 A HN 1.067 nan 8.150 nan 0.000 0.448 1030 R N -0.810 119.687 120.500 -0.005 0.000 2.237 1030 R HA -0.015 4.321 4.340 -0.005 0.000 0.219 1030 R C 0.239 176.523 176.300 -0.026 0.000 1.080 1030 R CA 1.492 57.580 56.100 -0.019 0.000 0.995 1030 R CB -0.378 29.897 30.300 -0.043 0.000 0.875 1030 R HN 0.335 nan 8.270 nan 0.000 0.462 1031 N N 0.551 119.224 118.700 -0.044 0.000 2.238 1031 N HA 0.167 4.903 4.740 -0.005 0.000 0.222 1031 N C -0.740 174.746 175.510 -0.041 0.000 1.133 1031 N CA 0.060 53.097 53.050 -0.021 0.000 0.854 1031 N CB 0.719 39.200 38.487 -0.009 0.000 1.041 1031 N HN 0.134 nan 8.380 nan 0.000 0.510 1032 I N 1.747 122.291 120.570 -0.043 0.000 2.378 1032 I HA 0.379 4.545 4.170 -0.005 0.000 0.291 1032 I C 0.149 176.226 176.117 -0.066 0.000 0.992 1032 I CA -0.574 60.692 61.300 -0.058 0.000 1.154 1032 I CB 1.458 39.427 38.000 -0.052 0.000 1.315 1032 I HN -0.231 nan 8.210 nan 0.000 0.448 1033 L N 5.765 126.943 121.223 -0.076 0.000 2.330 1033 L HA 0.555 4.892 4.340 -0.005 0.000 0.271 1033 L C -0.594 176.195 176.870 -0.135 0.000 1.013 1033 L CA -1.031 53.752 54.840 -0.094 0.000 0.816 1033 L CB 2.231 44.245 42.059 -0.076 0.000 1.287 1033 L HN 0.318 nan 8.230 nan 0.000 0.435 1034 L N 1.451 122.577 121.223 -0.162 0.000 2.296 1034 L HA 0.559 4.896 4.340 -0.005 0.000 0.286 1034 L C -0.010 176.839 176.870 -0.036 0.000 1.023 1034 L CA 0.537 55.269 54.840 -0.181 0.000 0.812 1034 L CB 1.598 43.414 42.059 -0.406 0.000 1.223 1034 L HN 0.705 nan 8.230 nan 0.000 0.421 1035 S N 3.096 118.798 115.700 0.003 0.000 2.753 1035 S HA 0.590 5.056 4.470 -0.005 0.000 0.302 1035 S C -0.158 174.560 174.600 0.197 0.000 1.104 1035 S CA -0.614 57.599 58.200 0.021 0.000 0.968 1035 S CB 0.684 63.861 63.200 -0.040 0.000 1.278 1035 S HN 0.726 nan 8.310 nan 0.000 0.549 1036 E N 0.732 121.022 120.200 0.150 0.000 2.392 1036 E HA 0.260 4.607 4.350 -0.005 0.000 0.256 1036 E C -0.484 176.204 176.600 0.147 0.000 1.145 1036 E CA -0.208 56.333 56.400 0.235 0.000 0.929 1036 E CB 0.239 30.027 29.700 0.146 0.000 0.998 1036 E HN 0.554 nan 8.360 nan 0.000 0.442 1037 K N 2.101 122.583 120.400 0.137 0.000 3.077 1037 K HA -0.281 4.036 4.320 -0.005 0.000 0.264 1037 K C -0.594 176.060 176.600 0.089 0.000 1.008 1037 K CA 0.423 56.764 56.287 0.091 0.000 0.740 1037 K CB -1.545 30.998 32.500 0.072 0.000 1.273 1037 K HN 0.610 nan 8.250 nan 0.000 0.477 1038 N N -1.624 117.136 118.700 0.099 0.000 2.678 1038 N HA -0.188 4.549 4.740 -0.005 0.000 0.249 1038 N C -0.356 175.261 175.510 0.179 0.000 1.119 1038 N CA 1.354 54.512 53.050 0.179 0.000 0.718 1038 N CB -0.869 37.760 38.487 0.236 0.000 1.060 1038 N HN 0.208 nan 8.380 nan 0.000 0.552 1039 V N 1.368 121.340 119.914 0.097 0.000 2.455 1039 V HA 0.228 4.345 4.120 -0.005 0.000 0.273 1039 V C 0.955 177.060 176.094 0.020 0.000 1.045 1039 V CA -0.609 61.733 62.300 0.069 0.000 0.976 1039 V CB 1.391 33.238 31.823 0.041 0.000 0.993 1039 V HN 0.134 nan 8.190 nan 0.000 0.475 1040 V N 3.341 123.270 119.914 0.026 0.000 2.612 1040 V HA 0.736 4.853 4.120 -0.005 0.000 0.301 1040 V C -0.378 175.697 176.094 -0.031 0.000 1.046 1040 V CA -0.910 61.365 62.300 -0.042 0.000 0.946 1040 V CB 1.512 33.297 31.823 -0.064 0.000 1.003 1040 V HN 0.828 nan 8.190 nan 0.000 0.459 1041 K N 4.016 124.381 120.400 -0.058 0.000 2.482 1041 K HA 0.629 4.945 4.320 -0.005 0.000 0.251 1041 K C -1.202 175.351 176.600 -0.078 0.000 0.936 1041 K CA -0.614 55.635 56.287 -0.063 0.000 0.791 1041 K CB 2.602 35.065 32.500 -0.062 0.000 1.213 1041 K HN 0.713 nan 8.250 nan 0.000 0.428 1042 I N 2.466 122.980 120.570 -0.094 0.000 2.471 1042 I HA 0.055 4.222 4.170 -0.005 0.000 0.286 1042 I C 0.012 176.026 176.117 -0.172 0.000 1.079 1042 I CA -0.564 60.667 61.300 -0.116 0.000 1.398 1042 I CB 0.659 38.586 38.000 -0.122 0.000 1.403 1042 I HN 0.554 nan 8.210 nan 0.000 0.530 1043 C N 6.341 125.542 119.300 -0.165 0.000 2.619 1043 C HA 0.018 4.475 4.460 -0.005 0.000 0.389 1043 C C 1.537 176.245 174.990 -0.470 0.000 1.314 1043 C CA -0.599 58.180 59.018 -0.399 0.000 1.678 1043 C CB -1.099 26.588 27.740 -0.088 0.000 2.398 1043 C HN 0.777 nan 8.230 nan 0.000 0.582 1044 D N 2.271 122.127 120.400 -0.907 0.000 2.301 1044 D HA -0.042 4.595 4.640 -0.005 0.000 0.206 1044 D C 0.625 176.647 176.300 -0.465 0.000 0.979 1044 D CA 0.093 53.804 54.000 -0.481 0.000 0.874 1044 D CB -0.389 40.244 40.800 -0.279 0.000 0.968 1044 D HN 0.477 nan 8.370 nan 0.000 0.510 1067 L N 0.750 122.141 121.223 0.281 0.000 2.083 1067 L HA -0.112 4.224 4.340 -0.005 0.000 0.209 1067 L C 1.958 178.955 176.870 0.211 0.000 1.083 1067 L CA 1.409 56.360 54.840 0.185 0.000 0.752 1067 L CB 0.025 42.129 42.059 0.075 0.000 0.899 1067 L HN 0.268 nan 8.230 nan 0.000 0.433 1068 K N -1.145 119.360 120.400 0.176 0.000 2.362 1068 K HA -0.169 4.148 4.320 -0.005 0.000 0.200 1068 K C 1.514 178.115 176.600 0.001 0.000 1.046 1068 K CA 0.946 57.205 56.287 -0.046 0.000 0.952 1068 K CB 0.019 32.291 32.500 -0.380 0.000 0.753 1068 K HN 0.459 nan 8.250 nan 0.000 0.466 1069 W N 0.169 121.639 121.300 0.283 0.000 3.177 1069 W HA 0.251 4.908 4.660 -0.005 0.000 0.309 1069 W C 0.164 176.905 176.519 0.370 0.000 1.224 1069 W CA -0.417 57.144 57.345 0.359 0.000 1.718 1069 W CB 0.225 29.859 29.460 0.289 0.000 1.078 1069 W HN -0.005 nan 8.180 nan 0.000 0.618 1070 M N 0.604 120.424 119.600 0.366 0.000 2.216 1070 M HA 0.383 4.860 4.480 -0.005 0.000 0.356 1070 M C 0.637 176.723 176.300 -0.357 0.000 1.205 1070 M CA -0.226 55.118 55.300 0.073 0.000 1.122 1070 M CB 1.333 33.923 32.600 -0.017 0.000 1.571 1070 M HN -0.255 nan 8.290 nan 0.000 0.464 1071 A N 4.673 127.141 122.820 -0.588 0.000 2.483 1071 A HA 0.265 4.581 4.320 -0.005 0.000 0.238 1071 A C -1.833 175.241 177.584 -0.850 0.000 1.070 1071 A CA -1.149 50.176 52.037 -1.187 0.000 0.770 1071 A CB -0.456 18.219 19.000 -0.541 0.000 1.008 1071 A HN 0.641 nan 8.150 nan 0.000 0.497 1072 P HA -0.216 nan 4.420 nan 0.000 0.215 1072 P C 1.344 178.559 177.300 -0.142 0.000 1.153 1072 P CA 1.648 64.503 63.100 -0.410 0.000 0.853 1072 P CB 0.039 31.593 31.700 -0.243 0.000 0.788 1073 E N -0.678 119.427 120.200 -0.159 0.000 2.265 1073 E HA -0.127 4.219 4.350 -0.005 0.000 0.196 1073 E C 1.122 177.635 176.600 -0.145 0.000 0.996 1073 E CA 1.516 57.871 56.400 -0.075 0.000 0.832 1073 E CB -1.416 28.245 29.700 -0.066 0.000 0.756 1073 E HN 0.191 nan 8.360 nan 0.000 0.491 1074 T N 1.752 116.137 114.554 -0.282 0.000 2.852 1074 T HA 0.099 4.446 4.350 -0.005 0.000 0.256 1074 T C 2.148 176.642 174.700 -0.342 0.000 1.038 1074 T CA 0.907 62.771 62.100 -0.394 0.000 1.141 1074 T CB -0.167 68.329 68.868 -0.618 0.000 0.869 1074 T HN 0.106 nan 8.240 nan 0.000 0.439 1075 I N 0.461 120.798 120.570 -0.389 0.000 2.118 1075 I HA -0.215 3.952 4.170 -0.005 0.000 0.241 1075 I C 1.959 177.810 176.117 -0.443 0.000 1.070 1075 I CA 1.818 62.830 61.300 -0.479 0.000 1.327 1075 I CB -0.366 37.175 38.000 -0.765 0.000 1.034 1075 I HN 0.182 nan 8.210 nan 0.000 0.405 1076 F N -0.164 119.694 119.950 -0.153 0.000 2.446 1076 F HA -0.016 4.508 4.527 -0.005 0.000 0.292 1076 F C 1.733 177.477 175.800 -0.092 0.000 1.096 1076 F CA 0.704 58.635 58.000 -0.115 0.000 1.438 1076 F CB -0.180 38.746 39.000 -0.123 0.000 1.107 1076 F HN 0.014 nan 8.300 nan 0.000 0.546 1077 D N -0.682 119.756 120.400 0.063 0.000 2.433 1077 D HA 0.152 4.789 4.640 -0.005 0.000 0.211 1077 D C 0.909 177.202 176.300 -0.013 0.000 1.114 1077 D CA 0.093 54.106 54.000 0.021 0.000 0.837 1077 D CB 0.250 41.056 40.800 0.010 0.000 0.984 1077 D HN 0.042 nan 8.370 nan 0.000 0.505 1078 R N -0.672 119.797 120.500 -0.053 0.000 4.010 1078 R HA -0.155 4.181 4.340 -0.005 0.000 0.409 1078 R C 0.017 176.278 176.300 -0.065 0.000 1.120 1078 R CA 0.281 56.349 56.100 -0.053 0.000 1.244 1078 R CB -1.903 28.405 30.300 0.014 0.000 1.799 1078 R HN 0.089 nan 8.270 nan 0.000 0.559 1079 V N 1.831 121.691 119.914 -0.090 0.000 2.479 1079 V HA 0.037 4.154 4.120 -0.005 0.000 0.281 1079 V C -0.092 175.917 176.094 -0.142 0.000 1.031 1079 V CA 0.605 62.876 62.300 -0.048 0.000 1.038 1079 V CB 0.252 32.059 31.823 -0.027 0.000 0.981 1079 V HN 0.048 nan 8.190 nan 0.000 0.478 1080 Y N 4.319 124.634 120.300 0.026 0.000 2.328 1080 Y HA 0.593 5.139 4.550 -0.005 0.000 0.337 1080 Y C 0.647 176.579 175.900 0.053 0.000 0.966 1080 Y CA -0.395 57.733 58.100 0.047 0.000 1.136 1080 Y CB 1.981 40.469 38.460 0.047 0.000 1.170 1080 Y HN 0.747 nan 8.280 nan 0.000 0.470 1081 T N -0.939 113.737 114.554 0.204 0.000 2.804 1081 T HA 0.305 4.651 4.350 -0.005 0.000 0.290 1081 T C 0.366 175.178 174.700 0.187 0.000 1.099 1081 T CA -0.692 61.503 62.100 0.157 0.000 1.011 1081 T CB 1.097 70.027 68.868 0.103 0.000 1.291 1081 T HN 0.396 nan 8.240 nan 0.000 0.523 1082 I N 0.845 121.513 120.570 0.165 0.000 2.493 1082 I HA -0.053 4.114 4.170 -0.005 0.000 0.254 1082 I C 2.276 178.521 176.117 0.214 0.000 1.160 1082 I CA 1.485 62.918 61.300 0.222 0.000 1.445 1082 I CB -0.444 37.674 38.000 0.196 0.000 1.086 1082 I HN 0.553 nan 8.210 nan 0.000 0.433 1083 Q N -0.200 119.680 119.800 0.133 0.000 2.230 1083 Q HA -0.080 4.256 4.340 -0.005 0.000 0.202 1083 Q C 2.495 178.598 176.000 0.172 0.000 0.963 1083 Q CA 1.469 57.330 55.803 0.095 0.000 0.866 1083 Q CB -0.536 28.239 28.738 0.063 0.000 0.931 1083 Q HN 0.689 nan 8.270 nan 0.000 0.452 1084 S N 0.382 116.196 115.700 0.190 0.000 2.406 1084 S HA -0.104 4.363 4.470 -0.005 0.000 0.228 1084 S C 1.361 176.174 174.600 0.356 0.000 1.020 1084 S CA 0.893 59.225 58.200 0.220 0.000 0.965 1084 S CB -0.008 63.244 63.200 0.086 0.000 0.798 1084 S HN 0.122 nan 8.310 nan 0.000 0.488 1085 D N 1.573 122.201 120.400 0.379 0.000 2.178 1085 D HA -0.033 4.604 4.640 -0.005 0.000 0.201 1085 D C 2.075 178.706 176.300 0.551 0.000 0.980 1085 D CA 0.939 55.233 54.000 0.490 0.000 0.842 1085 D CB -0.437 40.670 40.800 0.512 0.000 0.948 1085 D HN 0.337 nan 8.370 nan 0.000 0.472 1086 V N 0.942 121.030 119.914 0.290 0.000 2.343 1086 V HA -0.206 3.911 4.120 -0.005 0.000 0.247 1086 V C 2.189 178.483 176.094 0.334 0.000 1.051 1086 V CA 1.296 63.613 62.300 0.027 0.000 1.036 1086 V CB -0.452 31.196 31.823 -0.291 0.000 0.654 1086 V HN 0.388 nan 8.190 nan 0.000 0.451 1087 W N 1.348 122.796 121.300 0.246 0.000 2.333 1087 W HA -0.238 4.419 4.660 -0.006 0.000 0.316 1087 W C 2.579 179.389 176.519 0.486 0.000 1.215 1087 W CA 2.354 59.929 57.345 0.384 0.000 1.278 1087 W CB -0.775 28.878 29.460 0.323 0.000 1.154 1087 W HN 0.350 nan 8.180 nan 0.000 0.486 1088 S N 0.866 117.058 115.700 0.819 0.000 2.374 1088 S HA -0.274 4.193 4.470 -0.005 0.000 0.227 1088 S C 1.596 176.569 174.600 0.622 0.000 1.037 1088 S CA 1.763 60.410 58.200 0.745 0.000 1.024 1088 S CB -1.226 62.365 63.200 0.652 0.000 0.861 1088 S HN 0.331 nan 8.310 nan 0.000 0.456 1089 F N 2.655 122.857 119.950 0.419 0.000 2.161 1089 F HA -0.078 4.446 4.527 -0.006 0.000 0.300 1089 F C 2.292 178.229 175.800 0.228 0.000 1.089 1089 F CA 1.212 59.414 58.000 0.337 0.000 1.282 1089 F CB -0.992 38.241 39.000 0.388 0.000 1.010 1089 F HN 0.221 nan 8.300 nan 0.000 0.485 1090 G N -0.202 108.672 108.800 0.124 0.000 2.440 1090 G HA2 -0.226 3.730 3.960 -0.005 0.000 0.218 1090 G HA3 -0.226 3.730 3.960 -0.005 0.000 0.218 1090 G C 1.735 176.702 174.900 0.112 0.000 1.154 1090 G CA 1.254 46.188 45.100 -0.277 0.000 0.767 1090 G HN 0.347 nan 8.290 nan 0.000 0.552 1091 V N 0.840 121.047 119.914 0.489 0.000 2.343 1091 V HA -0.118 3.999 4.120 -0.005 0.000 0.247 1091 V C 2.667 178.983 176.094 0.371 0.000 1.051 1091 V CA 1.571 64.114 62.300 0.404 0.000 1.036 1091 V CB -0.493 31.399 31.823 0.115 0.000 0.654 1091 V HN 0.399 nan 8.190 nan 0.000 0.451 1092 L N -0.609 120.825 121.223 0.353 0.000 2.046 1092 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 1092 L C 2.365 179.309 176.870 0.122 0.000 1.077 1092 L CA 1.611 56.614 54.840 0.272 0.000 0.747 1092 L CB -0.176 42.000 42.059 0.194 0.000 0.896 1092 L HN 0.255 nan 8.230 nan 0.000 0.432 1093 L N -1.545 119.647 121.223 -0.051 0.000 2.012 1093 L HA -0.286 4.050 4.340 -0.005 0.000 0.210 1093 L C 2.368 179.408 176.870 0.283 0.000 1.073 1093 L CA 1.981 56.841 54.840 0.034 0.000 0.748 1093 L CB -0.786 41.185 42.059 -0.147 0.000 0.891 1093 L HN 0.495 nan 8.230 nan 0.000 0.431 1094 W N 1.368 122.738 121.300 0.116 0.000 2.338 1094 W HA -0.222 4.435 4.660 -0.006 0.000 0.304 1094 W C 2.476 179.076 176.519 0.136 0.000 1.212 1094 W CA 1.830 59.275 57.345 0.166 0.000 1.264 1094 W CB -0.004 29.579 29.460 0.206 0.000 1.142 1094 W HN 0.105 nan 8.180 nan 0.000 0.512 1095 E N 0.016 120.497 120.200 0.468 0.000 2.085 1095 E HA -0.283 4.063 4.350 -0.005 0.000 0.194 1095 E C 2.085 178.708 176.600 0.039 0.000 0.994 1095 E CA 1.971 58.544 56.400 0.288 0.000 0.801 1095 E CB -0.544 29.370 29.700 0.357 0.000 0.743 1095 E HN 0.388 nan 8.360 nan 0.000 0.453 1096 I N -0.008 120.575 120.570 0.021 0.000 2.179 1096 I HA -0.245 3.921 4.170 -0.005 0.000 0.242 1096 I C 1.633 177.510 176.117 -0.401 0.000 1.088 1096 I CA 1.191 62.386 61.300 -0.175 0.000 1.357 1096 I CB -0.121 37.756 38.000 -0.205 0.000 1.051 1096 I HN 0.040 nan 8.210 nan 0.000 0.409 1097 F N 0.335 120.194 119.950 -0.152 0.000 2.773 1097 F HA -0.006 4.518 4.527 -0.005 0.000 0.304 1097 F C 2.256 177.895 175.800 -0.268 0.000 1.129 1097 F CA 0.315 58.197 58.000 -0.195 0.000 1.378 1097 F CB -0.266 38.645 39.000 -0.148 0.000 1.095 1097 F HN 0.065 nan 8.300 nan 0.000 0.565 1098 S N -0.711 114.803 115.700 -0.309 0.000 2.540 1098 S HA 0.164 4.630 4.470 -0.005 0.000 0.218 1098 S C 0.700 175.201 174.600 -0.165 0.000 0.977 1098 S CA -0.202 57.792 58.200 -0.344 0.000 0.918 1098 S CB -0.541 62.145 63.200 -0.858 0.000 0.806 1098 S HN 0.289 nan 8.310 nan 0.000 0.496 1099 L N 1.177 122.220 121.223 -0.301 0.000 3.713 1099 L HA -0.213 4.124 4.340 -0.005 0.000 0.499 1099 L C 1.094 177.842 176.870 -0.204 0.000 1.281 1099 L CA 0.312 54.924 54.840 -0.379 0.000 0.796 1099 L CB -2.117 39.528 42.059 -0.689 0.000 1.535 1099 L HN 0.733 nan 8.230 nan 0.000 0.851 1100 G N -1.270 107.462 108.800 -0.113 0.000 2.137 1100 G HA2 -0.052 3.905 3.960 -0.005 0.000 0.237 1100 G HA3 -0.052 3.905 3.960 -0.005 0.000 0.237 1100 G C 0.436 175.365 174.900 0.048 0.000 1.002 1100 G CA 0.221 45.312 45.100 -0.015 0.000 0.702 1100 G HN 1.325 nan 8.290 nan 0.000 0.515 1101 A N -0.311 122.540 122.820 0.051 0.000 2.313 1101 A HA 0.793 5.110 4.320 -0.005 0.000 0.261 1101 A C 0.971 178.748 177.584 0.321 0.000 1.090 1101 A CA 0.884 53.011 52.037 0.149 0.000 0.807 1101 A CB 0.773 19.837 19.000 0.107 0.000 1.055 1101 A HN 1.608 nan 8.150 nan 0.000 0.492 1102 S N 1.166 117.041 115.700 0.293 0.000 2.513 1102 S HA 0.519 4.986 4.470 -0.005 0.000 0.276 1102 S C -2.360 172.342 174.600 0.170 0.000 1.254 1102 S CA -1.504 56.843 58.200 0.245 0.000 1.053 1102 S CB 0.221 63.516 63.200 0.158 0.000 0.958 1102 S HN 0.512 nan 8.310 nan 0.000 0.491 1103 P HA 0.160 nan 4.420 nan 0.000 0.272 1103 P C -0.910 176.059 177.300 -0.551 0.000 1.230 1103 P CA 0.073 62.724 63.100 -0.748 0.000 0.788 1103 P CB -0.176 30.986 31.700 -0.895 0.000 0.949 1104 Y N -1.799 118.069 120.300 -0.721 0.000 3.027 1104 Y HA -0.156 4.391 4.550 -0.006 0.000 0.195 1104 Y C -1.551 174.200 175.900 -0.249 0.000 1.381 1104 Y CA -0.307 57.532 58.100 -0.435 0.000 1.015 1104 Y CB -2.684 35.518 38.460 -0.431 0.000 1.329 1104 Y HN 0.378 nan 8.280 nan 0.000 0.462 1105 P HA 0.147 nan 4.420 nan 0.000 0.261 1105 P C 1.123 178.434 177.300 0.017 0.000 1.183 1105 P CA 1.693 64.808 63.100 0.025 0.000 0.761 1105 P CB 0.916 32.676 31.700 0.101 0.000 0.785 1106 G N 2.064 110.868 108.800 0.007 0.000 2.225 1106 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.267 1106 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.267 1106 G C -0.066 174.827 174.900 -0.011 0.000 1.024 1106 G CA -0.092 45.008 45.100 0.001 0.000 0.784 1106 G HN 0.523 nan 8.290 nan 0.000 0.507 1107 V N 0.191 120.084 119.914 -0.036 0.000 2.370 1107 V HA 0.365 4.481 4.120 -0.005 0.000 0.283 1107 V C 0.843 176.861 176.094 -0.126 0.000 1.023 1107 V CA -1.032 61.232 62.300 -0.060 0.000 0.857 1107 V CB 1.734 33.524 31.823 -0.055 0.000 0.985 1107 V HN 0.354 nan 8.190 nan 0.000 0.443 1108 K N 4.551 124.898 120.400 -0.089 0.000 2.447 1108 K HA 0.206 4.522 4.320 -0.005 0.000 0.281 1108 K C -0.375 176.118 176.600 -0.179 0.000 1.031 1108 K CA -0.291 55.935 56.287 -0.103 0.000 1.019 1108 K CB 0.335 32.807 32.500 -0.046 0.000 0.918 1108 K HN 0.462 nan 8.250 nan 0.000 0.476 1109 I N 6.206 126.614 120.570 -0.271 0.000 2.256 1109 I HA 0.062 4.228 4.170 -0.005 0.000 0.294 1109 I C 0.105 176.151 176.117 -0.118 0.000 1.127 1109 I CA -0.115 60.928 61.300 -0.428 0.000 1.247 1109 I CB -0.659 37.018 38.000 -0.539 0.000 1.460 1109 I HN 0.700 nan 8.210 nan 0.000 0.511 1110 D N 4.229 124.650 120.400 0.034 0.000 2.867 1110 D HA 0.216 4.853 4.640 -0.005 0.000 0.308 1110 D C 0.660 177.015 176.300 0.093 0.000 1.202 1110 D CA -0.496 53.535 54.000 0.051 0.000 1.035 1110 D CB 0.736 41.548 40.800 0.020 0.000 1.427 1110 D HN 0.011 nan 8.370 nan 0.000 0.570 1111 E N -0.393 119.837 120.200 0.050 0.000 2.160 1111 E HA -0.204 4.143 4.350 -0.005 0.000 0.195 1111 E C 1.447 178.077 176.600 0.049 0.000 0.991 1111 E CA 1.420 57.848 56.400 0.047 0.000 0.810 1111 E CB -0.010 29.712 29.700 0.037 0.000 0.742 1111 E HN 0.600 nan 8.360 nan 0.000 0.466 1112 E N 0.437 120.667 120.200 0.050 0.000 2.106 1112 E HA -0.149 4.198 4.350 -0.005 0.000 0.192 1112 E C 1.846 178.472 176.600 0.044 0.000 0.984 1112 E CA 0.653 57.076 56.400 0.038 0.000 0.806 1112 E CB -0.472 29.249 29.700 0.034 0.000 0.750 1112 E HN 0.238 nan 8.360 nan 0.000 0.458 1113 F N 0.534 120.435 119.950 -0.081 0.000 2.069 1113 F HA -0.239 4.285 4.527 -0.005 0.000 0.298 1113 F C 2.105 177.829 175.800 -0.127 0.000 1.113 1113 F CA 1.847 59.762 58.000 -0.140 0.000 1.214 1113 F CB -0.857 38.015 39.000 -0.213 0.000 0.978 1113 F HN 0.140 nan 8.300 nan 0.000 0.474 1114 C N 1.209 120.295 119.300 -0.356 0.000 2.413 1114 C HA -0.154 4.302 4.460 -0.005 0.000 0.277 1114 C C 2.882 177.827 174.990 -0.075 0.000 1.265 1114 C CA 1.344 60.130 59.018 -0.387 0.000 1.752 1114 C CB -1.525 26.090 27.740 -0.210 0.000 1.998 1114 C HN 0.559 nan 8.230 nan 0.000 0.489 1115 R N 0.829 121.315 120.500 -0.023 0.000 2.070 1115 R HA -0.117 4.219 4.340 -0.005 0.000 0.233 1115 R C 2.455 178.708 176.300 -0.078 0.000 1.137 1115 R CA 1.475 57.566 56.100 -0.016 0.000 0.945 1115 R CB -0.265 30.026 30.300 -0.014 0.000 0.845 1115 R HN 0.505 nan 8.270 nan 0.000 0.430 1116 R N 0.097 120.530 120.500 -0.112 0.000 2.120 1116 R HA -0.140 4.197 4.340 -0.005 0.000 0.234 1116 R C 2.283 178.501 176.300 -0.137 0.000 1.123 1116 R CA 1.053 57.092 56.100 -0.102 0.000 0.975 1116 R CB -0.301 29.954 30.300 -0.075 0.000 0.866 1116 R HN 0.194 nan 8.270 nan 0.000 0.446 1117 L N 1.286 122.349 121.223 -0.266 0.000 2.027 1117 L HA -0.125 4.211 4.340 -0.005 0.000 0.206 1117 L C 2.180 179.002 176.870 -0.080 0.000 1.074 1117 L CA 1.763 56.456 54.840 -0.245 0.000 0.745 1117 L CB -0.261 41.467 42.059 -0.552 0.000 0.898 1117 L HN -0.040 nan 8.230 nan 0.000 0.433 1118 K N -0.910 119.458 120.400 -0.052 0.000 2.209 1118 K HA -0.209 4.108 4.320 -0.005 0.000 0.204 1118 K C 1.779 178.340 176.600 -0.065 0.000 1.048 1118 K CA 1.229 57.482 56.287 -0.056 0.000 0.940 1118 K CB 0.155 32.540 32.500 -0.192 0.000 0.729 1118 K HN 0.169 nan 8.250 nan 0.000 0.451 1119 E N -1.072 119.091 120.200 -0.062 0.000 2.435 1119 E HA 0.000 4.347 4.350 -0.005 0.000 0.195 1119 E C 0.681 177.266 176.600 -0.025 0.000 1.029 1119 E CA 0.800 57.171 56.400 -0.049 0.000 0.865 1119 E CB 0.580 30.250 29.700 -0.050 0.000 0.833 1119 E HN 0.467 nan 8.360 nan 0.000 0.510 1120 G N -0.653 108.143 108.800 -0.008 0.000 2.205 1120 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.180 1120 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.180 1120 G C 0.344 175.254 174.900 0.017 0.000 1.004 1120 G CA 0.057 45.165 45.100 0.012 0.000 0.670 1120 G HN 0.209 nan 8.290 nan 0.000 0.496 1121 T N 2.775 117.331 114.554 0.003 0.000 2.916 1121 T HA 0.562 4.908 4.350 -0.005 0.000 0.303 1121 T C 0.437 175.148 174.700 0.019 0.000 1.025 1121 T CA 0.224 62.332 62.100 0.014 0.000 1.142 1121 T CB 1.007 69.878 68.868 0.004 0.000 0.947 1121 T HN 0.346 nan 8.240 nan 0.000 0.544 1122 R N 2.034 122.552 120.500 0.029 0.000 2.867 1122 R HA 0.435 4.771 4.340 -0.005 0.000 0.268 1122 R C -0.171 176.118 176.300 -0.018 0.000 1.014 1122 R CA -1.068 55.005 56.100 -0.045 0.000 0.946 1122 R CB 1.174 31.488 30.300 0.024 0.000 1.208 1122 R HN 0.595 nan 8.270 nan 0.000 0.477 1123 M N 1.969 121.423 119.600 -0.243 0.000 2.249 1123 M HA 0.116 4.593 4.480 -0.005 0.000 0.340 1123 M C 0.765 177.196 176.300 0.219 0.000 1.166 1123 M CA 0.704 55.877 55.300 -0.212 0.000 1.115 1123 M CB 0.359 32.501 32.600 -0.763 0.000 1.606 1123 M HN 0.138 nan 8.290 nan 0.000 0.448 1124 R N 1.436 122.042 120.500 0.177 0.000 2.827 1124 R HA 0.322 4.659 4.340 -0.005 0.000 0.269 1124 R C 0.071 176.441 176.300 0.118 0.000 1.048 1124 R CA -0.415 55.777 56.100 0.153 0.000 1.173 1124 R CB 0.223 30.563 30.300 0.067 0.000 1.070 1124 R HN 0.791 nan 8.270 nan 0.000 0.498 1125 A N 3.460 125.969 122.820 -0.518 0.000 2.540 1125 A HA 0.170 4.487 4.320 -0.005 0.000 0.239 1125 A C -1.799 175.659 177.584 -0.211 0.000 1.061 1125 A CA -0.930 50.692 52.037 -0.691 0.000 0.758 1125 A CB -0.390 18.047 19.000 -0.939 0.000 0.991 1125 A HN 0.461 nan 8.150 nan 0.000 0.502 1126 P HA 0.222 nan 4.420 nan 0.000 0.276 1126 P C -0.313 176.757 177.300 -0.383 0.000 1.261 1126 P CA -0.382 62.430 63.100 -0.479 0.000 0.800 1126 P CB 0.710 31.775 31.700 -1.058 0.000 1.066 1127 D N -0.756 119.355 120.400 -0.482 0.000 2.264 1127 D HA -0.100 4.537 4.640 -0.005 0.000 0.208 1127 D C 0.767 176.614 176.300 -0.756 0.000 0.966 1127 D CA 1.713 55.309 54.000 -0.673 0.000 0.864 1127 D CB -0.335 39.886 40.800 -0.965 0.000 0.933 1127 D HN 0.473 nan 8.370 nan 0.000 0.499 1128 Y N -0.417 119.762 120.300 -0.201 0.000 2.636 1128 Y HA 0.228 4.775 4.550 -0.005 0.000 0.260 1128 Y C 0.992 176.929 175.900 0.061 0.000 1.177 1128 Y CA -0.425 57.583 58.100 -0.154 0.000 1.209 1128 Y CB 0.201 38.328 38.460 -0.553 0.000 1.166 1128 Y HN -0.293 nan 8.280 nan 0.000 0.531 1129 T N 1.408 115.998 114.554 0.060 0.000 2.899 1129 T HA 0.235 4.582 4.350 -0.005 0.000 0.295 1129 T C 0.621 175.289 174.700 -0.053 0.000 1.033 1129 T CA -0.274 61.794 62.100 -0.054 0.000 1.084 1129 T CB 0.523 69.289 68.868 -0.169 0.000 0.979 1129 T HN 0.404 nan 8.240 nan 0.000 0.532 1130 T N 2.869 117.338 114.554 -0.141 0.000 2.899 1130 T HA 0.396 4.743 4.350 -0.005 0.000 0.284 1130 T C -1.810 172.855 174.700 -0.059 0.000 1.004 1130 T CA -1.687 60.377 62.100 -0.060 0.000 1.043 1130 T CB 0.954 69.798 68.868 -0.040 0.000 1.013 1130 T HN 0.308 nan 8.240 nan 0.000 0.518 1131 P HA -0.106 nan 4.420 nan 0.000 0.216 1131 P C 1.339 178.660 177.300 0.035 0.000 1.153 1131 P CA 1.198 64.321 63.100 0.038 0.000 0.858 1131 P CB 0.088 31.812 31.700 0.039 0.000 0.789 1132 E N -1.448 118.755 120.200 0.005 0.000 2.110 1132 E HA -0.138 4.208 4.350 -0.005 0.000 0.193 1132 E C 1.925 178.509 176.600 -0.027 0.000 0.988 1132 E CA 1.031 57.439 56.400 0.014 0.000 0.804 1132 E CB -0.372 29.339 29.700 0.017 0.000 0.745 1132 E HN 0.137 nan 8.360 nan 0.000 0.458 1133 M N -0.462 119.053 119.600 -0.141 0.000 2.200 1133 M HA -0.129 4.348 4.480 -0.005 0.000 0.265 1133 M C 2.106 178.294 176.300 -0.185 0.000 1.066 1133 M CA 1.257 56.391 55.300 -0.278 0.000 1.127 1133 M CB -0.750 31.394 32.600 -0.759 0.000 1.379 1133 M HN 0.175 nan 8.290 nan 0.000 0.420 1134 Y N 1.361 121.521 120.300 -0.233 0.000 2.242 1134 Y HA -0.253 4.293 4.550 -0.006 0.000 0.291 1134 Y C 2.584 178.394 175.900 -0.150 0.000 1.137 1134 Y CA 1.956 59.958 58.100 -0.164 0.000 1.181 1134 Y CB -0.479 37.930 38.460 -0.084 0.000 0.989 1134 Y HN 0.250 nan 8.280 nan 0.000 0.527 1135 Q N -0.054 119.665 119.800 -0.135 0.000 2.077 1135 Q HA -0.171 4.166 4.340 -0.005 0.000 0.206 1135 Q C 2.106 177.962 176.000 -0.241 0.000 0.989 1135 Q CA 2.867 58.555 55.803 -0.192 0.000 0.853 1135 Q CB -0.809 27.890 28.738 -0.065 0.000 0.907 1135 Q HN 0.461 nan 8.270 nan 0.000 0.418 1136 T N 0.384 114.837 114.554 -0.167 0.000 2.788 1136 T HA -0.157 4.190 4.350 -0.005 0.000 0.268 1136 T C 1.771 176.257 174.700 -0.356 0.000 1.044 1136 T CA 1.677 63.681 62.100 -0.159 0.000 1.139 1136 T CB -0.221 68.652 68.868 0.009 0.000 0.867 1136 T HN 0.302 nan 8.240 nan 0.000 0.454 1137 M N 0.483 119.760 119.600 -0.539 0.000 2.080 1137 M HA -0.025 4.452 4.480 -0.005 0.000 0.260 1137 M C 2.233 177.748 176.300 -1.309 0.000 1.068 1137 M CA 1.642 56.289 55.300 -1.088 0.000 1.109 1137 M CB -0.657 31.281 32.600 -1.102 0.000 1.342 1137 M HN 0.176 nan 8.290 nan 0.000 0.405 1138 L N -0.108 120.614 121.223 -0.835 0.000 2.079 1138 L HA -0.265 4.072 4.340 -0.005 0.000 0.210 1138 L C 1.999 178.701 176.870 -0.281 0.000 1.081 1138 L CA 1.022 55.596 54.840 -0.443 0.000 0.752 1138 L CB -0.940 40.882 42.059 -0.394 0.000 0.896 1138 L HN 0.311 nan 8.230 nan 0.000 0.433 1139 D N -0.402 119.832 120.400 -0.277 0.000 2.097 1139 D HA -0.163 4.474 4.640 -0.005 0.000 0.195 1139 D C 2.258 178.497 176.300 -0.102 0.000 0.989 1139 D CA 1.362 55.283 54.000 -0.130 0.000 0.827 1139 D CB -0.432 40.287 40.800 -0.136 0.000 0.966 1139 D HN 0.366 nan 8.370 nan 0.000 0.456 1140 C N 0.248 119.393 119.300 -0.259 0.000 2.419 1140 C HA -0.120 4.337 4.460 -0.005 0.000 0.281 1140 C C 1.644 176.575 174.990 -0.099 0.000 1.336 1140 C CA -0.103 58.792 59.018 -0.206 0.000 1.770 1140 C CB -0.966 26.584 27.740 -0.316 0.000 1.929 1140 C HN 0.432 nan 8.230 nan 0.000 0.509 1141 W N 0.559 121.679 121.300 -0.300 0.000 3.364 1141 W HA 0.262 4.918 4.660 -0.006 0.000 0.397 1141 W C 0.998 177.484 176.519 -0.055 0.000 1.107 1141 W CA -0.666 56.312 57.345 -0.612 0.000 1.892 1141 W CB -1.706 27.196 29.460 -0.931 0.000 1.027 1141 W HN 0.445 nan 8.180 nan 0.000 0.761 1142 H N 0.150 119.344 119.070 0.208 0.000 3.001 1142 H HA 0.042 4.595 4.556 -0.006 0.000 0.334 1142 H C 1.546 177.073 175.328 0.331 0.000 1.034 1142 H CA 1.542 57.713 56.048 0.203 0.000 1.420 1142 H CB 1.126 30.951 29.762 0.105 0.000 1.405 1142 H HN 0.229 nan 8.280 nan 0.000 0.593 1143 G N 4.735 113.741 108.800 0.344 0.000 2.422 1143 G HA2 -0.150 3.806 3.960 -0.005 0.000 0.218 1143 G HA3 -0.150 3.806 3.960 -0.005 0.000 0.218 1143 G C 0.365 175.450 174.900 0.309 0.000 1.146 1143 G CA 0.257 45.541 45.100 0.307 0.000 0.769 1143 G HN 0.539 nan 8.290 nan 0.000 0.547 1144 E N 0.690 121.172 120.200 0.470 0.000 2.089 1144 E HA 0.195 4.542 4.350 -0.005 0.000 0.284 1144 E C -1.546 175.124 176.600 0.116 0.000 1.023 1144 E CA -2.215 54.309 56.400 0.206 0.000 0.819 1144 E CB 1.687 31.448 29.700 0.101 0.000 1.076 1144 E HN 0.078 nan 8.360 nan 0.000 0.396 1145 P HA -0.194 nan 4.420 nan 0.000 0.216 1145 P C 1.326 178.635 177.300 0.015 0.000 1.150 1145 P CA 1.357 64.507 63.100 0.084 0.000 0.843 1145 P CB 0.223 31.961 31.700 0.064 0.000 0.787 1146 S N -1.559 114.128 115.700 -0.023 0.000 2.474 1146 S HA -0.107 4.360 4.470 -0.005 0.000 0.235 1146 S C 1.687 176.211 174.600 -0.127 0.000 0.997 1146 S CA 0.699 58.865 58.200 -0.057 0.000 0.949 1146 S CB -0.816 62.357 63.200 -0.044 0.000 0.766 1146 S HN 0.104 nan 8.310 nan 0.000 0.517 1147 Q N 0.729 120.384 119.800 -0.243 0.000 2.392 1147 Q HA 0.276 4.613 4.340 -0.005 0.000 0.203 1147 Q C 0.310 176.128 176.000 -0.303 0.000 0.917 1147 Q CA 0.138 55.680 55.803 -0.435 0.000 0.939 1147 Q CB 0.043 28.113 28.738 -1.112 0.000 1.063 1147 Q HN 0.628 nan 8.270 nan 0.000 0.516 1148 R N 2.017 122.438 120.500 -0.133 0.000 2.694 1148 R HA 0.155 4.492 4.340 -0.005 0.000 0.268 1148 R C -2.093 174.153 176.300 -0.089 0.000 1.061 1148 R CA -1.411 54.668 56.100 -0.035 0.000 1.133 1148 R CB -0.304 30.021 30.300 0.041 0.000 1.020 1148 R HN -0.011 nan 8.270 nan 0.000 0.475 1149 P HA -0.035 nan 4.420 nan 0.000 0.270 1149 P C -0.247 176.944 177.300 -0.182 0.000 1.223 1149 P CA -0.155 62.870 63.100 -0.125 0.000 0.785 1149 P CB 0.412 32.040 31.700 -0.119 0.000 0.923 1150 T N -1.986 112.478 114.554 -0.149 0.000 2.874 1150 T HA 0.268 4.614 4.350 -0.005 0.000 0.281 1150 T C 1.055 175.622 174.700 -0.223 0.000 0.994 1150 T CA -0.270 61.727 62.100 -0.172 0.000 1.015 1150 T CB 0.019 68.854 68.868 -0.056 0.000 1.028 1150 T HN 0.069 nan 8.240 nan 0.000 0.523 1151 F N 0.745 120.650 119.950 -0.075 0.000 2.161 1151 F HA -0.043 4.481 4.527 -0.005 0.000 0.300 1151 F C 3.081 178.827 175.800 -0.090 0.000 1.089 1151 F CA 1.509 59.427 58.000 -0.137 0.000 1.282 1151 F CB -1.048 37.851 39.000 -0.168 0.000 1.010 1151 F HN 0.569 nan 8.300 nan 0.000 0.485 1152 S N -0.323 115.440 115.700 0.105 0.000 2.370 1152 S HA -0.227 4.240 4.470 -0.005 0.000 0.226 1152 S C 1.912 176.551 174.600 0.066 0.000 1.033 1152 S CA 1.613 59.857 58.200 0.073 0.000 1.011 1152 S CB -0.405 62.829 63.200 0.056 0.000 0.852 1152 S HN 0.466 nan 8.310 nan 0.000 0.457 1153 E N 0.790 121.012 120.200 0.036 0.000 2.110 1153 E HA -0.072 4.275 4.350 -0.005 0.000 0.193 1153 E C 2.033 178.685 176.600 0.088 0.000 0.988 1153 E CA 0.816 57.240 56.400 0.040 0.000 0.804 1153 E CB -0.268 29.426 29.700 -0.010 0.000 0.745 1153 E HN 0.407 nan 8.360 nan 0.000 0.458 1154 L N 0.375 121.637 121.223 0.065 0.000 2.046 1154 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 1154 L C 2.436 179.432 176.870 0.211 0.000 1.077 1154 L CA 0.696 55.618 54.840 0.137 0.000 0.747 1154 L CB -0.387 41.692 42.059 0.033 0.000 0.896 1154 L HN 0.052 nan 8.230 nan 0.000 0.432 1155 V N -0.265 119.745 119.914 0.160 0.000 2.287 1155 V HA -0.304 3.813 4.120 -0.005 0.000 0.248 1155 V C 2.430 178.713 176.094 0.314 0.000 1.053 1155 V CA 1.855 64.276 62.300 0.202 0.000 1.027 1155 V CB -0.435 31.432 31.823 0.074 0.000 0.646 1155 V HN 0.445 nan 8.190 nan 0.000 0.447 1156 E N -0.713 119.617 120.200 0.216 0.000 2.017 1156 E HA -0.286 4.061 4.350 -0.005 0.000 0.193 1156 E C 2.236 178.957 176.600 0.201 0.000 0.997 1156 E CA 1.764 58.279 56.400 0.191 0.000 0.804 1156 E CB -0.225 29.557 29.700 0.137 0.000 0.757 1156 E HN 0.726 nan 8.360 nan 0.000 0.448 1157 H N 0.651 119.785 119.070 0.106 0.000 2.319 1157 H HA -0.090 4.463 4.556 -0.005 0.000 0.299 1157 H C 2.015 177.405 175.328 0.105 0.000 1.092 1157 H CA 1.678 57.776 56.048 0.083 0.000 1.302 1157 H CB -0.286 29.515 29.762 0.064 0.000 1.373 1157 H HN 0.058 nan 8.280 nan 0.000 0.497 1158 L N -0.732 120.556 121.223 0.107 0.000 2.131 1158 L HA -0.066 4.271 4.340 -0.005 0.000 0.210 1158 L C 2.829 179.685 176.870 -0.023 0.000 1.092 1158 L CA 0.992 55.886 54.840 0.089 0.000 0.759 1158 L CB -0.768 41.515 42.059 0.374 0.000 0.903 1158 L HN 0.478 nan 8.230 nan 0.000 0.435 1159 G N 0.149 108.958 108.800 0.016 0.000 2.440 1159 G HA2 -0.274 3.682 3.960 -0.005 0.000 0.218 1159 G HA3 -0.274 3.682 3.960 -0.005 0.000 0.218 1159 G C 1.391 176.162 174.900 -0.216 0.000 1.154 1159 G CA 0.782 45.693 45.100 -0.314 0.000 0.767 1159 G HN 0.330 nan 8.290 nan 0.000 0.552 1160 N N 0.651 119.287 118.700 -0.107 0.000 2.120 1160 N HA -0.039 4.698 4.740 -0.005 0.000 0.188 1160 N C 2.296 177.725 175.510 -0.135 0.000 1.024 1160 N CA 0.734 53.726 53.050 -0.096 0.000 0.852 1160 N CB -0.445 38.019 38.487 -0.038 0.000 1.003 1160 N HN 0.302 nan 8.380 nan 0.000 0.424 1161 L N 0.149 121.251 121.223 -0.201 0.000 2.083 1161 L HA -0.116 4.221 4.340 -0.005 0.000 0.209 1161 L C 2.202 179.003 176.870 -0.115 0.000 1.083 1161 L CA 0.570 55.310 54.840 -0.167 0.000 0.752 1161 L CB -0.409 41.523 42.059 -0.212 0.000 0.899 1161 L HN 0.124 nan 8.230 nan 0.000 0.433 1162 L N -0.095 121.030 121.223 -0.163 0.000 2.046 1162 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 1162 L C 2.542 179.328 176.870 -0.140 0.000 1.077 1162 L CA 1.791 56.527 54.840 -0.174 0.000 0.747 1162 L CB -0.495 41.359 42.059 -0.342 0.000 0.896 1162 L HN 0.243 nan 8.230 nan 0.000 0.432 1163 Q N -1.319 118.393 119.800 -0.146 0.000 2.137 1163 Q HA -0.041 4.295 4.340 -0.005 0.000 0.198 1163 Q C 2.254 178.216 176.000 -0.063 0.000 0.960 1163 Q CA 1.253 56.995 55.803 -0.102 0.000 0.847 1163 Q CB -0.299 28.381 28.738 -0.097 0.000 0.915 1163 Q HN 0.615 nan 8.270 nan 0.000 0.448 1164 A N 1.333 124.119 122.820 -0.057 0.000 1.933 1164 A HA -0.247 4.070 4.320 -0.005 0.000 0.218 1164 A C 1.789 179.367 177.584 -0.009 0.000 1.175 1164 A CA 1.788 53.806 52.037 -0.032 0.000 0.628 1164 A CB -0.700 18.282 19.000 -0.031 0.000 0.814 1164 A HN 0.411 nan 8.150 nan 0.000 0.444 1165 N N -0.394 118.306 118.700 0.001 0.000 2.244 1165 N HA 0.078 4.814 4.740 -0.005 0.000 0.183 1165 N C 0.740 176.281 175.510 0.052 0.000 1.016 1165 N CA 1.013 54.100 53.050 0.061 0.000 0.866 1165 N CB -0.245 38.280 38.487 0.063 0.000 0.980 1165 N HN 0.493 nan 8.380 nan 0.000 0.430 1166 A N 0.000 122.820 122.820 0.000 0.000 2.254 1166 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 1166 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1166 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 1166 A HN 0.000 nan 8.150 nan 0.000 0.486