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 2p2h_1_A DATA FIRST_RESID 815 DATA SEQUENCE EHAERLPYDA SKWEFPRDRL KLGKPLGRXX XXQVIEADAF GIDKTATCRT DATA SEQUENCE VAVKMLKEGA THSEHRALMS ELKILIHIGH HLNVVNLLGA CTKPGGPLMV DATA SEQUENCE ITEFCKFGNL STYLRSKRNE FVPYKXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXVAPED LYKDFLTLEH LICYSFQVAK DATA SEQUENCE GMEFLASRKC IHRDLAARNI LLSEKNVVKI CDFGLAXXXX XXXXXXXXXX DATA SEQUENCE XRLPLKWMAP ETIFDRVYTI QSDVWSFGVL LWEIFSLGAS PYPGVKIDEE DATA SEQUENCE FCRRLKEGTR MRAPDYTTPE MYQTMLDCWH GEPSQRPTFS ELVEHLGNLL DATA SEQUENCE QANAQQDRHH 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 815 E HA 0.000 nan 4.350 nan 0.000 0.291 815 E C 0.000 176.415 176.600 -0.308 0.000 1.382 815 E CA 0.000 56.185 56.400 -0.358 0.000 0.976 815 E CB 0.000 29.357 29.700 -0.572 0.000 0.812 816 H N -1.094 117.948 119.070 -0.047 0.000 2.741 816 H HA -0.188 4.370 4.556 0.003 0.000 0.305 816 H C 0.804 176.100 175.328 -0.055 0.000 1.169 816 H CA 0.737 56.755 56.048 -0.049 0.000 1.144 816 H CB -2.105 27.636 29.762 -0.035 0.000 1.397 816 H HN 0.657 nan 8.280 nan 0.000 0.409 817 A N 0.924 123.740 122.820 -0.006 0.000 2.024 817 A HA -0.226 4.096 4.320 0.003 0.000 0.220 817 A C 2.310 179.884 177.584 -0.017 0.000 1.164 817 A CA 1.624 53.643 52.037 -0.030 0.000 0.643 817 A CB -0.188 18.772 19.000 -0.066 0.000 0.806 817 A HN 0.649 nan 8.150 nan 0.000 0.451 818 E N 0.510 120.697 120.200 -0.021 0.000 2.333 818 E HA -0.206 4.145 4.350 0.003 0.000 0.198 818 E C 1.320 177.899 176.600 -0.034 0.000 1.007 818 E CA 0.969 57.341 56.400 -0.047 0.000 0.845 818 E CB -0.375 29.275 29.700 -0.083 0.000 0.766 818 E HN 0.673 nan 8.360 nan 0.000 0.507 819 R N 0.588 121.086 120.500 -0.003 0.000 2.334 819 R HA 0.302 4.644 4.340 0.003 0.000 0.220 819 R C 0.529 176.844 176.300 0.024 0.000 0.917 819 R CA -0.192 55.910 56.100 0.003 0.000 1.073 819 R CB 0.135 30.438 30.300 0.004 0.000 1.056 819 R HN 0.153 nan 8.270 nan 0.000 0.506 820 L N 2.116 123.357 121.223 0.031 0.000 2.439 820 L HA 0.188 4.530 4.340 0.003 0.000 0.269 820 L C -1.946 174.977 176.870 0.088 0.000 1.179 820 L CA -1.938 52.932 54.840 0.051 0.000 0.828 820 L CB 0.095 42.181 42.059 0.044 0.000 1.106 820 L HN -0.257 nan 8.230 nan 0.000 0.467 821 P HA -0.076 nan 4.420 nan 0.000 0.264 821 P C -1.500 175.920 177.300 0.200 0.000 1.183 821 P CA 0.382 63.559 63.100 0.127 0.000 0.763 821 P CB 0.129 31.887 31.700 0.097 0.000 0.807 822 Y N 2.293 122.638 120.300 0.075 0.000 2.328 822 Y HA 0.295 4.847 4.550 0.003 0.000 0.336 822 Y C -0.205 175.781 175.900 0.144 0.000 0.960 822 Y CA -0.857 57.307 58.100 0.107 0.000 1.134 822 Y CB 1.177 39.686 38.460 0.082 0.000 1.166 822 Y HN 0.226 nan 8.280 nan 0.000 0.464 823 D N 5.427 125.661 120.400 -0.276 0.000 2.494 823 D HA 0.228 4.870 4.640 0.003 0.000 0.217 823 D C 0.765 176.766 176.300 -0.498 0.000 1.153 823 D CA 0.423 54.279 54.000 -0.239 0.000 0.954 823 D CB 1.100 41.868 40.800 -0.054 0.000 1.034 823 D HN 0.827 nan 8.370 nan 0.000 0.518 824 A N 2.774 125.325 122.820 -0.448 0.000 1.933 824 A HA -0.192 4.130 4.320 0.003 0.000 0.218 824 A C 2.214 179.739 177.584 -0.098 0.000 1.175 824 A CA 1.873 53.770 52.037 -0.233 0.000 0.628 824 A CB -0.534 18.522 19.000 0.093 0.000 0.814 824 A HN 0.593 nan 8.150 nan 0.000 0.444 825 S N -0.045 115.596 115.700 -0.098 0.000 2.400 825 S HA -0.240 4.232 4.470 0.003 0.000 0.232 825 S C 1.846 176.358 174.600 -0.146 0.000 1.025 825 S CA 1.791 59.940 58.200 -0.085 0.000 0.993 825 S CB -0.260 62.894 63.200 -0.077 0.000 0.808 825 S HN 0.686 nan 8.310 nan 0.000 0.478 826 K N -0.450 119.799 120.400 -0.252 0.000 2.202 826 K HA 0.137 4.458 4.320 0.003 0.000 0.201 826 K C 1.415 177.678 176.600 -0.561 0.000 1.051 826 K CA 0.641 56.642 56.287 -0.478 0.000 0.977 826 K CB -0.143 31.943 32.500 -0.690 0.000 0.792 826 K HN 0.556 nan 8.250 nan 0.000 0.469 827 W N 1.132 122.375 121.300 -0.095 0.000 2.842 827 W HA 0.263 4.925 4.660 0.003 0.000 0.267 827 W C 0.074 176.688 176.519 0.157 0.000 1.219 827 W CA -0.729 56.629 57.345 0.023 0.000 1.458 827 W CB 0.270 29.758 29.460 0.048 0.000 1.006 827 W HN -0.045 nan 8.180 nan 0.000 0.603 828 E N 1.337 121.748 120.200 0.351 0.000 2.465 828 E HA 0.026 4.378 4.350 0.003 0.000 0.260 828 E C -1.168 175.638 176.600 0.343 0.000 0.980 828 E CA 0.188 56.807 56.400 0.366 0.000 0.927 828 E CB 0.025 29.892 29.700 0.278 0.000 0.934 828 E HN -0.064 nan 8.360 nan 0.000 0.459 829 F N 5.692 125.736 119.950 0.156 0.000 2.529 829 F HA 0.478 5.007 4.527 0.003 0.000 0.320 829 F C -2.276 173.578 175.800 0.090 0.000 1.118 829 F CA -2.816 55.248 58.000 0.108 0.000 0.915 829 F CB 1.636 40.705 39.000 0.115 0.000 1.161 829 F HN 0.390 nan 8.300 nan 0.000 0.445 830 P HA 0.186 nan 4.420 nan 0.000 0.263 830 P C 0.196 177.293 177.300 -0.338 0.000 1.195 830 P CA 0.242 63.120 63.100 -0.371 0.000 0.762 830 P CB 0.634 32.102 31.700 -0.387 0.000 0.799 831 R N 2.414 122.849 120.500 -0.109 0.000 2.105 831 R HA -0.167 4.174 4.340 0.003 0.000 0.239 831 R C 1.118 177.398 176.300 -0.035 0.000 1.135 831 R CA 1.943 58.027 56.100 -0.026 0.000 0.967 831 R CB -0.468 29.833 30.300 0.001 0.000 0.861 831 R HN 0.608 nan 8.270 nan 0.000 0.442 832 D N -0.433 119.927 120.400 -0.066 0.000 2.349 832 D HA -0.071 4.571 4.640 0.003 0.000 0.224 832 D C 0.942 177.218 176.300 -0.040 0.000 1.029 832 D CA 0.376 54.350 54.000 -0.044 0.000 0.879 832 D CB -0.055 40.719 40.800 -0.043 0.000 0.906 832 D HN 0.069 nan 8.370 nan 0.000 0.528 833 R N -0.508 119.937 120.500 -0.091 0.000 2.426 833 R HA 0.287 4.629 4.340 0.003 0.000 0.263 833 R C -0.519 175.916 176.300 0.225 0.000 0.961 833 R CA -0.351 55.754 56.100 0.007 0.000 1.086 833 R CB 0.232 30.364 30.300 -0.281 0.000 1.186 833 R HN 0.129 nan 8.270 nan 0.000 0.537 834 L N 0.658 121.984 121.223 0.172 0.000 2.381 834 L HA 0.327 4.669 4.340 0.003 0.000 0.274 834 L C -1.063 175.864 176.870 0.096 0.000 0.988 834 L CA -0.536 54.439 54.840 0.225 0.000 0.824 834 L CB 1.728 43.951 42.059 0.274 0.000 1.263 834 L HN -0.228 nan 8.230 nan 0.000 0.410 835 K N 5.991 126.430 120.400 0.067 0.000 2.464 835 K HA 0.491 4.812 4.320 0.003 0.000 0.252 835 K C -1.220 175.380 176.600 -0.000 0.000 1.000 835 K CA -0.550 55.747 56.287 0.017 0.000 0.951 835 K CB 0.639 33.137 32.500 -0.002 0.000 1.183 835 K HN 0.672 nan 8.250 nan 0.000 0.445 836 L N 3.422 124.644 121.223 -0.001 0.000 2.453 836 L HA 0.224 4.566 4.340 0.003 0.000 0.272 836 L C 1.020 177.872 176.870 -0.031 0.000 1.182 836 L CA -0.063 54.767 54.840 -0.015 0.000 0.858 836 L CB 0.751 42.806 42.059 -0.008 0.000 1.120 836 L HN 0.842 nan 8.230 nan 0.000 0.474 837 G N 2.821 111.592 108.800 -0.048 0.000 3.247 837 G HA2 0.366 4.327 3.960 0.003 0.000 0.163 837 G HA3 0.366 4.327 3.960 0.003 0.000 0.163 837 G C -0.731 174.144 174.900 -0.041 0.000 1.206 837 G CA -0.676 44.393 45.100 -0.053 0.000 0.918 837 G HN 0.478 nan 8.290 nan 0.000 0.625 838 K N 1.274 121.648 120.400 -0.043 0.000 2.218 838 K HA 0.332 4.654 4.320 0.003 0.000 0.276 838 K C -2.458 174.134 176.600 -0.014 0.000 1.022 838 K CA -1.179 55.094 56.287 -0.022 0.000 0.946 838 K CB 1.319 33.810 32.500 -0.014 0.000 1.000 838 K HN 0.096 nan 8.250 nan 0.000 0.468 839 P HA 0.013 nan 4.420 nan 0.000 0.268 839 P C -0.043 177.272 177.300 0.024 0.000 1.205 839 P CA 0.129 63.233 63.100 0.007 0.000 0.771 839 P CB 0.569 32.271 31.700 0.004 0.000 0.858 840 L N 0.873 122.118 121.223 0.037 0.000 2.537 840 L HA 0.422 4.763 4.340 0.003 0.000 0.224 840 L C 1.157 178.048 176.870 0.036 0.000 1.065 840 L CA 0.384 55.259 54.840 0.058 0.000 0.860 840 L CB -0.015 42.105 42.059 0.101 0.000 1.086 840 L HN 0.567 nan 8.230 nan 0.000 0.482 841 G N -0.545 108.268 108.800 0.022 0.000 2.441 841 G HA2 0.480 4.442 3.960 0.003 0.000 0.294 841 G HA3 0.480 4.442 3.960 0.003 0.000 0.294 841 G C -1.878 173.023 174.900 0.002 0.000 1.393 841 G CA -0.560 44.546 45.100 0.010 0.000 0.796 841 G HN -0.103 nan 8.290 nan 0.000 0.494 848 V N 4.364 124.275 119.914 -0.006 0.000 2.439 848 V HA 0.584 4.705 4.120 0.003 0.000 0.282 848 V C 0.075 176.177 176.094 0.013 0.000 1.039 848 V CA -0.267 62.036 62.300 0.004 0.000 0.913 848 V CB 1.165 32.995 31.823 0.013 0.000 0.983 848 V HN 0.715 nan 8.190 nan 0.000 0.460 849 I N 3.173 123.749 120.570 0.010 0.000 2.569 849 I HA 0.444 4.616 4.170 0.003 0.000 0.296 849 I C 0.033 176.139 176.117 -0.019 0.000 1.028 849 I CA -0.599 60.700 61.300 -0.001 0.000 1.082 849 I CB 2.286 40.279 38.000 -0.012 0.000 1.264 849 I HN 0.652 nan 8.210 nan 0.000 0.429 850 E N 4.245 124.410 120.200 -0.058 0.000 2.343 850 E HA 0.691 5.042 4.350 0.003 0.000 0.269 850 E C -1.028 175.459 176.600 -0.188 0.000 1.047 850 E CA -0.333 55.945 56.400 -0.203 0.000 0.874 850 E CB 1.296 30.825 29.700 -0.285 0.000 1.033 850 E HN 0.737 nan 8.360 nan 0.000 0.409 851 A N 3.852 126.529 122.820 -0.237 0.000 2.586 851 A HA 0.364 4.685 4.320 0.003 0.000 0.290 851 A C -1.691 175.814 177.584 -0.132 0.000 1.086 851 A CA -0.893 51.062 52.037 -0.137 0.000 0.665 851 A CB 1.490 20.457 19.000 -0.055 0.000 1.279 851 A HN 0.671 nan 8.150 nan 0.000 0.423 852 D N 0.716 121.082 120.400 -0.057 0.000 2.192 852 D HA 0.594 5.236 4.640 0.003 0.000 0.246 852 D C -0.232 176.111 176.300 0.072 0.000 1.042 852 D CA 0.266 54.258 54.000 -0.014 0.000 0.847 852 D CB 2.015 42.811 40.800 -0.006 0.000 1.186 852 D HN 0.819 nan 8.370 nan 0.000 0.461 853 A N 1.911 124.792 122.820 0.101 0.000 2.350 853 A HA 0.538 4.860 4.320 0.003 0.000 0.324 853 A C -1.276 176.502 177.584 0.323 0.000 1.118 853 A CA -0.679 51.488 52.037 0.216 0.000 0.783 853 A CB 1.087 20.099 19.000 0.019 0.000 1.236 853 A HN 0.434 nan 8.150 nan 0.000 0.457 854 F N 2.515 122.636 119.950 0.285 0.000 2.332 854 F HA 0.525 5.053 4.527 0.003 0.000 0.368 854 F C 1.110 177.065 175.800 0.259 0.000 1.110 854 F CA -0.112 58.004 58.000 0.193 0.000 1.087 854 F CB 0.826 39.893 39.000 0.112 0.000 1.235 854 F HN 1.234 nan 8.300 nan 0.000 0.470 855 G N 6.065 114.770 108.800 -0.158 0.000 2.273 855 G HA2 -0.343 3.619 3.960 0.003 0.000 0.280 855 G HA3 -0.343 3.619 3.960 0.003 0.000 0.280 855 G C 1.053 175.980 174.900 0.044 0.000 1.047 855 G CA 0.571 45.554 45.100 -0.195 0.000 0.869 855 G HN 0.819 nan 8.290 nan 0.000 0.502 856 I N -0.233 120.359 120.570 0.037 0.000 2.676 856 I HA 0.136 4.308 4.170 0.003 0.000 0.259 856 I C 1.037 177.107 176.117 -0.079 0.000 1.194 856 I CA 1.522 62.754 61.300 -0.114 0.000 1.473 856 I CB 0.130 37.835 38.000 -0.492 0.000 1.096 856 I HN 0.561 nan 8.210 nan 0.000 0.443 857 D N -1.940 118.423 120.400 -0.061 0.000 2.643 857 D HA 0.159 4.801 4.640 0.003 0.000 0.283 857 D C -0.305 175.961 176.300 -0.057 0.000 1.242 857 D CA -0.773 53.192 54.000 -0.060 0.000 0.863 857 D CB 0.571 41.340 40.800 -0.052 0.000 1.382 857 D HN -0.211 nan 8.370 nan 0.000 0.444 858 K N -0.598 119.766 120.400 -0.059 0.000 2.551 858 K HA 0.112 4.434 4.320 0.003 0.000 0.204 858 K C 0.869 177.444 176.600 -0.041 0.000 1.033 858 K CA 0.489 56.744 56.287 -0.054 0.000 1.187 858 K CB -0.135 32.330 32.500 -0.058 0.000 0.900 858 K HN 0.591 nan 8.250 nan 0.000 0.499 859 T N -2.558 111.976 114.554 -0.033 0.000 3.065 859 T HA 0.345 4.697 4.350 0.003 0.000 0.252 859 T C 0.527 175.221 174.700 -0.010 0.000 1.099 859 T CA 0.094 62.182 62.100 -0.019 0.000 1.063 859 T CB 0.277 69.139 68.868 -0.010 0.000 0.948 859 T HN 0.125 nan 8.240 nan 0.000 0.506 860 A N 0.485 123.296 122.820 -0.014 0.000 2.517 860 A HA 0.518 4.840 4.320 0.003 0.000 0.296 860 A C 0.960 178.537 177.584 -0.011 0.000 0.983 860 A CA -0.031 52.004 52.037 -0.003 0.000 0.634 860 A CB -0.361 18.647 19.000 0.014 0.000 1.341 860 A HN 0.293 nan 8.150 nan 0.000 0.438 861 T N -2.303 112.256 114.554 0.008 0.000 2.857 861 T HA 0.151 4.503 4.350 0.003 0.000 0.266 861 T C 0.793 175.541 174.700 0.079 0.000 1.048 861 T CA 1.481 63.580 62.100 -0.000 0.000 1.139 861 T CB -0.466 68.447 68.868 0.075 0.000 0.874 861 T HN 1.134 nan 8.240 nan 0.000 0.455 862 C N 2.021 121.387 119.300 0.110 0.000 2.626 862 C HA 0.879 5.341 4.460 0.003 0.000 0.310 862 C C -0.304 174.729 174.990 0.071 0.000 1.191 862 C CA -1.315 57.785 59.018 0.137 0.000 1.517 862 C CB 1.628 29.460 27.740 0.153 0.000 2.102 862 C HN 0.863 nan 8.230 nan 0.000 0.479 863 R N 0.811 121.345 120.500 0.057 0.000 2.663 863 R HA 0.676 5.018 4.340 0.003 0.000 0.267 863 R C -1.270 175.030 176.300 0.001 0.000 1.038 863 R CA -0.366 55.750 56.100 0.028 0.000 0.886 863 R CB 0.750 31.063 30.300 0.022 0.000 1.249 863 R HN 0.512 nan 8.270 nan 0.000 0.463 864 T N 1.515 116.057 114.554 -0.020 0.000 2.910 864 T HA 0.480 4.831 4.350 0.003 0.000 0.293 864 T C 0.137 174.800 174.700 -0.061 0.000 1.015 864 T CA -0.253 61.772 62.100 -0.126 0.000 1.094 864 T CB 1.198 69.913 68.868 -0.255 0.000 0.968 864 T HN 0.555 nan 8.240 nan 0.000 0.521 865 V N -1.337 118.497 119.914 -0.134 0.000 3.181 865 V HA 0.999 5.121 4.120 0.003 0.000 0.308 865 V C -0.880 175.205 176.094 -0.015 0.000 1.214 865 V CA -1.619 60.678 62.300 -0.005 0.000 1.053 865 V CB 1.574 33.378 31.823 -0.032 0.000 1.069 865 V HN 1.058 nan 8.190 nan 0.000 0.441 866 A N 0.968 123.849 122.820 0.100 0.000 2.330 866 A HA 0.910 5.232 4.320 0.003 0.000 0.327 866 A C -0.761 176.845 177.584 0.037 0.000 1.155 866 A CA -0.705 51.399 52.037 0.111 0.000 0.803 866 A CB 1.560 20.668 19.000 0.180 0.000 1.208 866 A HN 1.517 nan 8.150 nan 0.000 0.477 867 V N 2.470 122.396 119.914 0.019 0.000 2.483 867 V HA 0.380 4.502 4.120 0.003 0.000 0.297 867 V C -0.100 175.994 176.094 -0.001 0.000 1.027 867 V CA -0.674 61.630 62.300 0.007 0.000 0.855 867 V CB 1.696 33.524 31.823 0.008 0.000 0.995 867 V HN 0.916 nan 8.190 nan 0.000 0.424 868 K N 5.240 125.633 120.400 -0.012 0.000 2.281 868 K HA 0.626 4.948 4.320 0.003 0.000 0.272 868 K C -0.670 175.915 176.600 -0.026 0.000 1.048 868 K CA -0.410 55.862 56.287 -0.024 0.000 0.898 868 K CB 1.023 33.498 32.500 -0.042 0.000 1.128 868 K HN 0.747 nan 8.250 nan 0.000 0.460 869 M N 5.529 125.113 119.600 -0.026 0.000 2.436 869 M HA 0.273 4.755 4.480 0.003 0.000 0.331 869 M C -1.109 175.162 176.300 -0.048 0.000 1.135 869 M CA -1.264 54.016 55.300 -0.033 0.000 0.987 869 M CB 1.116 33.702 32.600 -0.024 0.000 1.687 869 M HN 0.588 nan 8.290 nan 0.000 0.445 870 L N 6.251 127.432 121.223 -0.071 0.000 2.433 870 L HA 0.227 4.569 4.340 0.003 0.000 0.275 870 L C -0.114 176.707 176.870 -0.081 0.000 1.128 870 L CA 0.336 55.120 54.840 -0.094 0.000 0.875 870 L CB 0.265 42.221 42.059 -0.172 0.000 1.171 870 L HN 0.645 nan 8.230 nan 0.000 0.463 871 K N 3.906 124.270 120.400 -0.061 0.000 2.518 871 K HA -0.021 4.301 4.320 0.003 0.000 0.276 871 K C -0.106 176.462 176.600 -0.054 0.000 0.974 871 K CA -0.100 56.159 56.287 -0.047 0.000 0.986 871 K CB 0.406 32.885 32.500 -0.035 0.000 0.901 871 K HN 0.711 nan 8.250 nan 0.000 0.497 872 E N 1.065 121.240 120.200 -0.042 0.000 2.373 872 E HA 0.126 4.477 4.350 0.003 0.000 0.267 872 E C 0.517 177.099 176.600 -0.030 0.000 1.032 872 E CA 0.680 57.056 56.400 -0.040 0.000 0.889 872 E CB 0.323 30.005 29.700 -0.030 0.000 0.984 872 E HN 0.849 nan 8.360 nan 0.000 0.425 873 G N 2.375 111.159 108.800 -0.027 0.000 2.143 873 G HA2 -0.298 3.664 3.960 0.003 0.000 0.248 873 G HA3 -0.298 3.664 3.960 0.003 0.000 0.248 873 G C 0.257 175.151 174.900 -0.010 0.000 0.991 873 G CA 0.097 45.189 45.100 -0.013 0.000 0.689 873 G HN 0.800 nan 8.290 nan 0.000 0.522 874 A N 0.175 122.982 122.820 -0.022 0.000 2.425 874 A HA 0.708 5.030 4.320 0.003 0.000 0.242 874 A C 1.178 178.772 177.584 0.016 0.000 1.077 874 A CA 1.103 53.131 52.037 -0.015 0.000 0.781 874 A CB 0.184 19.158 19.000 -0.043 0.000 1.020 874 A HN 1.870 nan 8.150 nan 0.000 0.494 875 T N -1.550 113.022 114.554 0.030 0.000 2.828 875 T HA 0.221 4.573 4.350 0.003 0.000 0.290 875 T C 1.025 175.793 174.700 0.113 0.000 1.019 875 T CA 0.693 62.833 62.100 0.067 0.000 1.031 875 T CB 0.405 69.305 68.868 0.053 0.000 1.001 875 T HN 0.760 nan 8.240 nan 0.000 0.531 876 H N 0.742 119.842 119.070 0.050 0.000 2.352 876 H HA -0.066 4.492 4.556 0.003 0.000 0.299 876 H C 2.437 177.797 175.328 0.053 0.000 1.097 876 H CA 2.462 58.548 56.048 0.063 0.000 1.311 876 H CB -0.536 29.241 29.762 0.024 0.000 1.377 876 H HN 0.661 nan 8.280 nan 0.000 0.504 877 S N -0.365 115.334 115.700 -0.002 0.000 2.370 877 S HA -0.181 4.291 4.470 0.003 0.000 0.226 877 S C 1.934 176.495 174.600 -0.065 0.000 1.033 877 S CA 1.665 59.828 58.200 -0.062 0.000 1.011 877 S CB -0.212 62.994 63.200 0.010 0.000 0.852 877 S HN 0.685 nan 8.310 nan 0.000 0.457 878 E N -0.689 119.501 120.200 -0.017 0.000 2.150 878 E HA -0.151 4.200 4.350 0.003 0.000 0.193 878 E C 1.929 178.536 176.600 0.012 0.000 0.985 878 E CA 1.036 57.429 56.400 -0.012 0.000 0.814 878 E CB -0.276 29.420 29.700 -0.006 0.000 0.752 878 E HN 0.768 nan 8.360 nan 0.000 0.466 879 H N 0.888 119.888 119.070 -0.117 0.000 2.326 879 H HA 0.004 4.562 4.556 0.003 0.000 0.301 879 H C 2.161 177.391 175.328 -0.164 0.000 1.081 879 H CA 0.966 56.940 56.048 -0.125 0.000 1.334 879 H CB 0.308 30.003 29.762 -0.111 0.000 1.385 879 H HN -0.052 nan 8.280 nan 0.000 0.504 880 R N 0.174 120.570 120.500 -0.173 0.000 2.096 880 R HA -0.101 4.241 4.340 0.003 0.000 0.235 880 R C 2.578 178.814 176.300 -0.107 0.000 1.127 880 R CA 0.926 56.892 56.100 -0.223 0.000 0.968 880 R CB -0.179 29.952 30.300 -0.282 0.000 0.861 880 R HN 0.321 nan 8.270 nan 0.000 0.440 881 A N 1.152 123.927 122.820 -0.075 0.000 1.877 881 A HA -0.167 4.155 4.320 0.003 0.000 0.216 881 A C 2.061 179.611 177.584 -0.057 0.000 1.186 881 A CA 1.150 53.150 52.037 -0.061 0.000 0.620 881 A CB -0.473 18.495 19.000 -0.053 0.000 0.822 881 A HN 0.233 nan 8.150 nan 0.000 0.443 882 L N -1.368 119.835 121.223 -0.033 0.000 2.093 882 L HA -0.078 4.263 4.340 0.003 0.000 0.208 882 L C 2.379 179.224 176.870 -0.043 0.000 1.085 882 L CA 2.496 57.314 54.840 -0.036 0.000 0.755 882 L CB -0.539 41.508 42.059 -0.019 0.000 0.904 882 L HN 0.440 nan 8.230 nan 0.000 0.435 883 M N -1.352 118.233 119.600 -0.025 0.000 2.175 883 M HA -0.149 4.333 4.480 0.003 0.000 0.264 883 M C 2.521 178.772 176.300 -0.081 0.000 1.063 883 M CA 1.962 57.223 55.300 -0.064 0.000 1.119 883 M CB -0.722 31.820 32.600 -0.096 0.000 1.377 883 M HN 0.343 nan 8.290 nan 0.000 0.415 884 S N -0.370 115.284 115.700 -0.076 0.000 2.368 884 S HA -0.208 4.264 4.470 0.003 0.000 0.225 884 S C 1.994 176.545 174.600 -0.081 0.000 1.030 884 S CA 1.814 59.971 58.200 -0.072 0.000 0.999 884 S CB -0.449 62.709 63.200 -0.070 0.000 0.844 884 S HN 0.691 nan 8.310 nan 0.000 0.459 885 E N -0.067 120.078 120.200 -0.092 0.000 2.077 885 E HA -0.174 4.177 4.350 0.003 0.000 0.193 885 E C 2.090 178.616 176.600 -0.123 0.000 0.989 885 E CA 1.382 57.712 56.400 -0.116 0.000 0.800 885 E CB -0.269 29.356 29.700 -0.125 0.000 0.746 885 E HN 0.483 nan 8.360 nan 0.000 0.452 886 L N 1.500 122.654 121.223 -0.115 0.000 1.989 886 L HA -0.212 4.130 4.340 0.003 0.000 0.211 886 L C 1.962 178.756 176.870 -0.128 0.000 1.071 886 L CA 1.908 56.668 54.840 -0.134 0.000 0.749 886 L CB -0.391 41.593 42.059 -0.125 0.000 0.890 886 L HN -0.047 nan 8.230 nan 0.000 0.431 887 K N -0.018 120.334 120.400 -0.080 0.000 2.097 887 K HA -0.093 4.229 4.320 0.003 0.000 0.206 887 K C 2.229 178.825 176.600 -0.008 0.000 1.049 887 K CA 1.915 58.183 56.287 -0.033 0.000 0.933 887 K CB -0.609 31.882 32.500 -0.016 0.000 0.717 887 K HN 0.463 nan 8.250 nan 0.000 0.442 888 I N 0.944 121.499 120.570 -0.026 0.000 2.252 888 I HA -0.258 3.914 4.170 0.003 0.000 0.245 888 I C 2.317 178.470 176.117 0.061 0.000 1.102 888 I CA 0.907 62.220 61.300 0.021 0.000 1.385 888 I CB -0.290 37.694 38.000 -0.027 0.000 1.064 888 I HN 0.025 nan 8.210 nan 0.000 0.414 889 L N 0.420 121.625 121.223 -0.030 0.000 2.012 889 L HA -0.241 4.101 4.340 0.003 0.000 0.210 889 L C 2.549 179.408 176.870 -0.018 0.000 1.073 889 L CA 1.591 56.420 54.840 -0.019 0.000 0.748 889 L CB -0.472 41.505 42.059 -0.138 0.000 0.891 889 L HN 0.225 nan 8.230 nan 0.000 0.431 890 I N -0.962 119.526 120.570 -0.135 0.000 2.179 890 I HA -0.348 3.823 4.170 0.003 0.000 0.242 890 I C 2.625 178.790 176.117 0.080 0.000 1.088 890 I CA 1.459 62.667 61.300 -0.153 0.000 1.357 890 I CB -0.452 37.407 38.000 -0.236 0.000 1.051 890 I HN 0.315 nan 8.210 nan 0.000 0.409 891 H N 1.356 120.443 119.070 0.027 0.000 2.319 891 H HA -0.164 4.394 4.556 0.003 0.000 0.299 891 H C 2.157 177.537 175.328 0.087 0.000 1.092 891 H CA 2.016 58.100 56.048 0.060 0.000 1.302 891 H CB -0.158 29.624 29.762 0.032 0.000 1.373 891 H HN 0.213 nan 8.280 nan 0.000 0.497 892 I N -0.230 120.379 120.570 0.064 0.000 2.163 892 I HA -0.116 4.056 4.170 0.003 0.000 0.243 892 I C 1.480 177.682 176.117 0.142 0.000 1.085 892 I CA 1.089 62.414 61.300 0.043 0.000 1.347 892 I CB -0.647 37.489 38.000 0.225 0.000 1.044 892 I HN 0.660 nan 8.210 nan 0.000 0.408 893 G N -0.304 108.645 108.800 0.248 0.000 2.655 893 G HA2 -0.192 3.770 3.960 0.003 0.000 0.680 893 G HA3 -0.192 3.770 3.960 0.003 0.000 0.680 893 G C -0.584 174.556 174.900 0.400 0.000 1.302 893 G CA -0.484 44.825 45.100 0.348 0.000 0.872 893 G HN 0.422 nan 8.290 nan 0.000 0.540 894 H N 0.972 120.152 119.070 0.183 0.000 2.481 894 H HA 0.703 5.260 4.556 0.003 0.000 0.339 894 H C -0.671 174.437 175.328 -0.367 0.000 1.131 894 H CA 0.247 56.288 56.048 -0.012 0.000 1.301 894 H CB 1.293 31.068 29.762 0.022 0.000 1.476 894 H HN 0.811 nan 8.280 nan 0.000 0.529 895 H N 4.956 123.330 119.070 -1.160 0.000 3.123 895 H HA -0.015 4.543 4.556 0.003 0.000 0.346 895 H C 0.049 174.879 175.328 -0.831 0.000 1.138 895 H CA -0.566 54.863 56.048 -1.032 0.000 1.273 895 H CB 1.471 30.289 29.762 -1.573 0.000 1.926 895 H HN 0.573 nan 8.280 nan 0.000 0.524 896 L N 4.317 125.065 121.223 -0.791 0.000 2.129 896 L HA -0.120 4.221 4.340 0.003 0.000 0.212 896 L C 0.401 177.164 176.870 -0.178 0.000 1.087 896 L CA 2.100 56.713 54.840 -0.378 0.000 0.757 896 L CB -0.453 41.427 42.059 -0.298 0.000 0.896 896 L HN 0.578 nan 8.230 nan 0.000 0.434 897 N N -1.194 117.523 118.700 0.028 0.000 2.327 897 N HA 0.217 4.959 4.740 0.003 0.000 0.231 897 N C -0.872 174.611 175.510 -0.045 0.000 1.130 897 N CA 0.268 53.334 53.050 0.026 0.000 0.845 897 N CB 0.516 39.032 38.487 0.049 0.000 1.073 897 N HN 0.297 nan 8.380 nan 0.000 0.496 898 V N -3.922 115.935 119.914 -0.096 0.000 3.078 898 V HA 0.518 4.640 4.120 0.003 0.000 0.311 898 V C 0.068 176.188 176.094 0.043 0.000 1.138 898 V CA -1.142 61.111 62.300 -0.078 0.000 1.007 898 V CB 1.649 33.270 31.823 -0.337 0.000 1.045 898 V HN -0.301 nan 8.190 nan 0.000 0.432 899 V N 4.011 124.064 119.914 0.232 0.000 2.421 899 V HA 0.224 4.346 4.120 0.003 0.000 0.271 899 V C 0.479 176.692 176.094 0.199 0.000 1.031 899 V CA -0.005 62.392 62.300 0.163 0.000 1.032 899 V CB -0.428 31.475 31.823 0.133 0.000 1.009 899 V HN 0.907 nan 8.190 nan 0.000 0.477 900 N N 3.558 122.319 118.700 0.101 0.000 2.524 900 N HA 0.328 5.070 4.740 0.003 0.000 0.283 900 N C -0.332 175.252 175.510 0.123 0.000 1.142 900 N CA -0.634 52.490 53.050 0.124 0.000 0.984 900 N CB 2.114 40.657 38.487 0.094 0.000 1.155 900 N HN 0.510 nan 8.380 nan 0.000 0.467 901 L N 1.850 123.147 121.223 0.123 0.000 2.416 901 L HA 0.150 4.492 4.340 0.003 0.000 0.272 901 L C 0.600 177.603 176.870 0.222 0.000 1.161 901 L CA 0.429 55.305 54.840 0.061 0.000 0.845 901 L CB 0.343 42.315 42.059 -0.145 0.000 1.119 901 L HN 0.563 nan 8.230 nan 0.000 0.464 902 L N 3.922 125.257 121.223 0.185 0.000 2.577 902 L HA 0.543 4.885 4.340 0.003 0.000 0.225 902 L C 0.886 177.918 176.870 0.270 0.000 1.053 902 L CA 0.374 55.337 54.840 0.205 0.000 0.866 902 L CB 0.265 42.342 42.059 0.029 0.000 1.132 902 L HN 0.838 nan 8.230 nan 0.000 0.486 903 G N -0.508 108.426 108.800 0.225 0.000 2.430 903 G HA2 0.670 4.632 3.960 0.003 0.000 0.300 903 G HA3 0.670 4.632 3.960 0.003 0.000 0.300 903 G C -2.191 172.846 174.900 0.228 0.000 1.330 903 G CA 0.163 45.443 45.100 0.301 0.000 0.813 903 G HN 0.092 nan 8.290 nan 0.000 0.487 904 A N -1.696 121.309 122.820 0.310 0.000 2.604 904 A HA 0.640 4.962 4.320 0.003 0.000 0.295 904 A C -1.186 176.558 177.584 0.267 0.000 1.067 904 A CA -0.327 51.850 52.037 0.233 0.000 0.683 904 A CB 1.115 20.228 19.000 0.188 0.000 1.281 904 A HN 1.617 nan 8.150 nan 0.000 0.407 905 C N 2.047 121.449 119.300 0.171 0.000 2.294 905 C HA 0.617 5.079 4.460 0.003 0.000 0.319 905 C C 1.505 176.536 174.990 0.068 0.000 1.164 905 C CA 0.295 59.400 59.018 0.144 0.000 1.497 905 C CB -0.310 27.506 27.740 0.126 0.000 2.061 905 C HN 1.003 nan 8.230 nan 0.000 0.438 906 T N -1.257 113.330 114.554 0.055 0.000 2.955 906 T HA 0.165 4.517 4.350 0.003 0.000 0.251 906 T C 0.501 175.212 174.700 0.017 0.000 1.002 906 T CA 0.008 62.095 62.100 -0.021 0.000 0.970 906 T CB 0.143 68.886 68.868 -0.207 0.000 1.091 906 T HN 0.550 nan 8.240 nan 0.000 0.495 907 K N 2.300 122.734 120.400 0.057 0.000 2.219 907 K HA 0.406 4.728 4.320 0.003 0.000 0.258 907 K C -2.561 174.063 176.600 0.041 0.000 1.008 907 K CA -1.725 54.596 56.287 0.057 0.000 0.928 907 K CB -0.024 32.520 32.500 0.074 0.000 0.983 907 K HN 0.129 nan 8.250 nan 0.000 0.484 908 P HA -0.037 nan 4.420 nan 0.000 0.268 908 P C 0.395 177.708 177.300 0.021 0.000 1.208 908 P CA 0.632 63.749 63.100 0.029 0.000 0.777 908 P CB 0.466 32.183 31.700 0.028 0.000 0.875 909 G N -0.293 108.516 108.800 0.014 0.000 2.211 909 G HA2 0.155 4.116 3.960 0.003 0.000 0.201 909 G HA3 0.155 4.116 3.960 0.003 0.000 0.201 909 G C 0.223 175.126 174.900 0.005 0.000 0.997 909 G CA -0.211 44.894 45.100 0.009 0.000 0.652 909 G HN 0.986 nan 8.290 nan 0.000 0.500 910 G N -0.615 108.188 108.800 0.004 0.000 2.441 910 G HA2 0.753 4.714 3.960 0.003 0.000 0.294 910 G HA3 0.753 4.714 3.960 0.003 0.000 0.294 910 G C -3.026 171.867 174.900 -0.013 0.000 1.393 910 G CA 0.186 45.285 45.100 -0.002 0.000 0.796 910 G HN 0.497 nan 8.290 nan 0.000 0.494 911 P HA 0.402 nan 4.420 nan 0.000 0.274 911 P C -0.491 176.781 177.300 -0.045 0.000 1.246 911 P CA -0.494 62.575 63.100 -0.053 0.000 0.795 911 P CB 1.380 33.049 31.700 -0.051 0.000 1.006 912 L N 2.170 123.341 121.223 -0.087 0.000 2.360 912 L HA 0.282 4.624 4.340 0.003 0.000 0.276 912 L C -0.184 176.663 176.870 -0.037 0.000 1.121 912 L CA 0.685 55.490 54.840 -0.057 0.000 0.845 912 L CB -0.463 41.547 42.059 -0.083 0.000 1.143 912 L HN 0.313 nan 8.230 nan 0.000 0.452 913 M N 5.247 124.845 119.600 -0.003 0.000 2.393 913 M HA 0.472 4.954 4.480 0.003 0.000 0.299 913 M C -1.279 175.032 176.300 0.018 0.000 1.103 913 M CA -0.759 54.547 55.300 0.010 0.000 0.910 913 M CB 2.305 34.929 32.600 0.040 0.000 1.659 913 M HN 0.238 nan 8.290 nan 0.000 0.445 914 V N 4.394 124.307 119.914 -0.002 0.000 2.384 914 V HA 0.545 4.666 4.120 0.003 0.000 0.287 914 V C -0.436 175.656 176.094 -0.004 0.000 1.020 914 V CA -0.552 61.741 62.300 -0.012 0.000 0.850 914 V CB 1.734 33.526 31.823 -0.051 0.000 0.987 914 V HN 0.694 nan 8.190 nan 0.000 0.436 915 I N 4.979 125.555 120.570 0.009 0.000 2.354 915 I HA 0.634 4.806 4.170 0.003 0.000 0.292 915 I C 0.442 176.561 176.117 0.002 0.000 0.989 915 I CA -0.125 61.174 61.300 -0.002 0.000 1.188 915 I CB 1.957 39.935 38.000 -0.036 0.000 1.342 915 I HN 0.759 nan 8.210 nan 0.000 0.457 916 T N 0.811 115.372 114.554 0.012 0.000 2.888 916 T HA 0.485 4.836 4.350 0.003 0.000 0.288 916 T C -0.248 174.487 174.700 0.060 0.000 1.063 916 T CA -1.000 61.120 62.100 0.033 0.000 1.010 916 T CB 1.417 70.296 68.868 0.019 0.000 1.214 916 T HN 0.495 nan 8.240 nan 0.000 0.533 917 E N -0.093 120.150 120.200 0.071 0.000 2.422 917 E HA 0.326 4.678 4.350 0.003 0.000 0.260 917 E C -1.208 175.469 176.600 0.128 0.000 1.108 917 E CA -0.163 56.288 56.400 0.085 0.000 0.943 917 E CB 0.346 30.082 29.700 0.060 0.000 0.961 917 E HN 0.491 nan 8.360 nan 0.000 0.443 918 F N 1.731 121.662 119.950 -0.031 0.000 2.458 918 F HA 0.332 4.861 4.527 0.003 0.000 0.336 918 F C -0.982 174.779 175.800 -0.065 0.000 1.114 918 F CA -1.157 56.814 58.000 -0.047 0.000 0.987 918 F CB 0.904 39.871 39.000 -0.055 0.000 1.130 918 F HN 0.336 nan 8.300 nan 0.000 0.458 919 C N 7.660 126.457 119.300 -0.837 0.000 2.206 919 C HA 0.267 4.729 4.460 0.003 0.000 0.324 919 C C 1.713 176.070 174.990 -1.055 0.000 1.120 919 C CA -0.962 57.649 59.018 -0.678 0.000 1.546 919 C CB -0.002 27.520 27.740 -0.363 0.000 2.023 919 C HN 1.072 nan 8.230 nan 0.000 0.448 920 K N 1.601 121.420 120.400 -0.968 0.000 2.127 920 K HA -0.175 4.147 4.320 0.003 0.000 0.208 920 K C 0.705 176.878 176.600 -0.712 0.000 1.047 920 K CA 1.997 57.779 56.287 -0.841 0.000 0.927 920 K CB -0.049 31.950 32.500 -0.836 0.000 0.716 920 K HN 0.688 nan 8.250 nan 0.000 0.450 921 F N 0.515 120.323 119.950 -0.237 0.000 2.732 921 F HA 0.256 4.785 4.527 0.003 0.000 0.303 921 F C 1.321 177.028 175.800 -0.156 0.000 1.110 921 F CA 0.410 58.300 58.000 -0.183 0.000 1.355 921 F CB 0.001 38.835 39.000 -0.277 0.000 1.081 921 F HN 0.278 nan 8.300 nan 0.000 0.565 922 G N 1.269 110.018 108.800 -0.085 0.000 2.698 922 G HA2 -0.326 3.636 3.960 0.003 0.000 0.233 922 G HA3 -0.326 3.636 3.960 0.003 0.000 0.233 922 G C -0.220 174.657 174.900 -0.038 0.000 1.352 922 G CA -0.416 44.653 45.100 -0.052 0.000 0.879 922 G HN 0.673 nan 8.290 nan 0.000 0.567 923 N N -0.421 118.272 118.700 -0.011 0.000 2.508 923 N HA 0.390 5.132 4.740 0.003 0.000 0.264 923 N C 1.343 176.861 175.510 0.012 0.000 1.216 923 N CA 0.094 53.138 53.050 -0.010 0.000 0.943 923 N CB 1.062 39.548 38.487 -0.001 0.000 1.113 923 N HN 0.913 nan 8.380 nan 0.000 0.447 924 L N 1.858 123.070 121.223 -0.018 0.000 2.083 924 L HA -0.105 4.237 4.340 0.003 0.000 0.209 924 L C 2.284 179.177 176.870 0.038 0.000 1.083 924 L CA 1.648 56.478 54.840 -0.018 0.000 0.752 924 L CB -1.237 40.768 42.059 -0.089 0.000 0.899 924 L HN 0.891 nan 8.230 nan 0.000 0.433 925 S N -1.682 114.043 115.700 0.043 0.000 2.359 925 S HA -0.214 4.258 4.470 0.003 0.000 0.224 925 S C 1.929 176.553 174.600 0.041 0.000 1.035 925 S CA 2.010 60.245 58.200 0.058 0.000 1.018 925 S CB -0.404 62.853 63.200 0.094 0.000 0.876 925 S HN 0.644 nan 8.310 nan 0.000 0.448 926 T N 0.463 115.048 114.554 0.051 0.000 2.746 926 T HA -0.082 4.270 4.350 0.003 0.000 0.267 926 T C 1.480 176.202 174.700 0.037 0.000 1.039 926 T CA 1.540 63.666 62.100 0.043 0.000 1.142 926 T CB -0.554 68.347 68.868 0.055 0.000 0.866 926 T HN 0.603 nan 8.240 nan 0.000 0.444 927 Y N 1.897 122.167 120.300 -0.049 0.000 2.145 927 Y HA -0.068 4.484 4.550 0.002 0.000 0.286 927 Y C 1.993 177.836 175.900 -0.095 0.000 1.145 927 Y CA 1.072 59.129 58.100 -0.072 0.000 1.148 927 Y CB -0.614 37.789 38.460 -0.094 0.000 0.981 927 Y HN 0.116 nan 8.280 nan 0.000 0.507 928 L N -0.220 120.886 121.223 -0.194 0.000 2.083 928 L HA -0.242 4.100 4.340 0.003 0.000 0.209 928 L C 2.629 179.317 176.870 -0.304 0.000 1.083 928 L CA 1.538 56.199 54.840 -0.297 0.000 0.752 928 L CB -0.537 41.428 42.059 -0.157 0.000 0.899 928 L HN 0.144 nan 8.230 nan 0.000 0.433 929 R N -0.154 120.233 120.500 -0.189 0.000 2.152 929 R HA -0.128 4.214 4.340 0.003 0.000 0.232 929 R C 2.474 178.662 176.300 -0.187 0.000 1.117 929 R CA 1.498 57.507 56.100 -0.151 0.000 0.981 929 R CB -0.195 30.064 30.300 -0.068 0.000 0.870 929 R HN 0.450 nan 8.270 nan 0.000 0.451 930 S N 0.042 115.597 115.700 -0.241 0.000 2.561 930 S HA 0.029 4.500 4.470 0.003 0.000 0.225 930 S C 1.148 175.557 174.600 -0.319 0.000 0.977 930 S CA 0.510 58.568 58.200 -0.238 0.000 0.926 930 S CB 0.295 63.370 63.200 -0.208 0.000 0.769 930 S HN 0.052 nan 8.310 nan 0.000 0.533 931 K N 0.779 120.930 120.400 -0.414 0.000 2.399 931 K HA 0.333 4.655 4.320 0.003 0.000 0.204 931 K C 1.215 177.599 176.600 -0.360 0.000 1.023 931 K CA -0.313 55.717 56.287 -0.428 0.000 1.127 931 K CB 0.008 32.195 32.500 -0.521 0.000 0.856 931 K HN 0.210 nan 8.250 nan 0.000 0.514 932 R N 1.242 121.566 120.500 -0.292 0.000 2.117 932 R HA -0.065 4.277 4.340 0.003 0.000 0.243 932 R C 0.823 177.017 176.300 -0.177 0.000 1.143 932 R CA 1.085 57.042 56.100 -0.239 0.000 0.968 932 R CB -0.158 30.059 30.300 -0.139 0.000 0.863 932 R HN 0.260 nan 8.270 nan 0.000 0.444 933 N N 0.940 119.527 118.700 -0.188 0.000 2.251 933 N HA 0.019 4.761 4.740 0.003 0.000 0.217 933 N C -0.492 174.806 175.510 -0.354 0.000 1.124 933 N CA 0.191 53.148 53.050 -0.155 0.000 0.843 933 N CB 0.725 39.156 38.487 -0.095 0.000 1.024 933 N HN 0.346 nan 8.380 nan 0.000 0.501 934 E N 0.319 120.183 120.200 -0.560 0.000 4.044 934 E HA 0.159 4.511 4.350 0.003 0.000 0.216 934 E C -1.307 174.776 176.600 -0.862 0.000 1.104 934 E CA -0.284 55.322 56.400 -1.323 0.000 1.383 934 E CB 0.645 29.739 29.700 -1.011 0.000 1.195 934 E HN 0.075 nan 8.360 nan 0.000 0.442 935 F N 1.400 121.063 119.950 -0.478 0.000 2.581 935 F HA 0.518 5.047 4.527 0.005 0.000 0.311 935 F C -1.480 174.358 175.800 0.063 0.000 1.113 935 F CA -0.989 56.905 58.000 -0.177 0.000 0.935 935 F CB 1.441 40.219 39.000 -0.370 0.000 1.232 935 F HN -0.121 nan 8.300 nan 0.000 0.445 936 V N 3.614 122.987 119.914 -0.902 0.000 2.888 936 V HA 0.550 4.672 4.120 0.003 0.000 0.309 936 V C -2.655 172.784 176.094 -1.092 0.000 1.114 936 V CA -1.951 59.929 62.300 -0.699 0.000 0.940 936 V CB 1.755 33.297 31.823 -0.468 0.000 1.021 936 V HN 0.555 nan 8.190 nan 0.000 0.426 937 P HA -0.032 nan 4.420 nan 0.000 0.214 937 P C -0.617 176.174 177.300 -0.849 0.000 1.163 937 P CA 1.791 64.532 63.100 -0.598 0.000 0.889 937 P CB -0.058 31.532 31.700 -0.183 0.000 0.790 938 Y N -2.684 117.449 120.300 -0.278 0.000 2.492 938 Y HA 0.363 4.914 4.550 0.002 0.000 0.346 938 Y C 0.761 176.443 175.900 -0.363 0.000 0.997 938 Y CA -1.240 56.716 58.100 -0.240 0.000 1.025 938 Y CB 1.492 39.857 38.460 -0.158 0.000 1.263 938 Y HN -0.383 nan 8.280 nan 0.000 0.454 991 A N 4.723 127.408 122.820 -0.224 0.000 2.440 991 A HA 0.717 5.038 4.320 0.003 0.000 0.251 991 A C -1.730 175.808 177.584 -0.077 0.000 1.089 991 A CA -0.840 51.100 52.037 -0.163 0.000 0.779 991 A CB -0.069 18.731 19.000 -0.334 0.000 1.022 991 A HN 0.694 nan 8.150 nan 0.000 0.492 992 P HA 0.226 nan 4.420 nan 0.000 0.276 992 P C -0.337 176.949 177.300 -0.023 0.000 1.253 992 P CA -0.063 63.021 63.100 -0.028 0.000 0.766 992 P CB 1.078 32.753 31.700 -0.041 0.000 0.845 993 E N 1.435 121.650 120.200 0.025 0.000 2.338 993 E HA -0.167 4.184 4.350 0.003 0.000 0.197 993 E C 1.275 177.862 176.600 -0.021 0.000 1.007 993 E CA 1.080 57.524 56.400 0.073 0.000 0.849 993 E CB -0.301 29.452 29.700 0.088 0.000 0.774 993 E HN 0.571 nan 8.360 nan 0.000 0.506 994 D N 0.474 120.831 120.400 -0.072 0.000 2.309 994 D HA -0.181 4.461 4.640 0.003 0.000 0.212 994 D C 1.461 177.621 176.300 -0.233 0.000 0.968 994 D CA 0.621 54.558 54.000 -0.105 0.000 0.882 994 D CB -0.347 40.410 40.800 -0.071 0.000 0.918 994 D HN 0.277 nan 8.370 nan 0.000 0.503 995 L N -1.157 119.817 121.223 -0.415 0.000 2.465 995 L HA -0.053 4.289 4.340 0.003 0.000 0.224 995 L C 0.733 176.925 176.870 -1.129 0.000 1.145 995 L CA 0.645 55.055 54.840 -0.716 0.000 0.834 995 L CB -0.258 41.261 42.059 -0.900 0.000 0.944 995 L HN 0.011 nan 8.230 nan 0.000 0.451 996 Y N -0.844 119.154 120.300 -0.504 0.000 2.713 996 Y HA 0.231 4.783 4.550 0.004 0.000 0.269 996 Y C 0.697 176.357 175.900 -0.399 0.000 1.106 996 Y CA -1.167 56.341 58.100 -0.987 0.000 1.174 996 Y CB -0.151 37.823 38.460 -0.810 0.000 1.186 996 Y HN -0.072 nan 8.280 nan 0.000 0.555 997 K N 1.750 122.092 120.400 -0.097 0.000 2.491 997 K HA -0.096 4.226 4.320 0.003 0.000 0.279 997 K C 0.035 176.760 176.600 0.208 0.000 1.026 997 K CA 0.957 57.280 56.287 0.059 0.000 1.070 997 K CB 0.136 32.655 32.500 0.032 0.000 0.887 997 K HN 0.419 nan 8.250 nan 0.000 0.481 998 D N 1.716 122.220 120.400 0.174 0.000 3.046 998 D HA -0.242 4.400 4.640 0.003 0.000 0.210 998 D C -0.279 176.133 176.300 0.186 0.000 1.124 998 D CA 1.111 55.208 54.000 0.160 0.000 0.986 998 D CB -1.446 39.422 40.800 0.114 0.000 1.118 998 D HN 0.436 nan 8.370 nan 0.000 0.416 999 F N 0.027 119.947 119.950 -0.050 0.000 2.444 999 F HA 0.226 4.756 4.527 0.006 0.000 0.331 999 F C 1.659 177.273 175.800 -0.310 0.000 1.167 999 F CA -0.574 57.356 58.000 -0.116 0.000 1.262 999 F CB 0.559 39.525 39.000 -0.057 0.000 1.196 999 F HN -0.251 nan 8.300 nan 0.000 0.583 1000 L N 1.309 122.402 121.223 -0.216 0.000 2.421 1000 L HA 0.472 4.814 4.340 0.003 0.000 0.263 1000 L C 0.217 176.866 176.870 -0.369 0.000 1.122 1000 L CA -0.386 54.167 54.840 -0.478 0.000 0.804 1000 L CB 1.558 43.535 42.059 -0.137 0.000 1.150 1000 L HN 0.715 nan 8.230 nan 0.000 0.457 1001 T N -2.565 111.846 114.554 -0.238 0.000 2.778 1001 T HA 0.364 4.716 4.350 0.003 0.000 0.293 1001 T C 0.854 175.531 174.700 -0.038 0.000 1.144 1001 T CA -0.880 61.033 62.100 -0.312 0.000 1.010 1001 T CB 1.023 69.817 68.868 -0.125 0.000 1.325 1001 T HN 0.397 nan 8.240 nan 0.000 0.515 1002 L N 0.373 121.490 121.223 -0.178 0.000 2.127 1002 L HA -0.073 4.269 4.340 0.003 0.000 0.211 1002 L C 2.947 179.820 176.870 0.006 0.000 1.089 1002 L CA 1.856 56.700 54.840 0.007 0.000 0.757 1002 L CB -0.433 41.521 42.059 -0.176 0.000 0.899 1002 L HN 0.896 nan 8.230 nan 0.000 0.434 1003 E N -0.458 119.705 120.200 -0.061 0.000 2.058 1003 E HA -0.269 4.083 4.350 0.003 0.000 0.194 1003 E C 2.036 178.545 176.600 -0.151 0.000 0.997 1003 E CA 1.628 57.981 56.400 -0.078 0.000 0.801 1003 E CB 0.027 29.659 29.700 -0.113 0.000 0.746 1003 E HN 0.557 nan 8.360 nan 0.000 0.450 1004 H N 0.421 119.353 119.070 -0.229 0.000 2.293 1004 H HA -0.113 4.444 4.556 0.002 0.000 0.300 1004 H C 2.177 177.064 175.328 -0.735 0.000 1.082 1004 H CA 1.750 57.497 56.048 -0.502 0.000 1.308 1004 H CB -0.260 29.250 29.762 -0.419 0.000 1.375 1004 H HN 0.156 nan 8.280 nan 0.000 0.495 1005 L N -0.180 120.885 121.223 -0.263 0.000 2.017 1005 L HA -0.167 4.174 4.340 0.003 0.000 0.208 1005 L C 2.251 179.076 176.870 -0.075 0.000 1.073 1005 L CA 1.308 55.957 54.840 -0.319 0.000 0.745 1005 L CB -0.520 41.163 42.059 -0.627 0.000 0.894 1005 L HN 0.280 nan 8.230 nan 0.000 0.432 1006 I N -0.784 119.863 120.570 0.129 0.000 2.315 1006 I HA -0.324 3.848 4.170 0.003 0.000 0.248 1006 I C 2.868 179.100 176.117 0.191 0.000 1.117 1006 I CA 0.937 62.395 61.300 0.264 0.000 1.404 1006 I CB -0.353 37.744 38.000 0.162 0.000 1.071 1006 I HN 0.435 nan 8.210 nan 0.000 0.419 1007 C N 0.610 119.946 119.300 0.061 0.000 2.429 1007 C HA -0.224 4.238 4.460 0.003 0.000 0.277 1007 C C 2.820 177.960 174.990 0.250 0.000 1.262 1007 C CA 0.848 59.946 59.018 0.134 0.000 1.733 1007 C CB -1.025 26.690 27.740 -0.041 0.000 2.010 1007 C HN 0.465 nan 8.230 nan 0.000 0.483 1008 Y N 0.873 121.267 120.300 0.158 0.000 2.165 1008 Y HA -0.210 4.342 4.550 0.003 0.000 0.286 1008 Y C 2.943 178.960 175.900 0.195 0.000 1.155 1008 Y CA 1.294 59.473 58.100 0.131 0.000 1.164 1008 Y CB -0.430 38.072 38.460 0.070 0.000 0.978 1008 Y HN 0.328 nan 8.280 nan 0.000 0.513 1009 S N 0.350 116.294 115.700 0.407 0.000 2.356 1009 S HA -0.228 4.244 4.470 0.003 0.000 0.223 1009 S C 1.726 176.650 174.600 0.540 0.000 1.032 1009 S CA 1.403 59.871 58.200 0.447 0.000 1.005 1009 S CB -0.808 62.664 63.200 0.452 0.000 0.867 1009 S HN 0.492 nan 8.310 nan 0.000 0.449 1010 F N 2.165 122.277 119.950 0.269 0.000 2.095 1010 F HA -0.241 4.287 4.527 0.003 0.000 0.298 1010 F C 2.643 178.550 175.800 0.179 0.000 1.104 1010 F CA 1.354 59.475 58.000 0.202 0.000 1.232 1010 F CB -0.166 38.914 39.000 0.133 0.000 0.987 1010 F HN 0.214 nan 8.300 nan 0.000 0.475 1011 Q N -0.144 119.738 119.800 0.135 0.000 2.050 1011 Q HA -0.196 4.146 4.340 0.003 0.000 0.202 1011 Q C 2.226 178.241 176.000 0.025 0.000 0.980 1011 Q CA 1.961 57.754 55.803 -0.017 0.000 0.840 1011 Q CB -0.396 28.391 28.738 0.082 0.000 0.898 1011 Q HN 0.355 nan 8.270 nan 0.000 0.424 1012 V N 0.965 120.974 119.914 0.158 0.000 2.407 1012 V HA -0.261 3.860 4.120 0.003 0.000 0.248 1012 V C 2.265 178.375 176.094 0.026 0.000 1.055 1012 V CA 1.699 64.090 62.300 0.151 0.000 1.049 1012 V CB -0.975 31.053 31.823 0.341 0.000 0.662 1012 V HN 0.387 nan 8.190 nan 0.000 0.455 1013 A N -0.270 122.597 122.820 0.079 0.000 1.902 1013 A HA -0.243 4.078 4.320 0.003 0.000 0.217 1013 A C 2.315 179.789 177.584 -0.183 0.000 1.181 1013 A CA 1.961 53.894 52.037 -0.174 0.000 0.623 1013 A CB -0.411 18.619 19.000 0.051 0.000 0.818 1013 A HN 0.535 nan 8.150 nan 0.000 0.443 1014 K N -0.959 119.350 120.400 -0.151 0.000 2.097 1014 K HA -0.062 4.260 4.320 0.003 0.000 0.205 1014 K C 2.098 178.507 176.600 -0.318 0.000 1.050 1014 K CA 0.917 57.094 56.287 -0.184 0.000 0.938 1014 K CB -0.338 32.041 32.500 -0.203 0.000 0.718 1014 K HN 0.475 nan 8.250 nan 0.000 0.442 1015 G N 0.874 109.492 108.800 -0.303 0.000 2.408 1015 G HA2 -0.200 3.762 3.960 0.003 0.000 0.217 1015 G HA3 -0.200 3.762 3.960 0.003 0.000 0.217 1015 G C 1.436 176.095 174.900 -0.402 0.000 1.150 1015 G CA 0.401 45.261 45.100 -0.402 0.000 0.776 1015 G HN 0.059 nan 8.290 nan 0.000 0.542 1016 M N 0.474 119.772 119.600 -0.504 0.000 2.288 1016 M HA 0.080 4.562 4.480 0.003 0.000 0.266 1016 M C 2.205 178.092 176.300 -0.688 0.000 1.072 1016 M CA 0.781 55.594 55.300 -0.812 0.000 1.132 1016 M CB -0.815 30.789 32.600 -1.660 0.000 1.386 1016 M HN 0.474 nan 8.290 nan 0.000 0.432 1017 E N -0.066 119.873 120.200 -0.434 0.000 2.077 1017 E HA -0.242 4.109 4.350 0.003 0.000 0.193 1017 E C 2.000 178.517 176.600 -0.138 0.000 0.989 1017 E CA 1.273 57.590 56.400 -0.138 0.000 0.800 1017 E CB -0.211 29.469 29.700 -0.035 0.000 0.746 1017 E HN 0.403 nan 8.360 nan 0.000 0.452 1018 F N 1.144 120.870 119.950 -0.373 0.000 2.113 1018 F HA -0.125 4.404 4.527 0.003 0.000 0.297 1018 F C 1.922 177.559 175.800 -0.271 0.000 1.103 1018 F CA 1.263 59.053 58.000 -0.349 0.000 1.248 1018 F CB -0.151 38.454 39.000 -0.658 0.000 0.999 1018 F HN -0.016 nan 8.300 nan 0.000 0.475 1019 L N 0.276 121.251 121.223 -0.413 0.000 2.046 1019 L HA -0.211 4.131 4.340 0.003 0.000 0.208 1019 L C 2.863 179.548 176.870 -0.309 0.000 1.077 1019 L CA 1.199 55.781 54.840 -0.431 0.000 0.747 1019 L CB -1.241 40.651 42.059 -0.279 0.000 0.896 1019 L HN 0.309 nan 8.230 nan 0.000 0.432 1020 A N 0.113 122.808 122.820 -0.209 0.000 1.933 1020 A HA -0.220 4.102 4.320 0.003 0.000 0.218 1020 A C 2.499 180.022 177.584 -0.100 0.000 1.175 1020 A CA 1.923 53.921 52.037 -0.064 0.000 0.628 1020 A CB -0.680 18.375 19.000 0.091 0.000 0.814 1020 A HN 0.529 nan 8.150 nan 0.000 0.444 1021 S N -0.874 114.720 115.700 -0.176 0.000 2.474 1021 S HA -0.071 4.401 4.470 0.003 0.000 0.235 1021 S C 1.494 175.967 174.600 -0.213 0.000 0.997 1021 S CA 0.801 58.905 58.200 -0.161 0.000 0.949 1021 S CB -0.213 62.896 63.200 -0.152 0.000 0.766 1021 S HN 0.469 nan 8.310 nan 0.000 0.517 1022 R N 1.097 121.401 120.500 -0.327 0.000 2.427 1022 R HA 0.307 4.649 4.340 0.003 0.000 0.262 1022 R C 0.075 176.308 176.300 -0.112 0.000 0.943 1022 R CA 0.027 55.958 56.100 -0.282 0.000 1.081 1022 R CB -0.563 29.452 30.300 -0.475 0.000 1.166 1022 R HN 0.537 nan 8.270 nan 0.000 0.534 1023 K N -0.390 119.962 120.400 -0.080 0.000 3.160 1023 K HA -0.179 4.143 4.320 0.003 0.000 0.280 1023 K C -0.228 176.374 176.600 0.004 0.000 1.154 1023 K CA 0.866 57.146 56.287 -0.012 0.000 0.822 1023 K CB -2.199 30.312 32.500 0.019 0.000 1.239 1023 K HN 0.286 nan 8.250 nan 0.000 0.489 1024 C N 1.277 120.562 119.300 -0.025 0.000 2.273 1024 C HA 0.562 5.023 4.460 0.003 0.000 0.328 1024 C C 0.417 175.432 174.990 0.041 0.000 1.275 1024 C CA -0.833 58.192 59.018 0.011 0.000 1.704 1024 C CB -0.292 27.451 27.740 0.005 0.000 2.326 1024 C HN 0.326 nan 8.230 nan 0.000 0.517 1025 I N 7.432 128.043 120.570 0.068 0.000 2.312 1025 I HA 0.210 4.382 4.170 0.003 0.000 0.290 1025 I C 1.507 177.696 176.117 0.119 0.000 1.008 1025 I CA -0.340 61.034 61.300 0.123 0.000 1.226 1025 I CB 0.795 38.874 38.000 0.131 0.000 1.371 1025 I HN 0.816 nan 8.210 nan 0.000 0.468 1026 H N 7.328 126.458 119.070 0.099 0.000 2.293 1026 H HA -0.061 4.497 4.556 0.003 0.000 0.300 1026 H C 1.240 176.597 175.328 0.048 0.000 1.082 1026 H CA 2.096 58.200 56.048 0.094 0.000 1.308 1026 H CB 0.425 30.256 29.762 0.114 0.000 1.375 1026 H HN 0.632 nan 8.280 nan 0.000 0.495 1027 R N -1.232 119.450 120.500 0.302 0.000 3.590 1027 R HA -0.178 4.164 4.340 0.003 0.000 0.463 1027 R C -0.262 176.191 176.300 0.254 0.000 0.657 1027 R CA 1.387 57.578 56.100 0.152 0.000 1.512 1027 R CB -1.453 28.662 30.300 -0.308 0.000 2.154 1027 R HN 0.342 nan 8.270 nan 0.000 0.409 1028 D N 0.407 121.060 120.400 0.422 0.000 2.992 1028 D HA 0.158 4.800 4.640 0.003 0.000 0.372 1028 D C -1.149 175.166 176.300 0.024 0.000 1.374 1028 D CA -0.398 53.740 54.000 0.229 0.000 0.769 1028 D CB 0.391 41.285 40.800 0.157 0.000 1.215 1028 D HN 0.025 nan 8.370 nan 0.000 0.473 1029 L N 1.698 122.892 121.223 -0.047 0.000 2.433 1029 L HA 0.618 4.960 4.340 0.003 0.000 0.275 1029 L C -0.488 176.352 176.870 -0.049 0.000 1.128 1029 L CA 0.194 54.901 54.840 -0.222 0.000 0.875 1029 L CB 0.030 42.096 42.059 0.012 0.000 1.171 1029 L HN 0.211 nan 8.230 nan 0.000 0.463 1030 A N 4.000 126.728 122.820 -0.153 0.000 2.610 1030 A HA 0.721 5.043 4.320 0.003 0.000 0.291 1030 A C 0.598 178.166 177.584 -0.028 0.000 1.086 1030 A CA -0.160 51.779 52.037 -0.164 0.000 0.677 1030 A CB 0.560 19.034 19.000 -0.878 0.000 1.278 1030 A HN 0.958 nan 8.150 nan 0.000 0.414 1031 A N 0.616 123.506 122.820 0.117 0.000 1.978 1031 A HA -0.171 4.151 4.320 0.003 0.000 0.220 1031 A C 1.938 179.535 177.584 0.021 0.000 1.170 1031 A CA 2.098 54.189 52.037 0.091 0.000 0.636 1031 A CB -0.658 18.435 19.000 0.155 0.000 0.810 1031 A HN 1.077 nan 8.150 nan 0.000 0.448 1032 R N -0.811 119.677 120.500 -0.020 0.000 2.193 1032 R HA -0.028 4.313 4.340 0.003 0.000 0.229 1032 R C 0.501 176.777 176.300 -0.041 0.000 1.110 1032 R CA 1.530 57.608 56.100 -0.037 0.000 0.988 1032 R CB -0.440 29.811 30.300 -0.081 0.000 0.871 1032 R HN 0.332 nan 8.270 nan 0.000 0.458 1033 N N 0.494 119.163 118.700 -0.052 0.000 2.235 1033 N HA 0.144 4.886 4.740 0.003 0.000 0.209 1033 N C -0.732 174.786 175.510 0.012 0.000 1.122 1033 N CA 0.140 53.184 53.050 -0.009 0.000 0.845 1033 N CB 0.618 39.108 38.487 0.006 0.000 1.004 1033 N HN 0.137 nan 8.380 nan 0.000 0.499 1034 I N 1.868 122.435 120.570 -0.006 0.000 2.362 1034 I HA 0.350 4.522 4.170 0.003 0.000 0.289 1034 I C 0.133 176.226 176.117 -0.040 0.000 0.994 1034 I CA -0.607 60.687 61.300 -0.010 0.000 1.158 1034 I CB 1.279 39.271 38.000 -0.014 0.000 1.315 1034 I HN -0.230 nan 8.210 nan 0.000 0.451 1035 L N 5.929 127.124 121.223 -0.047 0.000 2.331 1035 L HA 0.530 4.872 4.340 0.003 0.000 0.275 1035 L C -0.453 176.351 176.870 -0.111 0.000 1.022 1035 L CA -1.009 53.782 54.840 -0.083 0.000 0.812 1035 L CB 2.071 44.075 42.059 -0.092 0.000 1.257 1035 L HN 0.319 nan 8.230 nan 0.000 0.435 1036 L N 1.411 122.558 121.223 -0.127 0.000 2.295 1036 L HA 0.527 4.869 4.340 0.003 0.000 0.285 1036 L C -0.076 176.785 176.870 -0.014 0.000 1.035 1036 L CA 0.577 55.347 54.840 -0.117 0.000 0.806 1036 L CB 1.585 43.498 42.059 -0.244 0.000 1.214 1036 L HN 0.600 nan 8.230 nan 0.000 0.426 1037 S N 1.916 117.631 115.700 0.025 0.000 2.776 1037 S HA 0.577 5.049 4.470 0.003 0.000 0.306 1037 S C -0.652 174.088 174.600 0.234 0.000 1.114 1037 S CA -0.735 57.480 58.200 0.026 0.000 0.973 1037 S CB 1.019 64.202 63.200 -0.027 0.000 1.250 1037 S HN 0.659 nan 8.310 nan 0.000 0.549 1038 E N 1.044 121.353 120.200 0.182 0.000 2.392 1038 E HA 0.275 4.627 4.350 0.003 0.000 0.256 1038 E C -0.378 176.319 176.600 0.161 0.000 1.145 1038 E CA -0.028 56.540 56.400 0.281 0.000 0.929 1038 E CB 0.132 29.936 29.700 0.172 0.000 0.998 1038 E HN 0.479 nan 8.360 nan 0.000 0.442 1039 K N 1.262 121.746 120.400 0.140 0.000 3.069 1039 K HA -0.312 4.010 4.320 0.003 0.000 0.267 1039 K C -0.784 175.876 176.600 0.100 0.000 1.082 1039 K CA 0.743 57.087 56.287 0.095 0.000 0.782 1039 K CB -1.878 30.665 32.500 0.072 0.000 1.230 1039 K HN 0.744 nan 8.250 nan 0.000 0.488 1040 N N -1.352 117.422 118.700 0.122 0.000 2.721 1040 N HA -0.181 4.560 4.740 0.003 0.000 0.249 1040 N C -0.703 174.929 175.510 0.203 0.000 1.072 1040 N CA 1.013 54.186 53.050 0.203 0.000 0.710 1040 N CB -0.509 38.126 38.487 0.246 0.000 0.993 1040 N HN 0.147 nan 8.380 nan 0.000 0.547 1041 V N 0.899 120.881 119.914 0.113 0.000 2.432 1041 V HA 0.464 4.586 4.120 0.003 0.000 0.275 1041 V C 0.662 176.776 176.094 0.034 0.000 1.043 1041 V CA -0.666 61.679 62.300 0.076 0.000 0.925 1041 V CB 1.355 33.202 31.823 0.040 0.000 0.985 1041 V HN 0.148 nan 8.190 nan 0.000 0.466 1042 V N 3.123 123.056 119.914 0.033 0.000 2.667 1042 V HA 0.757 4.879 4.120 0.003 0.000 0.308 1042 V C -0.531 175.556 176.094 -0.012 0.000 1.048 1042 V CA -0.967 61.316 62.300 -0.027 0.000 0.928 1042 V CB 1.757 33.541 31.823 -0.065 0.000 1.004 1042 V HN 0.822 nan 8.190 nan 0.000 0.444 1043 K N 3.623 124.009 120.400 -0.023 0.000 2.422 1043 K HA 0.662 4.983 4.320 0.003 0.000 0.251 1043 K C -1.231 175.384 176.600 0.026 0.000 0.933 1043 K CA -0.702 55.583 56.287 -0.004 0.000 0.798 1043 K CB 2.791 35.288 32.500 -0.005 0.000 1.238 1043 K HN 0.691 nan 8.250 nan 0.000 0.428 1044 I N 1.789 122.387 120.570 0.045 0.000 2.441 1044 I HA 0.116 4.288 4.170 0.003 0.000 0.287 1044 I C 0.129 176.416 176.117 0.283 0.000 1.049 1044 I CA -0.377 60.992 61.300 0.116 0.000 1.381 1044 I CB 0.806 38.847 38.000 0.069 0.000 1.409 1044 I HN 0.566 nan 8.210 nan 0.000 0.523 1045 C N 4.896 124.369 119.300 0.288 0.000 2.771 1045 C HA 0.403 4.864 4.460 0.003 0.000 0.333 1045 C C -0.230 174.922 174.990 0.269 0.000 1.267 1045 C CA -0.266 58.908 59.018 0.260 0.000 1.721 1045 C CB 0.974 28.773 27.740 0.098 0.000 2.222 1045 C HN 0.949 nan 8.230 nan 0.000 0.485 1046 D N 0.980 121.380 120.400 -0.001 0.000 2.723 1046 D HA -0.204 4.438 4.640 0.003 0.000 0.236 1046 D C 0.096 176.230 176.300 -0.278 0.000 1.138 1046 D CA 1.512 55.434 54.000 -0.131 0.000 0.676 1046 D CB -1.308 39.478 40.800 -0.023 0.000 1.069 1046 D HN 0.690 nan 8.370 nan 0.000 0.430 1047 F N -2.426 117.387 119.950 -0.229 0.000 2.731 1047 F HA 0.419 4.947 4.527 0.003 0.000 0.298 1047 F C 1.838 177.506 175.800 -0.221 0.000 1.106 1047 F CA 0.213 57.987 58.000 -0.376 0.000 1.329 1047 F CB 0.074 38.995 39.000 -0.132 0.000 1.100 1047 F HN -0.005 nan 8.300 nan 0.000 0.592 1048 G N 2.315 110.756 108.800 -0.598 0.000 3.707 1048 G HA2 0.371 4.333 3.960 0.003 0.000 0.286 1048 G HA3 0.371 4.333 3.960 0.003 0.000 0.286 1048 G C 0.198 174.949 174.900 -0.249 0.000 1.112 1048 G CA -0.326 44.576 45.100 -0.330 0.000 0.861 1048 G HN 0.168 nan 8.290 nan 0.000 0.534 1049 L N 0.232 121.312 121.223 -0.238 0.000 2.474 1049 L HA 0.507 4.848 4.340 0.003 0.000 0.259 1049 L C 1.070 177.857 176.870 -0.138 0.000 1.232 1049 L CA -0.528 54.204 54.840 -0.180 0.000 0.821 1049 L CB 0.628 42.584 42.059 -0.172 0.000 1.108 1049 L HN 0.191 nan 8.230 nan 0.000 0.495 1067 L N 0.432 121.726 121.223 0.118 0.000 3.677 1067 L HA -0.170 4.172 4.340 0.003 0.000 0.464 1067 L C -1.345 175.705 176.870 0.301 0.000 1.278 1067 L CA -0.105 54.821 54.840 0.144 0.000 0.806 1067 L CB -0.917 41.212 42.059 0.117 0.000 1.610 1067 L HN 0.629 nan 8.230 nan 0.000 0.867 1068 P HA -0.172 nan 4.420 nan 0.000 0.225 1068 P C 1.616 179.140 177.300 0.374 0.000 1.148 1068 P CA 0.790 64.080 63.100 0.317 0.000 0.779 1068 P CB 0.364 32.164 31.700 0.166 0.000 0.780 1069 L N 0.436 121.782 121.223 0.205 0.000 2.191 1069 L HA -0.095 4.247 4.340 0.003 0.000 0.212 1069 L C 2.301 179.254 176.870 0.138 0.000 1.103 1069 L CA 1.779 56.690 54.840 0.118 0.000 0.769 1069 L CB -0.975 41.078 42.059 -0.009 0.000 0.908 1069 L HN -0.116 nan 8.230 nan 0.000 0.438 1070 K N -1.932 118.533 120.400 0.109 0.000 2.442 1070 K HA -0.152 4.170 4.320 0.003 0.000 0.198 1070 K C 1.290 177.914 176.600 0.040 0.000 1.042 1070 K CA 0.799 57.049 56.287 -0.061 0.000 0.958 1070 K CB -0.092 32.192 32.500 -0.361 0.000 0.766 1070 K HN 0.449 nan 8.250 nan 0.000 0.474 1071 W N 0.294 121.764 121.300 0.283 0.000 3.008 1071 W HA 0.268 4.930 4.660 0.003 0.000 0.355 1071 W C 0.124 176.884 176.519 0.400 0.000 1.095 1071 W CA -0.432 57.139 57.345 0.377 0.000 1.738 1071 W CB 0.279 29.916 29.460 0.295 0.000 1.091 1071 W HN -0.039 nan 8.180 nan 0.000 0.574 1072 M N 0.654 120.491 119.600 0.396 0.000 2.233 1072 M HA 0.409 4.891 4.480 0.003 0.000 0.355 1072 M C 0.611 176.696 176.300 -0.358 0.000 1.191 1072 M CA -0.208 55.161 55.300 0.115 0.000 1.101 1072 M CB 1.338 33.964 32.600 0.043 0.000 1.592 1072 M HN -0.259 nan 8.290 nan 0.000 0.461 1073 A N 4.310 126.781 122.820 -0.582 0.000 2.386 1073 A HA 0.331 4.653 4.320 0.003 0.000 0.248 1073 A C -1.885 175.255 177.584 -0.739 0.000 1.082 1073 A CA -1.276 50.041 52.037 -1.199 0.000 0.789 1073 A CB -0.325 18.377 19.000 -0.497 0.000 1.025 1073 A HN 0.623 nan 8.150 nan 0.000 0.490 1074 P HA -0.242 nan 4.420 nan 0.000 0.215 1074 P C 1.393 178.679 177.300 -0.025 0.000 1.157 1074 P CA 1.817 64.756 63.100 -0.269 0.000 0.874 1074 P CB 0.064 31.614 31.700 -0.250 0.000 0.790 1075 E N -0.900 119.234 120.200 -0.110 0.000 2.153 1075 E HA -0.148 4.204 4.350 0.003 0.000 0.194 1075 E C 1.388 177.942 176.600 -0.077 0.000 0.988 1075 E CA 1.706 58.080 56.400 -0.044 0.000 0.811 1075 E CB -1.700 27.966 29.700 -0.056 0.000 0.746 1075 E HN 0.193 nan 8.360 nan 0.000 0.466 1076 T N 1.648 116.087 114.554 -0.191 0.000 2.896 1076 T HA 0.080 4.432 4.350 0.003 0.000 0.263 1076 T C 2.103 176.641 174.700 -0.269 0.000 1.050 1076 T CA 0.906 62.819 62.100 -0.312 0.000 1.140 1076 T CB -0.120 68.467 68.868 -0.468 0.000 0.877 1076 T HN 0.132 nan 8.240 nan 0.000 0.457 1077 I N 0.148 120.570 120.570 -0.246 0.000 2.202 1077 I HA -0.105 4.067 4.170 0.003 0.000 0.242 1077 I C 1.797 177.667 176.117 -0.410 0.000 1.091 1077 I CA 1.577 62.668 61.300 -0.348 0.000 1.368 1077 I CB -0.279 37.423 38.000 -0.497 0.000 1.058 1077 I HN 0.198 nan 8.210 nan 0.000 0.410 1078 F N 0.293 120.166 119.950 -0.127 0.000 2.473 1078 F HA -0.049 4.479 4.527 0.003 0.000 0.294 1078 F C 1.714 177.465 175.800 -0.081 0.000 1.103 1078 F CA 0.664 58.608 58.000 -0.094 0.000 1.442 1078 F CB -0.143 38.801 39.000 -0.094 0.000 1.097 1078 F HN 0.037 nan 8.300 nan 0.000 0.547 1079 D N -0.680 119.758 120.400 0.062 0.000 2.407 1079 D HA 0.137 4.778 4.640 0.003 0.000 0.208 1079 D C 0.905 177.187 176.300 -0.030 0.000 1.083 1079 D CA 0.104 54.114 54.000 0.016 0.000 0.844 1079 D CB 0.149 40.955 40.800 0.010 0.000 0.967 1079 D HN 0.047 nan 8.370 nan 0.000 0.506 1080 R N -0.791 119.656 120.500 -0.088 0.000 3.977 1080 R HA -0.136 4.206 4.340 0.003 0.000 0.428 1080 R C -0.425 175.812 176.300 -0.105 0.000 1.079 1080 R CA 0.405 56.444 56.100 -0.100 0.000 1.269 1080 R CB -1.899 28.397 30.300 -0.006 0.000 1.856 1080 R HN 0.083 nan 8.270 nan 0.000 0.551 1081 V N 1.551 121.395 119.914 -0.116 0.000 2.439 1081 V HA 0.314 4.435 4.120 0.003 0.000 0.282 1081 V C 0.027 176.057 176.094 -0.107 0.000 1.039 1081 V CA -0.341 61.943 62.300 -0.027 0.000 0.913 1081 V CB 0.950 32.783 31.823 0.016 0.000 0.983 1081 V HN 0.005 nan 8.190 nan 0.000 0.460 1082 Y N 2.876 123.204 120.300 0.047 0.000 2.334 1082 Y HA 0.642 5.193 4.550 0.003 0.000 0.328 1082 Y C 0.809 176.754 175.900 0.075 0.000 1.130 1082 Y CA -0.419 57.724 58.100 0.071 0.000 1.163 1082 Y CB 1.893 40.402 38.460 0.082 0.000 1.207 1082 Y HN 0.783 nan 8.280 nan 0.000 0.471 1083 T N -1.771 112.919 114.554 0.228 0.000 2.778 1083 T HA 0.452 4.803 4.350 0.003 0.000 0.293 1083 T C 0.603 175.424 174.700 0.202 0.000 1.144 1083 T CA -0.782 61.421 62.100 0.172 0.000 1.010 1083 T CB 0.726 69.660 68.868 0.112 0.000 1.325 1083 T HN 0.529 nan 8.240 nan 0.000 0.515 1084 I N 0.625 121.298 120.570 0.172 0.000 2.361 1084 I HA -0.165 4.006 4.170 0.003 0.000 0.251 1084 I C 2.506 178.734 176.117 0.186 0.000 1.133 1084 I CA 1.239 62.669 61.300 0.216 0.000 1.413 1084 I CB -0.320 37.786 38.000 0.176 0.000 1.073 1084 I HN 0.614 nan 8.210 nan 0.000 0.424 1085 Q N 0.385 120.259 119.800 0.123 0.000 2.167 1085 Q HA -0.129 4.213 4.340 0.003 0.000 0.202 1085 Q C 2.389 178.500 176.000 0.185 0.000 0.970 1085 Q CA 1.736 57.596 55.803 0.096 0.000 0.855 1085 Q CB -0.358 28.424 28.738 0.072 0.000 0.911 1085 Q HN 0.580 nan 8.270 nan 0.000 0.438 1086 S N -0.200 115.626 115.700 0.210 0.000 2.436 1086 S HA -0.081 4.390 4.470 0.003 0.000 0.228 1086 S C 1.224 176.061 174.600 0.394 0.000 1.014 1086 S CA 0.882 59.238 58.200 0.259 0.000 0.950 1086 S CB -0.062 63.226 63.200 0.147 0.000 0.784 1086 S HN 0.151 nan 8.310 nan 0.000 0.504 1087 D N 1.658 122.294 120.400 0.394 0.000 2.178 1087 D HA 0.017 4.659 4.640 0.003 0.000 0.202 1087 D C 1.982 178.622 176.300 0.567 0.000 0.974 1087 D CA 0.631 54.932 54.000 0.502 0.000 0.841 1087 D CB -0.347 40.776 40.800 0.539 0.000 0.953 1087 D HN 0.300 nan 8.370 nan 0.000 0.478 1088 V N 0.767 120.867 119.914 0.309 0.000 2.407 1088 V HA -0.187 3.935 4.120 0.003 0.000 0.248 1088 V C 2.135 178.446 176.094 0.362 0.000 1.055 1088 V CA 1.167 63.514 62.300 0.077 0.000 1.049 1088 V CB -0.423 31.255 31.823 -0.241 0.000 0.662 1088 V HN 0.417 nan 8.190 nan 0.000 0.455 1089 W N 1.149 122.614 121.300 0.275 0.000 2.355 1089 W HA -0.192 4.471 4.660 0.003 0.000 0.309 1089 W C 2.461 179.282 176.519 0.503 0.000 1.206 1089 W CA 2.034 59.617 57.345 0.396 0.000 1.284 1089 W CB -0.588 29.076 29.460 0.341 0.000 1.145 1089 W HN 0.328 nan 8.180 nan 0.000 0.502 1090 S N 0.882 117.064 115.700 0.804 0.000 2.383 1090 S HA -0.237 4.235 4.470 0.003 0.000 0.229 1090 S C 1.562 176.528 174.600 0.611 0.000 1.030 1090 S CA 1.608 60.254 58.200 0.743 0.000 1.002 1090 S CB -1.082 62.501 63.200 0.638 0.000 0.829 1090 S HN 0.319 nan 8.310 nan 0.000 0.467 1091 F N 2.670 122.874 119.950 0.422 0.000 2.161 1091 F HA -0.045 4.484 4.527 0.003 0.000 0.300 1091 F C 2.232 178.180 175.800 0.248 0.000 1.089 1091 F CA 1.143 59.354 58.000 0.352 0.000 1.282 1091 F CB -0.969 38.287 39.000 0.426 0.000 1.010 1091 F HN 0.212 nan 8.300 nan 0.000 0.485 1092 G N -0.204 108.674 108.800 0.130 0.000 2.418 1092 G HA2 -0.207 3.754 3.960 0.003 0.000 0.217 1092 G HA3 -0.207 3.754 3.960 0.003 0.000 0.217 1092 G C 1.728 176.697 174.900 0.115 0.000 1.158 1092 G CA 1.201 46.148 45.100 -0.255 0.000 0.771 1092 G HN 0.337 nan 8.290 nan 0.000 0.545 1093 V N 0.830 121.038 119.914 0.490 0.000 2.427 1093 V HA -0.102 4.020 4.120 0.003 0.000 0.248 1093 V C 2.635 178.975 176.094 0.410 0.000 1.051 1093 V CA 1.430 64.008 62.300 0.464 0.000 1.048 1093 V CB -0.450 31.496 31.823 0.205 0.000 0.666 1093 V HN 0.351 nan 8.190 nan 0.000 0.456 1094 L N -0.077 121.357 121.223 0.351 0.000 2.083 1094 L HA -0.130 4.211 4.340 0.003 0.000 0.209 1094 L C 2.157 179.102 176.870 0.125 0.000 1.083 1094 L CA 1.818 56.816 54.840 0.264 0.000 0.752 1094 L CB -0.690 41.465 42.059 0.160 0.000 0.899 1094 L HN 0.210 nan 8.230 nan 0.000 0.433 1095 L N -2.173 119.025 121.223 -0.043 0.000 2.046 1095 L HA -0.243 4.099 4.340 0.003 0.000 0.208 1095 L C 2.423 179.451 176.870 0.263 0.000 1.077 1095 L CA 1.739 56.598 54.840 0.032 0.000 0.747 1095 L CB -0.770 41.197 42.059 -0.153 0.000 0.896 1095 L HN 0.484 nan 8.230 nan 0.000 0.432 1096 W N 1.437 122.809 121.300 0.120 0.000 2.338 1096 W HA -0.208 4.454 4.660 0.004 0.000 0.304 1096 W C 2.435 179.045 176.519 0.152 0.000 1.212 1096 W CA 1.729 59.181 57.345 0.177 0.000 1.264 1096 W CB 0.027 29.623 29.460 0.226 0.000 1.142 1096 W HN 0.102 nan 8.180 nan 0.000 0.512 1097 E N 0.008 120.469 120.200 0.435 0.000 2.077 1097 E HA -0.260 4.092 4.350 0.003 0.000 0.193 1097 E C 2.105 178.727 176.600 0.036 0.000 0.989 1097 E CA 1.811 58.380 56.400 0.282 0.000 0.800 1097 E CB -0.502 29.416 29.700 0.362 0.000 0.746 1097 E HN 0.387 nan 8.360 nan 0.000 0.452 1098 I N 0.070 120.661 120.570 0.035 0.000 2.202 1098 I HA -0.225 3.947 4.170 0.003 0.000 0.242 1098 I C 1.431 177.329 176.117 -0.364 0.000 1.091 1098 I CA 1.070 62.286 61.300 -0.140 0.000 1.368 1098 I CB -0.057 37.862 38.000 -0.136 0.000 1.058 1098 I HN 0.024 nan 8.210 nan 0.000 0.410 1099 F N 0.330 120.190 119.950 -0.150 0.000 2.693 1099 F HA 0.020 4.549 4.527 0.003 0.000 0.303 1099 F C 1.976 177.627 175.800 -0.249 0.000 1.143 1099 F CA 0.171 58.060 58.000 -0.185 0.000 1.389 1099 F CB -0.269 38.645 39.000 -0.142 0.000 1.060 1099 F HN 0.059 nan 8.300 nan 0.000 0.535 1100 S N -1.327 114.206 115.700 -0.278 0.000 2.603 1100 S HA 0.220 4.692 4.470 0.003 0.000 0.232 1100 S C 0.553 175.067 174.600 -0.144 0.000 1.016 1100 S CA -0.204 57.789 58.200 -0.344 0.000 0.976 1100 S CB -0.304 62.315 63.200 -0.968 0.000 0.921 1100 S HN 0.232 nan 8.310 nan 0.000 0.516 1101 L N 1.338 122.407 121.223 -0.257 0.000 3.632 1101 L HA -0.200 4.141 4.340 0.003 0.000 0.510 1101 L C 1.085 177.848 176.870 -0.177 0.000 1.299 1101 L CA 0.301 54.942 54.840 -0.332 0.000 0.829 1101 L CB -1.983 39.731 42.059 -0.575 0.000 1.559 1101 L HN 0.785 nan 8.230 nan 0.000 0.857 1102 G N -1.205 107.537 108.800 -0.096 0.000 2.147 1102 G HA2 -0.091 3.871 3.960 0.003 0.000 0.244 1102 G HA3 -0.091 3.871 3.960 0.003 0.000 0.244 1102 G C 0.502 175.443 174.900 0.069 0.000 1.005 1102 G CA 0.344 45.446 45.100 0.003 0.000 0.713 1102 G HN 1.365 nan 8.290 nan 0.000 0.515 1103 A N -0.329 122.531 122.820 0.067 0.000 2.327 1103 A HA 0.760 5.081 4.320 0.003 0.000 0.255 1103 A C 0.986 178.786 177.584 0.360 0.000 1.099 1103 A CA 0.911 53.053 52.037 0.175 0.000 0.801 1103 A CB 0.695 19.774 19.000 0.131 0.000 1.062 1103 A HN 1.553 nan 8.150 nan 0.000 0.496 1104 S N 0.998 116.883 115.700 0.307 0.000 2.465 1104 S HA 0.481 4.953 4.470 0.003 0.000 0.279 1104 S C -2.483 172.174 174.600 0.094 0.000 1.201 1104 S CA -1.461 56.875 58.200 0.227 0.000 1.053 1104 S CB -0.028 63.258 63.200 0.143 0.000 0.953 1104 S HN 0.443 nan 8.310 nan 0.000 0.488 1105 P HA 0.022 nan 4.420 nan 0.000 0.266 1105 P C -0.899 176.085 177.300 -0.526 0.000 1.186 1105 P CA 0.447 63.101 63.100 -0.742 0.000 0.767 1105 P CB -0.133 31.073 31.700 -0.824 0.000 0.820 1106 Y N -0.107 119.786 120.300 -0.677 0.000 2.983 1106 Y HA -0.178 4.374 4.550 0.003 0.000 0.185 1106 Y C -1.655 174.109 175.900 -0.226 0.000 1.476 1106 Y CA -0.611 57.259 58.100 -0.383 0.000 0.866 1106 Y CB -2.407 35.873 38.460 -0.300 0.000 1.331 1106 Y HN 0.436 nan 8.280 nan 0.000 0.403 1107 P HA 0.055 nan 4.420 nan 0.000 0.255 1107 P C 1.109 178.423 177.300 0.023 0.000 1.161 1107 P CA 2.189 65.301 63.100 0.020 0.000 0.768 1107 P CB 0.363 32.110 31.700 0.080 0.000 0.746 1108 G N 1.907 110.715 108.800 0.014 0.000 2.196 1108 G HA2 -0.265 3.696 3.960 0.003 0.000 0.268 1108 G HA3 -0.265 3.696 3.960 0.003 0.000 0.268 1108 G C 0.267 175.164 174.900 -0.005 0.000 0.975 1108 G CA 0.021 45.126 45.100 0.007 0.000 0.648 1108 G HN 0.525 nan 8.290 nan 0.000 0.538 1109 V N 0.939 120.846 119.914 -0.011 0.000 2.530 1109 V HA 0.301 4.423 4.120 0.003 0.000 0.282 1109 V C 0.919 176.953 176.094 -0.100 0.000 1.048 1109 V CA -0.253 62.032 62.300 -0.025 0.000 0.997 1109 V CB 1.385 33.221 31.823 0.021 0.000 0.987 1109 V HN 0.348 nan 8.190 nan 0.000 0.477 1110 K N 4.967 125.322 120.400 -0.076 0.000 2.379 1110 K HA 0.312 4.633 4.320 0.003 0.000 0.284 1110 K C -0.385 176.100 176.600 -0.192 0.000 1.044 1110 K CA -0.321 55.905 56.287 -0.102 0.000 0.974 1110 K CB 0.528 33.000 32.500 -0.048 0.000 0.962 1110 K HN 0.417 nan 8.250 nan 0.000 0.474 1111 I N 5.392 125.785 120.570 -0.295 0.000 2.206 1111 I HA 0.037 4.209 4.170 0.003 0.000 0.292 1111 I C 0.051 176.046 176.117 -0.205 0.000 1.156 1111 I CA -0.289 60.715 61.300 -0.493 0.000 1.356 1111 I CB -1.414 36.230 38.000 -0.594 0.000 1.494 1111 I HN 0.685 nan 8.210 nan 0.000 0.601 1112 D N 3.094 123.460 120.400 -0.056 0.000 2.712 1112 D HA 0.255 4.896 4.640 0.003 0.000 0.252 1112 D C 0.822 177.156 176.300 0.057 0.000 1.123 1112 D CA -0.505 53.492 54.000 -0.004 0.000 1.109 1112 D CB 0.728 41.525 40.800 -0.006 0.000 1.313 1112 D HN -0.074 nan 8.370 nan 0.000 0.629 1113 E N -0.353 119.863 120.200 0.027 0.000 2.118 1113 E HA -0.188 4.164 4.350 0.003 0.000 0.195 1113 E C 1.547 178.179 176.600 0.052 0.000 0.992 1113 E CA 1.197 57.616 56.400 0.032 0.000 0.804 1113 E CB -0.167 29.546 29.700 0.022 0.000 0.741 1113 E HN 0.585 nan 8.360 nan 0.000 0.458 1114 E N 0.426 120.655 120.200 0.049 0.000 2.077 1114 E HA -0.163 4.189 4.350 0.003 0.000 0.193 1114 E C 1.838 178.460 176.600 0.037 0.000 0.989 1114 E CA 0.792 57.215 56.400 0.037 0.000 0.800 1114 E CB -0.463 29.257 29.700 0.033 0.000 0.746 1114 E HN 0.283 nan 8.360 nan 0.000 0.452 1115 F N 0.126 120.026 119.950 -0.083 0.000 2.075 1115 F HA -0.241 4.287 4.527 0.003 0.000 0.297 1115 F C 2.240 177.968 175.800 -0.119 0.000 1.113 1115 F CA 1.847 59.766 58.000 -0.136 0.000 1.218 1115 F CB -0.703 38.174 39.000 -0.205 0.000 0.984 1115 F HN 0.111 nan 8.300 nan 0.000 0.472 1116 C N 1.165 120.419 119.300 -0.076 0.000 2.398 1116 C HA -0.188 4.274 4.460 0.003 0.000 0.276 1116 C C 2.878 177.871 174.990 0.006 0.000 1.222 1116 C CA 1.505 60.445 59.018 -0.130 0.000 1.746 1116 C CB -1.478 26.210 27.740 -0.086 0.000 2.039 1116 C HN 0.548 nan 8.230 nan 0.000 0.470 1117 R N 0.684 121.210 120.500 0.044 0.000 2.073 1117 R HA -0.119 4.223 4.340 0.003 0.000 0.234 1117 R C 2.476 178.726 176.300 -0.083 0.000 1.134 1117 R CA 1.474 57.589 56.100 0.024 0.000 0.952 1117 R CB -0.248 30.060 30.300 0.014 0.000 0.850 1117 R HN 0.534 nan 8.270 nan 0.000 0.433 1118 R N 0.132 120.549 120.500 -0.140 0.000 2.120 1118 R HA -0.137 4.205 4.340 0.003 0.000 0.234 1118 R C 2.323 178.494 176.300 -0.214 0.000 1.123 1118 R CA 1.104 57.108 56.100 -0.159 0.000 0.975 1118 R CB -0.383 29.828 30.300 -0.150 0.000 0.866 1118 R HN 0.199 nan 8.270 nan 0.000 0.446 1119 L N 1.563 122.566 121.223 -0.366 0.000 2.056 1119 L HA -0.147 4.195 4.340 0.003 0.000 0.207 1119 L C 2.218 179.001 176.870 -0.146 0.000 1.078 1119 L CA 1.814 56.453 54.840 -0.336 0.000 0.749 1119 L CB -0.309 41.400 42.059 -0.584 0.000 0.901 1119 L HN -0.042 nan 8.230 nan 0.000 0.433 1120 K N -0.562 119.762 120.400 -0.126 0.000 2.147 1120 K HA -0.169 4.153 4.320 0.003 0.000 0.205 1120 K C 1.809 178.341 176.600 -0.112 0.000 1.049 1120 K CA 1.547 57.757 56.287 -0.128 0.000 0.936 1120 K CB -0.023 32.329 32.500 -0.246 0.000 0.722 1120 K HN 0.486 nan 8.250 nan 0.000 0.446 1121 E N -1.460 118.678 120.200 -0.103 0.000 2.358 1121 E HA -0.031 4.321 4.350 0.003 0.000 0.195 1121 E C 0.922 177.490 176.600 -0.053 0.000 1.010 1121 E CA 0.730 57.082 56.400 -0.079 0.000 0.856 1121 E CB 0.394 30.050 29.700 -0.073 0.000 0.795 1121 E HN 0.602 nan 8.360 nan 0.000 0.504 1122 G N 0.968 109.742 108.800 -0.043 0.000 2.318 1122 G HA2 -0.172 3.790 3.960 0.003 0.000 0.172 1122 G HA3 -0.172 3.790 3.960 0.003 0.000 0.172 1122 G C 0.372 175.266 174.900 -0.010 0.000 1.002 1122 G CA -0.163 44.928 45.100 -0.016 0.000 0.697 1122 G HN 0.144 nan 8.290 nan 0.000 0.483 1123 T N 3.169 117.699 114.554 -0.039 0.000 2.916 1123 T HA 0.550 4.902 4.350 0.003 0.000 0.303 1123 T C 0.324 175.008 174.700 -0.027 0.000 1.025 1123 T CA 0.297 62.377 62.100 -0.033 0.000 1.142 1123 T CB 0.925 69.754 68.868 -0.066 0.000 0.947 1123 T HN 0.319 nan 8.240 nan 0.000 0.544 1124 R N 2.167 122.664 120.500 -0.004 0.000 2.808 1124 R HA 0.439 4.780 4.340 0.003 0.000 0.272 1124 R C -0.154 176.114 176.300 -0.053 0.000 0.995 1124 R CA -0.969 55.084 56.100 -0.078 0.000 0.917 1124 R CB 1.422 31.729 30.300 0.011 0.000 1.217 1124 R HN 0.587 nan 8.270 nan 0.000 0.471 1125 M N 1.668 121.101 119.600 -0.279 0.000 2.250 1125 M HA 0.188 4.669 4.480 0.003 0.000 0.325 1125 M C 0.856 177.259 176.300 0.171 0.000 1.084 1125 M CA 0.639 55.800 55.300 -0.231 0.000 1.161 1125 M CB 0.396 32.540 32.600 -0.759 0.000 1.481 1125 M HN 0.138 nan 8.290 nan 0.000 0.449 1126 R N 0.717 121.311 120.500 0.157 0.000 2.583 1126 R HA 0.508 4.850 4.340 0.003 0.000 0.268 1126 R C -0.139 176.216 176.300 0.092 0.000 1.101 1126 R CA -0.632 55.550 56.100 0.137 0.000 1.180 1126 R CB 0.503 30.832 30.300 0.047 0.000 1.128 1126 R HN 0.796 nan 8.270 nan 0.000 0.568 1127 A N 2.713 125.218 122.820 -0.526 0.000 2.540 1127 A HA 0.196 4.518 4.320 0.003 0.000 0.239 1127 A C -1.982 175.467 177.584 -0.225 0.000 1.061 1127 A CA -0.887 50.715 52.037 -0.726 0.000 0.758 1127 A CB -0.431 17.944 19.000 -1.041 0.000 0.991 1127 A HN 0.383 nan 8.150 nan 0.000 0.502 1128 P HA 0.223 nan 4.420 nan 0.000 0.274 1128 P C -0.083 176.995 177.300 -0.369 0.000 1.246 1128 P CA -0.466 62.371 63.100 -0.438 0.000 0.795 1128 P CB 0.543 31.756 31.700 -0.811 0.000 1.006 1129 D N -0.338 119.773 120.400 -0.481 0.000 2.221 1129 D HA -0.153 4.489 4.640 0.003 0.000 0.204 1129 D C 0.801 176.633 176.300 -0.780 0.000 0.982 1129 D CA 1.882 55.472 54.000 -0.683 0.000 0.857 1129 D CB -0.366 39.836 40.800 -0.996 0.000 0.934 1129 D HN 0.524 nan 8.370 nan 0.000 0.475 1130 Y N -0.543 119.640 120.300 -0.195 0.000 2.584 1130 Y HA 0.225 4.776 4.550 0.003 0.000 0.254 1130 Y C 1.168 177.111 175.900 0.071 0.000 1.177 1130 Y CA -0.419 57.597 58.100 -0.140 0.000 1.216 1130 Y CB 0.101 38.268 38.460 -0.489 0.000 1.172 1130 Y HN -0.270 nan 8.280 nan 0.000 0.529 1131 T N 1.194 115.799 114.554 0.085 0.000 2.813 1131 T HA 0.269 4.621 4.350 0.003 0.000 0.297 1131 T C 0.629 175.300 174.700 -0.047 0.000 1.036 1131 T CA -0.049 62.036 62.100 -0.024 0.000 1.044 1131 T CB 0.559 69.334 68.868 -0.154 0.000 0.993 1131 T HN 0.388 nan 8.240 nan 0.000 0.535 1132 T N 1.513 115.977 114.554 -0.151 0.000 2.952 1132 T HA 0.496 4.848 4.350 0.003 0.000 0.286 1132 T C -2.028 172.636 174.700 -0.060 0.000 1.024 1132 T CA -1.751 60.311 62.100 -0.064 0.000 1.029 1132 T CB 1.165 69.995 68.868 -0.063 0.000 1.094 1132 T HN 0.293 nan 8.240 nan 0.000 0.515 1133 P HA -0.024 nan 4.420 nan 0.000 0.217 1133 P C 1.123 178.438 177.300 0.026 0.000 1.150 1133 P CA 0.951 64.068 63.100 0.029 0.000 0.832 1133 P CB 0.078 31.795 31.700 0.030 0.000 0.787 1134 E N -1.346 118.849 120.200 -0.008 0.000 2.106 1134 E HA -0.115 4.237 4.350 0.003 0.000 0.192 1134 E C 1.974 178.552 176.600 -0.037 0.000 0.984 1134 E CA 1.133 57.535 56.400 0.002 0.000 0.806 1134 E CB -0.796 28.902 29.700 -0.004 0.000 0.750 1134 E HN 0.125 nan 8.360 nan 0.000 0.458 1135 M N -0.591 118.920 119.600 -0.149 0.000 2.175 1135 M HA -0.116 4.365 4.480 0.003 0.000 0.264 1135 M C 2.037 178.223 176.300 -0.190 0.000 1.063 1135 M CA 1.271 56.407 55.300 -0.273 0.000 1.119 1135 M CB -0.667 31.509 32.600 -0.707 0.000 1.377 1135 M HN 0.207 nan 8.290 nan 0.000 0.415 1136 Y N 1.205 121.365 120.300 -0.233 0.000 2.242 1136 Y HA -0.249 4.303 4.550 0.003 0.000 0.291 1136 Y C 2.532 178.338 175.900 -0.156 0.000 1.137 1136 Y CA 1.985 59.983 58.100 -0.171 0.000 1.181 1136 Y CB -0.529 37.876 38.460 -0.092 0.000 0.989 1136 Y HN 0.262 nan 8.280 nan 0.000 0.527 1137 Q N -0.182 119.498 119.800 -0.201 0.000 2.124 1137 Q HA -0.133 4.208 4.340 0.003 0.000 0.202 1137 Q C 2.084 177.918 176.000 -0.277 0.000 0.977 1137 Q CA 2.545 58.194 55.803 -0.256 0.000 0.850 1137 Q CB -0.707 27.969 28.738 -0.103 0.000 0.901 1137 Q HN 0.429 nan 8.270 nan 0.000 0.429 1138 T N 0.333 114.770 114.554 -0.196 0.000 2.788 1138 T HA -0.114 4.238 4.350 0.003 0.000 0.268 1138 T C 1.685 176.168 174.700 -0.362 0.000 1.044 1138 T CA 1.532 63.528 62.100 -0.173 0.000 1.139 1138 T CB -0.171 68.696 68.868 -0.001 0.000 0.867 1138 T HN 0.309 nan 8.240 nan 0.000 0.454 1139 M N 0.431 119.708 119.600 -0.538 0.000 2.086 1139 M HA -0.007 4.475 4.480 0.003 0.000 0.261 1139 M C 2.165 177.685 176.300 -1.300 0.000 1.067 1139 M CA 1.569 56.241 55.300 -1.047 0.000 1.116 1139 M CB -0.549 31.441 32.600 -1.017 0.000 1.348 1139 M HN 0.196 nan 8.290 nan 0.000 0.407 1140 L N -0.233 120.501 121.223 -0.815 0.000 2.083 1140 L HA -0.241 4.101 4.340 0.003 0.000 0.209 1140 L C 1.959 178.663 176.870 -0.276 0.000 1.083 1140 L CA 0.916 55.496 54.840 -0.433 0.000 0.752 1140 L CB -0.904 40.926 42.059 -0.382 0.000 0.899 1140 L HN 0.306 nan 8.230 nan 0.000 0.433 1141 D N -0.280 119.954 120.400 -0.276 0.000 2.117 1141 D HA -0.158 4.483 4.640 0.003 0.000 0.197 1141 D C 2.240 178.479 176.300 -0.103 0.000 0.987 1141 D CA 1.337 55.259 54.000 -0.130 0.000 0.829 1141 D CB -0.311 40.407 40.800 -0.137 0.000 0.961 1141 D HN 0.378 nan 8.370 nan 0.000 0.460 1142 C N 0.262 119.406 119.300 -0.260 0.000 2.432 1142 C HA -0.102 4.360 4.460 0.003 0.000 0.280 1142 C C 1.608 176.528 174.990 -0.117 0.000 1.353 1142 C CA -0.200 58.699 59.018 -0.199 0.000 1.766 1142 C CB -0.949 26.614 27.740 -0.294 0.000 1.924 1142 C HN 0.426 nan 8.230 nan 0.000 0.509 1143 W N 0.597 121.708 121.300 -0.315 0.000 3.269 1143 W HA 0.267 4.929 4.660 0.003 0.000 0.413 1143 W C 0.970 177.471 176.519 -0.029 0.000 1.057 1143 W CA -0.678 56.280 57.345 -0.644 0.000 1.953 1143 W CB -1.625 27.277 29.460 -0.931 0.000 1.053 1143 W HN 0.435 nan 8.180 nan 0.000 0.753 1144 H N 0.158 119.355 119.070 0.211 0.000 2.928 1144 H HA 0.072 4.630 4.556 0.003 0.000 0.338 1144 H C 1.534 177.053 175.328 0.318 0.000 1.047 1144 H CA 1.470 57.636 56.048 0.198 0.000 1.435 1144 H CB 1.171 30.994 29.762 0.101 0.000 1.428 1144 H HN 0.230 nan 8.280 nan 0.000 0.590 1145 G N 3.950 112.934 108.800 0.307 0.000 2.450 1145 G HA2 -0.219 3.743 3.960 0.003 0.000 0.220 1145 G HA3 -0.219 3.743 3.960 0.003 0.000 0.220 1145 G C 0.556 175.652 174.900 0.327 0.000 1.130 1145 G CA 0.564 45.844 45.100 0.299 0.000 0.760 1145 G HN 0.603 nan 8.290 nan 0.000 0.557 1146 E N 0.840 121.359 120.200 0.531 0.000 2.089 1146 E HA 0.355 4.707 4.350 0.003 0.000 0.284 1146 E C -1.472 175.189 176.600 0.102 0.000 1.023 1146 E CA -2.709 53.818 56.400 0.212 0.000 0.819 1146 E CB 1.615 31.375 29.700 0.100 0.000 1.076 1146 E HN -0.046 nan 8.360 nan 0.000 0.396 1147 P HA -0.243 nan 4.420 nan 0.000 0.216 1147 P C 0.918 178.222 177.300 0.007 0.000 1.157 1147 P CA 2.003 65.146 63.100 0.072 0.000 0.880 1147 P CB 0.117 31.848 31.700 0.053 0.000 0.791 1148 S N -1.991 113.691 115.700 -0.031 0.000 2.515 1148 S HA -0.090 4.382 4.470 0.003 0.000 0.231 1148 S C 1.627 176.153 174.600 -0.124 0.000 0.987 1148 S CA 0.665 58.829 58.200 -0.060 0.000 0.936 1148 S CB -0.763 62.408 63.200 -0.048 0.000 0.766 1148 S HN 0.101 nan 8.310 nan 0.000 0.528 1149 Q N 0.649 120.312 119.800 -0.229 0.000 2.356 1149 Q HA 0.299 4.641 4.340 0.003 0.000 0.205 1149 Q C 0.265 176.098 176.000 -0.277 0.000 0.901 1149 Q CA 0.149 55.710 55.803 -0.403 0.000 0.938 1149 Q CB 0.175 28.287 28.738 -1.044 0.000 1.081 1149 Q HN 0.623 nan 8.270 nan 0.000 0.517 1150 R N 1.901 122.327 120.500 -0.122 0.000 2.582 1150 R HA 0.226 4.568 4.340 0.003 0.000 0.271 1150 R C -2.026 174.223 176.300 -0.085 0.000 1.078 1150 R CA -1.378 54.700 56.100 -0.037 0.000 1.127 1150 R CB -0.123 30.201 30.300 0.039 0.000 1.038 1150 R HN -0.003 nan 8.270 nan 0.000 0.500 1151 P HA -0.000 nan 4.420 nan 0.000 0.272 1151 P C -0.470 176.724 177.300 -0.176 0.000 1.240 1151 P CA -0.266 62.764 63.100 -0.118 0.000 0.791 1151 P CB 0.641 32.277 31.700 -0.107 0.000 0.978 1152 T N -2.236 112.229 114.554 -0.147 0.000 2.902 1152 T HA 0.288 4.640 4.350 0.003 0.000 0.280 1152 T C 1.050 175.632 174.700 -0.197 0.000 0.992 1152 T CA -0.370 61.624 62.100 -0.176 0.000 1.015 1152 T CB 0.144 68.975 68.868 -0.062 0.000 1.044 1152 T HN 0.075 nan 8.240 nan 0.000 0.520 1153 F N 0.646 120.560 119.950 -0.060 0.000 2.216 1153 F HA 0.005 4.534 4.527 0.003 0.000 0.300 1153 F C 2.990 178.751 175.800 -0.065 0.000 1.085 1153 F CA 1.095 59.024 58.000 -0.119 0.000 1.326 1153 F CB -0.945 37.966 39.000 -0.147 0.000 1.027 1153 F HN 0.558 nan 8.300 nan 0.000 0.497 1154 S N -0.420 115.358 115.700 0.131 0.000 2.368 1154 S HA -0.187 4.285 4.470 0.003 0.000 0.225 1154 S C 1.927 176.580 174.600 0.090 0.000 1.030 1154 S CA 1.329 59.589 58.200 0.099 0.000 0.999 1154 S CB -0.309 62.934 63.200 0.071 0.000 0.844 1154 S HN 0.448 nan 8.310 nan 0.000 0.459 1155 E N 0.808 121.040 120.200 0.053 0.000 2.106 1155 E HA -0.058 4.294 4.350 0.003 0.000 0.192 1155 E C 1.993 178.649 176.600 0.093 0.000 0.984 1155 E CA 0.777 57.205 56.400 0.046 0.000 0.806 1155 E CB -0.221 29.474 29.700 -0.009 0.000 0.750 1155 E HN 0.404 nan 8.360 nan 0.000 0.458 1156 L N 0.370 121.644 121.223 0.085 0.000 2.093 1156 L HA -0.167 4.175 4.340 0.003 0.000 0.208 1156 L C 2.421 179.431 176.870 0.232 0.000 1.085 1156 L CA 0.602 55.534 54.840 0.154 0.000 0.755 1156 L CB -0.291 41.809 42.059 0.069 0.000 0.904 1156 L HN 0.055 nan 8.230 nan 0.000 0.435 1157 V N 0.001 120.043 119.914 0.214 0.000 2.295 1157 V HA -0.317 3.805 4.120 0.003 0.000 0.246 1157 V C 2.484 178.774 176.094 0.328 0.000 1.049 1157 V CA 2.130 64.615 62.300 0.310 0.000 1.024 1157 V CB -0.417 31.536 31.823 0.216 0.000 0.648 1157 V HN 0.519 nan 8.190 nan 0.000 0.447 1158 E N -0.501 119.829 120.200 0.216 0.000 2.077 1158 E HA -0.303 4.049 4.350 0.003 0.000 0.193 1158 E C 2.231 178.912 176.600 0.135 0.000 0.989 1158 E CA 1.703 58.200 56.400 0.162 0.000 0.800 1158 E CB -0.182 29.592 29.700 0.123 0.000 0.746 1158 E HN 0.768 nan 8.360 nan 0.000 0.452 1159 H N 0.352 119.453 119.070 0.053 0.000 2.326 1159 H HA -0.040 4.518 4.556 0.003 0.000 0.301 1159 H C 2.027 177.352 175.328 -0.005 0.000 1.081 1159 H CA 1.862 57.923 56.048 0.020 0.000 1.334 1159 H CB -0.240 29.539 29.762 0.028 0.000 1.385 1159 H HN 0.151 nan 8.280 nan 0.000 0.504 1160 L N -0.739 120.480 121.223 -0.007 0.000 2.083 1160 L HA -0.071 4.271 4.340 0.003 0.000 0.209 1160 L C 2.770 179.395 176.870 -0.407 0.000 1.083 1160 L CA 1.062 55.840 54.840 -0.103 0.000 0.752 1160 L CB -0.724 41.461 42.059 0.210 0.000 0.899 1160 L HN 0.470 nan 8.230 nan 0.000 0.433 1161 G N -0.110 108.354 108.800 -0.560 0.000 2.418 1161 G HA2 -0.258 3.704 3.960 0.003 0.000 0.217 1161 G HA3 -0.258 3.704 3.960 0.003 0.000 0.217 1161 G C 1.379 176.016 174.900 -0.438 0.000 1.158 1161 G CA 0.634 45.168 45.100 -0.943 0.000 0.771 1161 G HN 0.313 nan 8.290 nan 0.000 0.545 1162 N N 0.534 119.082 118.700 -0.254 0.000 2.166 1162 N HA -0.024 4.718 4.740 0.003 0.000 0.186 1162 N C 2.251 177.646 175.510 -0.193 0.000 1.019 1162 N CA 0.633 53.583 53.050 -0.168 0.000 0.856 1162 N CB -0.349 38.082 38.487 -0.094 0.000 0.993 1162 N HN 0.304 nan 8.380 nan 0.000 0.426 1163 L N 0.017 121.076 121.223 -0.273 0.000 2.141 1163 L HA -0.078 4.264 4.340 0.003 0.000 0.209 1163 L C 2.166 178.949 176.870 -0.146 0.000 1.094 1163 L CA 0.422 55.131 54.840 -0.218 0.000 0.763 1163 L CB -0.338 41.556 42.059 -0.275 0.000 0.908 1163 L HN 0.129 nan 8.230 nan 0.000 0.437 1164 L N -0.003 121.099 121.223 -0.201 0.000 2.056 1164 L HA -0.233 4.108 4.340 0.003 0.000 0.207 1164 L C 2.571 179.383 176.870 -0.096 0.000 1.078 1164 L CA 1.747 56.497 54.840 -0.150 0.000 0.749 1164 L CB -0.599 41.304 42.059 -0.260 0.000 0.901 1164 L HN 0.261 nan 8.230 nan 0.000 0.433 1165 Q N -0.873 118.854 119.800 -0.121 0.000 2.079 1165 Q HA -0.187 4.155 4.340 0.003 0.000 0.200 1165 Q C 2.111 178.099 176.000 -0.021 0.000 0.974 1165 Q CA 1.712 57.479 55.803 -0.061 0.000 0.840 1165 Q CB -0.196 28.500 28.738 -0.070 0.000 0.898 1165 Q HN 0.635 nan 8.270 nan 0.000 0.430 1166 A N 1.181 123.981 122.820 -0.034 0.000 1.969 1166 A HA -0.206 4.116 4.320 0.003 0.000 0.218 1166 A C 1.908 179.509 177.584 0.028 0.000 1.169 1166 A CA 1.450 53.483 52.037 -0.007 0.000 0.635 1166 A CB -0.884 18.102 19.000 -0.023 0.000 0.810 1166 A HN 0.601 nan 8.150 nan 0.000 0.445 1167 N N 0.506 119.230 118.700 0.039 0.000 2.166 1167 N HA -0.142 4.599 4.740 0.003 0.000 0.186 1167 N C 1.906 177.511 175.510 0.159 0.000 1.019 1167 N CA 1.375 54.497 53.050 0.121 0.000 0.856 1167 N CB -0.201 38.345 38.487 0.097 0.000 0.993 1167 N HN 0.364 nan 8.380 nan 0.000 0.426 1168 A N 0.847 123.727 122.820 0.100 0.000 1.933 1168 A HA -0.187 4.134 4.320 0.003 0.000 0.218 1168 A C 2.093 179.736 177.584 0.099 0.000 1.175 1168 A CA 1.468 53.571 52.037 0.112 0.000 0.628 1168 A CB -0.748 18.307 19.000 0.093 0.000 0.814 1168 A HN 0.448 nan 8.150 nan 0.000 0.444 1169 Q N -0.532 119.317 119.800 0.082 0.000 2.364 1169 Q HA -0.142 4.200 4.340 0.003 0.000 0.209 1169 Q C 1.831 177.815 176.000 -0.027 0.000 0.977 1169 Q CA 1.511 57.357 55.803 0.073 0.000 0.885 1169 Q CB -0.235 28.533 28.738 0.051 0.000 0.941 1169 Q HN 0.621 nan 8.270 nan 0.000 0.464 1170 Q N -0.301 119.462 119.800 -0.062 0.000 2.354 1170 Q HA 0.026 4.367 4.340 0.003 0.000 0.203 1170 Q C -0.136 175.636 176.000 -0.381 0.000 0.933 1170 Q CA 0.547 56.221 55.803 -0.215 0.000 0.901 1170 Q CB 0.332 28.930 28.738 -0.234 0.000 1.007 1170 Q HN 0.303 nan 8.270 nan 0.000 0.495 1171 D N 0.712 120.950 120.400 -0.270 0.000 2.499 1171 D HA 0.139 4.781 4.640 0.003 0.000 0.225 1171 D C 0.112 176.191 176.300 -0.369 0.000 1.124 1171 D CA -0.103 53.745 54.000 -0.253 0.000 0.938 1171 D CB 0.183 40.987 40.800 0.006 0.000 1.014 1171 D HN -0.007 nan 8.370 nan 0.000 0.517 1172 R N 1.193 121.424 120.500 -0.448 0.000 2.509 1172 R HA 0.053 4.395 4.340 0.003 0.000 0.300 1172 R C 1.276 177.376 176.300 -0.334 0.000 0.985 1172 R CA -0.262 55.401 56.100 -0.729 0.000 1.092 1172 R CB 0.238 30.204 30.300 -0.557 0.000 1.237 1172 R HN 0.378 nan 8.270 nan 0.000 0.546 1173 H N 0.772 119.666 119.070 -0.294 0.000 2.353 1173 H HA -0.140 4.416 4.556 0.000 0.000 0.298 1173 H C 1.147 176.290 175.328 -0.308 0.000 1.103 1173 H CA 1.799 57.668 56.048 -0.298 0.000 1.293 1173 H CB 0.210 29.751 29.762 -0.369 0.000 1.372 1173 H HN 0.219 nan 8.280 nan 0.000 0.501 1174 H N -0.526 118.565 119.070 0.035 0.000 2.517 1174 H HA 0.124 4.681 4.556 0.000 0.000 0.282 1174 H C 0.176 175.589 175.328 0.142 0.000 1.023 1174 H CA 0.033 56.118 56.048 0.062 0.000 1.169 1174 H CB -0.169 29.673 29.762 0.132 0.000 1.454 1174 H HN 0.576 nan 8.280 nan 0.000 0.556 1175 H N 0.000 119.087 119.070 0.028 0.000 2.539 1175 H HA 0.000 4.557 4.556 0.002 0.000 0.296 1175 H CA 0.000 56.055 56.048 0.011 0.000 1.023 1175 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 1175 H HN 0.000 nan 8.280 nan 0.000 0.496