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 3b8q_1_A DATA FIRST_RESID 818 DATA SEQUENCE ERLPYDASKW EFPRDRLKLG KPLGRGAFGQ VIEADAFGID KTATCRTVAV DATA SEQUENCE KMLKEGATHS EHRALMSELK ILIHIGHHLN VVNLLGACTK PGGPLMVITE DATA SEQUENCE FCKFGNLSTY LRSKRNEFVP YKXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXVAPEDLYK DFLTLEHLIC YSFQVAKGME DATA SEQUENCE FLASRKCIHR DLAARNILLS EKNVVKICDF XXXXXXXXXX XXXXXXXXXL DATA SEQUENCE PLKWMAPETI FDRVYTIQSD VWSFGVLLWE IFSLGASPYP GVKIDEEFCR DATA SEQUENCE RLKEGTRMRA PDYTTPEMYQ TMLDCWHGEP SQRPTFSELV EHLGNLLQAN DATA SEQUENCE AQQDRHHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 818 E HA 0.000 nan 4.350 nan 0.000 0.291 818 E C 0.000 176.586 176.600 -0.024 0.000 1.382 818 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 818 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 819 R N 1.107 121.590 120.500 -0.028 0.000 2.241 819 R HA 0.085 4.423 4.340 -0.003 0.000 0.224 819 R C 0.630 176.932 176.300 0.004 0.000 1.101 819 R CA 0.545 56.639 56.100 -0.009 0.000 0.995 819 R CB -0.327 29.964 30.300 -0.016 0.000 0.870 819 R HN 0.140 nan 8.270 nan 0.000 0.463 820 L N 3.061 124.278 121.223 -0.010 0.000 2.485 820 L HA 0.097 4.435 4.340 -0.003 0.000 0.275 820 L C -1.720 175.184 176.870 0.057 0.000 1.207 820 L CA -1.597 53.256 54.840 0.021 0.000 0.855 820 L CB -0.081 41.974 42.059 -0.008 0.000 1.114 820 L HN -0.043 nan 8.230 nan 0.000 0.485 821 P HA 0.130 nan 4.420 nan 0.000 0.281 821 P C -1.675 175.742 177.300 0.194 0.000 1.281 821 P CA -0.385 62.786 63.100 0.119 0.000 0.811 821 P CB 1.008 32.766 31.700 0.096 0.000 1.154 822 Y N 0.267 120.607 120.300 0.067 0.000 2.349 822 Y HA 0.256 4.804 4.550 -0.004 0.000 0.324 822 Y C -0.595 175.392 175.900 0.144 0.000 1.005 822 Y CA -1.139 57.016 58.100 0.092 0.000 1.240 822 Y CB 0.578 39.072 38.460 0.056 0.000 1.117 822 Y HN 0.197 nan 8.280 nan 0.000 0.463 823 D N 5.270 125.509 120.400 -0.269 0.000 2.551 823 D HA 0.198 4.836 4.640 -0.003 0.000 0.223 823 D C 1.116 177.113 176.300 -0.506 0.000 1.144 823 D CA 0.649 54.501 54.000 -0.248 0.000 1.025 823 D CB 0.612 41.397 40.800 -0.025 0.000 1.085 823 D HN 0.778 nan 8.370 nan 0.000 0.506 824 A N 2.312 124.714 122.820 -0.698 0.000 1.986 824 A HA -0.194 4.124 4.320 -0.003 0.000 0.220 824 A C 2.303 179.799 177.584 -0.146 0.000 1.171 824 A CA 1.502 53.279 52.037 -0.433 0.000 0.640 824 A CB -0.184 18.780 19.000 -0.060 0.000 0.811 824 A HN 0.511 nan 8.150 nan 0.000 0.451 825 S N -0.450 115.169 115.700 -0.136 0.000 2.370 825 S HA -0.189 4.279 4.470 -0.003 0.000 0.226 825 S C 1.964 176.483 174.600 -0.135 0.000 1.033 825 S CA 1.743 59.886 58.200 -0.095 0.000 1.011 825 S CB -0.213 62.934 63.200 -0.088 0.000 0.852 825 S HN 0.762 nan 8.310 nan 0.000 0.457 826 K N -0.763 119.496 120.400 -0.235 0.000 2.243 826 K HA -0.001 4.317 4.320 -0.003 0.000 0.201 826 K C 1.343 177.624 176.600 -0.532 0.000 1.051 826 K CA 0.648 56.675 56.287 -0.432 0.000 0.970 826 K CB 0.002 32.130 32.500 -0.619 0.000 0.755 826 K HN 0.456 nan 8.250 nan 0.000 0.465 827 W N 1.122 122.389 121.300 -0.055 0.000 2.792 827 W HA 0.202 4.860 4.660 -0.003 0.000 0.262 827 W C 0.150 176.774 176.519 0.175 0.000 1.212 827 W CA -0.730 56.653 57.345 0.064 0.000 1.433 827 W CB 0.314 29.859 29.460 0.143 0.000 1.004 827 W HN -0.052 nan 8.180 nan 0.000 0.608 828 E N 1.358 121.787 120.200 0.382 0.000 2.465 828 E HA 0.002 4.350 4.350 -0.003 0.000 0.260 828 E C -1.068 175.745 176.600 0.355 0.000 0.980 828 E CA 0.247 56.873 56.400 0.377 0.000 0.927 828 E CB 0.025 29.892 29.700 0.277 0.000 0.934 828 E HN -0.083 nan 8.360 nan 0.000 0.459 829 F N 5.654 125.701 119.950 0.161 0.000 2.532 829 F HA 0.518 5.044 4.527 -0.002 0.000 0.321 829 F C -2.316 173.542 175.800 0.096 0.000 1.089 829 F CA -2.862 55.208 58.000 0.117 0.000 0.926 829 F CB 1.674 40.747 39.000 0.122 0.000 1.168 829 F HN 0.376 nan 8.300 nan 0.000 0.459 830 P HA 0.272 nan 4.420 nan 0.000 0.271 830 P C 0.259 177.331 177.300 -0.379 0.000 1.233 830 P CA -0.007 62.868 63.100 -0.375 0.000 0.764 830 P CB 0.742 32.218 31.700 -0.374 0.000 0.825 831 R N 2.619 123.040 120.500 -0.132 0.000 2.103 831 R HA -0.176 4.162 4.340 -0.003 0.000 0.242 831 R C 1.244 177.507 176.300 -0.061 0.000 1.142 831 R CA 1.966 58.038 56.100 -0.047 0.000 0.960 831 R CB -0.620 29.679 30.300 -0.001 0.000 0.858 831 R HN 0.619 nan 8.270 nan 0.000 0.439 832 D N 0.044 120.389 120.400 -0.093 0.000 2.371 832 D HA -0.116 4.522 4.640 -0.003 0.000 0.234 832 D C 0.999 177.240 176.300 -0.098 0.000 1.049 832 D CA 0.546 54.499 54.000 -0.078 0.000 0.907 832 D CB 0.005 40.757 40.800 -0.079 0.000 0.891 832 D HN -0.047 nan 8.370 nan 0.000 0.531 833 R N -0.122 120.284 120.500 -0.157 0.000 2.427 833 R HA 0.367 4.705 4.340 -0.003 0.000 0.262 833 R C -0.143 176.296 176.300 0.233 0.000 0.943 833 R CA -0.212 55.833 56.100 -0.093 0.000 1.081 833 R CB 0.395 30.405 30.300 -0.483 0.000 1.166 833 R HN 0.279 nan 8.270 nan 0.000 0.534 834 L N 0.601 121.940 121.223 0.193 0.000 2.386 834 L HA 0.444 4.782 4.340 -0.003 0.000 0.271 834 L C -0.095 176.891 176.870 0.194 0.000 0.993 834 L CA -0.592 54.418 54.840 0.284 0.000 0.819 834 L CB 2.557 44.770 42.059 0.257 0.000 1.294 834 L HN -0.294 nan 8.230 nan 0.000 0.414 835 K N 4.637 125.168 120.400 0.220 0.000 2.414 835 K HA 0.457 4.775 4.320 -0.003 0.000 0.251 835 K C -0.890 175.769 176.600 0.098 0.000 1.037 835 K CA -0.544 55.832 56.287 0.148 0.000 0.980 835 K CB 1.168 33.786 32.500 0.196 0.000 1.280 835 K HN 0.485 nan 8.250 nan 0.000 0.451 836 L N 2.405 123.672 121.223 0.073 0.000 2.513 836 L HA 0.080 4.418 4.340 -0.003 0.000 0.272 836 L C 1.175 178.065 176.870 0.034 0.000 1.187 836 L CA -0.045 54.826 54.840 0.052 0.000 0.895 836 L CB 0.358 42.447 42.059 0.049 0.000 1.147 836 L HN 0.714 nan 8.230 nan 0.000 0.483 837 G N 3.371 112.180 108.800 0.016 0.000 2.945 837 G HA2 0.310 4.269 3.960 -0.003 0.000 0.156 837 G HA3 0.310 4.269 3.960 -0.003 0.000 0.156 837 G C -0.551 174.355 174.900 0.011 0.000 1.375 837 G CA -0.679 44.423 45.100 0.003 0.000 1.039 837 G HN 0.662 nan 8.290 nan 0.000 0.586 838 K N 0.608 121.011 120.400 0.005 0.000 2.295 838 K HA 0.373 4.691 4.320 -0.003 0.000 0.270 838 K C -2.758 173.862 176.600 0.032 0.000 1.011 838 K CA -1.065 55.233 56.287 0.018 0.000 0.953 838 K CB 0.977 33.486 32.500 0.016 0.000 0.956 838 K HN 0.016 nan 8.250 nan 0.000 0.477 839 P HA 0.031 nan 4.420 nan 0.000 0.271 839 P C -0.176 177.160 177.300 0.060 0.000 1.216 839 P CA -0.222 62.906 63.100 0.048 0.000 0.776 839 P CB 0.668 32.390 31.700 0.037 0.000 0.881 840 L N 1.111 122.384 121.223 0.085 0.000 2.362 840 L HA 0.385 4.723 4.340 -0.003 0.000 0.204 840 L C 1.106 178.009 176.870 0.055 0.000 1.060 840 L CA 0.638 55.537 54.840 0.099 0.000 0.827 840 L CB -0.139 42.023 42.059 0.171 0.000 1.027 840 L HN 0.512 nan 8.230 nan 0.000 0.474 841 G N 0.057 108.892 108.800 0.058 0.000 2.768 841 G HA2 0.528 4.486 3.960 -0.003 0.000 0.297 841 G HA3 0.528 4.486 3.960 -0.003 0.000 0.297 841 G C -1.362 173.558 174.900 0.034 0.000 1.430 841 G CA -0.610 44.492 45.100 0.004 0.000 1.030 841 G HN -0.095 nan 8.290 nan 0.000 0.553 842 R N 1.170 121.676 120.500 0.011 0.000 2.337 842 R HA 0.572 4.911 4.340 -0.003 0.000 0.319 842 R C 0.685 176.996 176.300 0.019 0.000 0.954 842 R CA -0.466 55.649 56.100 0.025 0.000 0.840 842 R CB 2.053 32.362 30.300 0.015 0.000 1.164 842 R HN 0.635 nan 8.270 nan 0.000 0.472 843 G N 0.641 109.473 108.800 0.052 0.000 2.574 843 G HA2 0.372 4.330 3.960 -0.003 0.000 0.248 843 G HA3 0.372 4.330 3.960 -0.003 0.000 0.248 843 G C 0.436 175.346 174.900 0.017 0.000 1.422 843 G CA -0.114 45.022 45.100 0.060 0.000 1.051 843 G HN 0.557 nan 8.290 nan 0.000 0.560 844 A N -1.805 121.012 122.820 -0.005 0.000 2.238 844 A HA 0.471 4.789 4.320 -0.003 0.000 0.210 844 A C 1.375 178.687 177.584 -0.454 0.000 1.179 844 A CA 0.463 52.357 52.037 -0.238 0.000 0.827 844 A CB -0.052 18.737 19.000 -0.351 0.000 0.856 844 A HN 0.392 nan 8.150 nan 0.000 0.488 845 F N -1.743 118.214 119.950 0.012 0.000 2.711 845 F HA 0.438 4.962 4.527 -0.003 0.000 0.296 845 F C 1.412 177.220 175.800 0.012 0.000 1.096 845 F CA 0.442 58.447 58.000 0.009 0.000 1.280 845 F CB 0.589 39.590 39.000 0.002 0.000 1.060 845 F HN 0.299 nan 8.300 nan 0.000 0.608 846 G N -0.218 108.692 108.800 0.182 0.000 2.694 846 G HA2 0.565 4.523 3.960 -0.003 0.000 0.246 846 G HA3 0.565 4.523 3.960 -0.003 0.000 0.246 846 G C -1.787 173.169 174.900 0.094 0.000 1.205 846 G CA -0.523 44.647 45.100 0.116 0.000 0.891 846 G HN 0.055 nan 8.290 nan 0.000 0.515 847 Q N -1.336 118.517 119.800 0.088 0.000 2.527 847 Q HA 0.618 4.956 4.340 -0.003 0.000 0.280 847 Q C -1.985 174.075 176.000 0.099 0.000 0.977 847 Q CA -0.917 54.939 55.803 0.088 0.000 0.837 847 Q CB 2.072 30.848 28.738 0.063 0.000 1.454 847 Q HN 0.532 nan 8.270 nan 0.000 0.387 848 V N 2.637 122.627 119.914 0.125 0.000 2.472 848 V HA 0.601 4.720 4.120 -0.003 0.000 0.290 848 V C -0.298 175.867 176.094 0.117 0.000 1.037 848 V CA -0.471 61.911 62.300 0.138 0.000 0.908 848 V CB 1.335 33.291 31.823 0.221 0.000 0.985 848 V HN 0.672 nan 8.190 nan 0.000 0.454 849 I N 2.898 123.529 120.570 0.102 0.000 2.582 849 I HA 0.431 4.599 4.170 -0.003 0.000 0.292 849 I C -0.006 176.159 176.117 0.081 0.000 1.066 849 I CA -0.570 60.780 61.300 0.083 0.000 1.053 849 I CB 2.242 40.278 38.000 0.061 0.000 1.241 849 I HN 0.651 nan 8.210 nan 0.000 0.421 850 E N 4.333 124.570 120.200 0.061 0.000 2.373 850 E HA 0.653 5.001 4.350 -0.003 0.000 0.263 850 E C -0.931 175.635 176.600 -0.056 0.000 1.073 850 E CA -0.254 56.133 56.400 -0.021 0.000 0.894 850 E CB 1.247 30.892 29.700 -0.092 0.000 1.008 850 E HN 0.751 nan 8.360 nan 0.000 0.420 851 A N 3.545 126.297 122.820 -0.113 0.000 2.586 851 A HA 0.373 4.691 4.320 -0.003 0.000 0.290 851 A C -1.760 175.768 177.584 -0.094 0.000 1.086 851 A CA -0.873 51.130 52.037 -0.056 0.000 0.665 851 A CB 1.545 20.557 19.000 0.020 0.000 1.279 851 A HN 0.638 nan 8.150 nan 0.000 0.423 852 D N 0.652 121.034 120.400 -0.029 0.000 2.278 852 D HA 0.642 5.280 4.640 -0.003 0.000 0.245 852 D C -0.317 175.972 176.300 -0.018 0.000 1.052 852 D CA 0.364 54.299 54.000 -0.108 0.000 0.834 852 D CB 1.936 42.685 40.800 -0.085 0.000 1.194 852 D HN 0.864 nan 8.370 nan 0.000 0.481 853 A N 2.303 125.034 122.820 -0.149 0.000 2.342 853 A HA 0.667 4.985 4.320 -0.003 0.000 0.323 853 A C -1.219 176.328 177.584 -0.062 0.000 1.125 853 A CA -0.643 51.461 52.037 0.111 0.000 0.785 853 A CB 0.602 19.592 19.000 -0.016 0.000 1.221 853 A HN 0.387 nan 8.150 nan 0.000 0.463 854 F N 1.597 121.740 119.950 0.323 0.000 2.375 854 F HA 0.555 5.081 4.527 -0.001 0.000 0.361 854 F C 1.246 177.216 175.800 0.284 0.000 1.117 854 F CA 0.354 58.480 58.000 0.210 0.000 1.037 854 F CB 1.789 40.855 39.000 0.111 0.000 1.192 854 F HN 1.044 nan 8.300 nan 0.000 0.452 855 G N 2.626 111.604 108.800 0.297 0.000 2.157 855 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.248 855 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.248 855 G C 1.161 176.217 174.900 0.260 0.000 0.979 855 G CA 0.310 45.563 45.100 0.255 0.000 0.650 855 G HN 0.685 nan 8.290 nan 0.000 0.529 856 I N 1.796 122.441 120.570 0.126 0.000 2.236 856 I HA 0.035 4.203 4.170 -0.003 0.000 0.249 856 I C 1.007 177.053 176.117 -0.118 0.000 1.102 856 I CA 2.404 63.537 61.300 -0.278 0.000 1.365 856 I CB -0.040 37.678 38.000 -0.471 0.000 1.051 856 I HN 0.570 nan 8.210 nan 0.000 0.420 857 D N -2.295 118.076 120.400 -0.049 0.000 2.601 857 D HA 0.233 4.871 4.640 -0.003 0.000 0.230 857 D C 0.550 176.843 176.300 -0.011 0.000 1.106 857 D CA -0.787 53.189 54.000 -0.039 0.000 0.873 857 D CB 0.817 41.584 40.800 -0.054 0.000 1.515 857 D HN -0.076 nan 8.370 nan 0.000 0.468 858 K N -0.256 120.134 120.400 -0.018 0.000 2.127 858 K HA -0.190 4.128 4.320 -0.003 0.000 0.208 858 K C 1.695 178.291 176.600 -0.006 0.000 1.047 858 K CA 2.323 58.605 56.287 -0.009 0.000 0.927 858 K CB -0.524 31.962 32.500 -0.024 0.000 0.716 858 K HN 0.755 nan 8.250 nan 0.000 0.450 859 T N 0.161 114.705 114.554 -0.015 0.000 2.645 859 T HA 0.003 4.351 4.350 -0.003 0.000 0.233 859 T C 1.272 175.968 174.700 -0.007 0.000 1.158 859 T CA 0.391 62.484 62.100 -0.013 0.000 1.610 859 T CB -0.610 68.246 68.868 -0.020 0.000 1.059 859 T HN 0.210 nan 8.240 nan 0.000 0.395 860 A N 1.002 123.813 122.820 -0.016 0.000 2.455 860 A HA 0.407 4.725 4.320 -0.003 0.000 0.244 860 A C 1.639 179.217 177.584 -0.011 0.000 1.099 860 A CA 0.514 52.540 52.037 -0.019 0.000 0.786 860 A CB -0.358 18.619 19.000 -0.038 0.000 1.051 860 A HN 0.728 nan 8.150 nan 0.000 0.508 861 T N -1.152 113.396 114.554 -0.011 0.000 3.021 861 T HA 0.088 4.436 4.350 -0.003 0.000 0.245 861 T C 0.591 175.254 174.700 -0.062 0.000 1.028 861 T CA 1.087 63.203 62.100 0.026 0.000 1.139 861 T CB -0.153 68.761 68.868 0.076 0.000 0.884 861 T HN 0.821 nan 8.240 nan 0.000 0.457 862 C N 3.709 122.888 119.300 -0.201 0.000 2.653 862 C HA 0.665 5.124 4.460 -0.003 0.000 0.291 862 C C -0.022 174.739 174.990 -0.383 0.000 1.064 862 C CA -1.241 57.438 59.018 -0.566 0.000 1.469 862 C CB -1.108 26.175 27.740 -0.763 0.000 1.861 862 C HN 0.426 nan 8.230 nan 0.000 0.434 863 R N 3.587 123.901 120.500 -0.309 0.000 2.404 863 R HA 0.533 4.871 4.340 -0.003 0.000 0.291 863 R C -0.082 176.090 176.300 -0.214 0.000 1.025 863 R CA -0.020 55.959 56.100 -0.201 0.000 0.991 863 R CB 1.004 31.224 30.300 -0.134 0.000 1.053 863 R HN 0.704 nan 8.270 nan 0.000 0.479 864 T N 3.697 118.143 114.554 -0.179 0.000 2.869 864 T HA 0.361 4.709 4.350 -0.003 0.000 0.295 864 T C -0.270 174.340 174.700 -0.150 0.000 0.987 864 T CA -0.423 61.529 62.100 -0.247 0.000 1.109 864 T CB 1.052 69.680 68.868 -0.398 0.000 0.932 864 T HN 0.489 nan 8.240 nan 0.000 0.518 865 V N -0.445 119.381 119.914 -0.147 0.000 3.167 865 V HA 1.016 5.134 4.120 -0.003 0.000 0.310 865 V C -0.878 175.260 176.094 0.072 0.000 1.207 865 V CA -1.631 60.672 62.300 0.005 0.000 1.059 865 V CB 1.708 33.513 31.823 -0.030 0.000 1.079 865 V HN 0.974 nan 8.190 nan 0.000 0.446 866 A N 1.031 123.943 122.820 0.153 0.000 2.318 866 A HA 0.859 5.177 4.320 -0.003 0.000 0.317 866 A C -0.760 176.873 177.584 0.083 0.000 1.159 866 A CA -0.633 51.506 52.037 0.170 0.000 0.799 866 A CB 1.302 20.426 19.000 0.206 0.000 1.194 866 A HN 1.326 nan 8.150 nan 0.000 0.479 867 V N 2.848 122.808 119.914 0.076 0.000 2.459 867 V HA 0.433 4.551 4.120 -0.003 0.000 0.295 867 V C 0.114 176.240 176.094 0.054 0.000 1.029 867 V CA -0.656 61.677 62.300 0.056 0.000 0.874 867 V CB 1.702 33.563 31.823 0.064 0.000 0.985 867 V HN 0.886 nan 8.190 nan 0.000 0.438 868 K N 6.745 127.162 120.400 0.028 0.000 2.293 868 K HA 0.763 5.081 4.320 -0.003 0.000 0.267 868 K C -0.669 175.941 176.600 0.016 0.000 1.010 868 K CA -0.498 55.805 56.287 0.025 0.000 0.875 868 K CB 0.953 33.449 32.500 -0.006 0.000 1.106 868 K HN 0.846 nan 8.250 nan 0.000 0.450 869 M N 2.680 122.301 119.600 0.034 0.000 2.658 869 M HA 0.433 4.911 4.480 -0.003 0.000 0.295 869 M C -1.059 175.268 176.300 0.045 0.000 1.248 869 M CA -1.199 54.120 55.300 0.032 0.000 0.843 869 M CB 1.360 33.984 32.600 0.041 0.000 1.749 869 M HN 0.254 nan 8.290 nan 0.000 0.464 870 L N 1.814 123.065 121.223 0.047 0.000 2.439 870 L HA 0.370 4.708 4.340 -0.003 0.000 0.269 870 L C 0.272 177.176 176.870 0.057 0.000 1.179 870 L CA -0.217 54.662 54.840 0.064 0.000 0.828 870 L CB 0.461 42.566 42.059 0.076 0.000 1.106 870 L HN 0.725 nan 8.230 nan 0.000 0.467 871 K N 1.370 121.803 120.400 0.055 0.000 2.144 871 K HA 0.155 4.473 4.320 -0.003 0.000 0.270 871 K C -0.435 176.182 176.600 0.030 0.000 1.005 871 K CA -0.787 55.522 56.287 0.037 0.000 0.932 871 K CB 0.815 33.330 32.500 0.025 0.000 1.021 871 K HN 0.383 nan 8.250 nan 0.000 0.462 872 E N 1.229 121.443 120.200 0.023 0.000 3.056 872 E HA -0.050 4.299 4.350 -0.003 0.000 0.264 872 E C 0.244 176.853 176.600 0.015 0.000 0.899 872 E CA 1.693 58.104 56.400 0.018 0.000 0.966 872 E CB -0.203 29.505 29.700 0.012 0.000 0.913 872 E HN 0.782 nan 8.360 nan 0.000 0.522 873 G N 1.688 110.499 108.800 0.017 0.000 2.689 873 G HA2 0.082 4.040 3.960 -0.003 0.000 0.273 873 G HA3 0.082 4.040 3.960 -0.003 0.000 0.273 873 G C -0.184 174.731 174.900 0.024 0.000 1.062 873 G CA -0.242 44.867 45.100 0.016 0.000 1.279 873 G HN 0.797 nan 8.290 nan 0.000 0.547 874 A N 1.799 124.641 122.820 0.038 0.000 2.342 874 A HA 0.913 5.231 4.320 -0.003 0.000 0.323 874 A C 0.615 178.242 177.584 0.072 0.000 1.125 874 A CA 0.133 52.205 52.037 0.059 0.000 0.785 874 A CB 1.100 20.147 19.000 0.078 0.000 1.221 874 A HN 1.235 nan 8.150 nan 0.000 0.463 875 T N 2.740 117.348 114.554 0.089 0.000 2.871 875 T HA -0.006 4.342 4.350 -0.003 0.000 0.296 875 T C 1.518 176.308 174.700 0.150 0.000 0.998 875 T CA 0.541 62.708 62.100 0.112 0.000 1.162 875 T CB 0.053 68.992 68.868 0.117 0.000 0.947 875 T HN 0.786 nan 8.240 nan 0.000 0.536 876 H N 3.454 122.547 119.070 0.039 0.000 2.437 876 H HA -0.197 4.357 4.556 -0.003 0.000 0.296 876 H C 1.975 177.352 175.328 0.083 0.000 1.121 876 H CA 2.352 58.419 56.048 0.031 0.000 1.255 876 H CB -0.162 29.600 29.762 0.001 0.000 1.366 876 H HN 0.685 nan 8.280 nan 0.000 0.512 877 S N 0.140 116.014 115.700 0.289 0.000 2.377 877 S HA -0.093 4.375 4.470 -0.003 0.000 0.223 877 S C 1.908 176.574 174.600 0.111 0.000 1.030 877 S CA 0.830 59.156 58.200 0.211 0.000 0.970 877 S CB -0.257 63.039 63.200 0.161 0.000 0.830 877 S HN 0.580 nan 8.310 nan 0.000 0.473 878 E N 0.663 120.941 120.200 0.130 0.000 2.209 878 E HA -0.238 4.110 4.350 -0.003 0.000 0.196 878 E C 1.867 178.500 176.600 0.056 0.000 0.993 878 E CA 1.394 57.864 56.400 0.116 0.000 0.819 878 E CB -0.357 29.469 29.700 0.209 0.000 0.745 878 E HN 0.810 nan 8.360 nan 0.000 0.477 879 H N 1.732 120.774 119.070 -0.047 0.000 2.256 879 H HA -0.103 4.451 4.556 -0.003 0.000 0.299 879 H C 2.266 177.521 175.328 -0.122 0.000 1.071 879 H CA 2.358 58.343 56.048 -0.105 0.000 1.280 879 H CB -0.037 29.609 29.762 -0.194 0.000 1.370 879 H HN 0.011 nan 8.280 nan 0.000 0.490 880 R N 0.664 121.129 120.500 -0.058 0.000 2.154 880 R HA -0.173 4.165 4.340 -0.003 0.000 0.248 880 R C 2.217 178.436 176.300 -0.135 0.000 1.155 880 R CA 1.536 57.578 56.100 -0.096 0.000 0.979 880 R CB -0.623 29.681 30.300 0.008 0.000 0.869 880 R HN 0.414 nan 8.270 nan 0.000 0.452 881 A N 1.485 124.236 122.820 -0.114 0.000 1.877 881 A HA -0.133 4.186 4.320 -0.003 0.000 0.216 881 A C 2.128 179.602 177.584 -0.184 0.000 1.186 881 A CA 1.256 53.205 52.037 -0.147 0.000 0.620 881 A CB -0.563 18.340 19.000 -0.161 0.000 0.822 881 A HN 0.381 nan 8.150 nan 0.000 0.443 882 L N -1.064 120.041 121.223 -0.198 0.000 2.046 882 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 882 L C 2.369 179.087 176.870 -0.253 0.000 1.077 882 L CA 1.870 56.583 54.840 -0.211 0.000 0.747 882 L CB -0.512 41.425 42.059 -0.203 0.000 0.896 882 L HN 0.293 nan 8.230 nan 0.000 0.432 883 M N -1.089 118.319 119.600 -0.320 0.000 2.159 883 M HA -0.167 4.311 4.480 -0.003 0.000 0.263 883 M C 2.338 178.506 176.300 -0.220 0.000 1.063 883 M CA 1.659 56.774 55.300 -0.309 0.000 1.110 883 M CB -1.064 31.343 32.600 -0.322 0.000 1.374 883 M HN 0.315 nan 8.290 nan 0.000 0.411 884 S N -0.201 115.389 115.700 -0.183 0.000 2.368 884 S HA -0.158 4.310 4.470 -0.003 0.000 0.224 884 S C 1.779 176.283 174.600 -0.160 0.000 1.029 884 S CA 1.226 59.336 58.200 -0.150 0.000 0.988 884 S CB -0.269 62.850 63.200 -0.136 0.000 0.838 884 S HN 0.515 nan 8.310 nan 0.000 0.462 885 E N 0.880 120.974 120.200 -0.176 0.000 2.058 885 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 885 E C 2.084 178.579 176.600 -0.176 0.000 0.997 885 E CA 1.181 57.476 56.400 -0.175 0.000 0.801 885 E CB -0.188 29.404 29.700 -0.179 0.000 0.746 885 E HN 0.345 nan 8.360 nan 0.000 0.450 886 L N 1.476 122.582 121.223 -0.196 0.000 1.989 886 L HA -0.207 4.131 4.340 -0.003 0.000 0.211 886 L C 1.978 178.727 176.870 -0.202 0.000 1.071 886 L CA 2.035 56.743 54.840 -0.220 0.000 0.749 886 L CB -0.379 41.523 42.059 -0.261 0.000 0.890 886 L HN -0.027 nan 8.230 nan 0.000 0.431 887 K N -0.390 119.920 120.400 -0.151 0.000 2.097 887 K HA -0.139 4.179 4.320 -0.003 0.000 0.206 887 K C 2.151 178.715 176.600 -0.059 0.000 1.049 887 K CA 1.836 58.076 56.287 -0.078 0.000 0.933 887 K CB -0.359 32.114 32.500 -0.046 0.000 0.717 887 K HN 0.403 nan 8.250 nan 0.000 0.442 888 I N 1.139 121.653 120.570 -0.093 0.000 2.179 888 I HA -0.298 3.870 4.170 -0.003 0.000 0.242 888 I C 2.259 178.357 176.117 -0.033 0.000 1.088 888 I CA 1.240 62.498 61.300 -0.070 0.000 1.357 888 I CB -0.206 37.723 38.000 -0.118 0.000 1.051 888 I HN 0.145 nan 8.210 nan 0.000 0.409 889 L N 0.350 121.512 121.223 -0.102 0.000 2.046 889 L HA -0.232 4.106 4.340 -0.003 0.000 0.208 889 L C 2.477 179.274 176.870 -0.122 0.000 1.077 889 L CA 1.483 56.255 54.840 -0.113 0.000 0.747 889 L CB -0.339 41.613 42.059 -0.178 0.000 0.896 889 L HN 0.227 nan 8.230 nan 0.000 0.432 890 I N -1.365 119.085 120.570 -0.200 0.000 2.315 890 I HA -0.328 3.840 4.170 -0.003 0.000 0.248 890 I C 2.641 178.781 176.117 0.037 0.000 1.117 890 I CA 1.151 62.332 61.300 -0.198 0.000 1.404 890 I CB -0.646 37.207 38.000 -0.246 0.000 1.071 890 I HN 0.391 nan 8.210 nan 0.000 0.419 891 H N 1.849 120.898 119.070 -0.034 0.000 2.326 891 H HA -0.115 4.439 4.556 -0.003 0.000 0.301 891 H C 2.374 177.703 175.328 0.001 0.000 1.081 891 H CA 1.779 57.825 56.048 -0.004 0.000 1.334 891 H CB -0.030 29.713 29.762 -0.031 0.000 1.385 891 H HN 0.242 nan 8.280 nan 0.000 0.504 892 I N 0.549 121.177 120.570 0.096 0.000 2.185 892 I HA -0.239 3.929 4.170 -0.003 0.000 0.246 892 I C 1.573 177.744 176.117 0.091 0.000 1.088 892 I CA 1.370 62.687 61.300 0.029 0.000 1.347 892 I CB -0.537 37.503 38.000 0.066 0.000 1.041 892 I HN 0.590 nan 8.210 nan 0.000 0.415 893 G N -0.443 108.459 108.800 0.171 0.000 2.610 893 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.304 893 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.304 893 G C -0.520 174.594 174.900 0.357 0.000 1.309 893 G CA -0.304 44.967 45.100 0.284 0.000 0.906 893 G HN 0.455 nan 8.290 nan 0.000 0.521 894 H N 0.857 120.050 119.070 0.204 0.000 2.467 894 H HA 0.672 5.226 4.556 -0.003 0.000 0.331 894 H C -0.902 174.299 175.328 -0.211 0.000 1.120 894 H CA -0.015 56.061 56.048 0.046 0.000 1.270 894 H CB 1.329 31.110 29.762 0.033 0.000 1.466 894 H HN 0.799 nan 8.280 nan 0.000 0.504 895 H N 5.591 123.918 119.070 -1.238 0.000 3.087 895 H HA -0.006 4.548 4.556 -0.003 0.000 0.348 895 H C 0.060 174.838 175.328 -0.917 0.000 1.092 895 H CA -0.588 54.740 56.048 -1.200 0.000 1.285 895 H CB 1.479 30.240 29.762 -1.668 0.000 1.875 895 H HN 0.594 nan 8.280 nan 0.000 0.512 896 L N 4.525 125.294 121.223 -0.757 0.000 2.137 896 L HA -0.154 4.184 4.340 -0.003 0.000 0.213 896 L C 0.424 177.238 176.870 -0.093 0.000 1.085 896 L CA 2.109 56.756 54.840 -0.321 0.000 0.760 896 L CB -0.467 41.435 42.059 -0.262 0.000 0.893 896 L HN 0.597 nan 8.230 nan 0.000 0.434 897 N N -1.885 116.917 118.700 0.171 0.000 2.276 897 N HA 0.199 4.937 4.740 -0.003 0.000 0.212 897 N C -1.086 174.397 175.510 -0.046 0.000 1.127 897 N CA -0.156 52.927 53.050 0.056 0.000 0.834 897 N CB 0.769 39.287 38.487 0.050 0.000 1.014 897 N HN 0.049 nan 8.380 nan 0.000 0.491 898 V N 0.983 120.853 119.914 -0.073 0.000 2.525 898 V HA 0.170 4.288 4.120 -0.003 0.000 0.299 898 V C 0.055 176.106 176.094 -0.072 0.000 1.034 898 V CA -1.077 61.182 62.300 -0.069 0.000 0.863 898 V CB 2.120 33.922 31.823 -0.035 0.000 0.999 898 V HN -0.140 nan 8.190 nan 0.000 0.423 899 V N 6.521 126.396 119.914 -0.065 0.000 2.717 899 V HA -0.089 4.029 4.120 -0.003 0.000 0.302 899 V C 0.756 176.825 176.094 -0.042 0.000 1.097 899 V CA 0.786 63.047 62.300 -0.065 0.000 1.262 899 V CB -0.156 31.608 31.823 -0.099 0.000 0.846 899 V HN 0.986 nan 8.190 nan 0.000 0.485 900 N N 5.707 124.403 118.700 -0.006 0.000 2.497 900 N HA 0.284 5.023 4.740 -0.003 0.000 0.271 900 N C -0.465 175.070 175.510 0.042 0.000 1.142 900 N CA -0.722 52.362 53.050 0.057 0.000 0.965 900 N CB 1.150 39.717 38.487 0.133 0.000 1.077 900 N HN 0.626 nan 8.380 nan 0.000 0.462 901 L N 3.804 125.053 121.223 0.045 0.000 2.313 901 L HA 0.158 4.496 4.340 -0.003 0.000 0.282 901 L C 0.288 177.241 176.870 0.138 0.000 1.092 901 L CA 0.297 55.133 54.840 -0.006 0.000 0.831 901 L CB 0.465 42.411 42.059 -0.188 0.000 1.159 901 L HN 0.634 nan 8.230 nan 0.000 0.442 902 L N 4.590 125.877 121.223 0.105 0.000 2.388 902 L HA 0.514 4.852 4.340 -0.003 0.000 0.209 902 L C 1.044 178.031 176.870 0.195 0.000 1.061 902 L CA 0.456 55.375 54.840 0.132 0.000 0.834 902 L CB -0.087 41.963 42.059 -0.015 0.000 1.029 902 L HN 0.825 nan 8.230 nan 0.000 0.473 903 G N -0.650 108.244 108.800 0.156 0.000 2.570 903 G HA2 0.694 4.652 3.960 -0.003 0.000 0.310 903 G HA3 0.694 4.652 3.960 -0.003 0.000 0.310 903 G C -2.077 172.943 174.900 0.201 0.000 1.266 903 G CA 0.156 45.401 45.100 0.242 0.000 0.825 903 G HN 0.126 nan 8.290 nan 0.000 0.483 904 A N -1.807 121.176 122.820 0.272 0.000 2.580 904 A HA 0.530 4.848 4.320 -0.003 0.000 0.301 904 A C -1.157 176.568 177.584 0.235 0.000 1.054 904 A CA -0.265 51.886 52.037 0.190 0.000 0.751 904 A CB 0.548 19.611 19.000 0.105 0.000 1.275 904 A HN 1.612 nan 8.150 nan 0.000 0.403 905 C N 2.740 122.131 119.300 0.153 0.000 2.239 905 C HA 0.659 5.117 4.460 -0.003 0.000 0.323 905 C C 1.648 176.673 174.990 0.059 0.000 1.205 905 C CA 0.378 59.478 59.018 0.136 0.000 1.584 905 C CB -0.371 27.443 27.740 0.124 0.000 2.201 905 C HN 1.056 nan 8.230 nan 0.000 0.475 906 T N -0.881 113.710 114.554 0.062 0.000 2.964 906 T HA 0.149 4.497 4.350 -0.003 0.000 0.250 906 T C 0.526 175.260 174.700 0.057 0.000 0.982 906 T CA -0.053 62.041 62.100 -0.011 0.000 0.959 906 T CB 0.046 68.790 68.868 -0.207 0.000 1.141 906 T HN 0.554 nan 8.240 nan 0.000 0.494 907 K N 2.513 122.973 120.400 0.100 0.000 2.276 907 K HA 0.348 4.666 4.320 -0.003 0.000 0.259 907 K C -2.445 174.192 176.600 0.062 0.000 1.001 907 K CA -1.442 54.899 56.287 0.090 0.000 0.927 907 K CB -0.094 32.464 32.500 0.096 0.000 0.969 907 K HN 0.192 nan 8.250 nan 0.000 0.490 908 P HA -0.058 nan 4.420 nan 0.000 0.270 908 P C 0.586 177.902 177.300 0.026 0.000 1.221 908 P CA 0.484 63.602 63.100 0.030 0.000 0.788 908 P CB 0.423 32.137 31.700 0.022 0.000 0.904 909 G N -1.152 107.658 108.800 0.018 0.000 2.481 909 G HA2 0.058 4.016 3.960 -0.003 0.000 0.200 909 G HA3 0.058 4.016 3.960 -0.003 0.000 0.200 909 G C 0.260 175.169 174.900 0.014 0.000 1.012 909 G CA -0.040 45.068 45.100 0.014 0.000 0.676 909 G HN 0.956 nan 8.290 nan 0.000 0.488 910 G N -0.081 108.732 108.800 0.022 0.000 2.749 910 G HA2 0.793 4.751 3.960 -0.003 0.000 0.300 910 G HA3 0.793 4.751 3.960 -0.003 0.000 0.300 910 G C -3.014 171.907 174.900 0.035 0.000 1.352 910 G CA -0.062 45.053 45.100 0.025 0.000 0.789 910 G HN 0.414 nan 8.290 nan 0.000 0.509 911 P HA 0.350 nan 4.420 nan 0.000 0.274 911 P C -0.546 176.791 177.300 0.061 0.000 1.231 911 P CA -0.495 62.636 63.100 0.052 0.000 0.790 911 P CB 1.621 33.349 31.700 0.046 0.000 0.951 912 L N 3.013 124.283 121.223 0.079 0.000 2.455 912 L HA 0.230 4.569 4.340 -0.003 0.000 0.272 912 L C -0.243 176.629 176.870 0.005 0.000 1.174 912 L CA 0.862 55.723 54.840 0.034 0.000 0.869 912 L CB -0.609 41.442 42.059 -0.014 0.000 1.130 912 L HN 0.330 nan 8.230 nan 0.000 0.474 913 M N 5.466 125.066 119.600 0.001 0.000 2.326 913 M HA 0.421 4.899 4.480 -0.003 0.000 0.292 913 M C -1.217 175.082 176.300 -0.003 0.000 1.081 913 M CA -0.679 54.629 55.300 0.014 0.000 0.919 913 M CB 2.208 34.844 32.600 0.059 0.000 1.634 913 M HN 0.224 nan 8.290 nan 0.000 0.451 914 V N 4.694 124.594 119.914 -0.024 0.000 2.370 914 V HA 0.523 4.641 4.120 -0.003 0.000 0.283 914 V C -0.267 175.817 176.094 -0.018 0.000 1.023 914 V CA -0.492 61.781 62.300 -0.045 0.000 0.857 914 V CB 1.486 33.251 31.823 -0.096 0.000 0.985 914 V HN 0.696 nan 8.190 nan 0.000 0.443 915 I N 5.103 125.671 120.570 -0.003 0.000 2.359 915 I HA 0.642 4.810 4.170 -0.003 0.000 0.294 915 I C 0.467 176.574 176.117 -0.015 0.000 0.987 915 I CA -0.128 61.171 61.300 -0.001 0.000 1.225 915 I CB 1.936 39.931 38.000 -0.009 0.000 1.366 915 I HN 0.732 nan 8.210 nan 0.000 0.466 916 T N 1.088 115.638 114.554 -0.006 0.000 2.864 916 T HA 0.437 4.785 4.350 -0.003 0.000 0.289 916 T C -0.353 174.363 174.700 0.027 0.000 1.082 916 T CA -1.003 61.096 62.100 -0.002 0.000 1.009 916 T CB 1.653 70.504 68.868 -0.027 0.000 1.234 916 T HN 0.684 nan 8.240 nan 0.000 0.526 917 E N 0.352 120.571 120.200 0.031 0.000 2.428 917 E HA 0.299 4.647 4.350 -0.003 0.000 0.257 917 E C -1.137 175.532 176.600 0.115 0.000 1.197 917 E CA -0.764 55.672 56.400 0.060 0.000 0.974 917 E CB 0.300 30.025 29.700 0.042 0.000 0.976 917 E HN 0.489 nan 8.360 nan 0.000 0.463 918 F N 0.499 120.430 119.950 -0.031 0.000 2.450 918 F HA 0.393 4.918 4.527 -0.003 0.000 0.332 918 F C -1.119 174.668 175.800 -0.022 0.000 1.093 918 F CA -1.272 56.711 58.000 -0.028 0.000 1.003 918 F CB 1.384 40.361 39.000 -0.038 0.000 1.151 918 F HN 0.482 nan 8.300 nan 0.000 0.474 919 C N 7.204 126.053 119.300 -0.750 0.000 2.335 919 C HA 0.275 4.733 4.460 -0.003 0.000 0.318 919 C C 1.181 175.678 174.990 -0.821 0.000 1.150 919 C CA -1.050 57.668 59.018 -0.499 0.000 1.466 919 C CB 0.213 27.789 27.740 -0.273 0.000 2.024 919 C HN 0.998 nan 8.230 nan 0.000 0.429 920 K N 1.163 121.176 120.400 -0.646 0.000 2.152 920 K HA -0.117 4.201 4.320 -0.003 0.000 0.206 920 K C 0.810 177.098 176.600 -0.519 0.000 1.048 920 K CA 1.902 57.842 56.287 -0.580 0.000 0.933 920 K CB -0.251 32.012 32.500 -0.394 0.000 0.721 920 K HN 0.577 nan 8.250 nan 0.000 0.447 921 F N 1.714 121.564 119.950 -0.167 0.000 2.661 921 F HA 0.167 4.692 4.527 -0.003 0.000 0.298 921 F C 1.630 177.383 175.800 -0.078 0.000 1.137 921 F CA 0.678 58.618 58.000 -0.100 0.000 1.454 921 F CB -0.135 38.740 39.000 -0.209 0.000 1.103 921 F HN 0.412 nan 8.300 nan 0.000 0.577 922 G N 1.023 109.808 108.800 -0.026 0.000 2.593 922 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.237 922 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.237 922 G C -0.313 174.611 174.900 0.041 0.000 1.312 922 G CA -0.345 44.756 45.100 0.002 0.000 0.896 922 G HN 0.658 nan 8.290 nan 0.000 0.574 923 N N 0.035 118.780 118.700 0.075 0.000 2.492 923 N HA 0.326 5.064 4.740 -0.003 0.000 0.262 923 N C 1.354 176.905 175.510 0.068 0.000 1.202 923 N CA 0.239 53.338 53.050 0.082 0.000 0.926 923 N CB 0.976 39.510 38.487 0.078 0.000 1.078 923 N HN 0.932 nan 8.380 nan 0.000 0.454 924 L N 2.405 123.645 121.223 0.029 0.000 2.131 924 L HA -0.112 4.226 4.340 -0.003 0.000 0.210 924 L C 2.280 179.191 176.870 0.068 0.000 1.092 924 L CA 1.619 56.461 54.840 0.004 0.000 0.759 924 L CB -1.311 40.700 42.059 -0.079 0.000 0.903 924 L HN 0.900 nan 8.230 nan 0.000 0.435 925 S N -1.671 114.072 115.700 0.072 0.000 2.343 925 S HA -0.210 4.259 4.470 -0.003 0.000 0.219 925 S C 1.948 176.581 174.600 0.056 0.000 1.033 925 S CA 2.011 60.257 58.200 0.077 0.000 1.014 925 S CB -0.433 62.832 63.200 0.108 0.000 0.915 925 S HN 0.614 nan 8.310 nan 0.000 0.435 926 T N 0.632 115.223 114.554 0.063 0.000 2.720 926 T HA -0.112 4.236 4.350 -0.003 0.000 0.268 926 T C 1.471 176.194 174.700 0.037 0.000 1.037 926 T CA 1.656 63.782 62.100 0.044 0.000 1.144 926 T CB -0.615 68.282 68.868 0.048 0.000 0.864 926 T HN 0.600 nan 8.240 nan 0.000 0.444 927 Y N 1.851 122.138 120.300 -0.023 0.000 2.097 927 Y HA -0.137 4.411 4.550 -0.003 0.000 0.282 927 Y C 2.033 177.891 175.900 -0.069 0.000 1.152 927 Y CA 1.224 59.304 58.100 -0.033 0.000 1.136 927 Y CB -0.585 37.843 38.460 -0.053 0.000 0.975 927 Y HN 0.118 nan 8.280 nan 0.000 0.498 928 L N -0.215 120.958 121.223 -0.083 0.000 2.042 928 L HA -0.256 4.082 4.340 -0.003 0.000 0.210 928 L C 2.655 179.371 176.870 -0.258 0.000 1.076 928 L CA 1.815 56.541 54.840 -0.191 0.000 0.749 928 L CB -0.586 41.416 42.059 -0.096 0.000 0.893 928 L HN 0.130 nan 8.230 nan 0.000 0.432 929 R N 0.416 120.817 120.500 -0.165 0.000 2.139 929 R HA -0.190 4.148 4.340 -0.003 0.000 0.243 929 R C 2.477 178.676 176.300 -0.168 0.000 1.145 929 R CA 1.770 57.788 56.100 -0.136 0.000 0.976 929 R CB -0.235 30.027 30.300 -0.063 0.000 0.866 929 R HN 0.508 nan 8.270 nan 0.000 0.449 930 S N -0.766 114.803 115.700 -0.217 0.000 2.470 930 S HA 0.040 4.508 4.470 -0.003 0.000 0.225 930 S C 1.077 175.510 174.600 -0.278 0.000 1.006 930 S CA 0.283 58.352 58.200 -0.218 0.000 0.934 930 S CB 0.198 63.275 63.200 -0.205 0.000 0.778 930 S HN 0.136 nan 8.310 nan 0.000 0.517 931 K N 1.305 121.477 120.400 -0.379 0.000 2.437 931 K HA 0.279 4.597 4.320 -0.003 0.000 0.198 931 K C 1.293 177.703 176.600 -0.317 0.000 1.024 931 K CA -0.127 55.936 56.287 -0.374 0.000 1.148 931 K CB -0.126 32.112 32.500 -0.436 0.000 0.860 931 K HN 0.444 nan 8.250 nan 0.000 0.515 932 R N 0.505 120.846 120.500 -0.265 0.000 2.241 932 R HA -0.020 4.318 4.340 -0.003 0.000 0.224 932 R C 0.906 177.125 176.300 -0.136 0.000 1.101 932 R CA 0.875 56.846 56.100 -0.215 0.000 0.995 932 R CB -0.082 30.130 30.300 -0.146 0.000 0.870 932 R HN 0.334 nan 8.270 nan 0.000 0.463 933 N N 0.198 118.803 118.700 -0.158 0.000 2.203 933 N HA 0.022 4.760 4.740 -0.003 0.000 0.207 933 N C -0.572 174.789 175.510 -0.249 0.000 1.130 933 N CA 0.014 52.992 53.050 -0.119 0.000 0.861 933 N CB 0.703 39.150 38.487 -0.067 0.000 1.005 933 N HN 0.144 nan 8.380 nan 0.000 0.507 934 E N 0.890 120.804 120.200 -0.477 0.000 3.898 934 E HA 0.142 4.490 4.350 -0.003 0.000 0.219 934 E C -1.589 174.244 176.600 -1.277 0.000 1.207 934 E CA -0.266 55.400 56.400 -1.223 0.000 1.240 934 E CB 0.649 29.886 29.700 -0.771 0.000 1.239 934 E HN 0.118 nan 8.360 nan 0.000 0.422 935 F N 1.399 120.791 119.950 -0.930 0.000 2.578 935 F HA 0.535 5.060 4.527 -0.003 0.000 0.311 935 F C -1.390 174.371 175.800 -0.065 0.000 1.094 935 F CA -0.975 56.774 58.000 -0.418 0.000 0.923 935 F CB 1.499 40.328 39.000 -0.286 0.000 1.230 935 F HN -0.100 nan 8.300 nan 0.000 0.450 936 V N 4.308 123.732 119.914 -0.817 0.000 2.777 936 V HA 0.475 4.593 4.120 -0.003 0.000 0.306 936 V C -2.258 173.264 176.094 -0.953 0.000 1.112 936 V CA -1.550 60.389 62.300 -0.602 0.000 0.917 936 V CB 1.564 33.103 31.823 -0.473 0.000 1.018 936 V HN 0.606 nan 8.190 nan 0.000 0.426 937 P HA -0.164 nan 4.420 nan 0.000 0.218 937 P C 0.017 177.237 177.300 -0.133 0.000 1.154 937 P CA 2.417 65.385 63.100 -0.219 0.000 0.872 937 P CB -0.101 31.583 31.700 -0.026 0.000 0.790 938 Y N -4.474 115.668 120.300 -0.263 0.000 2.750 938 Y HA 0.684 5.232 4.550 -0.003 0.000 0.335 938 Y C -0.446 175.282 175.900 -0.287 0.000 1.252 938 Y CA -1.617 56.377 58.100 -0.175 0.000 1.064 938 Y CB 0.467 38.912 38.460 -0.024 0.000 1.321 938 Y HN -0.361 nan 8.280 nan 0.000 0.451 991 A N 2.031 124.737 122.820 -0.190 0.000 2.363 991 A HA 0.820 5.138 4.320 -0.003 0.000 0.270 991 A C -1.711 175.842 177.584 -0.051 0.000 1.121 991 A CA -1.058 50.925 52.037 -0.089 0.000 0.800 991 A CB -0.157 18.777 19.000 -0.110 0.000 1.052 991 A HN 0.980 nan 8.150 nan 0.000 0.493 992 P HA 0.155 nan 4.420 nan 0.000 0.280 992 P C -0.021 177.166 177.300 -0.189 0.000 1.300 992 P CA -0.185 62.851 63.100 -0.107 0.000 0.785 992 P CB 0.770 32.396 31.700 -0.124 0.000 0.874 993 E N 1.781 121.941 120.200 -0.067 0.000 2.516 993 E HA -0.134 4.214 4.350 -0.003 0.000 0.199 993 E C 0.228 176.731 176.600 -0.161 0.000 1.069 993 E CA 0.416 56.806 56.400 -0.018 0.000 0.876 993 E CB -0.293 29.515 29.700 0.180 0.000 0.843 993 E HN 0.473 nan 8.360 nan 0.000 0.530 994 D N 0.797 121.071 120.400 -0.210 0.000 2.349 994 D HA -0.113 4.525 4.640 -0.003 0.000 0.224 994 D C 1.680 177.778 176.300 -0.337 0.000 1.029 994 D CA -0.038 53.846 54.000 -0.193 0.000 0.879 994 D CB 0.003 40.731 40.800 -0.121 0.000 0.906 994 D HN 0.195 nan 8.370 nan 0.000 0.528 995 L N -0.458 120.391 121.223 -0.623 0.000 2.395 995 L HA 0.076 4.415 4.340 -0.003 0.000 0.218 995 L C 0.290 176.575 176.870 -0.976 0.000 1.130 995 L CA 1.043 55.407 54.840 -0.794 0.000 0.826 995 L CB -0.343 41.095 42.059 -1.035 0.000 0.941 995 L HN 0.023 nan 8.230 nan 0.000 0.451 996 Y N -1.141 118.828 120.300 -0.553 0.000 2.713 996 Y HA 0.371 4.919 4.550 -0.003 0.000 0.269 996 Y C 0.624 176.269 175.900 -0.425 0.000 1.106 996 Y CA -1.277 56.215 58.100 -1.014 0.000 1.174 996 Y CB -0.786 37.244 38.460 -0.717 0.000 1.186 996 Y HN -0.061 nan 8.280 nan 0.000 0.555 997 K N 2.034 122.346 120.400 -0.146 0.000 2.489 997 K HA -0.052 4.266 4.320 -0.003 0.000 0.278 997 K C -0.073 176.628 176.600 0.169 0.000 1.000 997 K CA 0.687 56.992 56.287 0.031 0.000 1.012 997 K CB 0.187 32.694 32.500 0.011 0.000 0.903 997 K HN 0.408 nan 8.250 nan 0.000 0.485 998 D N 1.723 122.237 120.400 0.190 0.000 2.723 998 D HA -0.241 4.397 4.640 -0.003 0.000 0.236 998 D C -0.711 175.765 176.300 0.294 0.000 1.138 998 D CA 1.019 55.146 54.000 0.212 0.000 0.676 998 D CB -1.200 39.707 40.800 0.178 0.000 1.069 998 D HN 0.211 nan 8.370 nan 0.000 0.430 999 F N 0.007 119.949 119.950 -0.012 0.000 2.432 999 F HA 0.487 5.012 4.527 -0.003 0.000 0.329 999 F C 0.909 176.504 175.800 -0.341 0.000 1.076 999 F CA -0.887 57.051 58.000 -0.103 0.000 1.018 999 F CB 1.074 40.046 39.000 -0.047 0.000 1.201 999 F HN -0.177 nan 8.300 nan 0.000 0.489 1000 L N 2.082 123.090 121.223 -0.359 0.000 2.375 1000 L HA 0.528 4.866 4.340 -0.003 0.000 0.271 1000 L C 0.220 176.712 176.870 -0.630 0.000 1.107 1000 L CA -0.285 54.199 54.840 -0.592 0.000 0.806 1000 L CB 1.512 43.456 42.059 -0.192 0.000 1.146 1000 L HN 0.783 nan 8.230 nan 0.000 0.447 1001 T N -1.602 112.633 114.554 -0.532 0.000 2.778 1001 T HA 0.372 4.720 4.350 -0.003 0.000 0.293 1001 T C 0.945 175.636 174.700 -0.015 0.000 1.144 1001 T CA -0.890 60.976 62.100 -0.389 0.000 1.010 1001 T CB 0.988 69.816 68.868 -0.067 0.000 1.325 1001 T HN 0.391 nan 8.240 nan 0.000 0.515 1002 L N 0.319 121.577 121.223 0.058 0.000 2.079 1002 L HA -0.047 4.291 4.340 -0.003 0.000 0.210 1002 L C 2.930 179.889 176.870 0.148 0.000 1.081 1002 L CA 2.056 57.029 54.840 0.221 0.000 0.752 1002 L CB -0.503 41.708 42.059 0.254 0.000 0.896 1002 L HN 0.923 nan 8.230 nan 0.000 0.433 1003 E N -0.416 119.845 120.200 0.101 0.000 2.085 1003 E HA -0.268 4.080 4.350 -0.003 0.000 0.194 1003 E C 2.029 178.569 176.600 -0.101 0.000 0.994 1003 E CA 1.580 57.982 56.400 0.004 0.000 0.801 1003 E CB 0.040 29.715 29.700 -0.041 0.000 0.743 1003 E HN 0.531 nan 8.360 nan 0.000 0.453 1004 H N 0.420 119.356 119.070 -0.223 0.000 2.293 1004 H HA -0.089 4.465 4.556 -0.003 0.000 0.300 1004 H C 2.147 177.014 175.328 -0.768 0.000 1.082 1004 H CA 1.673 57.405 56.048 -0.526 0.000 1.308 1004 H CB -0.335 29.184 29.762 -0.405 0.000 1.375 1004 H HN 0.155 nan 8.280 nan 0.000 0.495 1005 L N -0.071 121.005 121.223 -0.245 0.000 2.079 1005 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 1005 L C 2.100 178.900 176.870 -0.118 0.000 1.081 1005 L CA 1.328 55.980 54.840 -0.314 0.000 0.752 1005 L CB -0.463 41.284 42.059 -0.520 0.000 0.896 1005 L HN 0.309 nan 8.230 nan 0.000 0.433 1006 I N -1.535 119.086 120.570 0.086 0.000 2.500 1006 I HA -0.250 3.918 4.170 -0.003 0.000 0.252 1006 I C 2.761 178.963 176.117 0.142 0.000 1.142 1006 I CA 0.403 61.843 61.300 0.235 0.000 1.451 1006 I CB -0.309 37.794 38.000 0.172 0.000 1.093 1006 I HN 0.374 nan 8.210 nan 0.000 0.430 1007 C N 0.851 120.139 119.300 -0.019 0.000 2.436 1007 C HA -0.224 4.234 4.460 -0.003 0.000 0.277 1007 C C 2.900 178.003 174.990 0.188 0.000 1.241 1007 C CA 0.894 59.933 59.018 0.035 0.000 1.721 1007 C CB -0.841 26.808 27.740 -0.152 0.000 2.043 1007 C HN 0.450 nan 8.230 nan 0.000 0.472 1008 Y N 1.569 121.954 120.300 0.141 0.000 2.114 1008 Y HA -0.160 4.388 4.550 -0.003 0.000 0.282 1008 Y C 2.921 178.937 175.900 0.193 0.000 1.165 1008 Y CA 1.769 59.941 58.100 0.119 0.000 1.148 1008 Y CB -1.447 37.047 38.460 0.056 0.000 0.972 1008 Y HN 0.308 nan 8.280 nan 0.000 0.504 1009 S N -0.139 115.799 115.700 0.396 0.000 2.382 1009 S HA -0.182 4.286 4.470 -0.003 0.000 0.228 1009 S C 1.841 176.764 174.600 0.538 0.000 1.027 1009 S CA 1.224 59.697 58.200 0.454 0.000 0.991 1009 S CB -0.712 62.759 63.200 0.451 0.000 0.823 1009 S HN 0.418 nan 8.310 nan 0.000 0.469 1010 F N 2.550 122.654 119.950 0.256 0.000 2.075 1010 F HA -0.121 4.404 4.527 -0.003 0.000 0.297 1010 F C 2.343 178.248 175.800 0.176 0.000 1.113 1010 F CA 1.483 59.597 58.000 0.190 0.000 1.218 1010 F CB -0.966 38.104 39.000 0.115 0.000 0.984 1010 F HN 0.185 nan 8.300 nan 0.000 0.472 1011 Q N -0.278 119.599 119.800 0.128 0.000 2.061 1011 Q HA -0.194 4.144 4.340 -0.003 0.000 0.204 1011 Q C 2.231 178.235 176.000 0.006 0.000 0.984 1011 Q CA 2.174 57.970 55.803 -0.013 0.000 0.846 1011 Q CB -0.671 28.127 28.738 0.100 0.000 0.902 1011 Q HN 0.342 nan 8.270 nan 0.000 0.421 1012 V N 0.789 120.789 119.914 0.143 0.000 2.594 1012 V HA -0.238 3.880 4.120 -0.003 0.000 0.253 1012 V C 2.095 178.227 176.094 0.064 0.000 1.069 1012 V CA 1.635 64.028 62.300 0.156 0.000 1.082 1012 V CB -0.839 31.184 31.823 0.333 0.000 0.680 1012 V HN 0.381 nan 8.190 nan 0.000 0.469 1013 A N -0.442 122.416 122.820 0.063 0.000 1.935 1013 A HA -0.088 4.230 4.320 -0.003 0.000 0.214 1013 A C 2.292 179.747 177.584 -0.216 0.000 1.178 1013 A CA 1.114 53.043 52.037 -0.181 0.000 0.640 1013 A CB -0.267 18.694 19.000 -0.064 0.000 0.825 1013 A HN 0.479 nan 8.150 nan 0.000 0.447 1014 K N -0.550 119.718 120.400 -0.219 0.000 2.148 1014 K HA -0.066 4.252 4.320 -0.003 0.000 0.204 1014 K C 1.962 178.372 176.600 -0.317 0.000 1.050 1014 K CA 0.973 57.127 56.287 -0.222 0.000 0.942 1014 K CB -0.244 32.093 32.500 -0.272 0.000 0.724 1014 K HN 0.462 nan 8.250 nan 0.000 0.446 1015 G N 0.496 109.074 108.800 -0.370 0.000 2.430 1015 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.216 1015 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.216 1015 G C 1.402 176.086 174.900 -0.359 0.000 1.146 1015 G CA 0.173 44.961 45.100 -0.520 0.000 0.793 1015 G HN 0.052 nan 8.290 nan 0.000 0.537 1016 M N 0.460 119.780 119.600 -0.467 0.000 2.349 1016 M HA 0.119 4.598 4.480 -0.003 0.000 0.266 1016 M C 2.139 178.006 176.300 -0.723 0.000 1.076 1016 M CA 0.604 55.417 55.300 -0.812 0.000 1.126 1016 M CB -0.425 31.174 32.600 -1.669 0.000 1.392 1016 M HN 0.463 nan 8.290 nan 0.000 0.440 1017 E N -0.326 119.636 120.200 -0.396 0.000 2.072 1017 E HA -0.208 4.140 4.350 -0.003 0.000 0.190 1017 E C 1.941 178.505 176.600 -0.060 0.000 0.982 1017 E CA 0.936 57.278 56.400 -0.097 0.000 0.803 1017 E CB -0.124 29.577 29.700 0.002 0.000 0.755 1017 E HN 0.319 nan 8.360 nan 0.000 0.453 1018 F N 1.482 121.278 119.950 -0.257 0.000 2.075 1018 F HA -0.173 4.352 4.527 -0.003 0.000 0.297 1018 F C 1.888 177.594 175.800 -0.156 0.000 1.113 1018 F CA 1.475 59.350 58.000 -0.208 0.000 1.218 1018 F CB -0.361 38.375 39.000 -0.441 0.000 0.984 1018 F HN 0.007 nan 8.300 nan 0.000 0.472 1019 L N 0.010 121.076 121.223 -0.261 0.000 2.012 1019 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 1019 L C 2.822 179.567 176.870 -0.209 0.000 1.073 1019 L CA 1.389 56.064 54.840 -0.275 0.000 0.748 1019 L CB -1.284 40.690 42.059 -0.141 0.000 0.891 1019 L HN 0.279 nan 8.230 nan 0.000 0.431 1020 A N 0.075 122.819 122.820 -0.128 0.000 1.933 1020 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 1020 A C 2.434 179.991 177.584 -0.046 0.000 1.175 1020 A CA 1.898 53.925 52.037 -0.016 0.000 0.628 1020 A CB -0.751 18.320 19.000 0.120 0.000 0.814 1020 A HN 0.547 nan 8.150 nan 0.000 0.444 1021 S N -0.792 114.852 115.700 -0.094 0.000 2.537 1021 S HA -0.065 4.403 4.470 -0.003 0.000 0.240 1021 S C 1.334 175.857 174.600 -0.128 0.000 0.981 1021 S CA 1.012 59.160 58.200 -0.087 0.000 0.948 1021 S CB -0.288 62.863 63.200 -0.080 0.000 0.759 1021 S HN 0.589 nan 8.310 nan 0.000 0.531 1022 R N 0.583 120.976 120.500 -0.178 0.000 2.613 1022 R HA 0.321 4.659 4.340 -0.003 0.000 0.361 1022 R C -0.266 176.014 176.300 -0.034 0.000 1.072 1022 R CA -0.237 55.782 56.100 -0.135 0.000 1.089 1022 R CB 0.054 30.198 30.300 -0.259 0.000 1.343 1022 R HN 0.321 nan 8.270 nan 0.000 0.571 1023 K N -0.481 119.902 120.400 -0.029 0.000 3.088 1023 K HA -0.203 4.115 4.320 -0.003 0.000 0.273 1023 K C -0.567 176.024 176.600 -0.015 0.000 1.111 1023 K CA 0.491 56.774 56.287 -0.006 0.000 0.803 1023 K CB -1.994 30.507 32.500 0.003 0.000 1.226 1023 K HN 0.248 nan 8.250 nan 0.000 0.485 1024 C N 0.760 120.040 119.300 -0.032 0.000 2.350 1024 C HA 0.554 5.012 4.460 -0.003 0.000 0.348 1024 C C 0.626 175.621 174.990 0.008 0.000 1.260 1024 C CA -0.622 58.374 59.018 -0.036 0.000 1.966 1024 C CB 0.029 27.726 27.740 -0.071 0.000 2.380 1024 C HN 0.278 nan 8.230 nan 0.000 0.535 1025 I N 4.672 125.253 120.570 0.017 0.000 2.411 1025 I HA 0.178 4.346 4.170 -0.003 0.000 0.284 1025 I C 1.272 177.439 176.117 0.083 0.000 1.012 1025 I CA -0.345 61.008 61.300 0.088 0.000 1.119 1025 I CB 0.897 38.956 38.000 0.098 0.000 1.261 1025 I HN 0.811 nan 8.210 nan 0.000 0.448 1026 H N 7.310 126.415 119.070 0.058 0.000 2.290 1026 H HA -0.105 4.449 4.556 -0.003 0.000 0.298 1026 H C 1.159 176.516 175.328 0.048 0.000 1.087 1026 H CA 2.310 58.382 56.048 0.041 0.000 1.291 1026 H CB 0.441 30.242 29.762 0.065 0.000 1.369 1026 H HN 0.636 nan 8.280 nan 0.000 0.492 1027 R N -1.095 119.630 120.500 0.374 0.000 3.749 1027 R HA -0.197 4.141 4.340 -0.003 0.000 0.476 1027 R C -0.323 176.213 176.300 0.394 0.000 0.814 1027 R CA 1.353 57.653 56.100 0.334 0.000 1.494 1027 R CB -1.565 28.696 30.300 -0.065 0.000 2.164 1027 R HN 0.391 nan 8.270 nan 0.000 0.473 1028 D N 0.167 120.887 120.400 0.534 0.000 3.256 1028 D HA 0.174 4.812 4.640 -0.003 0.000 0.332 1028 D C -1.289 174.992 176.300 -0.031 0.000 1.327 1028 D CA -0.428 53.743 54.000 0.287 0.000 0.735 1028 D CB 0.459 41.396 40.800 0.228 0.000 1.280 1028 D HN 0.057 nan 8.370 nan 0.000 0.572 1029 L N 1.672 122.804 121.223 -0.152 0.000 2.361 1029 L HA 0.738 5.076 4.340 -0.003 0.000 0.278 1029 L C -0.532 176.329 176.870 -0.015 0.000 1.113 1029 L CA 0.282 54.938 54.840 -0.307 0.000 0.849 1029 L CB 0.449 42.493 42.059 -0.025 0.000 1.155 1029 L HN 0.280 nan 8.230 nan 0.000 0.452 1030 A N 3.876 126.652 122.820 -0.073 0.000 2.597 1030 A HA 0.671 4.989 4.320 -0.003 0.000 0.292 1030 A C 0.526 178.156 177.584 0.077 0.000 1.057 1030 A CA -0.162 51.884 52.037 0.013 0.000 0.674 1030 A CB 0.280 18.866 19.000 -0.689 0.000 1.278 1030 A HN 1.058 nan 8.150 nan 0.000 0.416 1031 A N 0.831 123.779 122.820 0.213 0.000 1.948 1031 A HA -0.204 4.114 4.320 -0.003 0.000 0.220 1031 A C 1.961 179.600 177.584 0.091 0.000 1.177 1031 A CA 2.264 54.391 52.037 0.150 0.000 0.636 1031 A CB -0.698 18.419 19.000 0.195 0.000 0.815 1031 A HN 1.167 nan 8.150 nan 0.000 0.449 1032 R N -0.955 119.580 120.500 0.058 0.000 2.193 1032 R HA -0.035 4.304 4.340 -0.003 0.000 0.229 1032 R C 0.344 176.730 176.300 0.143 0.000 1.110 1032 R CA 1.491 57.619 56.100 0.048 0.000 0.988 1032 R CB -0.472 29.803 30.300 -0.040 0.000 0.871 1032 R HN 0.344 nan 8.270 nan 0.000 0.458 1033 N N 0.773 119.538 118.700 0.108 0.000 2.279 1033 N HA 0.160 4.899 4.740 -0.003 0.000 0.226 1033 N C -0.818 174.742 175.510 0.083 0.000 1.126 1033 N CA 0.113 53.257 53.050 0.157 0.000 0.846 1033 N CB 0.634 39.193 38.487 0.119 0.000 1.050 1033 N HN 0.150 nan 8.380 nan 0.000 0.502 1034 I N 1.653 122.268 120.570 0.075 0.000 2.418 1034 I HA 0.367 4.535 4.170 -0.003 0.000 0.287 1034 I C 0.062 176.183 176.117 0.006 0.000 1.008 1034 I CA -0.569 60.745 61.300 0.022 0.000 1.104 1034 I CB 1.518 39.522 38.000 0.008 0.000 1.264 1034 I HN -0.239 nan 8.210 nan 0.000 0.438 1035 L N 5.917 127.123 121.223 -0.029 0.000 2.334 1035 L HA 0.545 4.883 4.340 -0.003 0.000 0.275 1035 L C -0.537 176.269 176.870 -0.108 0.000 1.036 1035 L CA -0.952 53.858 54.840 -0.050 0.000 0.807 1035 L CB 2.109 44.129 42.059 -0.066 0.000 1.231 1035 L HN 0.348 nan 8.230 nan 0.000 0.438 1036 L N 1.572 122.721 121.223 -0.124 0.000 2.325 1036 L HA 0.557 4.895 4.340 -0.003 0.000 0.281 1036 L C -0.256 176.615 176.870 0.002 0.000 1.004 1036 L CA 0.474 55.205 54.840 -0.183 0.000 0.823 1036 L CB 1.630 43.427 42.059 -0.438 0.000 1.236 1036 L HN 0.553 nan 8.230 nan 0.000 0.415 1037 S N 2.173 117.879 115.700 0.010 0.000 2.776 1037 S HA 0.539 5.007 4.470 -0.003 0.000 0.306 1037 S C -0.613 174.103 174.600 0.194 0.000 1.114 1037 S CA -0.793 57.486 58.200 0.131 0.000 0.973 1037 S CB 0.954 64.175 63.200 0.036 0.000 1.250 1037 S HN 0.623 nan 8.310 nan 0.000 0.549 1038 E N 1.456 121.795 120.200 0.232 0.000 2.461 1038 E HA -0.000 4.348 4.350 -0.003 0.000 0.263 1038 E C -0.154 176.496 176.600 0.083 0.000 1.143 1038 E CA 0.390 56.919 56.400 0.216 0.000 0.994 1038 E CB 0.068 29.864 29.700 0.160 0.000 0.973 1038 E HN 0.529 nan 8.360 nan 0.000 0.457 1039 K N 1.177 121.614 120.400 0.062 0.000 3.012 1039 K HA -0.294 4.024 4.320 -0.003 0.000 0.259 1039 K C -0.667 175.947 176.600 0.024 0.000 0.989 1039 K CA 0.940 57.247 56.287 0.034 0.000 0.728 1039 K CB -1.661 30.861 32.500 0.037 0.000 1.260 1039 K HN 0.658 nan 8.250 nan 0.000 0.480 1040 N N -1.456 117.244 118.700 -0.000 0.000 2.714 1040 N HA -0.184 4.554 4.740 -0.003 0.000 0.253 1040 N C -1.055 174.527 175.510 0.121 0.000 1.024 1040 N CA 0.903 54.007 53.050 0.090 0.000 0.726 1040 N CB -0.478 38.120 38.487 0.184 0.000 0.908 1040 N HN 0.116 nan 8.380 nan 0.000 0.542 1041 V N 0.907 120.842 119.914 0.034 0.000 2.334 1041 V HA 0.452 4.570 4.120 -0.003 0.000 0.281 1041 V C 0.661 176.747 176.094 -0.014 0.000 1.016 1041 V CA -0.896 61.425 62.300 0.036 0.000 0.832 1041 V CB 1.386 33.221 31.823 0.020 0.000 0.999 1041 V HN 0.198 nan 8.190 nan 0.000 0.439 1042 V N 3.285 123.198 119.914 -0.002 0.000 2.863 1042 V HA 0.713 4.831 4.120 -0.003 0.000 0.307 1042 V C -0.306 175.767 176.094 -0.035 0.000 1.061 1042 V CA -0.837 61.423 62.300 -0.066 0.000 1.024 1042 V CB 1.356 33.128 31.823 -0.085 0.000 1.049 1042 V HN 0.835 nan 8.190 nan 0.000 0.471 1043 K N 2.984 123.354 120.400 -0.051 0.000 2.507 1043 K HA 0.602 4.920 4.320 -0.003 0.000 0.251 1043 K C -1.206 175.372 176.600 -0.038 0.000 0.943 1043 K CA -0.571 55.689 56.287 -0.044 0.000 0.794 1043 K CB 2.421 34.888 32.500 -0.055 0.000 1.188 1043 K HN 0.669 nan 8.250 nan 0.000 0.428 1044 I N 3.684 124.238 120.570 -0.026 0.000 2.517 1044 I HA 0.046 4.214 4.170 -0.003 0.000 0.285 1044 I C 0.683 176.798 176.117 -0.005 0.000 1.106 1044 I CA -0.170 61.133 61.300 0.004 0.000 1.402 1044 I CB -0.070 37.944 38.000 0.022 0.000 1.399 1044 I HN 0.746 nan 8.210 nan 0.000 0.535 1045 C N 3.566 122.863 119.300 -0.005 0.000 3.277 1045 C HA 0.802 5.260 4.460 -0.003 0.000 0.367 1045 C C -0.924 174.041 174.990 -0.041 0.000 1.949 1045 C CA -0.588 58.367 59.018 -0.105 0.000 1.428 1045 C CB 1.957 29.535 27.740 -0.269 0.000 2.409 1045 C HN 0.756 nan 8.230 nan 0.000 0.460 1046 D N -0.521 119.742 120.400 -0.228 0.000 2.738 1046 D HA 0.523 5.161 4.640 -0.003 0.000 0.218 1046 D C -1.216 174.940 176.300 -0.240 0.000 1.345 1046 D CA -0.195 53.724 54.000 -0.135 0.000 0.943 1046 D CB 0.954 41.627 40.800 -0.213 0.000 1.514 1046 D HN 0.429 nan 8.370 nan 0.000 0.585 1068 P HA 0.028 nan 4.420 nan 0.000 0.236 1068 P C 1.383 178.909 177.300 0.376 0.000 1.177 1068 P CA 0.599 63.857 63.100 0.264 0.000 0.773 1068 P CB 0.536 32.315 31.700 0.131 0.000 0.878 1069 L N 0.093 121.452 121.223 0.226 0.000 2.187 1069 L HA -0.134 4.204 4.340 -0.003 0.000 0.213 1069 L C 2.303 179.312 176.870 0.232 0.000 1.100 1069 L CA 1.467 56.403 54.840 0.159 0.000 0.765 1069 L CB -0.843 41.240 42.059 0.040 0.000 0.904 1069 L HN 0.010 nan 8.230 nan 0.000 0.437 1070 K N -0.982 119.569 120.400 0.251 0.000 2.515 1070 K HA -0.130 4.188 4.320 -0.003 0.000 0.196 1070 K C 1.467 178.175 176.600 0.180 0.000 1.038 1070 K CA 0.841 57.203 56.287 0.126 0.000 0.967 1070 K CB 0.039 32.447 32.500 -0.153 0.000 0.780 1070 K HN 0.491 nan 8.250 nan 0.000 0.483 1071 W N 0.141 121.616 121.300 0.292 0.000 2.868 1071 W HA 0.255 4.913 4.660 -0.003 0.000 0.320 1071 W C 0.227 176.981 176.519 0.390 0.000 1.076 1071 W CA -0.489 57.073 57.345 0.361 0.000 1.576 1071 W CB 0.346 29.971 29.460 0.276 0.000 1.030 1071 W HN -0.040 nan 8.180 nan 0.000 0.558 1072 M N 0.890 120.739 119.600 0.416 0.000 2.233 1072 M HA 0.354 4.832 4.480 -0.003 0.000 0.350 1072 M C 0.604 176.733 176.300 -0.285 0.000 1.176 1072 M CA -0.051 55.319 55.300 0.115 0.000 1.150 1072 M CB 1.030 33.636 32.600 0.009 0.000 1.530 1072 M HN -0.261 nan 8.290 nan 0.000 0.459 1073 A N 4.302 126.749 122.820 -0.621 0.000 2.351 1073 A HA 0.372 4.690 4.320 -0.003 0.000 0.257 1073 A C -1.861 175.208 177.584 -0.860 0.000 1.087 1073 A CA -1.398 49.808 52.037 -1.384 0.000 0.798 1073 A CB -0.253 18.299 19.000 -0.748 0.000 1.033 1073 A HN 0.614 nan 8.150 nan 0.000 0.488 1074 P HA -0.256 nan 4.420 nan 0.000 0.215 1074 P C 1.395 178.602 177.300 -0.155 0.000 1.163 1074 P CA 1.922 64.800 63.100 -0.370 0.000 0.894 1074 P CB 0.050 31.600 31.700 -0.251 0.000 0.791 1075 E N -0.992 119.100 120.200 -0.179 0.000 2.153 1075 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 1075 E C 1.462 177.959 176.600 -0.171 0.000 0.988 1075 E CA 1.697 58.041 56.400 -0.094 0.000 0.811 1075 E CB -1.712 27.939 29.700 -0.081 0.000 0.746 1075 E HN 0.183 nan 8.360 nan 0.000 0.466 1076 T N 1.563 115.935 114.554 -0.305 0.000 2.904 1076 T HA 0.050 4.398 4.350 -0.003 0.000 0.267 1076 T C 2.046 176.523 174.700 -0.371 0.000 1.059 1076 T CA 0.965 62.808 62.100 -0.428 0.000 1.137 1076 T CB -0.068 68.460 68.868 -0.567 0.000 0.879 1076 T HN 0.153 nan 8.240 nan 0.000 0.467 1077 I N -0.035 120.294 120.570 -0.402 0.000 2.235 1077 I HA -0.036 4.132 4.170 -0.003 0.000 0.241 1077 I C 1.745 177.562 176.117 -0.500 0.000 1.085 1077 I CA 1.385 62.383 61.300 -0.504 0.000 1.378 1077 I CB -0.252 37.292 38.000 -0.760 0.000 1.076 1077 I HN 0.179 nan 8.210 nan 0.000 0.415 1078 F N 0.551 120.425 119.950 -0.127 0.000 2.558 1078 F HA -0.078 4.447 4.527 -0.003 0.000 0.298 1078 F C 1.674 177.430 175.800 -0.075 0.000 1.119 1078 F CA 0.756 58.701 58.000 -0.092 0.000 1.451 1078 F CB -0.250 38.692 39.000 -0.097 0.000 1.091 1078 F HN 0.119 nan 8.300 nan 0.000 0.563 1079 D N -1.151 119.276 120.400 0.043 0.000 2.498 1079 D HA 0.128 4.766 4.640 -0.003 0.000 0.223 1079 D C 0.899 177.189 176.300 -0.016 0.000 1.125 1079 D CA 0.044 54.056 54.000 0.019 0.000 0.835 1079 D CB 0.281 41.089 40.800 0.014 0.000 1.086 1079 D HN 0.039 nan 8.370 nan 0.000 0.510 1080 R N 0.083 120.538 120.500 -0.074 0.000 3.936 1080 R HA -0.120 4.218 4.340 -0.003 0.000 0.366 1080 R C -0.738 175.540 176.300 -0.037 0.000 1.158 1080 R CA 0.111 56.181 56.100 -0.049 0.000 0.969 1080 R CB -1.722 28.601 30.300 0.040 0.000 1.504 1080 R HN 0.020 nan 8.270 nan 0.000 0.538 1081 V N 1.985 121.834 119.914 -0.109 0.000 2.368 1081 V HA 0.197 4.315 4.120 -0.003 0.000 0.266 1081 V C 0.001 176.017 176.094 -0.131 0.000 1.045 1081 V CA 0.025 62.297 62.300 -0.047 0.000 0.899 1081 V CB 0.467 32.273 31.823 -0.029 0.000 1.006 1081 V HN 0.046 nan 8.190 nan 0.000 0.470 1082 Y N 3.718 124.032 120.300 0.024 0.000 2.385 1082 Y HA 0.544 5.092 4.550 -0.003 0.000 0.341 1082 Y C 0.926 176.857 175.900 0.052 0.000 0.965 1082 Y CA -0.391 57.736 58.100 0.044 0.000 1.180 1082 Y CB 1.582 40.070 38.460 0.046 0.000 1.139 1082 Y HN 0.767 nan 8.280 nan 0.000 0.502 1083 T N -1.207 113.449 114.554 0.170 0.000 2.888 1083 T HA 0.479 4.827 4.350 -0.003 0.000 0.288 1083 T C 0.978 175.779 174.700 0.168 0.000 1.063 1083 T CA -0.792 61.391 62.100 0.139 0.000 1.010 1083 T CB 0.924 69.844 68.868 0.087 0.000 1.214 1083 T HN 0.503 nan 8.240 nan 0.000 0.533 1084 I N 0.560 121.219 120.570 0.147 0.000 2.286 1084 I HA -0.197 3.971 4.170 -0.003 0.000 0.248 1084 I C 2.603 178.827 176.117 0.178 0.000 1.115 1084 I CA 1.389 62.805 61.300 0.193 0.000 1.392 1084 I CB -0.429 37.670 38.000 0.164 0.000 1.065 1084 I HN 0.676 nan 8.210 nan 0.000 0.418 1085 Q N 0.471 120.336 119.800 0.107 0.000 2.291 1085 Q HA -0.136 4.202 4.340 -0.003 0.000 0.205 1085 Q C 2.296 178.396 176.000 0.166 0.000 0.970 1085 Q CA 1.667 57.517 55.803 0.079 0.000 0.876 1085 Q CB -0.282 28.489 28.738 0.055 0.000 0.935 1085 Q HN 0.581 nan 8.270 nan 0.000 0.455 1086 S N -0.003 115.804 115.700 0.180 0.000 2.453 1086 S HA -0.117 4.351 4.470 -0.003 0.000 0.231 1086 S C 1.225 176.030 174.600 0.342 0.000 1.005 1086 S CA 0.973 59.296 58.200 0.205 0.000 0.949 1086 S CB -0.003 63.251 63.200 0.090 0.000 0.774 1086 S HN 0.186 nan 8.310 nan 0.000 0.510 1087 D N 1.477 122.091 120.400 0.355 0.000 2.194 1087 D HA 0.058 4.696 4.640 -0.003 0.000 0.204 1087 D C 2.023 178.636 176.300 0.523 0.000 0.964 1087 D CA 0.661 54.944 54.000 0.471 0.000 0.846 1087 D CB -0.234 40.885 40.800 0.531 0.000 0.962 1087 D HN 0.321 nan 8.370 nan 0.000 0.490 1088 V N 1.048 121.118 119.914 0.260 0.000 2.490 1088 V HA -0.182 3.936 4.120 -0.003 0.000 0.250 1088 V C 2.162 178.459 176.094 0.338 0.000 1.061 1088 V CA 1.071 63.398 62.300 0.045 0.000 1.064 1088 V CB -0.432 31.237 31.823 -0.257 0.000 0.670 1088 V HN 0.399 nan 8.190 nan 0.000 0.461 1089 W N 1.267 122.719 121.300 0.252 0.000 2.355 1089 W HA -0.194 4.464 4.660 -0.003 0.000 0.309 1089 W C 2.428 179.229 176.519 0.471 0.000 1.206 1089 W CA 2.043 59.611 57.345 0.372 0.000 1.284 1089 W CB -0.519 29.117 29.460 0.292 0.000 1.145 1089 W HN 0.338 nan 8.180 nan 0.000 0.502 1090 S N 0.807 116.943 115.700 0.728 0.000 2.382 1090 S HA -0.227 4.241 4.470 -0.003 0.000 0.228 1090 S C 1.540 176.468 174.600 0.546 0.000 1.027 1090 S CA 1.522 60.121 58.200 0.664 0.000 0.991 1090 S CB -1.066 62.495 63.200 0.601 0.000 0.823 1090 S HN 0.324 nan 8.310 nan 0.000 0.469 1091 F N 2.730 122.912 119.950 0.386 0.000 2.216 1091 F HA -0.015 4.510 4.527 -0.003 0.000 0.300 1091 F C 2.159 178.095 175.800 0.227 0.000 1.085 1091 F CA 1.016 59.214 58.000 0.330 0.000 1.326 1091 F CB -0.840 38.404 39.000 0.407 0.000 1.027 1091 F HN 0.207 nan 8.300 nan 0.000 0.497 1092 G N -0.182 108.716 108.800 0.164 0.000 2.404 1092 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.215 1092 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.215 1092 G C 1.737 176.739 174.900 0.170 0.000 1.174 1092 G CA 1.101 46.091 45.100 -0.184 0.000 0.780 1092 G HN 0.315 nan 8.290 nan 0.000 0.537 1093 V N 0.800 120.995 119.914 0.469 0.000 2.427 1093 V HA -0.115 4.003 4.120 -0.003 0.000 0.248 1093 V C 2.665 178.950 176.094 0.318 0.000 1.051 1093 V CA 1.555 64.066 62.300 0.352 0.000 1.048 1093 V CB -0.362 31.506 31.823 0.076 0.000 0.666 1093 V HN 0.366 nan 8.190 nan 0.000 0.456 1094 L N -0.265 121.129 121.223 0.286 0.000 2.046 1094 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 1094 L C 2.198 179.137 176.870 0.115 0.000 1.077 1094 L CA 1.855 56.831 54.840 0.227 0.000 0.747 1094 L CB -0.524 41.608 42.059 0.121 0.000 0.896 1094 L HN 0.189 nan 8.230 nan 0.000 0.432 1095 L N -1.858 119.338 121.223 -0.045 0.000 2.042 1095 L HA -0.265 4.073 4.340 -0.003 0.000 0.210 1095 L C 2.449 179.491 176.870 0.287 0.000 1.076 1095 L CA 1.981 56.847 54.840 0.043 0.000 0.749 1095 L CB -0.834 41.140 42.059 -0.142 0.000 0.893 1095 L HN 0.530 nan 8.230 nan 0.000 0.432 1096 W N 1.291 122.659 121.300 0.113 0.000 2.358 1096 W HA -0.192 4.466 4.660 -0.003 0.000 0.303 1096 W C 2.451 179.059 176.519 0.148 0.000 1.208 1096 W CA 1.628 59.075 57.345 0.169 0.000 1.274 1096 W CB 0.033 29.617 29.460 0.207 0.000 1.138 1096 W HN 0.098 nan 8.180 nan 0.000 0.515 1097 E N 0.088 120.529 120.200 0.401 0.000 2.051 1097 E HA -0.259 4.089 4.350 -0.003 0.000 0.192 1097 E C 2.153 178.758 176.600 0.008 0.000 0.991 1097 E CA 1.884 58.429 56.400 0.242 0.000 0.799 1097 E CB -0.529 29.371 29.700 0.333 0.000 0.748 1097 E HN 0.331 nan 8.360 nan 0.000 0.449 1098 I N 0.223 120.813 120.570 0.032 0.000 2.127 1098 I HA -0.269 3.899 4.170 -0.003 0.000 0.241 1098 I C 1.569 177.477 176.117 -0.349 0.000 1.075 1098 I CA 1.282 62.507 61.300 -0.126 0.000 1.334 1098 I CB -0.161 37.775 38.000 -0.106 0.000 1.040 1098 I HN 0.056 nan 8.210 nan 0.000 0.405 1099 F N 0.373 120.242 119.950 -0.136 0.000 2.769 1099 F HA -0.008 4.517 4.527 -0.003 0.000 0.304 1099 F C 1.920 177.568 175.800 -0.254 0.000 1.158 1099 F CA 0.250 58.152 58.000 -0.163 0.000 1.398 1099 F CB -0.255 38.679 39.000 -0.110 0.000 1.094 1099 F HN 0.082 nan 8.300 nan 0.000 0.553 1100 S N -1.260 114.255 115.700 -0.308 0.000 2.701 1100 S HA 0.220 4.688 4.470 -0.003 0.000 0.242 1100 S C 0.527 174.977 174.600 -0.251 0.000 1.025 1100 S CA -0.263 57.726 58.200 -0.352 0.000 1.016 1100 S CB -0.411 62.246 63.200 -0.904 0.000 0.977 1100 S HN 0.251 nan 8.310 nan 0.000 0.546 1101 L N 1.302 122.307 121.223 -0.365 0.000 3.677 1101 L HA -0.225 4.113 4.340 -0.003 0.000 0.464 1101 L C 1.129 177.869 176.870 -0.217 0.000 1.278 1101 L CA 0.432 55.028 54.840 -0.408 0.000 0.806 1101 L CB -1.987 39.653 42.059 -0.699 0.000 1.610 1101 L HN 0.822 nan 8.230 nan 0.000 0.867 1102 G N -1.601 107.126 108.800 -0.121 0.000 2.132 1102 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.234 1102 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.234 1102 G C 0.465 175.390 174.900 0.043 0.000 0.989 1102 G CA 0.174 45.264 45.100 -0.016 0.000 0.676 1102 G HN 1.297 nan 8.290 nan 0.000 0.522 1103 A N -0.245 122.591 122.820 0.026 0.000 2.366 1103 A HA 0.751 5.070 4.320 -0.003 0.000 0.250 1103 A C 0.983 178.755 177.584 0.314 0.000 1.099 1103 A CA 0.983 53.099 52.037 0.132 0.000 0.794 1103 A CB 0.658 19.694 19.000 0.059 0.000 1.056 1103 A HN 1.641 nan 8.150 nan 0.000 0.499 1104 S N 1.392 117.276 115.700 0.305 0.000 2.457 1104 S HA 0.533 5.001 4.470 -0.003 0.000 0.289 1104 S C -2.377 172.327 174.600 0.173 0.000 1.163 1104 S CA -1.661 56.687 58.200 0.246 0.000 1.078 1104 S CB 0.512 63.809 63.200 0.162 0.000 0.987 1104 S HN 0.550 nan 8.310 nan 0.000 0.482 1105 P HA 0.052 nan 4.420 nan 0.000 0.268 1105 P C -0.864 176.142 177.300 -0.489 0.000 1.208 1105 P CA 0.253 62.906 63.100 -0.745 0.000 0.777 1105 P CB -0.126 31.040 31.700 -0.890 0.000 0.875 1106 Y N -1.406 118.529 120.300 -0.609 0.000 3.125 1106 Y HA -0.153 4.395 4.550 -0.003 0.000 0.200 1106 Y C -1.424 174.373 175.900 -0.172 0.000 1.373 1106 Y CA -0.166 57.744 58.100 -0.317 0.000 1.180 1106 Y CB -2.783 35.547 38.460 -0.215 0.000 1.381 1106 Y HN 0.414 nan 8.280 nan 0.000 0.501 1107 P HA 0.167 nan 4.420 nan 0.000 0.263 1107 P C 1.254 178.583 177.300 0.047 0.000 1.195 1107 P CA 1.862 64.991 63.100 0.049 0.000 0.762 1107 P CB 1.293 33.057 31.700 0.107 0.000 0.799 1108 G N 2.472 111.292 108.800 0.035 0.000 2.579 1108 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.222 1108 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.222 1108 G C 0.079 174.988 174.900 0.016 0.000 1.201 1108 G CA 0.067 45.183 45.100 0.027 0.000 0.710 1108 G HN 0.560 nan 8.290 nan 0.000 0.516 1109 V N 2.669 122.599 119.914 0.028 0.000 2.720 1109 V HA 0.264 4.382 4.120 -0.003 0.000 0.307 1109 V C 0.988 177.046 176.094 -0.061 0.000 1.071 1109 V CA 1.134 63.444 62.300 0.016 0.000 1.199 1109 V CB 1.258 33.127 31.823 0.076 0.000 0.900 1109 V HN 0.619 nan 8.190 nan 0.000 0.494 1110 K N 4.682 125.051 120.400 -0.053 0.000 2.172 1110 K HA 0.353 4.671 4.320 -0.003 0.000 0.276 1110 K C -0.452 176.047 176.600 -0.168 0.000 1.013 1110 K CA -0.893 55.340 56.287 -0.089 0.000 0.913 1110 K CB 0.797 33.273 32.500 -0.039 0.000 1.055 1110 K HN 0.490 nan 8.250 nan 0.000 0.461 1111 I N 6.172 126.580 120.570 -0.270 0.000 2.357 1111 I HA 0.021 4.189 4.170 -0.003 0.000 0.300 1111 I C 0.054 176.090 176.117 -0.135 0.000 1.159 1111 I CA 0.157 61.210 61.300 -0.411 0.000 1.339 1111 I CB -1.262 36.469 38.000 -0.448 0.000 1.458 1111 I HN 0.706 nan 8.210 nan 0.000 0.577 1112 D N 4.178 124.580 120.400 0.003 0.000 2.837 1112 D HA 0.233 4.871 4.640 -0.003 0.000 0.294 1112 D C 0.702 177.062 176.300 0.100 0.000 1.158 1112 D CA -0.570 53.456 54.000 0.042 0.000 1.073 1112 D CB 0.706 41.521 40.800 0.025 0.000 1.419 1112 D HN 0.130 nan 8.370 nan 0.000 0.584 1113 E N -0.104 120.138 120.200 0.069 0.000 2.065 1113 E HA -0.213 4.135 4.350 -0.003 0.000 0.201 1113 E C 1.485 178.132 176.600 0.079 0.000 1.016 1113 E CA 1.379 57.825 56.400 0.076 0.000 0.818 1113 E CB -0.074 29.657 29.700 0.052 0.000 0.749 1113 E HN 0.465 nan 8.360 nan 0.000 0.453 1114 E N 0.510 120.748 120.200 0.064 0.000 2.058 1114 E HA -0.182 4.166 4.350 -0.003 0.000 0.194 1114 E C 1.886 178.510 176.600 0.039 0.000 0.997 1114 E CA 0.658 57.084 56.400 0.043 0.000 0.801 1114 E CB -0.641 29.082 29.700 0.038 0.000 0.746 1114 E HN 0.263 nan 8.360 nan 0.000 0.450 1115 F N 1.516 121.426 119.950 -0.068 0.000 2.043 1115 F HA -0.308 4.217 4.527 -0.003 0.000 0.297 1115 F C 2.487 178.221 175.800 -0.110 0.000 1.121 1115 F CA 1.758 59.681 58.000 -0.130 0.000 1.199 1115 F CB -0.708 38.181 39.000 -0.186 0.000 0.968 1115 F HN 0.013 nan 8.300 nan 0.000 0.478 1116 C N 1.190 120.435 119.300 -0.092 0.000 2.413 1116 C HA -0.171 4.287 4.460 -0.003 0.000 0.276 1116 C C 2.900 177.917 174.990 0.046 0.000 1.248 1116 C CA 1.323 60.275 59.018 -0.109 0.000 1.742 1116 C CB -1.394 26.377 27.740 0.052 0.000 2.017 1116 C HN 0.519 nan 8.230 nan 0.000 0.481 1117 R N 0.874 121.402 120.500 0.047 0.000 2.083 1117 R HA -0.141 4.197 4.340 -0.003 0.000 0.237 1117 R C 2.480 178.734 176.300 -0.077 0.000 1.137 1117 R CA 1.589 57.687 56.100 -0.004 0.000 0.951 1117 R CB -0.296 29.996 30.300 -0.014 0.000 0.851 1117 R HN 0.571 nan 8.270 nan 0.000 0.434 1118 R N 0.129 120.555 120.500 -0.123 0.000 2.081 1118 R HA -0.142 4.196 4.340 -0.003 0.000 0.235 1118 R C 2.400 178.599 176.300 -0.168 0.000 1.131 1118 R CA 1.119 57.138 56.100 -0.136 0.000 0.960 1118 R CB -0.507 29.711 30.300 -0.137 0.000 0.856 1118 R HN 0.175 nan 8.270 nan 0.000 0.436 1119 L N 1.799 122.843 121.223 -0.298 0.000 2.012 1119 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 1119 L C 2.404 179.223 176.870 -0.085 0.000 1.073 1119 L CA 1.824 56.506 54.840 -0.264 0.000 0.748 1119 L CB -0.400 41.354 42.059 -0.509 0.000 0.891 1119 L HN 0.027 nan 8.230 nan 0.000 0.431 1120 K N -0.467 119.908 120.400 -0.041 0.000 2.026 1120 K HA -0.222 4.096 4.320 -0.003 0.000 0.208 1120 K C 1.897 178.458 176.600 -0.066 0.000 1.048 1120 K CA 1.890 58.158 56.287 -0.032 0.000 0.929 1120 K CB -0.180 32.224 32.500 -0.161 0.000 0.713 1120 K HN 0.388 nan 8.250 nan 0.000 0.439 1121 E N -1.448 118.705 120.200 -0.078 0.000 2.515 1121 E HA -0.064 4.284 4.350 -0.003 0.000 0.201 1121 E C 0.722 177.300 176.600 -0.036 0.000 1.071 1121 E CA 0.501 56.864 56.400 -0.063 0.000 0.880 1121 E CB 0.222 29.882 29.700 -0.066 0.000 0.828 1121 E HN 0.683 nan 8.360 nan 0.000 0.540 1122 G N 0.329 109.119 108.800 -0.018 0.000 2.316 1122 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.203 1122 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.203 1122 G C 0.541 175.445 174.900 0.007 0.000 0.999 1122 G CA -0.025 45.077 45.100 0.004 0.000 0.649 1122 G HN 0.242 nan 8.290 nan 0.000 0.489 1123 T N 3.331 117.875 114.554 -0.018 0.000 2.946 1123 T HA 0.487 4.836 4.350 -0.003 0.000 0.311 1123 T C 0.385 175.076 174.700 -0.015 0.000 1.063 1123 T CA 0.407 62.498 62.100 -0.015 0.000 1.139 1123 T CB 0.715 69.559 68.868 -0.039 0.000 0.994 1123 T HN 0.434 nan 8.240 nan 0.000 0.547 1124 R N 1.727 122.230 120.500 0.006 0.000 2.774 1124 R HA 0.402 4.740 4.340 -0.003 0.000 0.272 1124 R C -0.203 176.088 176.300 -0.015 0.000 1.000 1124 R CA -0.938 55.137 56.100 -0.041 0.000 0.906 1124 R CB 1.461 31.799 30.300 0.063 0.000 1.227 1124 R HN 0.585 nan 8.270 nan 0.000 0.468 1125 M N 1.739 121.220 119.600 -0.198 0.000 2.250 1125 M HA 0.154 4.632 4.480 -0.003 0.000 0.325 1125 M C 0.761 177.186 176.300 0.208 0.000 1.084 1125 M CA 0.744 55.943 55.300 -0.168 0.000 1.161 1125 M CB 0.339 32.536 32.600 -0.672 0.000 1.481 1125 M HN 0.178 nan 8.290 nan 0.000 0.449 1126 R N 0.645 121.257 120.500 0.186 0.000 2.546 1126 R HA 0.554 4.892 4.340 -0.003 0.000 0.266 1126 R C -0.209 176.178 176.300 0.144 0.000 1.086 1126 R CA -0.718 55.479 56.100 0.163 0.000 1.160 1126 R CB 0.523 30.864 30.300 0.068 0.000 1.138 1126 R HN 0.780 nan 8.270 nan 0.000 0.567 1127 A N 2.956 125.486 122.820 -0.482 0.000 2.511 1127 A HA 0.202 4.520 4.320 -0.003 0.000 0.242 1127 A C -1.870 175.609 177.584 -0.175 0.000 1.069 1127 A CA -0.996 50.633 52.037 -0.680 0.000 0.763 1127 A CB -0.409 17.920 19.000 -1.118 0.000 1.001 1127 A HN 0.455 nan 8.150 nan 0.000 0.498 1128 P HA 0.150 nan 4.420 nan 0.000 0.274 1128 P C -0.365 176.795 177.300 -0.235 0.000 1.231 1128 P CA -0.311 62.588 63.100 -0.335 0.000 0.790 1128 P CB 0.751 31.974 31.700 -0.796 0.000 0.951 1129 D N 0.763 121.008 120.400 -0.259 0.000 2.239 1129 D HA -0.184 4.454 4.640 -0.003 0.000 0.202 1129 D C 0.764 176.754 176.300 -0.518 0.000 0.993 1129 D CA 1.918 55.681 54.000 -0.395 0.000 0.874 1129 D CB -0.436 40.031 40.800 -0.555 0.000 0.922 1129 D HN 0.528 nan 8.370 nan 0.000 0.464 1130 Y N -0.804 119.380 120.300 -0.194 0.000 2.531 1130 Y HA 0.225 4.773 4.550 -0.003 0.000 0.249 1130 Y C 1.112 177.091 175.900 0.131 0.000 1.168 1130 Y CA -0.375 57.646 58.100 -0.132 0.000 1.226 1130 Y CB 0.176 38.411 38.460 -0.375 0.000 1.177 1130 Y HN -0.261 nan 8.280 nan 0.000 0.527 1131 T N 0.970 115.623 114.554 0.166 0.000 2.828 1131 T HA 0.345 4.693 4.350 -0.003 0.000 0.290 1131 T C 0.570 175.265 174.700 -0.008 0.000 1.019 1131 T CA -0.106 62.020 62.100 0.043 0.000 1.031 1131 T CB 0.606 69.406 68.868 -0.113 0.000 1.001 1131 T HN 0.354 nan 8.240 nan 0.000 0.531 1132 T N 1.541 116.034 114.554 -0.102 0.000 2.952 1132 T HA 0.515 4.863 4.350 -0.003 0.000 0.286 1132 T C -2.009 172.670 174.700 -0.036 0.000 1.024 1132 T CA -1.756 60.322 62.100 -0.037 0.000 1.029 1132 T CB 1.167 70.023 68.868 -0.020 0.000 1.094 1132 T HN 0.289 nan 8.240 nan 0.000 0.515 1133 P HA -0.070 nan 4.420 nan 0.000 0.215 1133 P C 1.192 178.512 177.300 0.033 0.000 1.157 1133 P CA 1.123 64.243 63.100 0.033 0.000 0.868 1133 P CB 0.057 31.774 31.700 0.029 0.000 0.788 1134 E N -1.522 118.682 120.200 0.007 0.000 2.110 1134 E HA -0.171 4.178 4.350 -0.003 0.000 0.193 1134 E C 1.936 178.524 176.600 -0.020 0.000 0.988 1134 E CA 1.112 57.523 56.400 0.019 0.000 0.804 1134 E CB -0.833 28.880 29.700 0.021 0.000 0.745 1134 E HN 0.113 nan 8.360 nan 0.000 0.458 1135 M N -0.601 118.926 119.600 -0.120 0.000 2.067 1135 M HA -0.144 4.334 4.480 -0.003 0.000 0.260 1135 M C 1.946 178.129 176.300 -0.195 0.000 1.069 1135 M CA 1.455 56.602 55.300 -0.255 0.000 1.117 1135 M CB -0.583 31.629 32.600 -0.646 0.000 1.334 1135 M HN 0.220 nan 8.290 nan 0.000 0.407 1136 Y N 0.377 120.527 120.300 -0.249 0.000 2.165 1136 Y HA -0.308 4.240 4.550 -0.003 0.000 0.286 1136 Y C 2.428 178.223 175.900 -0.175 0.000 1.155 1136 Y CA 2.422 60.409 58.100 -0.188 0.000 1.164 1136 Y CB -0.809 37.591 38.460 -0.100 0.000 0.978 1136 Y HN 0.427 nan 8.280 nan 0.000 0.513 1137 Q N -0.222 119.453 119.800 -0.209 0.000 2.084 1137 Q HA -0.146 4.192 4.340 -0.003 0.000 0.202 1137 Q C 2.168 177.995 176.000 -0.288 0.000 0.978 1137 Q CA 2.628 58.273 55.803 -0.263 0.000 0.844 1137 Q CB -0.798 27.882 28.738 -0.097 0.000 0.898 1137 Q HN 0.449 nan 8.270 nan 0.000 0.426 1138 T N 0.376 114.810 114.554 -0.200 0.000 2.803 1138 T HA -0.137 4.211 4.350 -0.003 0.000 0.269 1138 T C 1.661 176.147 174.700 -0.357 0.000 1.052 1138 T CA 1.596 63.596 62.100 -0.167 0.000 1.136 1138 T CB -0.184 68.685 68.868 0.002 0.000 0.864 1138 T HN 0.322 nan 8.240 nan 0.000 0.467 1139 M N 0.278 119.545 119.600 -0.556 0.000 2.132 1139 M HA 0.008 4.486 4.480 -0.003 0.000 0.263 1139 M C 2.089 177.603 176.300 -1.310 0.000 1.065 1139 M CA 1.480 56.142 55.300 -1.064 0.000 1.122 1139 M CB -0.507 31.447 32.600 -1.076 0.000 1.365 1139 M HN 0.214 nan 8.290 nan 0.000 0.411 1140 L N -0.348 120.380 121.223 -0.824 0.000 2.027 1140 L HA -0.220 4.118 4.340 -0.003 0.000 0.206 1140 L C 2.061 178.771 176.870 -0.268 0.000 1.074 1140 L CA 0.936 55.509 54.840 -0.444 0.000 0.745 1140 L CB -0.959 40.880 42.059 -0.366 0.000 0.898 1140 L HN 0.260 nan 8.230 nan 0.000 0.433 1141 D N -0.048 120.200 120.400 -0.252 0.000 2.116 1141 D HA -0.207 4.431 4.640 -0.003 0.000 0.193 1141 D C 2.266 178.517 176.300 -0.082 0.000 0.998 1141 D CA 1.617 55.551 54.000 -0.110 0.000 0.836 1141 D CB -0.398 40.328 40.800 -0.124 0.000 0.951 1141 D HN 0.398 nan 8.370 nan 0.000 0.449 1142 C N 0.224 119.378 119.300 -0.243 0.000 2.422 1142 C HA -0.122 4.336 4.460 -0.003 0.000 0.279 1142 C C 1.889 176.837 174.990 -0.070 0.000 1.305 1142 C CA -0.105 58.798 59.018 -0.191 0.000 1.757 1142 C CB -0.985 26.562 27.740 -0.322 0.000 1.962 1142 C HN 0.449 nan 8.230 nan 0.000 0.499 1143 W N 0.465 121.587 121.300 -0.296 0.000 3.400 1143 W HA 0.248 4.906 4.660 -0.003 0.000 0.347 1143 W C 1.095 177.629 176.519 0.024 0.000 1.218 1143 W CA -0.504 56.481 57.345 -0.601 0.000 1.837 1143 W CB -1.700 27.239 29.460 -0.868 0.000 1.067 1143 W HN 0.454 nan 8.180 nan 0.000 0.701 1144 H N 0.247 119.461 119.070 0.240 0.000 2.972 1144 H HA 0.026 4.580 4.556 -0.003 0.000 0.343 1144 H C 1.528 177.056 175.328 0.334 0.000 1.054 1144 H CA 1.638 57.821 56.048 0.224 0.000 1.412 1144 H CB 1.084 30.916 29.762 0.117 0.000 1.385 1144 H HN 0.201 nan 8.280 nan 0.000 0.600 1145 G N 4.569 113.613 108.800 0.406 0.000 2.421 1145 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.216 1145 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.216 1145 G C 0.335 175.443 174.900 0.348 0.000 1.171 1145 G CA 0.209 45.511 45.100 0.336 0.000 0.775 1145 G HN 0.562 nan 8.290 nan 0.000 0.543 1146 E N 1.032 121.518 120.200 0.477 0.000 2.129 1146 E HA 0.168 4.516 4.350 -0.003 0.000 0.283 1146 E C -1.469 175.172 176.600 0.068 0.000 1.080 1146 E CA -1.996 54.499 56.400 0.158 0.000 0.867 1146 E CB 1.527 31.250 29.700 0.039 0.000 1.056 1146 E HN 0.106 nan 8.360 nan 0.000 0.404 1147 P HA -0.204 nan 4.420 nan 0.000 0.216 1147 P C 1.392 178.688 177.300 -0.005 0.000 1.150 1147 P CA 1.457 64.597 63.100 0.067 0.000 0.843 1147 P CB 0.225 31.958 31.700 0.054 0.000 0.787 1148 S N -1.285 114.393 115.700 -0.036 0.000 2.442 1148 S HA -0.175 4.294 4.470 -0.003 0.000 0.236 1148 S C 1.791 176.314 174.600 -0.129 0.000 1.007 1148 S CA 0.907 59.069 58.200 -0.063 0.000 0.965 1148 S CB -0.992 62.179 63.200 -0.048 0.000 0.773 1148 S HN 0.107 nan 8.310 nan 0.000 0.504 1149 Q N 0.854 120.504 119.800 -0.250 0.000 2.424 1149 Q HA 0.249 4.587 4.340 -0.003 0.000 0.204 1149 Q C 0.445 176.256 176.000 -0.314 0.000 0.933 1149 Q CA 0.294 55.832 55.803 -0.442 0.000 0.929 1149 Q CB -0.105 27.929 28.738 -1.174 0.000 1.037 1149 Q HN 0.646 nan 8.270 nan 0.000 0.511 1150 R N 2.001 122.409 120.500 -0.154 0.000 2.594 1150 R HA 0.167 4.505 4.340 -0.003 0.000 0.272 1150 R C -1.965 174.282 176.300 -0.089 0.000 1.074 1150 R CA -1.284 54.787 56.100 -0.048 0.000 1.105 1150 R CB -0.213 30.110 30.300 0.037 0.000 1.008 1150 R HN 0.031 nan 8.270 nan 0.000 0.472 1151 P HA -0.009 nan 4.420 nan 0.000 0.274 1151 P C -0.454 176.746 177.300 -0.168 0.000 1.260 1151 P CA -0.229 62.803 63.100 -0.114 0.000 0.793 1151 P CB 0.505 32.143 31.700 -0.103 0.000 1.048 1152 T N -3.426 111.039 114.554 -0.148 0.000 2.952 1152 T HA 0.358 4.706 4.350 -0.003 0.000 0.286 1152 T C 1.037 175.616 174.700 -0.203 0.000 1.024 1152 T CA -0.465 61.524 62.100 -0.186 0.000 1.029 1152 T CB 0.274 69.103 68.868 -0.066 0.000 1.094 1152 T HN 0.064 nan 8.240 nan 0.000 0.515 1153 F N 0.961 120.872 119.950 -0.065 0.000 2.161 1153 F HA -0.048 4.477 4.527 -0.003 0.000 0.300 1153 F C 2.988 178.746 175.800 -0.070 0.000 1.089 1153 F CA 1.452 59.376 58.000 -0.127 0.000 1.282 1153 F CB -1.008 37.908 39.000 -0.140 0.000 1.010 1153 F HN 0.582 nan 8.300 nan 0.000 0.485 1154 S N -0.363 115.415 115.700 0.130 0.000 2.368 1154 S HA -0.202 4.266 4.470 -0.003 0.000 0.225 1154 S C 1.868 176.518 174.600 0.083 0.000 1.030 1154 S CA 1.481 59.739 58.200 0.097 0.000 0.999 1154 S CB -0.401 62.842 63.200 0.073 0.000 0.844 1154 S HN 0.486 nan 8.310 nan 0.000 0.459 1155 E N 0.986 121.215 120.200 0.047 0.000 2.106 1155 E HA -0.024 4.324 4.350 -0.003 0.000 0.192 1155 E C 2.014 178.669 176.600 0.092 0.000 0.984 1155 E CA 0.722 57.149 56.400 0.045 0.000 0.806 1155 E CB -0.284 29.411 29.700 -0.008 0.000 0.750 1155 E HN 0.403 nan 8.360 nan 0.000 0.458 1156 L N 0.592 121.859 121.223 0.072 0.000 2.083 1156 L HA -0.176 4.162 4.340 -0.003 0.000 0.209 1156 L C 2.429 179.427 176.870 0.214 0.000 1.083 1156 L CA 0.683 55.600 54.840 0.129 0.000 0.752 1156 L CB -0.357 41.706 42.059 0.006 0.000 0.899 1156 L HN 0.050 nan 8.230 nan 0.000 0.433 1157 V N -0.164 119.866 119.914 0.194 0.000 2.261 1157 V HA -0.282 3.836 4.120 -0.003 0.000 0.246 1157 V C 2.522 178.825 176.094 0.348 0.000 1.047 1157 V CA 1.999 64.475 62.300 0.293 0.000 1.015 1157 V CB -0.554 31.377 31.823 0.179 0.000 0.642 1157 V HN 0.457 nan 8.190 nan 0.000 0.446 1158 E N 0.399 120.737 120.200 0.230 0.000 2.097 1158 E HA -0.309 4.039 4.350 -0.003 0.000 0.196 1158 E C 2.111 178.817 176.600 0.177 0.000 1.000 1158 E CA 2.292 58.801 56.400 0.182 0.000 0.804 1158 E CB -0.461 29.319 29.700 0.132 0.000 0.740 1158 E HN 0.768 nan 8.360 nan 0.000 0.454 1159 H N -0.343 118.777 119.070 0.084 0.000 2.333 1159 H HA 0.088 4.643 4.556 -0.003 0.000 0.302 1159 H C 1.999 177.353 175.328 0.043 0.000 1.075 1159 H CA 1.924 58.002 56.048 0.050 0.000 1.348 1159 H CB -0.323 29.465 29.762 0.044 0.000 1.393 1159 H HN 0.209 nan 8.280 nan 0.000 0.509 1160 L N -0.648 120.588 121.223 0.022 0.000 2.083 1160 L HA -0.083 4.255 4.340 -0.003 0.000 0.209 1160 L C 2.788 179.505 176.870 -0.255 0.000 1.083 1160 L CA 1.110 55.922 54.840 -0.045 0.000 0.752 1160 L CB -0.881 41.334 42.059 0.260 0.000 0.899 1160 L HN 0.461 nan 8.230 nan 0.000 0.433 1161 G N 0.110 108.712 108.800 -0.330 0.000 2.469 1161 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.219 1161 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.219 1161 G C 1.318 175.990 174.900 -0.379 0.000 1.150 1161 G CA 1.269 45.938 45.100 -0.718 0.000 0.763 1161 G HN 0.482 nan 8.290 nan 0.000 0.561 1162 N N 0.095 118.664 118.700 -0.219 0.000 2.058 1162 N HA -0.022 4.716 4.740 -0.003 0.000 0.191 1162 N C 2.245 177.637 175.510 -0.196 0.000 1.037 1162 N CA 0.799 53.751 53.050 -0.163 0.000 0.848 1162 N CB -0.223 38.210 38.487 -0.090 0.000 1.021 1162 N HN 0.218 nan 8.380 nan 0.000 0.422 1163 L N 0.671 121.731 121.223 -0.272 0.000 2.079 1163 L HA -0.173 4.166 4.340 -0.003 0.000 0.210 1163 L C 2.335 179.112 176.870 -0.156 0.000 1.081 1163 L CA 0.607 55.316 54.840 -0.218 0.000 0.752 1163 L CB -0.366 41.534 42.059 -0.264 0.000 0.896 1163 L HN 0.263 nan 8.230 nan 0.000 0.433 1164 L N -0.196 120.904 121.223 -0.206 0.000 2.083 1164 L HA -0.219 4.119 4.340 -0.003 0.000 0.209 1164 L C 2.514 179.289 176.870 -0.158 0.000 1.083 1164 L CA 1.721 56.447 54.840 -0.191 0.000 0.752 1164 L CB -0.488 41.370 42.059 -0.334 0.000 0.899 1164 L HN 0.261 nan 8.230 nan 0.000 0.433 1165 Q N -0.790 118.908 119.800 -0.170 0.000 2.046 1165 Q HA -0.104 4.235 4.340 -0.003 0.000 0.200 1165 Q C 2.309 178.256 176.000 -0.089 0.000 0.975 1165 Q CA 1.587 57.316 55.803 -0.123 0.000 0.836 1165 Q CB -0.454 28.215 28.738 -0.115 0.000 0.896 1165 Q HN 0.630 nan 8.270 nan 0.000 0.428 1166 A N 1.480 124.250 122.820 -0.084 0.000 1.902 1166 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 1166 A C 1.895 179.446 177.584 -0.055 0.000 1.181 1166 A CA 1.885 53.884 52.037 -0.063 0.000 0.623 1166 A CB -0.849 18.116 19.000 -0.058 0.000 0.818 1166 A HN 0.396 nan 8.150 nan 0.000 0.443 1167 N N 0.117 118.789 118.700 -0.047 0.000 2.104 1167 N HA -0.107 4.632 4.740 -0.003 0.000 0.190 1167 N C 1.729 177.218 175.510 -0.035 0.000 1.024 1167 N CA 2.031 55.070 53.050 -0.017 0.000 0.853 1167 N CB -0.355 38.137 38.487 0.007 0.000 1.008 1167 N HN 0.381 nan 8.380 nan 0.000 0.424 1168 A N 0.433 123.221 122.820 -0.054 0.000 1.858 1168 A HA -0.242 4.076 4.320 -0.003 0.000 0.216 1168 A C 2.170 179.710 177.584 -0.074 0.000 1.190 1168 A CA 1.833 53.832 52.037 -0.063 0.000 0.617 1168 A CB -1.141 17.814 19.000 -0.076 0.000 0.827 1168 A HN 0.593 nan 8.150 nan 0.000 0.443 1169 Q N -0.649 119.113 119.800 -0.064 0.000 2.030 1169 Q HA -0.309 4.029 4.340 -0.003 0.000 0.204 1169 Q C 2.260 178.245 176.000 -0.025 0.000 0.986 1169 Q CA 2.174 57.956 55.803 -0.034 0.000 0.843 1169 Q CB -0.254 28.481 28.738 -0.005 0.000 0.904 1169 Q HN 0.789 nan 8.270 nan 0.000 0.420 1170 Q N 0.197 119.931 119.800 -0.109 0.000 2.045 1170 Q HA -0.218 4.121 4.340 -0.003 0.000 0.206 1170 Q C 1.843 177.474 176.000 -0.615 0.000 0.991 1170 Q CA 1.934 57.544 55.803 -0.322 0.000 0.851 1170 Q CB -0.090 28.521 28.738 -0.211 0.000 0.911 1170 Q HN 0.457 nan 8.270 nan 0.000 0.418 1171 D N -0.232 120.004 120.400 -0.274 0.000 2.158 1171 D HA -0.156 4.482 4.640 -0.003 0.000 0.197 1171 D C 1.813 178.058 176.300 -0.091 0.000 0.995 1171 D CA 1.084 55.018 54.000 -0.111 0.000 0.846 1171 D CB -0.104 40.708 40.800 0.020 0.000 0.941 1171 D HN 0.148 nan 8.370 nan 0.000 0.456 1172 R N -0.722 119.700 120.500 -0.130 0.000 2.081 1172 R HA -0.116 4.222 4.340 -0.003 0.000 0.235 1172 R C 2.147 178.329 176.300 -0.196 0.000 1.131 1172 R CA 1.153 57.158 56.100 -0.157 0.000 0.960 1172 R CB -0.259 29.904 30.300 -0.229 0.000 0.856 1172 R HN 0.395 nan 8.270 nan 0.000 0.436 1173 H N -0.958 117.968 119.070 -0.240 0.000 2.357 1173 H HA -0.054 4.500 4.556 -0.003 0.000 0.301 1173 H C 2.043 177.280 175.328 -0.151 0.000 1.082 1173 H CA 1.481 57.374 56.048 -0.259 0.000 1.342 1173 H CB -0.091 29.585 29.762 -0.144 0.000 1.389 1173 H HN 0.251 nan 8.280 nan 0.000 0.511 1174 H N -0.544 118.574 119.070 0.080 0.000 2.319 1174 H HA -0.171 4.383 4.556 -0.003 0.000 0.299 1174 H C 2.258 177.722 175.328 0.226 0.000 1.092 1174 H CA 1.694 57.785 56.048 0.072 0.000 1.302 1174 H CB -0.519 28.986 29.762 -0.428 0.000 1.373 1174 H HN 0.503 nan 8.280 nan 0.000 0.497 1175 H N 0.110 119.290 119.070 0.183 0.000 2.389 1175 H HA -0.125 4.429 4.556 -0.003 0.000 0.299 1175 H C 2.204 177.592 175.328 0.100 0.000 1.081 1175 H CA 1.643 57.787 56.048 0.159 0.000 1.345 1175 H CB -0.016 29.802 29.762 0.095 0.000 1.393 1175 H HN 0.401 nan 8.280 nan 0.000 0.520 1176 H N -0.299 118.788 119.070 0.028 0.000 2.457 1176 H HA -0.069 4.485 4.556 -0.003 0.000 0.294 1176 H C 1.580 176.809 175.328 -0.165 0.000 1.064 1176 H CA 1.720 57.685 56.048 -0.138 0.000 1.330 1176 H CB 0.097 29.638 29.762 -0.370 0.000 1.395 1176 H HN 0.388 nan 8.280 nan 0.000 0.541 1177 H N -1.586 117.473 119.070 -0.019 0.000 2.592 1177 H HA 0.196 4.750 4.556 -0.003 0.000 0.265 1177 H C 0.157 175.181 175.328 -0.506 0.000 0.955 1177 H CA 0.358 56.228 56.048 -0.297 0.000 1.175 1177 H CB 0.274 29.865 29.762 -0.285 0.000 1.433 1177 H HN 0.490 nan 8.280 nan 0.000 0.537 1178 H N 0.000 119.112 119.070 0.070 0.000 2.539 1178 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 1178 H CA 0.000 56.068 56.048 0.033 0.000 1.023 1178 H CB 0.000 29.815 29.762 0.088 0.000 1.292 1178 H HN 0.000 nan 8.280 nan 0.000 0.496