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 3cpc_1_A DATA FIRST_RESID 820 DATA SEQUENCE LPYDASKWEF PRDRLKLGKP LXXXXXXQVI EADAFGIDKT ATCRTVAVKM DATA SEQUENCE LKEGATHSEH RALMSELKIL IHIGHHLNVV NLLGACTKPG GPLMVITEFC DATA SEQUENCE KFGNLSTYLR SKRNEFVPYK XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX VAPEDLYKDF LTLEHLICYS FQVAKGMEFL DATA SEQUENCE ASRKCIHRDL AARNILLSEK NVVKICDFXX XXXXXXXXXX XXXXXXXLPL DATA SEQUENCE KWMAPETIFD RVYTIQSDVW SFGVLLWEIF SLGASPYPGV KIDEEFCRRL DATA SEQUENCE KEGTRMRAPD YTTPEMYQTM LDCWHGEPSQ RPTFSELVEH LGNLLQANAQ DATA SEQUENCE QDRHHHHHH 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 820 L HA 0.000 nan 4.340 nan 0.000 0.249 820 L C 0.000 176.891 176.870 0.034 0.000 1.165 820 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 820 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 821 P HA 0.288 nan 4.420 nan 0.000 0.284 821 P C -1.784 175.618 177.300 0.170 0.000 1.258 821 P CA -0.380 62.782 63.100 0.102 0.000 0.824 821 P CB 1.081 32.832 31.700 0.085 0.000 1.038 822 Y N 1.122 121.457 120.300 0.059 0.000 2.356 822 Y HA 0.273 4.824 4.550 0.002 0.000 0.334 822 Y C -0.499 175.480 175.900 0.131 0.000 0.958 822 Y CA -1.019 57.130 58.100 0.082 0.000 1.196 822 Y CB 0.787 39.282 38.460 0.058 0.000 1.137 822 Y HN 0.251 nan 8.280 nan 0.000 0.485 823 D N 5.146 125.337 120.400 -0.348 0.000 2.422 823 D HA 0.268 4.909 4.640 0.002 0.000 0.227 823 D C 0.730 176.711 176.300 -0.531 0.000 1.190 823 D CA 0.392 54.232 54.000 -0.267 0.000 0.905 823 D CB 1.310 42.097 40.800 -0.021 0.000 1.034 823 D HN 0.798 nan 8.370 nan 0.000 0.507 824 A N 2.833 125.366 122.820 -0.479 0.000 1.930 824 A HA -0.116 4.205 4.320 0.002 0.000 0.217 824 A C 2.223 179.757 177.584 -0.083 0.000 1.175 824 A CA 1.046 52.928 52.037 -0.258 0.000 0.627 824 A CB -0.099 18.934 19.000 0.054 0.000 0.815 824 A HN 0.530 nan 8.150 nan 0.000 0.443 825 S N -0.600 115.047 115.700 -0.089 0.000 2.399 825 S HA -0.148 4.323 4.470 0.002 0.000 0.231 825 S C 1.972 176.502 174.600 -0.117 0.000 1.022 825 S CA 1.687 59.845 58.200 -0.069 0.000 0.983 825 S CB -0.142 63.019 63.200 -0.065 0.000 0.803 825 S HN 0.698 nan 8.310 nan 0.000 0.480 826 K N -0.687 119.588 120.400 -0.207 0.000 2.098 826 K HA -0.004 4.317 4.320 0.002 0.000 0.203 826 K C 1.426 177.751 176.600 -0.457 0.000 1.051 826 K CA 0.794 56.829 56.287 -0.420 0.000 0.957 826 K CB -0.024 32.090 32.500 -0.642 0.000 0.738 826 K HN 0.409 nan 8.250 nan 0.000 0.447 827 W N 1.177 122.445 121.300 -0.052 0.000 2.808 827 W HA 0.184 4.845 4.660 0.002 0.000 0.266 827 W C 0.198 176.821 176.519 0.173 0.000 1.247 827 W CA -0.704 56.673 57.345 0.054 0.000 1.440 827 W CB 0.358 29.867 29.460 0.082 0.000 1.040 827 W HN -0.012 nan 8.180 nan 0.000 0.606 828 E N 1.227 121.649 120.200 0.369 0.000 2.415 828 E HA 0.071 4.422 4.350 0.002 0.000 0.263 828 E C -1.164 175.637 176.600 0.336 0.000 0.995 828 E CA 0.107 56.727 56.400 0.367 0.000 0.915 828 E CB 0.122 29.992 29.700 0.284 0.000 0.951 828 E HN -0.071 nan 8.360 nan 0.000 0.449 829 F N 5.761 125.803 119.950 0.153 0.000 2.540 829 F HA 0.523 5.051 4.527 0.002 0.000 0.317 829 F C -2.331 173.522 175.800 0.089 0.000 1.104 829 F CA -2.722 55.343 58.000 0.108 0.000 0.913 829 F CB 1.616 40.682 39.000 0.110 0.000 1.170 829 F HN 0.395 nan 8.300 nan 0.000 0.450 830 P HA 0.295 nan 4.420 nan 0.000 0.275 830 P C 0.116 177.254 177.300 -0.270 0.000 1.227 830 P CA -0.135 62.772 63.100 -0.321 0.000 0.781 830 P CB 0.878 32.376 31.700 -0.338 0.000 0.906 831 R N 1.807 122.261 120.500 -0.076 0.000 2.115 831 R HA -0.117 4.224 4.340 0.002 0.000 0.230 831 R C 1.155 177.445 176.300 -0.016 0.000 1.111 831 R CA 1.666 57.766 56.100 0.001 0.000 0.976 831 R CB -0.439 29.874 30.300 0.021 0.000 0.870 831 R HN 0.623 nan 8.270 nan 0.000 0.445 832 D N -0.078 120.286 120.400 -0.060 0.000 2.378 832 D HA -0.107 4.534 4.640 0.002 0.000 0.227 832 D C 1.186 177.454 176.300 -0.055 0.000 1.012 832 D CA 0.504 54.474 54.000 -0.050 0.000 0.905 832 D CB 0.012 40.779 40.800 -0.055 0.000 0.895 832 D HN -0.051 nan 8.370 nan 0.000 0.532 833 R N -0.168 120.275 120.500 -0.096 0.000 2.317 833 R HA 0.316 4.657 4.340 0.002 0.000 0.208 833 R C 0.116 176.558 176.300 0.236 0.000 0.914 833 R CA -0.141 55.953 56.100 -0.011 0.000 1.060 833 R CB 0.255 30.362 30.300 -0.322 0.000 1.015 833 R HN 0.289 nan 8.270 nan 0.000 0.498 834 L N 0.825 122.164 121.223 0.194 0.000 2.325 834 L HA 0.396 4.737 4.340 0.002 0.000 0.278 834 L C 0.072 177.001 176.870 0.099 0.000 1.023 834 L CA -0.487 54.477 54.840 0.206 0.000 0.811 834 L CB 1.874 44.059 42.059 0.209 0.000 1.249 834 L HN -0.318 nan 8.230 nan 0.000 0.431 835 K N 4.257 124.702 120.400 0.075 0.000 2.449 835 K HA 0.488 4.809 4.320 0.002 0.000 0.257 835 K C -1.027 175.580 176.600 0.011 0.000 0.989 835 K CA -0.534 55.772 56.287 0.032 0.000 0.916 835 K CB 1.474 33.987 32.500 0.022 0.000 1.136 835 K HN 0.455 nan 8.250 nan 0.000 0.439 836 L N 2.001 123.227 121.223 0.005 0.000 2.426 836 L HA 0.250 4.591 4.340 0.002 0.000 0.271 836 L C 1.047 177.902 176.870 -0.026 0.000 1.169 836 L CA -0.053 54.780 54.840 -0.011 0.000 0.836 836 L CB 0.594 42.651 42.059 -0.002 0.000 1.112 836 L HN 0.775 nan 8.230 nan 0.000 0.465 837 G N 2.088 110.860 108.800 -0.046 0.000 3.234 837 G HA2 0.357 4.318 3.960 0.002 0.000 0.159 837 G HA3 0.357 4.318 3.960 0.002 0.000 0.159 837 G C -0.972 173.904 174.900 -0.040 0.000 1.175 837 G CA -0.663 44.406 45.100 -0.052 0.000 0.900 837 G HN 0.626 nan 8.290 nan 0.000 0.621 838 K N 1.005 121.379 120.400 -0.043 0.000 2.298 838 K HA 0.418 4.739 4.320 0.002 0.000 0.280 838 K C -2.709 173.890 176.600 -0.001 0.000 1.032 838 K CA -1.109 55.169 56.287 -0.015 0.000 0.958 838 K CB 1.226 33.724 32.500 -0.002 0.000 0.978 838 K HN 0.008 nan 8.250 nan 0.000 0.472 839 P HA 0.003 nan 4.420 nan 0.000 0.267 839 P C -0.700 176.646 177.300 0.077 0.000 1.200 839 P CA -0.004 63.120 63.100 0.041 0.000 0.772 839 P CB 0.503 32.225 31.700 0.037 0.000 0.855 848 V N 3.237 123.183 119.914 0.054 0.000 2.370 848 V HA 0.598 4.719 4.120 0.002 0.000 0.283 848 V C -0.220 175.907 176.094 0.055 0.000 1.023 848 V CA -0.354 61.968 62.300 0.037 0.000 0.857 848 V CB 0.989 32.824 31.823 0.020 0.000 0.985 848 V HN 0.664 nan 8.190 nan 0.000 0.443 849 I N 2.976 123.558 120.570 0.019 0.000 2.569 849 I HA 0.461 4.632 4.170 0.002 0.000 0.296 849 I C 0.156 176.247 176.117 -0.044 0.000 1.028 849 I CA -0.642 60.658 61.300 0.001 0.000 1.082 849 I CB 2.203 40.197 38.000 -0.009 0.000 1.264 849 I HN 0.601 nan 8.210 nan 0.000 0.429 850 E N 3.903 124.043 120.200 -0.100 0.000 2.373 850 E HA 0.593 4.944 4.350 0.002 0.000 0.267 850 E C -1.005 175.467 176.600 -0.213 0.000 1.032 850 E CA -0.270 55.959 56.400 -0.283 0.000 0.889 850 E CB 1.143 30.577 29.700 -0.444 0.000 0.984 850 E HN 0.741 nan 8.360 nan 0.000 0.425 851 A N 4.045 126.724 122.820 -0.235 0.000 2.606 851 A HA 0.391 4.712 4.320 0.002 0.000 0.293 851 A C -1.592 175.924 177.584 -0.114 0.000 1.082 851 A CA -0.906 51.056 52.037 -0.125 0.000 0.685 851 A CB 1.562 20.530 19.000 -0.054 0.000 1.284 851 A HN 0.629 nan 8.150 nan 0.000 0.408 852 D N 1.019 121.394 120.400 -0.042 0.000 2.198 852 D HA 0.597 5.238 4.640 0.002 0.000 0.245 852 D C -0.206 176.141 176.300 0.079 0.000 1.079 852 D CA 0.433 54.437 54.000 0.006 0.000 0.854 852 D CB 1.826 42.643 40.800 0.028 0.000 1.148 852 D HN 0.787 nan 8.370 nan 0.000 0.456 853 A N 2.405 125.279 122.820 0.090 0.000 2.343 853 A HA 0.535 4.856 4.320 0.002 0.000 0.316 853 A C -1.233 176.509 177.584 0.264 0.000 1.104 853 A CA -0.725 51.420 52.037 0.181 0.000 0.768 853 A CB 0.667 19.634 19.000 -0.054 0.000 1.213 853 A HN 0.461 nan 8.150 nan 0.000 0.456 854 F N 2.713 122.827 119.950 0.274 0.000 2.385 854 F HA 0.518 5.046 4.527 0.002 0.000 0.360 854 F C 1.155 177.124 175.800 0.282 0.000 1.122 854 F CA 0.787 58.905 58.000 0.197 0.000 1.090 854 F CB 1.246 40.312 39.000 0.111 0.000 1.150 854 F HN 1.192 nan 8.300 nan 0.000 0.472 855 G N 5.683 114.332 108.800 -0.252 0.000 2.160 855 G HA2 -0.336 3.625 3.960 0.002 0.000 0.244 855 G HA3 -0.336 3.625 3.960 0.002 0.000 0.244 855 G C 0.891 175.888 174.900 0.162 0.000 1.022 855 G CA 0.421 45.447 45.100 -0.123 0.000 0.741 855 G HN 0.790 nan 8.290 nan 0.000 0.508 856 I N -0.701 119.924 120.570 0.093 0.000 2.761 856 I HA 0.103 4.274 4.170 0.002 0.000 0.261 856 I C 0.627 176.707 176.117 -0.062 0.000 1.198 856 I CA 0.753 62.014 61.300 -0.065 0.000 1.482 856 I CB 0.107 37.815 38.000 -0.487 0.000 1.100 856 I HN 0.170 nan 8.210 nan 0.000 0.445 857 D N -0.382 119.975 120.400 -0.072 0.000 2.449 857 D HA 0.235 4.876 4.640 0.002 0.000 0.250 857 D C 0.305 176.561 176.300 -0.074 0.000 1.050 857 D CA -0.408 53.546 54.000 -0.077 0.000 1.024 857 D CB 1.391 42.142 40.800 -0.083 0.000 1.218 857 D HN -0.088 nan 8.370 nan 0.000 0.566 858 K N -0.626 119.730 120.400 -0.073 0.000 2.374 858 K HA 0.105 4.426 4.320 0.002 0.000 0.196 858 K C 0.926 177.486 176.600 -0.066 0.000 1.023 858 K CA 0.277 56.523 56.287 -0.067 0.000 1.103 858 K CB 0.522 32.984 32.500 -0.063 0.000 0.848 858 K HN 0.285 nan 8.250 nan 0.000 0.528 859 T N -0.101 114.412 114.554 -0.069 0.000 3.037 859 T HA 0.226 4.577 4.350 0.002 0.000 0.252 859 T C 0.473 175.135 174.700 -0.063 0.000 1.073 859 T CA 0.084 62.148 62.100 -0.060 0.000 1.091 859 T CB 0.492 69.326 68.868 -0.056 0.000 0.935 859 T HN 0.171 nan 8.240 nan 0.000 0.488 860 A N 0.899 123.669 122.820 -0.083 0.000 2.610 860 A HA 0.621 4.942 4.320 0.002 0.000 0.291 860 A C 1.074 178.557 177.584 -0.168 0.000 1.086 860 A CA -0.139 51.840 52.037 -0.097 0.000 0.677 860 A CB 0.483 19.440 19.000 -0.072 0.000 1.278 860 A HN 0.081 nan 8.150 nan 0.000 0.414 861 T N -2.188 112.236 114.554 -0.216 0.000 2.706 861 T HA 0.062 4.413 4.350 0.002 0.000 0.255 861 T C 0.974 175.379 174.700 -0.492 0.000 1.048 861 T CA 1.350 63.163 62.100 -0.478 0.000 1.153 861 T CB -0.598 68.007 68.868 -0.437 0.000 0.865 861 T HN 1.133 nan 8.240 nan 0.000 0.414 862 C N 2.777 121.968 119.300 -0.183 0.000 2.329 862 C HA 0.789 5.250 4.460 0.002 0.000 0.329 862 C C -0.023 174.962 174.990 -0.008 0.000 1.275 862 C CA -1.032 57.983 59.018 -0.005 0.000 1.726 862 C CB -0.201 27.632 27.740 0.156 0.000 2.291 862 C HN 0.672 nan 8.230 nan 0.000 0.514 863 R N 3.794 124.294 120.500 -0.000 0.000 2.673 863 R HA 0.486 4.827 4.340 0.002 0.000 0.281 863 R C -0.726 175.570 176.300 -0.006 0.000 0.991 863 R CA -0.251 55.843 56.100 -0.010 0.000 0.896 863 R CB 1.797 32.074 30.300 -0.039 0.000 1.201 863 R HN 0.766 nan 8.270 nan 0.000 0.457 864 T N 3.233 117.788 114.554 0.002 0.000 2.884 864 T HA 0.367 4.718 4.350 0.002 0.000 0.298 864 T C 0.109 174.807 174.700 -0.003 0.000 0.998 864 T CA -0.438 61.640 62.100 -0.036 0.000 1.124 864 T CB 0.983 69.836 68.868 -0.025 0.000 0.931 864 T HN 0.440 nan 8.240 nan 0.000 0.531 865 V N -0.860 119.005 119.914 -0.082 0.000 3.167 865 V HA 1.017 5.138 4.120 0.002 0.000 0.310 865 V C -0.755 175.307 176.094 -0.052 0.000 1.207 865 V CA -1.681 60.608 62.300 -0.018 0.000 1.059 865 V CB 1.640 33.425 31.823 -0.063 0.000 1.079 865 V HN 1.045 nan 8.190 nan 0.000 0.446 866 A N 0.832 123.672 122.820 0.034 0.000 2.330 866 A HA 0.894 5.215 4.320 0.002 0.000 0.327 866 A C -0.816 176.756 177.584 -0.020 0.000 1.155 866 A CA -0.701 51.350 52.037 0.023 0.000 0.803 866 A CB 1.623 20.686 19.000 0.105 0.000 1.208 866 A HN 1.418 nan 8.150 nan 0.000 0.477 867 V N 2.631 122.528 119.914 -0.029 0.000 2.444 867 V HA 0.389 4.510 4.120 0.002 0.000 0.294 867 V C 0.016 176.091 176.094 -0.031 0.000 1.022 867 V CA -0.659 61.624 62.300 -0.027 0.000 0.850 867 V CB 1.608 33.422 31.823 -0.014 0.000 0.992 867 V HN 0.914 nan 8.190 nan 0.000 0.426 868 K N 6.603 126.976 120.400 -0.044 0.000 2.211 868 K HA 0.805 5.126 4.320 0.002 0.000 0.275 868 K C -0.595 175.977 176.600 -0.047 0.000 1.024 868 K CA -0.479 55.779 56.287 -0.049 0.000 0.887 868 K CB 0.989 33.447 32.500 -0.071 0.000 1.084 868 K HN 0.844 nan 8.250 nan 0.000 0.463 869 M N 2.582 122.161 119.600 -0.036 0.000 2.575 869 M HA 0.408 4.889 4.480 0.002 0.000 0.284 869 M C -1.431 174.849 176.300 -0.033 0.000 1.253 869 M CA -1.147 54.131 55.300 -0.037 0.000 0.861 869 M CB 1.392 33.980 32.600 -0.019 0.000 1.733 869 M HN 0.266 nan 8.290 nan 0.000 0.462 870 L N 2.195 123.395 121.223 -0.038 0.000 2.371 870 L HA 0.422 4.763 4.340 0.002 0.000 0.272 870 L C 0.291 177.155 176.870 -0.009 0.000 1.124 870 L CA -0.527 54.298 54.840 -0.025 0.000 0.816 870 L CB 0.694 42.738 42.059 -0.024 0.000 1.129 870 L HN 0.714 nan 8.230 nan 0.000 0.448 871 K N 1.566 121.962 120.400 -0.005 0.000 2.187 871 K HA 0.103 4.424 4.320 0.002 0.000 0.247 871 K C -0.157 176.442 176.600 -0.001 0.000 1.019 871 K CA -0.701 55.586 56.287 -0.001 0.000 0.893 871 K CB 0.325 32.825 32.500 -0.000 0.000 1.025 871 K HN 0.392 nan 8.250 nan 0.000 0.500 872 E N 0.606 120.805 120.200 -0.001 0.000 2.417 872 E HA 0.027 4.378 4.350 0.002 0.000 0.261 872 E C 0.615 177.211 176.600 -0.007 0.000 1.000 872 E CA 0.695 57.093 56.400 -0.003 0.000 0.919 872 E CB 0.602 30.301 29.700 -0.003 0.000 0.955 872 E HN 0.831 nan 8.360 nan 0.000 0.455 873 G N 2.107 110.900 108.800 -0.012 0.000 2.207 873 G HA2 -0.158 3.803 3.960 0.002 0.000 0.216 873 G HA3 -0.158 3.803 3.960 0.002 0.000 0.216 873 G C 0.273 175.158 174.900 -0.024 0.000 1.053 873 G CA -0.090 44.997 45.100 -0.022 0.000 0.764 873 G HN 0.717 nan 8.290 nan 0.000 0.495 874 A N 0.369 123.178 122.820 -0.018 0.000 2.354 874 A HA 0.835 5.156 4.320 0.002 0.000 0.269 874 A C 1.122 178.684 177.584 -0.037 0.000 1.109 874 A CA 0.837 52.868 52.037 -0.011 0.000 0.800 874 A CB 0.364 19.372 19.000 0.014 0.000 1.045 874 A HN 1.740 nan 8.150 nan 0.000 0.489 875 T N -0.348 114.188 114.554 -0.030 0.000 2.732 875 T HA 0.246 4.597 4.350 0.002 0.000 0.287 875 T C 0.953 175.636 174.700 -0.028 0.000 0.993 875 T CA 0.470 62.531 62.100 -0.064 0.000 0.966 875 T CB 0.100 68.957 68.868 -0.019 0.000 1.047 875 T HN 0.644 nan 8.240 nan 0.000 0.527 876 H N -0.135 118.940 119.070 0.009 0.000 2.387 876 H HA -0.047 4.510 4.556 0.002 0.000 0.299 876 H C 2.646 177.996 175.328 0.037 0.000 1.090 876 H CA 1.655 57.702 56.048 -0.001 0.000 1.332 876 H CB 0.057 29.801 29.762 -0.029 0.000 1.386 876 H HN 0.738 nan 8.280 nan 0.000 0.516 877 S N 0.361 116.147 115.700 0.144 0.000 2.387 877 S HA -0.120 4.351 4.470 0.002 0.000 0.226 877 S C 1.839 176.480 174.600 0.069 0.000 1.026 877 S CA 0.935 59.187 58.200 0.087 0.000 0.972 877 S CB 0.028 63.259 63.200 0.053 0.000 0.814 877 S HN 0.448 nan 8.310 nan 0.000 0.477 878 E N 0.397 120.634 120.200 0.063 0.000 2.110 878 E HA -0.178 4.173 4.350 0.002 0.000 0.193 878 E C 2.109 178.737 176.600 0.047 0.000 0.988 878 E CA 1.099 57.521 56.400 0.037 0.000 0.804 878 E CB -0.288 29.425 29.700 0.022 0.000 0.745 878 E HN 0.639 nan 8.360 nan 0.000 0.458 879 H N 1.203 120.273 119.070 0.000 0.000 2.353 879 H HA -0.030 4.527 4.556 0.002 0.000 0.300 879 H C 1.973 177.293 175.328 -0.013 0.000 1.090 879 H CA 1.476 57.523 56.048 -0.002 0.000 1.327 879 H CB 0.277 30.056 29.762 0.029 0.000 1.383 879 H HN 0.018 nan 8.280 nan 0.000 0.508 880 R N 0.067 120.662 120.500 0.159 0.000 2.092 880 R HA -0.044 4.297 4.340 0.002 0.000 0.231 880 R C 2.672 178.968 176.300 -0.006 0.000 1.119 880 R CA 1.050 57.198 56.100 0.080 0.000 0.970 880 R CB -0.179 30.160 30.300 0.066 0.000 0.864 880 R HN 0.278 nan 8.270 nan 0.000 0.440 881 A N 1.045 123.855 122.820 -0.017 0.000 1.858 881 A HA -0.167 4.154 4.320 0.002 0.000 0.216 881 A C 2.035 179.572 177.584 -0.079 0.000 1.190 881 A CA 1.190 53.200 52.037 -0.045 0.000 0.617 881 A CB -0.531 18.447 19.000 -0.037 0.000 0.827 881 A HN 0.229 nan 8.150 nan 0.000 0.443 882 L N -1.164 119.994 121.223 -0.108 0.000 2.093 882 L HA -0.077 4.264 4.340 0.002 0.000 0.208 882 L C 2.367 179.136 176.870 -0.168 0.000 1.085 882 L CA 1.665 56.420 54.840 -0.142 0.000 0.755 882 L CB -0.481 41.476 42.059 -0.170 0.000 0.904 882 L HN 0.290 nan 8.230 nan 0.000 0.435 883 M N -1.300 118.186 119.600 -0.189 0.000 2.117 883 M HA -0.159 4.322 4.480 0.002 0.000 0.262 883 M C 2.367 178.598 176.300 -0.115 0.000 1.065 883 M CA 1.505 56.700 55.300 -0.174 0.000 1.114 883 M CB -1.005 31.519 32.600 -0.127 0.000 1.361 883 M HN 0.254 nan 8.290 nan 0.000 0.408 884 S N -0.112 115.539 115.700 -0.082 0.000 2.402 884 S HA -0.147 4.324 4.470 0.002 0.000 0.229 884 S C 1.794 176.348 174.600 -0.076 0.000 1.021 884 S CA 1.039 59.199 58.200 -0.066 0.000 0.974 884 S CB -0.180 62.988 63.200 -0.053 0.000 0.800 884 S HN 0.487 nan 8.310 nan 0.000 0.484 885 E N 0.621 120.767 120.200 -0.090 0.000 2.106 885 E HA -0.133 4.218 4.350 0.002 0.000 0.192 885 E C 2.074 178.612 176.600 -0.103 0.000 0.984 885 E CA 0.766 57.110 56.400 -0.093 0.000 0.806 885 E CB -0.101 29.538 29.700 -0.101 0.000 0.750 885 E HN 0.353 nan 8.360 nan 0.000 0.458 886 L N 1.529 122.677 121.223 -0.124 0.000 2.017 886 L HA -0.168 4.173 4.340 0.002 0.000 0.208 886 L C 1.940 178.731 176.870 -0.131 0.000 1.073 886 L CA 1.905 56.656 54.840 -0.149 0.000 0.745 886 L CB -0.280 41.669 42.059 -0.183 0.000 0.894 886 L HN -0.073 nan 8.230 nan 0.000 0.432 887 K N -0.366 119.986 120.400 -0.080 0.000 2.097 887 K HA -0.123 4.198 4.320 0.002 0.000 0.206 887 K C 2.131 178.725 176.600 -0.010 0.000 1.049 887 K CA 1.869 58.142 56.287 -0.023 0.000 0.933 887 K CB -0.326 32.173 32.500 -0.001 0.000 0.717 887 K HN 0.387 nan 8.250 nan 0.000 0.442 888 I N 1.073 121.627 120.570 -0.027 0.000 2.226 888 I HA -0.277 3.894 4.170 0.002 0.000 0.245 888 I C 2.111 178.241 176.117 0.022 0.000 1.100 888 I CA 1.126 62.432 61.300 0.011 0.000 1.374 888 I CB -0.138 37.849 38.000 -0.023 0.000 1.057 888 I HN 0.116 nan 8.210 nan 0.000 0.413 889 L N 0.116 121.311 121.223 -0.046 0.000 2.131 889 L HA -0.207 4.135 4.340 0.002 0.000 0.210 889 L C 2.419 179.229 176.870 -0.100 0.000 1.092 889 L CA 1.348 56.148 54.840 -0.067 0.000 0.759 889 L CB -0.333 41.654 42.059 -0.121 0.000 0.903 889 L HN 0.222 nan 8.230 nan 0.000 0.435 890 I N -1.076 119.391 120.570 -0.171 0.000 2.202 890 I HA -0.313 3.858 4.170 0.002 0.000 0.242 890 I C 2.604 178.751 176.117 0.050 0.000 1.091 890 I CA 1.296 62.484 61.300 -0.187 0.000 1.368 890 I CB -0.358 37.481 38.000 -0.268 0.000 1.058 890 I HN 0.265 nan 8.210 nan 0.000 0.410 891 H N 1.240 120.303 119.070 -0.011 0.000 2.353 891 H HA -0.143 4.414 4.556 0.002 0.000 0.300 891 H C 2.150 177.490 175.328 0.021 0.000 1.090 891 H CA 1.868 57.926 56.048 0.018 0.000 1.327 891 H CB -0.123 29.637 29.762 -0.004 0.000 1.383 891 H HN 0.213 nan 8.280 nan 0.000 0.508 892 I N 0.026 120.581 120.570 -0.025 0.000 2.151 892 I HA -0.179 3.992 4.170 0.002 0.000 0.243 892 I C 1.631 177.780 176.117 0.055 0.000 1.080 892 I CA 1.224 62.484 61.300 -0.066 0.000 1.339 892 I CB -0.689 37.343 38.000 0.052 0.000 1.039 892 I HN 0.695 nan 8.210 nan 0.000 0.409 893 G N -0.566 108.333 108.800 0.164 0.000 2.725 893 G HA2 -0.306 3.655 3.960 0.002 0.000 0.220 893 G HA3 -0.306 3.655 3.960 0.002 0.000 0.220 893 G C -0.459 174.677 174.900 0.393 0.000 1.357 893 G CA 0.021 45.293 45.100 0.286 0.000 0.866 893 G HN 0.622 nan 8.290 nan 0.000 0.548 894 H N 0.569 119.772 119.070 0.221 0.000 2.527 894 H HA 0.729 5.286 4.556 0.002 0.000 0.321 894 H C -0.047 175.147 175.328 -0.222 0.000 1.087 894 H CA 0.109 56.184 56.048 0.045 0.000 1.337 894 H CB 0.780 30.563 29.762 0.036 0.000 1.440 894 H HN 0.795 nan 8.280 nan 0.000 0.490 895 H N 5.085 123.472 119.070 -1.138 0.000 2.894 895 H HA 0.055 4.612 4.556 0.002 0.000 0.367 895 H C 0.191 174.979 175.328 -0.899 0.000 1.144 895 H CA -0.719 54.547 56.048 -1.304 0.000 1.180 895 H CB 1.711 30.440 29.762 -1.721 0.000 1.758 895 H HN 0.726 nan 8.280 nan 0.000 0.541 896 L N 4.171 124.793 121.223 -1.002 0.000 2.129 896 L HA -0.172 4.169 4.340 0.002 0.000 0.212 896 L C 0.607 177.363 176.870 -0.190 0.000 1.087 896 L CA 2.068 56.638 54.840 -0.451 0.000 0.757 896 L CB -0.303 41.520 42.059 -0.393 0.000 0.896 896 L HN 0.613 nan 8.230 nan 0.000 0.434 897 N N -2.063 116.634 118.700 -0.004 0.000 2.235 897 N HA 0.164 4.905 4.740 0.002 0.000 0.209 897 N C -0.991 174.529 175.510 0.016 0.000 1.122 897 N CA -0.224 52.862 53.050 0.060 0.000 0.845 897 N CB 0.874 39.421 38.487 0.100 0.000 1.004 897 N HN 0.035 nan 8.380 nan 0.000 0.499 898 V N 1.096 120.999 119.914 -0.020 0.000 2.487 898 V HA 0.197 4.318 4.120 0.002 0.000 0.298 898 V C 0.168 176.254 176.094 -0.013 0.000 1.028 898 V CA -1.049 61.242 62.300 -0.015 0.000 0.860 898 V CB 2.185 34.009 31.823 0.002 0.000 0.991 898 V HN -0.155 nan 8.190 nan 0.000 0.427 899 V N 6.060 125.971 119.914 -0.005 0.000 2.625 899 V HA -0.030 4.091 4.120 0.002 0.000 0.305 899 V C 0.731 176.831 176.094 0.010 0.000 1.055 899 V CA 0.588 62.881 62.300 -0.012 0.000 1.209 899 V CB 0.006 31.806 31.823 -0.039 0.000 0.877 899 V HN 0.971 nan 8.190 nan 0.000 0.489 900 N N 5.934 124.653 118.700 0.032 0.000 2.430 900 N HA 0.239 4.980 4.740 0.002 0.000 0.265 900 N C -0.407 175.142 175.510 0.064 0.000 1.100 900 N CA -0.717 52.383 53.050 0.084 0.000 0.961 900 N CB 1.225 39.787 38.487 0.126 0.000 1.075 900 N HN 0.604 nan 8.380 nan 0.000 0.478 901 L N 3.796 125.056 121.223 0.062 0.000 2.455 901 L HA 0.060 4.401 4.340 0.002 0.000 0.272 901 L C 0.450 177.428 176.870 0.180 0.000 1.174 901 L CA 0.534 55.390 54.840 0.027 0.000 0.869 901 L CB 0.479 42.450 42.059 -0.146 0.000 1.130 901 L HN 0.612 nan 8.230 nan 0.000 0.474 902 L N 4.263 125.578 121.223 0.153 0.000 2.547 902 L HA 0.537 4.878 4.340 0.002 0.000 0.218 902 L C 0.945 177.983 176.870 0.280 0.000 1.048 902 L CA 0.367 55.316 54.840 0.181 0.000 0.859 902 L CB 0.086 42.144 42.059 -0.002 0.000 1.128 902 L HN 0.829 nan 8.230 nan 0.000 0.483 903 G N -0.489 108.450 108.800 0.232 0.000 2.428 903 G HA2 0.666 4.627 3.960 0.002 0.000 0.304 903 G HA3 0.666 4.627 3.960 0.002 0.000 0.304 903 G C -2.199 172.833 174.900 0.221 0.000 1.303 903 G CA 0.150 45.446 45.100 0.326 0.000 0.825 903 G HN 0.090 nan 8.290 nan 0.000 0.484 904 A N -1.606 121.394 122.820 0.299 0.000 2.589 904 A HA 0.626 4.947 4.320 0.002 0.000 0.296 904 A C -1.011 176.715 177.584 0.238 0.000 1.062 904 A CA -0.343 51.816 52.037 0.204 0.000 0.686 904 A CB 1.041 20.123 19.000 0.137 0.000 1.282 904 A HN 1.599 nan 8.150 nan 0.000 0.404 905 C N 2.242 121.628 119.300 0.144 0.000 2.264 905 C HA 0.651 5.112 4.460 0.002 0.000 0.322 905 C C 1.553 176.569 174.990 0.043 0.000 1.210 905 C CA 0.312 59.405 59.018 0.125 0.000 1.539 905 C CB -0.369 27.442 27.740 0.119 0.000 2.167 905 C HN 1.015 nan 8.230 nan 0.000 0.463 906 T N -1.027 113.550 114.554 0.038 0.000 2.980 906 T HA 0.165 4.516 4.350 0.002 0.000 0.252 906 T C 0.459 175.188 174.700 0.048 0.000 0.962 906 T CA -0.043 62.038 62.100 -0.032 0.000 0.932 906 T CB 0.050 68.763 68.868 -0.260 0.000 1.188 906 T HN 0.549 nan 8.240 nan 0.000 0.500 907 K N 2.489 122.938 120.400 0.081 0.000 2.219 907 K HA 0.406 4.727 4.320 0.002 0.000 0.258 907 K C -2.526 174.112 176.600 0.065 0.000 1.008 907 K CA -1.650 54.686 56.287 0.082 0.000 0.928 907 K CB 0.044 32.599 32.500 0.092 0.000 0.983 907 K HN 0.173 nan 8.250 nan 0.000 0.484 908 P HA -0.045 nan 4.420 nan 0.000 0.267 908 P C 0.492 177.812 177.300 0.034 0.000 1.201 908 P CA 0.511 63.635 63.100 0.039 0.000 0.775 908 P CB 0.482 32.198 31.700 0.027 0.000 0.854 909 G N -0.477 108.340 108.800 0.028 0.000 2.336 909 G HA2 0.168 4.129 3.960 0.002 0.000 0.194 909 G HA3 0.168 4.129 3.960 0.002 0.000 0.194 909 G C 0.203 175.116 174.900 0.022 0.000 0.999 909 G CA -0.030 45.082 45.100 0.021 0.000 0.669 909 G HN 0.979 nan 8.290 nan 0.000 0.482 910 G N -0.501 108.318 108.800 0.031 0.000 2.488 910 G HA2 0.734 4.696 3.960 0.002 0.000 0.301 910 G HA3 0.734 4.696 3.960 0.002 0.000 0.301 910 G C -3.121 171.805 174.900 0.044 0.000 1.339 910 G CA 0.130 45.249 45.100 0.031 0.000 0.803 910 G HN 0.426 nan 8.290 nan 0.000 0.482 911 P HA 0.357 nan 4.420 nan 0.000 0.272 911 P C -0.284 177.033 177.300 0.029 0.000 1.223 911 P CA -0.482 62.642 63.100 0.039 0.000 0.784 911 P CB 1.274 32.987 31.700 0.021 0.000 0.923 912 L N 3.048 124.275 121.223 0.006 0.000 2.513 912 L HA 0.159 4.500 4.340 0.002 0.000 0.272 912 L C -0.127 176.704 176.870 -0.066 0.000 1.187 912 L CA 1.094 55.890 54.840 -0.073 0.000 0.895 912 L CB -0.652 41.242 42.059 -0.275 0.000 1.147 912 L HN 0.323 nan 8.230 nan 0.000 0.483 913 M N 5.423 124.996 119.600 -0.044 0.000 2.267 913 M HA 0.402 4.883 4.480 0.002 0.000 0.289 913 M C -1.280 175.004 176.300 -0.026 0.000 1.043 913 M CA -0.653 54.635 55.300 -0.021 0.000 0.928 913 M CB 2.158 34.775 32.600 0.028 0.000 1.613 913 M HN 0.236 nan 8.290 nan 0.000 0.450 914 V N 5.029 124.914 119.914 -0.048 0.000 2.370 914 V HA 0.524 4.645 4.120 0.002 0.000 0.283 914 V C -0.352 175.718 176.094 -0.041 0.000 1.023 914 V CA -0.481 61.785 62.300 -0.057 0.000 0.857 914 V CB 1.520 33.286 31.823 -0.094 0.000 0.985 914 V HN 0.693 nan 8.190 nan 0.000 0.443 915 I N 5.165 125.719 120.570 -0.027 0.000 2.362 915 I HA 0.585 4.756 4.170 0.002 0.000 0.289 915 I C 0.523 176.620 176.117 -0.033 0.000 0.994 915 I CA -0.102 61.176 61.300 -0.037 0.000 1.158 915 I CB 1.976 39.935 38.000 -0.068 0.000 1.315 915 I HN 0.751 nan 8.210 nan 0.000 0.451 916 T N 1.161 115.697 114.554 -0.030 0.000 2.883 916 T HA 0.486 4.837 4.350 0.002 0.000 0.284 916 T C -0.257 174.447 174.700 0.006 0.000 1.041 916 T CA -0.979 61.113 62.100 -0.012 0.000 1.007 916 T CB 1.424 70.277 68.868 -0.025 0.000 1.220 916 T HN 0.644 nan 8.240 nan 0.000 0.552 917 E N 0.174 120.385 120.200 0.019 0.000 2.422 917 E HA 0.296 4.648 4.350 0.002 0.000 0.260 917 E C -1.191 175.465 176.600 0.092 0.000 1.108 917 E CA -0.805 55.618 56.400 0.038 0.000 0.943 917 E CB 0.280 29.990 29.700 0.017 0.000 0.961 917 E HN 0.484 nan 8.360 nan 0.000 0.443 918 F N 1.875 121.786 119.950 -0.064 0.000 2.427 918 F HA 0.336 4.864 4.527 0.001 0.000 0.346 918 F C -1.077 174.675 175.800 -0.080 0.000 1.120 918 F CA -1.616 56.343 58.000 -0.069 0.000 1.033 918 F CB 0.958 39.919 39.000 -0.066 0.000 1.126 918 F HN 0.495 nan 8.300 nan 0.000 0.462 919 C N 7.919 126.812 119.300 -0.678 0.000 2.203 919 C HA 0.251 4.712 4.460 0.002 0.000 0.325 919 C C 1.387 175.717 174.990 -1.101 0.000 1.156 919 C CA -0.835 57.787 59.018 -0.660 0.000 1.597 919 C CB -0.473 27.081 27.740 -0.308 0.000 2.148 919 C HN 0.971 nan 8.230 nan 0.000 0.472 920 K N 1.432 121.122 120.400 -1.184 0.000 2.211 920 K HA -0.057 4.264 4.320 0.002 0.000 0.203 920 K C 0.934 177.210 176.600 -0.541 0.000 1.050 920 K CA 1.638 57.317 56.287 -1.013 0.000 0.945 920 K CB -0.228 31.890 32.500 -0.638 0.000 0.732 920 K HN 0.610 nan 8.250 nan 0.000 0.451 921 F N 1.950 121.755 119.950 -0.241 0.000 2.748 921 F HA 0.110 4.638 4.527 0.001 0.000 0.299 921 F C 1.543 177.284 175.800 -0.098 0.000 1.154 921 F CA 0.344 58.260 58.000 -0.140 0.000 1.446 921 F CB -0.054 38.820 39.000 -0.211 0.000 1.112 921 F HN 0.383 nan 8.300 nan 0.000 0.584 922 G N 1.227 110.028 108.800 0.001 0.000 2.642 922 G HA2 -0.335 3.626 3.960 0.002 0.000 0.231 922 G HA3 -0.335 3.626 3.960 0.002 0.000 0.231 922 G C -0.445 174.494 174.900 0.065 0.000 1.338 922 G CA -0.328 44.805 45.100 0.055 0.000 0.883 922 G HN 0.604 nan 8.290 nan 0.000 0.570 923 N N -0.493 118.260 118.700 0.089 0.000 2.503 923 N HA 0.436 5.177 4.740 0.002 0.000 0.267 923 N C 1.304 176.841 175.510 0.045 0.000 1.214 923 N CA 0.031 53.126 53.050 0.074 0.000 0.959 923 N CB 1.037 39.555 38.487 0.052 0.000 1.142 923 N HN 0.846 nan 8.380 nan 0.000 0.455 924 L N 1.427 122.658 121.223 0.013 0.000 2.093 924 L HA -0.042 4.299 4.340 0.002 0.000 0.208 924 L C 2.294 179.193 176.870 0.049 0.000 1.085 924 L CA 1.489 56.320 54.840 -0.014 0.000 0.755 924 L CB -1.222 40.789 42.059 -0.080 0.000 0.904 924 L HN 0.895 nan 8.230 nan 0.000 0.435 925 S N -1.459 114.275 115.700 0.056 0.000 2.353 925 S HA -0.234 4.237 4.470 0.002 0.000 0.222 925 S C 1.955 176.583 174.600 0.047 0.000 1.035 925 S CA 2.163 60.403 58.200 0.068 0.000 1.025 925 S CB -0.455 62.798 63.200 0.089 0.000 0.902 925 S HN 0.629 nan 8.310 nan 0.000 0.440 926 T N 0.417 114.999 114.554 0.047 0.000 2.746 926 T HA -0.111 4.240 4.350 0.002 0.000 0.267 926 T C 1.496 176.221 174.700 0.042 0.000 1.039 926 T CA 1.670 63.792 62.100 0.037 0.000 1.142 926 T CB -0.617 68.275 68.868 0.039 0.000 0.866 926 T HN 0.606 nan 8.240 nan 0.000 0.444 927 Y N 1.808 122.079 120.300 -0.050 0.000 2.145 927 Y HA -0.077 4.475 4.550 0.002 0.000 0.286 927 Y C 2.024 177.865 175.900 -0.097 0.000 1.145 927 Y CA 1.145 59.200 58.100 -0.074 0.000 1.148 927 Y CB -0.532 37.867 38.460 -0.101 0.000 0.981 927 Y HN 0.112 nan 8.280 nan 0.000 0.507 928 L N -0.290 120.889 121.223 -0.074 0.000 2.083 928 L HA -0.224 4.117 4.340 0.002 0.000 0.209 928 L C 2.601 179.328 176.870 -0.239 0.000 1.083 928 L CA 1.648 56.378 54.840 -0.183 0.000 0.752 928 L CB -0.522 41.483 42.059 -0.089 0.000 0.899 928 L HN 0.102 nan 8.230 nan 0.000 0.433 929 R N 0.341 120.750 120.500 -0.152 0.000 2.120 929 R HA -0.143 4.198 4.340 0.002 0.000 0.234 929 R C 2.417 178.618 176.300 -0.165 0.000 1.123 929 R CA 1.487 57.510 56.100 -0.128 0.000 0.975 929 R CB -0.139 30.125 30.300 -0.059 0.000 0.866 929 R HN 0.453 nan 8.270 nan 0.000 0.446 930 S N -0.909 114.661 115.700 -0.218 0.000 2.558 930 S HA 0.088 4.560 4.470 0.002 0.000 0.217 930 S C 0.932 175.346 174.600 -0.309 0.000 0.975 930 S CA 0.109 58.173 58.200 -0.227 0.000 0.912 930 S CB 0.309 63.389 63.200 -0.199 0.000 0.776 930 S HN 0.079 nan 8.310 nan 0.000 0.526 931 K N 1.102 121.268 120.400 -0.390 0.000 2.399 931 K HA 0.328 4.649 4.320 0.002 0.000 0.204 931 K C 1.296 177.689 176.600 -0.344 0.000 1.023 931 K CA -0.177 55.859 56.287 -0.419 0.000 1.127 931 K CB 0.026 32.214 32.500 -0.519 0.000 0.856 931 K HN 0.382 nan 8.250 nan 0.000 0.514 932 R N 0.634 120.969 120.500 -0.276 0.000 2.152 932 R HA -0.033 4.308 4.340 0.002 0.000 0.232 932 R C 0.946 177.156 176.300 -0.150 0.000 1.117 932 R CA 1.136 57.105 56.100 -0.218 0.000 0.981 932 R CB -0.107 30.108 30.300 -0.141 0.000 0.870 932 R HN 0.316 nan 8.270 nan 0.000 0.451 933 N N 0.279 118.870 118.700 -0.182 0.000 2.336 933 N HA -0.018 4.723 4.740 0.002 0.000 0.189 933 N C -0.341 174.954 175.510 -0.359 0.000 1.113 933 N CA 0.133 53.084 53.050 -0.164 0.000 0.858 933 N CB 0.502 38.919 38.487 -0.116 0.000 0.970 933 N HN 0.177 nan 8.380 nan 0.000 0.471 934 E N 0.659 120.518 120.200 -0.567 0.000 3.896 934 E HA 0.130 4.481 4.350 0.002 0.000 0.217 934 E C -1.476 174.571 176.600 -0.921 0.000 1.150 934 E CA -0.300 55.300 56.400 -1.333 0.000 1.338 934 E CB 0.457 29.550 29.700 -1.011 0.000 1.242 934 E HN 0.147 nan 8.360 nan 0.000 0.435 935 F N 1.602 121.208 119.950 -0.574 0.000 2.539 935 F HA 0.450 4.978 4.527 0.002 0.000 0.318 935 F C -0.929 174.923 175.800 0.086 0.000 1.135 935 F CA -0.998 56.884 58.000 -0.196 0.000 0.915 935 F CB 1.160 40.019 39.000 -0.234 0.000 1.176 935 F HN -0.115 nan 8.300 nan 0.000 0.440 936 V N 4.423 123.978 119.914 -0.600 0.000 2.823 936 V HA 0.609 4.731 4.120 0.002 0.000 0.312 936 V C -2.327 173.090 176.094 -1.130 0.000 1.072 936 V CA -1.876 60.040 62.300 -0.640 0.000 0.937 936 V CB 1.700 33.228 31.823 -0.492 0.000 1.013 936 V HN 0.588 nan 8.190 nan 0.000 0.430 937 P HA 0.006 nan 4.420 nan 0.000 0.220 937 P C -0.281 176.946 177.300 -0.122 0.000 1.148 937 P CA 1.555 64.465 63.100 -0.317 0.000 0.803 937 P CB -0.161 31.567 31.700 0.046 0.000 0.782 938 Y N -3.837 116.300 120.300 -0.272 0.000 2.677 938 Y HA 0.617 5.168 4.550 0.002 0.000 0.334 938 Y C -0.465 175.231 175.900 -0.339 0.000 1.196 938 Y CA -1.593 56.397 58.100 -0.184 0.000 1.059 938 Y CB 0.518 38.977 38.460 -0.002 0.000 1.315 938 Y HN -0.401 nan 8.280 nan 0.000 0.455 991 A N 1.753 124.550 122.820 -0.039 0.000 2.401 991 A HA 0.801 5.122 4.320 0.002 0.000 0.259 991 A C -1.916 175.671 177.584 0.005 0.000 1.103 991 A CA -0.920 51.102 52.037 -0.025 0.000 0.789 991 A CB -0.445 18.480 19.000 -0.124 0.000 1.035 991 A HN 0.924 nan 8.150 nan 0.000 0.491 992 P HA 0.258 nan 4.420 nan 0.000 0.287 992 P C 0.073 177.334 177.300 -0.064 0.000 1.294 992 P CA -0.236 62.836 63.100 -0.047 0.000 0.776 992 P CB 1.132 32.779 31.700 -0.089 0.000 0.889 993 E N 1.467 121.693 120.200 0.045 0.000 2.265 993 E HA -0.166 4.185 4.350 0.002 0.000 0.196 993 E C 1.133 177.707 176.600 -0.044 0.000 0.996 993 E CA 0.948 57.424 56.400 0.127 0.000 0.832 993 E CB 0.102 29.908 29.700 0.177 0.000 0.756 993 E HN 0.614 nan 8.360 nan 0.000 0.491 994 D N 0.913 121.238 120.400 -0.125 0.000 2.310 994 D HA -0.171 4.470 4.640 0.002 0.000 0.212 994 D C 1.949 178.059 176.300 -0.316 0.000 0.965 994 D CA 0.413 54.318 54.000 -0.158 0.000 0.879 994 D CB -0.143 40.594 40.800 -0.105 0.000 0.921 994 D HN 0.169 nan 8.370 nan 0.000 0.510 995 L N -0.022 120.858 121.223 -0.571 0.000 2.362 995 L HA -0.108 4.233 4.340 0.002 0.000 0.219 995 L C 0.541 176.738 176.870 -1.121 0.000 1.134 995 L CA 1.153 55.488 54.840 -0.842 0.000 0.807 995 L CB -0.443 40.967 42.059 -1.082 0.000 0.927 995 L HN 0.001 nan 8.230 nan 0.000 0.447 996 Y N -1.274 118.683 120.300 -0.572 0.000 2.699 996 Y HA 0.339 4.890 4.550 0.002 0.000 0.282 996 Y C 0.533 176.203 175.900 -0.384 0.000 1.058 996 Y CA -1.143 56.386 58.100 -0.953 0.000 1.194 996 Y CB -0.619 37.468 38.460 -0.621 0.000 1.193 996 Y HN -0.081 nan 8.280 nan 0.000 0.562 997 K N 2.148 122.465 120.400 -0.138 0.000 2.436 997 K HA -0.040 4.281 4.320 0.002 0.000 0.282 997 K C -0.096 176.622 176.600 0.195 0.000 1.044 997 K CA 0.730 57.043 56.287 0.044 0.000 1.028 997 K CB 0.160 32.667 32.500 0.012 0.000 0.919 997 K HN 0.470 nan 8.250 nan 0.000 0.474 998 D N 1.828 122.332 120.400 0.174 0.000 3.077 998 D HA -0.229 4.412 4.640 0.002 0.000 0.217 998 D C -0.274 176.134 176.300 0.181 0.000 1.162 998 D CA 1.004 55.100 54.000 0.159 0.000 0.943 998 D CB -1.237 39.632 40.800 0.113 0.000 1.122 998 D HN 0.299 nan 8.370 nan 0.000 0.413 999 F N 0.502 120.415 119.950 -0.062 0.000 2.496 999 F HA 0.246 4.774 4.527 0.002 0.000 0.344 999 F C 1.479 177.085 175.800 -0.323 0.000 1.155 999 F CA -0.258 57.664 58.000 -0.130 0.000 1.302 999 F CB 0.386 39.345 39.000 -0.068 0.000 1.159 999 F HN -0.170 nan 8.300 nan 0.000 0.595 1000 L N 2.162 123.234 121.223 -0.250 0.000 2.350 1000 L HA 0.421 4.762 4.340 0.002 0.000 0.275 1000 L C 0.428 177.066 176.870 -0.386 0.000 1.099 1000 L CA -0.388 54.194 54.840 -0.429 0.000 0.808 1000 L CB 1.207 43.186 42.059 -0.134 0.000 1.149 1000 L HN 0.769 nan 8.230 nan 0.000 0.442 1001 T N -1.385 113.004 114.554 -0.276 0.000 2.858 1001 T HA 0.411 4.762 4.350 0.002 0.000 0.285 1001 T C 1.016 175.753 174.700 0.062 0.000 1.052 1001 T CA -0.897 61.070 62.100 -0.221 0.000 1.009 1001 T CB 1.047 69.908 68.868 -0.011 0.000 1.241 1001 T HN 0.408 nan 8.240 nan 0.000 0.542 1002 L N 0.236 121.521 121.223 0.103 0.000 2.083 1002 L HA -0.034 4.307 4.340 0.002 0.000 0.209 1002 L C 2.991 179.953 176.870 0.153 0.000 1.083 1002 L CA 1.694 56.679 54.840 0.241 0.000 0.752 1002 L CB -0.480 41.749 42.059 0.284 0.000 0.899 1002 L HN 0.882 nan 8.230 nan 0.000 0.433 1003 E N -0.364 119.892 120.200 0.092 0.000 2.085 1003 E HA -0.269 4.082 4.350 0.002 0.000 0.194 1003 E C 2.042 178.563 176.600 -0.132 0.000 0.994 1003 E CA 1.580 57.970 56.400 -0.017 0.000 0.801 1003 E CB 0.033 29.692 29.700 -0.069 0.000 0.743 1003 E HN 0.550 nan 8.360 nan 0.000 0.453 1004 H N 0.317 119.266 119.070 -0.203 0.000 2.290 1004 H HA -0.124 4.434 4.556 0.002 0.000 0.298 1004 H C 2.164 177.058 175.328 -0.723 0.000 1.087 1004 H CA 1.828 57.581 56.048 -0.492 0.000 1.291 1004 H CB -0.217 29.333 29.762 -0.352 0.000 1.369 1004 H HN 0.155 nan 8.280 nan 0.000 0.492 1005 L N -0.269 120.811 121.223 -0.238 0.000 2.046 1005 L HA -0.139 4.202 4.340 0.002 0.000 0.208 1005 L C 2.193 178.990 176.870 -0.121 0.000 1.077 1005 L CA 1.138 55.782 54.840 -0.326 0.000 0.747 1005 L CB -0.419 41.221 42.059 -0.698 0.000 0.896 1005 L HN 0.274 nan 8.230 nan 0.000 0.432 1006 I N -0.921 119.721 120.570 0.119 0.000 2.315 1006 I HA -0.312 3.859 4.170 0.002 0.000 0.248 1006 I C 2.825 179.053 176.117 0.185 0.000 1.117 1006 I CA 0.838 62.311 61.300 0.288 0.000 1.404 1006 I CB -0.385 37.745 38.000 0.216 0.000 1.071 1006 I HN 0.422 nan 8.210 nan 0.000 0.419 1007 C N 0.608 119.921 119.300 0.021 0.000 2.446 1007 C HA -0.206 4.255 4.460 0.002 0.000 0.277 1007 C C 2.898 177.998 174.990 0.183 0.000 1.275 1007 C CA 0.708 59.762 59.018 0.060 0.000 1.727 1007 C CB -0.896 26.765 27.740 -0.132 0.000 2.010 1007 C HN 0.459 nan 8.230 nan 0.000 0.486 1008 Y N 1.750 122.141 120.300 0.152 0.000 2.165 1008 Y HA -0.119 4.433 4.550 0.002 0.000 0.286 1008 Y C 2.918 178.935 175.900 0.195 0.000 1.155 1008 Y CA 1.670 59.849 58.100 0.131 0.000 1.164 1008 Y CB -1.372 37.134 38.460 0.076 0.000 0.978 1008 Y HN 0.320 nan 8.280 nan 0.000 0.513 1009 S N 0.044 115.982 115.700 0.397 0.000 2.359 1009 S HA -0.204 4.267 4.470 0.002 0.000 0.224 1009 S C 1.872 176.795 174.600 0.538 0.000 1.035 1009 S CA 1.401 59.865 58.200 0.440 0.000 1.018 1009 S CB -0.850 62.624 63.200 0.457 0.000 0.876 1009 S HN 0.445 nan 8.310 nan 0.000 0.448 1010 F N 2.409 122.526 119.950 0.280 0.000 2.095 1010 F HA -0.144 4.384 4.527 0.002 0.000 0.298 1010 F C 2.379 178.290 175.800 0.185 0.000 1.104 1010 F CA 1.534 59.660 58.000 0.210 0.000 1.232 1010 F CB -0.761 38.317 39.000 0.130 0.000 0.987 1010 F HN 0.189 nan 8.300 nan 0.000 0.475 1011 Q N -0.390 119.465 119.800 0.092 0.000 2.050 1011 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 1011 Q C 2.313 178.319 176.000 0.009 0.000 0.980 1011 Q CA 2.002 57.789 55.803 -0.027 0.000 0.840 1011 Q CB -0.460 28.339 28.738 0.102 0.000 0.898 1011 Q HN 0.350 nan 8.270 nan 0.000 0.424 1012 V N 0.877 120.878 119.914 0.146 0.000 2.407 1012 V HA -0.264 3.858 4.120 0.002 0.000 0.248 1012 V C 2.250 178.373 176.094 0.049 0.000 1.055 1012 V CA 1.696 64.091 62.300 0.159 0.000 1.049 1012 V CB -0.972 31.051 31.823 0.333 0.000 0.662 1012 V HN 0.383 nan 8.190 nan 0.000 0.455 1013 A N -0.184 122.688 122.820 0.087 0.000 1.902 1013 A HA -0.237 4.084 4.320 0.002 0.000 0.217 1013 A C 2.322 179.761 177.584 -0.243 0.000 1.181 1013 A CA 1.943 53.859 52.037 -0.201 0.000 0.623 1013 A CB -0.407 18.580 19.000 -0.023 0.000 0.818 1013 A HN 0.534 nan 8.150 nan 0.000 0.443 1014 K N -0.940 119.319 120.400 -0.234 0.000 2.057 1014 K HA -0.083 4.238 4.320 0.002 0.000 0.206 1014 K C 2.163 178.552 176.600 -0.351 0.000 1.050 1014 K CA 1.044 57.181 56.287 -0.249 0.000 0.935 1014 K CB -0.432 31.907 32.500 -0.268 0.000 0.715 1014 K HN 0.470 nan 8.250 nan 0.000 0.439 1015 G N 1.225 109.822 108.800 -0.339 0.000 2.418 1015 G HA2 -0.224 3.737 3.960 0.002 0.000 0.217 1015 G HA3 -0.224 3.737 3.960 0.002 0.000 0.217 1015 G C 1.457 176.169 174.900 -0.313 0.000 1.158 1015 G CA 0.537 45.391 45.100 -0.410 0.000 0.771 1015 G HN 0.065 nan 8.290 nan 0.000 0.545 1016 M N 0.549 119.888 119.600 -0.435 0.000 2.229 1016 M HA 0.034 4.515 4.480 0.002 0.000 0.264 1016 M C 2.214 178.127 176.300 -0.645 0.000 1.063 1016 M CA 0.868 55.720 55.300 -0.745 0.000 1.114 1016 M CB -0.896 30.771 32.600 -1.555 0.000 1.387 1016 M HN 0.474 nan 8.290 nan 0.000 0.420 1017 E N -0.426 119.534 120.200 -0.399 0.000 2.150 1017 E HA -0.209 4.143 4.350 0.002 0.000 0.193 1017 E C 1.972 178.522 176.600 -0.084 0.000 0.985 1017 E CA 0.839 57.170 56.400 -0.113 0.000 0.814 1017 E CB -0.121 29.563 29.700 -0.028 0.000 0.752 1017 E HN 0.387 nan 8.360 nan 0.000 0.466 1018 F N 1.205 120.966 119.950 -0.314 0.000 2.146 1018 F HA -0.114 4.414 4.527 0.002 0.000 0.298 1018 F C 1.849 177.536 175.800 -0.188 0.000 1.096 1018 F CA 1.226 59.051 58.000 -0.291 0.000 1.275 1018 F CB -0.106 38.546 39.000 -0.580 0.000 1.008 1018 F HN -0.020 nan 8.300 nan 0.000 0.480 1019 L N -0.092 121.024 121.223 -0.179 0.000 2.027 1019 L HA -0.128 4.213 4.340 0.002 0.000 0.206 1019 L C 2.840 179.623 176.870 -0.146 0.000 1.074 1019 L CA 1.125 55.856 54.840 -0.182 0.000 0.745 1019 L CB -1.231 40.794 42.059 -0.056 0.000 0.898 1019 L HN 0.216 nan 8.230 nan 0.000 0.433 1020 A N -0.633 122.137 122.820 -0.083 0.000 1.940 1020 A HA -0.205 4.116 4.320 0.002 0.000 0.219 1020 A C 2.465 180.037 177.584 -0.020 0.000 1.176 1020 A CA 2.105 54.157 52.037 0.024 0.000 0.631 1020 A CB -0.603 18.504 19.000 0.179 0.000 0.814 1020 A HN 0.384 nan 8.150 nan 0.000 0.446 1021 S N -0.841 114.808 115.700 -0.085 0.000 2.423 1021 S HA -0.074 4.397 4.470 0.002 0.000 0.231 1021 S C 1.645 176.165 174.600 -0.133 0.000 1.014 1021 S CA 1.176 59.317 58.200 -0.098 0.000 0.965 1021 S CB -0.173 62.954 63.200 -0.121 0.000 0.785 1021 S HN 0.593 nan 8.310 nan 0.000 0.495 1022 R N 0.580 120.960 120.500 -0.200 0.000 2.480 1022 R HA 0.258 4.599 4.340 0.002 0.000 0.277 1022 R C 0.027 176.298 176.300 -0.047 0.000 1.008 1022 R CA -0.012 55.988 56.100 -0.167 0.000 1.090 1022 R CB 0.020 30.133 30.300 -0.312 0.000 1.234 1022 R HN 0.166 nan 8.270 nan 0.000 0.549 1023 K N -1.166 119.218 120.400 -0.026 0.000 3.209 1023 K HA -0.202 4.119 4.320 0.002 0.000 0.289 1023 K C -0.737 175.875 176.600 0.020 0.000 1.191 1023 K CA 0.560 56.854 56.287 0.012 0.000 0.851 1023 K CB -2.317 30.197 32.500 0.023 0.000 1.242 1023 K HN 0.258 nan 8.250 nan 0.000 0.480 1024 C N 0.662 119.967 119.300 0.008 0.000 2.401 1024 C HA 0.609 5.071 4.460 0.002 0.000 0.365 1024 C C 0.710 175.738 174.990 0.064 0.000 1.250 1024 C CA -0.831 58.199 59.018 0.021 0.000 2.131 1024 C CB 0.004 27.743 27.740 -0.003 0.000 2.445 1024 C HN 0.250 nan 8.230 nan 0.000 0.550 1025 I N 2.829 123.445 120.570 0.076 0.000 2.436 1025 I HA 0.225 4.396 4.170 0.002 0.000 0.289 1025 I C 1.270 177.465 176.117 0.130 0.000 1.010 1025 I CA -0.275 61.108 61.300 0.139 0.000 1.098 1025 I CB 1.057 39.146 38.000 0.149 0.000 1.266 1025 I HN 0.781 nan 8.210 nan 0.000 0.434 1026 H N 6.362 125.497 119.070 0.110 0.000 2.363 1026 H HA 0.046 4.603 4.556 0.002 0.000 0.301 1026 H C 1.156 176.545 175.328 0.102 0.000 1.074 1026 H CA 1.861 57.962 56.048 0.090 0.000 1.354 1026 H CB 0.466 30.288 29.762 0.099 0.000 1.397 1026 H HN 0.654 nan 8.280 nan 0.000 0.516 1027 R N -1.049 119.652 120.500 0.334 0.000 3.769 1027 R HA -0.190 4.151 4.340 0.002 0.000 0.443 1027 R C -0.288 176.233 176.300 0.368 0.000 0.647 1027 R CA 1.522 57.814 56.100 0.321 0.000 1.563 1027 R CB -1.364 28.953 30.300 0.028 0.000 2.174 1027 R HN 0.333 nan 8.270 nan 0.000 0.403 1028 D N 0.199 120.884 120.400 0.475 0.000 2.952 1028 D HA 0.187 4.828 4.640 0.002 0.000 0.373 1028 D C -1.308 175.181 176.300 0.315 0.000 1.360 1028 D CA -0.394 53.817 54.000 0.351 0.000 0.788 1028 D CB 0.465 41.388 40.800 0.205 0.000 1.192 1028 D HN 0.020 nan 8.370 nan 0.000 0.462 1029 L N 1.701 123.076 121.223 0.254 0.000 2.385 1029 L HA 0.673 5.014 4.340 0.002 0.000 0.281 1029 L C -0.468 176.474 176.870 0.119 0.000 1.106 1029 L CA 0.164 55.025 54.840 0.035 0.000 0.856 1029 L CB 0.236 42.383 42.059 0.146 0.000 1.186 1029 L HN 0.237 nan 8.230 nan 0.000 0.453 1030 A N 3.852 126.661 122.820 -0.018 0.000 2.612 1030 A HA 0.713 5.034 4.320 0.002 0.000 0.293 1030 A C 0.559 178.165 177.584 0.037 0.000 1.075 1030 A CA -0.128 51.857 52.037 -0.086 0.000 0.680 1030 A CB 0.632 19.129 19.000 -0.839 0.000 1.279 1030 A HN 0.881 nan 8.150 nan 0.000 0.411 1031 A N 0.650 123.569 122.820 0.165 0.000 1.978 1031 A HA -0.157 4.164 4.320 0.002 0.000 0.220 1031 A C 1.930 179.551 177.584 0.061 0.000 1.170 1031 A CA 1.988 54.103 52.037 0.130 0.000 0.636 1031 A CB -0.631 18.482 19.000 0.188 0.000 0.810 1031 A HN 1.013 nan 8.150 nan 0.000 0.448 1032 R N -0.908 119.594 120.500 0.004 0.000 2.193 1032 R HA -0.018 4.323 4.340 0.002 0.000 0.229 1032 R C 0.437 176.780 176.300 0.071 0.000 1.110 1032 R CA 1.460 57.542 56.100 -0.030 0.000 0.988 1032 R CB -0.429 29.789 30.300 -0.136 0.000 0.871 1032 R HN 0.312 nan 8.270 nan 0.000 0.458 1033 N N 0.544 119.297 118.700 0.087 0.000 2.251 1033 N HA 0.167 4.908 4.740 0.002 0.000 0.217 1033 N C -0.755 174.821 175.510 0.110 0.000 1.124 1033 N CA 0.111 53.269 53.050 0.180 0.000 0.843 1033 N CB 0.634 39.219 38.487 0.163 0.000 1.024 1033 N HN 0.130 nan 8.380 nan 0.000 0.501 1034 I N 1.658 122.277 120.570 0.082 0.000 2.378 1034 I HA 0.362 4.533 4.170 0.002 0.000 0.291 1034 I C 0.084 176.218 176.117 0.029 0.000 0.992 1034 I CA -0.602 60.721 61.300 0.039 0.000 1.154 1034 I CB 1.540 39.553 38.000 0.021 0.000 1.315 1034 I HN -0.239 nan 8.210 nan 0.000 0.448 1035 L N 5.890 127.114 121.223 0.001 0.000 2.325 1035 L HA 0.485 4.826 4.340 0.002 0.000 0.278 1035 L C -0.421 176.398 176.870 -0.085 0.000 1.023 1035 L CA -0.943 53.884 54.840 -0.022 0.000 0.811 1035 L CB 2.073 44.113 42.059 -0.031 0.000 1.249 1035 L HN 0.334 nan 8.230 nan 0.000 0.431 1036 L N 2.143 123.299 121.223 -0.112 0.000 2.264 1036 L HA 0.436 4.777 4.340 0.002 0.000 0.289 1036 L C 0.182 177.052 176.870 -0.000 0.000 1.044 1036 L CA 0.727 55.477 54.840 -0.151 0.000 0.807 1036 L CB 1.459 43.293 42.059 -0.375 0.000 1.192 1036 L HN 0.649 nan 8.230 nan 0.000 0.425 1037 S N 2.553 118.263 115.700 0.016 0.000 2.718 1037 S HA 0.539 5.011 4.470 0.002 0.000 0.292 1037 S C -0.259 174.468 174.600 0.211 0.000 1.125 1037 S CA -0.605 57.625 58.200 0.051 0.000 1.013 1037 S CB 0.696 63.889 63.200 -0.012 0.000 1.192 1037 S HN 0.726 nan 8.310 nan 0.000 0.535 1038 E N 1.206 121.504 120.200 0.163 0.000 2.404 1038 E HA 0.245 4.596 4.350 0.002 0.000 0.261 1038 E C -0.241 176.435 176.600 0.126 0.000 1.074 1038 E CA 0.412 56.944 56.400 0.221 0.000 0.917 1038 E CB 0.155 29.932 29.700 0.129 0.000 0.965 1038 E HN 0.511 nan 8.360 nan 0.000 0.433 1039 K N 1.997 122.465 120.400 0.113 0.000 3.035 1039 K HA -0.334 3.987 4.320 0.002 0.000 0.262 1039 K C -0.791 175.854 176.600 0.075 0.000 1.024 1039 K CA 0.809 57.141 56.287 0.075 0.000 0.748 1039 K CB -1.846 30.688 32.500 0.056 0.000 1.247 1039 K HN 0.787 nan 8.250 nan 0.000 0.482 1040 N N -1.635 117.120 118.700 0.091 0.000 2.725 1040 N HA -0.183 4.558 4.740 0.002 0.000 0.249 1040 N C -0.628 174.996 175.510 0.189 0.000 1.103 1040 N CA 0.842 53.998 53.050 0.178 0.000 0.707 1040 N CB -0.498 38.113 38.487 0.206 0.000 1.043 1040 N HN 0.124 nan 8.380 nan 0.000 0.553 1041 V N 1.149 121.123 119.914 0.100 0.000 2.432 1041 V HA 0.422 4.543 4.120 0.002 0.000 0.275 1041 V C 0.762 176.878 176.094 0.036 0.000 1.043 1041 V CA -0.647 61.696 62.300 0.072 0.000 0.925 1041 V CB 1.311 33.154 31.823 0.033 0.000 0.985 1041 V HN 0.140 nan 8.190 nan 0.000 0.466 1042 V N 3.201 123.143 119.914 0.047 0.000 2.732 1042 V HA 0.761 4.882 4.120 0.002 0.000 0.310 1042 V C -0.472 175.620 176.094 -0.004 0.000 1.053 1042 V CA -0.963 61.329 62.300 -0.013 0.000 0.957 1042 V CB 1.663 33.467 31.823 -0.031 0.000 1.018 1042 V HN 0.835 nan 8.190 nan 0.000 0.452 1043 K N 3.414 123.802 120.400 -0.020 0.000 2.482 1043 K HA 0.633 4.954 4.320 0.002 0.000 0.251 1043 K C -1.195 175.402 176.600 -0.005 0.000 0.936 1043 K CA -0.593 55.685 56.287 -0.014 0.000 0.791 1043 K CB 2.552 35.036 32.500 -0.027 0.000 1.213 1043 K HN 0.704 nan 8.250 nan 0.000 0.428 1044 I N 3.437 124.008 120.570 0.002 0.000 2.471 1044 I HA 0.068 4.239 4.170 0.002 0.000 0.286 1044 I C 0.597 176.742 176.117 0.046 0.000 1.079 1044 I CA -0.217 61.093 61.300 0.017 0.000 1.398 1044 I CB 0.083 38.086 38.000 0.005 0.000 1.403 1044 I HN 0.717 nan 8.210 nan 0.000 0.530 1045 C N 3.614 122.956 119.300 0.070 0.000 3.119 1045 C HA 0.689 5.150 4.460 0.002 0.000 0.359 1045 C C -0.688 174.394 174.990 0.152 0.000 1.486 1045 C CA -0.620 58.419 59.018 0.034 0.000 1.556 1045 C CB 2.032 29.707 27.740 -0.108 0.000 2.063 1045 C HN 0.755 nan 8.230 nan 0.000 0.454 1046 D N 0.128 120.530 120.400 0.004 0.000 2.330 1046 D HA 0.432 5.073 4.640 0.002 0.000 0.249 1046 D C -0.710 175.568 176.300 -0.037 0.000 1.306 1046 D CA -0.196 53.822 54.000 0.029 0.000 0.956 1046 D CB 0.391 41.131 40.800 -0.100 0.000 1.261 1046 D HN 0.486 nan 8.370 nan 0.000 0.544 1068 P HA -0.156 nan 4.420 nan 0.000 0.217 1068 P C 1.668 179.210 177.300 0.403 0.000 1.148 1068 P CA 1.268 64.558 63.100 0.315 0.000 0.834 1068 P CB 0.360 32.154 31.700 0.156 0.000 0.783 1069 L N -0.795 120.572 121.223 0.240 0.000 2.187 1069 L HA -0.200 4.141 4.340 0.002 0.000 0.213 1069 L C 2.054 179.053 176.870 0.215 0.000 1.100 1069 L CA 1.526 56.467 54.840 0.169 0.000 0.765 1069 L CB -0.604 41.490 42.059 0.057 0.000 0.904 1069 L HN 0.027 nan 8.230 nan 0.000 0.437 1070 K N -1.243 119.263 120.400 0.176 0.000 2.504 1070 K HA -0.122 4.199 4.320 0.002 0.000 0.195 1070 K C 1.422 178.048 176.600 0.043 0.000 1.036 1070 K CA 0.692 56.978 56.287 -0.002 0.000 0.984 1070 K CB 0.053 32.350 32.500 -0.338 0.000 0.788 1070 K HN 0.454 nan 8.250 nan 0.000 0.488 1071 W N 0.188 121.658 121.300 0.284 0.000 3.103 1071 W HA 0.263 4.923 4.660 0.001 0.000 0.325 1071 W C 0.227 176.971 176.519 0.374 0.000 1.170 1071 W CA -0.463 57.096 57.345 0.355 0.000 1.712 1071 W CB 0.279 29.911 29.460 0.287 0.000 1.068 1071 W HN -0.025 nan 8.180 nan 0.000 0.592 1072 M N 0.750 120.585 119.600 0.391 0.000 2.216 1072 M HA 0.364 4.845 4.480 0.002 0.000 0.356 1072 M C 0.642 176.774 176.300 -0.281 0.000 1.205 1072 M CA -0.160 55.211 55.300 0.118 0.000 1.122 1072 M CB 1.274 33.899 32.600 0.042 0.000 1.571 1072 M HN -0.249 nan 8.290 nan 0.000 0.464 1073 A N 5.048 127.551 122.820 -0.528 0.000 2.425 1073 A HA 0.273 4.595 4.320 0.002 0.000 0.242 1073 A C -1.836 175.299 177.584 -0.747 0.000 1.077 1073 A CA -1.196 50.154 52.037 -1.144 0.000 0.781 1073 A CB -0.415 18.256 19.000 -0.548 0.000 1.020 1073 A HN 0.640 nan 8.150 nan 0.000 0.494 1074 P HA -0.241 nan 4.420 nan 0.000 0.216 1074 P C 1.385 178.632 177.300 -0.088 0.000 1.154 1074 P CA 1.823 64.737 63.100 -0.309 0.000 0.865 1074 P CB 0.072 31.586 31.700 -0.309 0.000 0.789 1075 E N -0.926 119.173 120.200 -0.168 0.000 2.204 1075 E HA -0.120 4.231 4.350 0.002 0.000 0.194 1075 E C 1.344 177.863 176.600 -0.135 0.000 0.989 1075 E CA 1.567 57.912 56.400 -0.091 0.000 0.824 1075 E CB -1.585 28.067 29.700 -0.080 0.000 0.756 1075 E HN 0.183 nan 8.360 nan 0.000 0.477 1076 T N 1.800 116.204 114.554 -0.251 0.000 2.812 1076 T HA 0.063 4.414 4.350 0.002 0.000 0.264 1076 T C 2.127 176.658 174.700 -0.282 0.000 1.042 1076 T CA 1.032 62.903 62.100 -0.382 0.000 1.140 1076 T CB -0.118 68.428 68.868 -0.536 0.000 0.870 1076 T HN 0.122 nan 8.240 nan 0.000 0.445 1077 I N 0.044 120.464 120.570 -0.250 0.000 2.142 1077 I HA -0.116 4.055 4.170 0.002 0.000 0.240 1077 I C 1.913 177.823 176.117 -0.345 0.000 1.078 1077 I CA 1.676 62.782 61.300 -0.322 0.000 1.343 1077 I CB -0.296 37.428 38.000 -0.460 0.000 1.046 1077 I HN 0.179 nan 8.210 nan 0.000 0.405 1078 F N 0.237 120.105 119.950 -0.136 0.000 2.473 1078 F HA -0.060 4.468 4.527 0.002 0.000 0.294 1078 F C 1.673 177.427 175.800 -0.078 0.000 1.103 1078 F CA 0.785 58.724 58.000 -0.100 0.000 1.442 1078 F CB -0.027 38.907 39.000 -0.109 0.000 1.097 1078 F HN 0.075 nan 8.300 nan 0.000 0.547 1079 D N -0.905 119.533 120.400 0.064 0.000 2.474 1079 D HA 0.123 4.765 4.640 0.002 0.000 0.213 1079 D C 0.436 176.736 176.300 -0.001 0.000 1.120 1079 D CA 0.064 54.081 54.000 0.028 0.000 0.836 1079 D CB 0.200 41.012 40.800 0.019 0.000 1.019 1079 D HN 0.008 nan 8.370 nan 0.000 0.507 1080 R N 0.333 120.806 120.500 -0.045 0.000 3.525 1080 R HA -0.124 4.217 4.340 0.002 0.000 0.276 1080 R C -0.644 175.648 176.300 -0.014 0.000 1.116 1080 R CA 0.130 56.212 56.100 -0.031 0.000 0.745 1080 R CB -2.212 28.128 30.300 0.067 0.000 1.185 1080 R HN 0.052 nan 8.270 nan 0.000 0.454 1081 V N 1.616 121.466 119.914 -0.108 0.000 2.406 1081 V HA 0.235 4.356 4.120 0.002 0.000 0.272 1081 V C -0.002 175.997 176.094 -0.159 0.000 1.043 1081 V CA -0.037 62.235 62.300 -0.046 0.000 0.915 1081 V CB 0.799 32.606 31.823 -0.027 0.000 0.988 1081 V HN 0.076 nan 8.190 nan 0.000 0.466 1082 Y N 3.478 123.803 120.300 0.041 0.000 2.334 1082 Y HA 0.610 5.161 4.550 0.002 0.000 0.336 1082 Y C 0.680 176.620 175.900 0.068 0.000 0.960 1082 Y CA -0.484 57.653 58.100 0.061 0.000 1.164 1082 Y CB 2.006 40.503 38.460 0.061 0.000 1.155 1082 Y HN 0.764 nan 8.280 nan 0.000 0.478 1083 T N -1.481 113.191 114.554 0.198 0.000 2.838 1083 T HA 0.454 4.806 4.350 0.002 0.000 0.292 1083 T C 0.795 175.610 174.700 0.191 0.000 1.113 1083 T CA -0.789 61.408 62.100 0.162 0.000 1.008 1083 T CB 0.836 69.767 68.868 0.104 0.000 1.259 1083 T HN 0.471 nan 8.240 nan 0.000 0.520 1084 I N 0.660 121.333 120.570 0.172 0.000 2.335 1084 I HA -0.218 3.953 4.170 0.002 0.000 0.251 1084 I C 2.632 178.844 176.117 0.158 0.000 1.129 1084 I CA 1.432 62.860 61.300 0.214 0.000 1.402 1084 I CB -0.372 37.737 38.000 0.183 0.000 1.069 1084 I HN 0.650 nan 8.210 nan 0.000 0.424 1085 Q N 0.266 120.124 119.800 0.097 0.000 2.167 1085 Q HA -0.147 4.194 4.340 0.002 0.000 0.202 1085 Q C 2.390 178.483 176.000 0.154 0.000 0.970 1085 Q CA 1.811 57.654 55.803 0.066 0.000 0.855 1085 Q CB -0.287 28.484 28.738 0.054 0.000 0.911 1085 Q HN 0.609 nan 8.270 nan 0.000 0.438 1086 S N -0.089 115.718 115.700 0.179 0.000 2.436 1086 S HA -0.094 4.377 4.470 0.002 0.000 0.228 1086 S C 1.250 176.063 174.600 0.354 0.000 1.014 1086 S CA 0.875 59.207 58.200 0.220 0.000 0.950 1086 S CB -0.056 63.196 63.200 0.087 0.000 0.784 1086 S HN 0.165 nan 8.310 nan 0.000 0.504 1087 D N 1.693 122.315 120.400 0.371 0.000 2.178 1087 D HA -0.003 4.638 4.640 0.002 0.000 0.202 1087 D C 2.016 178.658 176.300 0.570 0.000 0.974 1087 D CA 0.737 55.038 54.000 0.503 0.000 0.841 1087 D CB -0.351 40.793 40.800 0.574 0.000 0.953 1087 D HN 0.319 nan 8.370 nan 0.000 0.478 1088 V N 0.781 120.856 119.914 0.268 0.000 2.343 1088 V HA -0.193 3.928 4.120 0.002 0.000 0.247 1088 V C 2.190 178.499 176.094 0.357 0.000 1.051 1088 V CA 1.208 63.535 62.300 0.044 0.000 1.036 1088 V CB -0.471 31.178 31.823 -0.289 0.000 0.654 1088 V HN 0.398 nan 8.190 nan 0.000 0.451 1089 W N 1.251 122.707 121.300 0.260 0.000 2.317 1089 W HA -0.244 4.417 4.660 0.001 0.000 0.318 1089 W C 2.529 179.347 176.519 0.499 0.000 1.227 1089 W CA 2.356 59.934 57.345 0.389 0.000 1.269 1089 W CB -0.634 29.011 29.460 0.309 0.000 1.155 1089 W HN 0.328 nan 8.180 nan 0.000 0.484 1090 S N 0.668 116.840 115.700 0.787 0.000 2.382 1090 S HA -0.236 4.235 4.470 0.002 0.000 0.228 1090 S C 1.558 176.528 174.600 0.617 0.000 1.027 1090 S CA 1.596 60.230 58.200 0.724 0.000 0.991 1090 S CB -1.086 62.502 63.200 0.647 0.000 0.823 1090 S HN 0.328 nan 8.310 nan 0.000 0.469 1091 F N 2.634 122.849 119.950 0.441 0.000 2.126 1091 F HA -0.095 4.434 4.527 0.002 0.000 0.299 1091 F C 2.286 178.256 175.800 0.283 0.000 1.096 1091 F CA 1.331 59.557 58.000 0.376 0.000 1.255 1091 F CB -0.988 38.288 39.000 0.459 0.000 0.997 1091 F HN 0.225 nan 8.300 nan 0.000 0.479 1092 G N -0.178 108.750 108.800 0.213 0.000 2.440 1092 G HA2 -0.236 3.725 3.960 0.002 0.000 0.218 1092 G HA3 -0.236 3.725 3.960 0.002 0.000 0.218 1092 G C 1.714 176.749 174.900 0.224 0.000 1.154 1092 G CA 1.308 46.335 45.100 -0.122 0.000 0.767 1092 G HN 0.354 nan 8.290 nan 0.000 0.552 1093 V N 0.760 121.005 119.914 0.552 0.000 2.427 1093 V HA -0.104 4.018 4.120 0.002 0.000 0.248 1093 V C 2.640 178.978 176.094 0.405 0.000 1.051 1093 V CA 1.450 64.024 62.300 0.456 0.000 1.048 1093 V CB -0.467 31.465 31.823 0.183 0.000 0.666 1093 V HN 0.349 nan 8.190 nan 0.000 0.456 1094 L N -0.052 121.392 121.223 0.368 0.000 2.042 1094 L HA -0.143 4.199 4.340 0.002 0.000 0.210 1094 L C 2.191 179.152 176.870 0.152 0.000 1.076 1094 L CA 1.836 56.843 54.840 0.279 0.000 0.749 1094 L CB -0.678 41.488 42.059 0.178 0.000 0.893 1094 L HN 0.206 nan 8.230 nan 0.000 0.432 1095 L N -2.082 119.136 121.223 -0.008 0.000 2.042 1095 L HA -0.266 4.075 4.340 0.002 0.000 0.210 1095 L C 2.438 179.489 176.870 0.303 0.000 1.076 1095 L CA 1.889 56.772 54.840 0.071 0.000 0.749 1095 L CB -0.797 41.194 42.059 -0.113 0.000 0.893 1095 L HN 0.500 nan 8.230 nan 0.000 0.432 1096 W N 1.293 122.683 121.300 0.150 0.000 2.358 1096 W HA -0.201 4.459 4.660 0.001 0.000 0.303 1096 W C 2.447 179.071 176.519 0.176 0.000 1.208 1096 W CA 1.663 59.127 57.345 0.198 0.000 1.274 1096 W CB 0.048 29.660 29.460 0.253 0.000 1.138 1096 W HN 0.100 nan 8.180 nan 0.000 0.515 1097 E N 0.021 120.498 120.200 0.462 0.000 2.077 1097 E HA -0.250 4.101 4.350 0.002 0.000 0.193 1097 E C 2.088 178.740 176.600 0.086 0.000 0.989 1097 E CA 1.836 58.419 56.400 0.306 0.000 0.800 1097 E CB -0.467 29.463 29.700 0.384 0.000 0.746 1097 E HN 0.376 nan 8.360 nan 0.000 0.452 1098 I N 0.073 120.702 120.570 0.099 0.000 2.142 1098 I HA -0.240 3.931 4.170 0.002 0.000 0.240 1098 I C 1.546 177.524 176.117 -0.232 0.000 1.078 1098 I CA 1.198 62.470 61.300 -0.048 0.000 1.343 1098 I CB -0.152 37.835 38.000 -0.023 0.000 1.046 1098 I HN 0.025 nan 8.210 nan 0.000 0.405 1099 F N 0.514 120.410 119.950 -0.090 0.000 2.693 1099 F HA 0.014 4.542 4.527 0.002 0.000 0.303 1099 F C 1.953 177.628 175.800 -0.207 0.000 1.143 1099 F CA 0.178 58.108 58.000 -0.117 0.000 1.389 1099 F CB -0.192 38.765 39.000 -0.072 0.000 1.060 1099 F HN 0.075 nan 8.300 nan 0.000 0.535 1100 S N -1.217 114.347 115.700 -0.226 0.000 2.603 1100 S HA 0.218 4.690 4.470 0.002 0.000 0.232 1100 S C 0.501 175.003 174.600 -0.163 0.000 1.016 1100 S CA -0.244 57.789 58.200 -0.279 0.000 0.976 1100 S CB -0.381 62.308 63.200 -0.851 0.000 0.921 1100 S HN 0.233 nan 8.310 nan 0.000 0.516 1101 L N 1.453 122.507 121.223 -0.281 0.000 3.746 1101 L HA -0.197 4.144 4.340 0.002 0.000 0.542 1101 L C 1.081 177.855 176.870 -0.160 0.000 1.268 1101 L CA 0.325 54.969 54.840 -0.326 0.000 0.818 1101 L CB -1.987 39.712 42.059 -0.600 0.000 1.472 1101 L HN 0.770 nan 8.230 nan 0.000 0.843 1102 G N -0.749 108.009 108.800 -0.069 0.000 2.176 1102 G HA2 -0.086 3.875 3.960 0.002 0.000 0.252 1102 G HA3 -0.086 3.875 3.960 0.002 0.000 0.252 1102 G C 0.486 175.432 174.900 0.076 0.000 1.024 1102 G CA 0.372 45.487 45.100 0.025 0.000 0.755 1102 G HN 1.390 nan 8.290 nan 0.000 0.507 1103 A N -0.271 122.593 122.820 0.073 0.000 2.366 1103 A HA 0.747 5.068 4.320 0.002 0.000 0.249 1103 A C 1.003 178.798 177.584 0.350 0.000 1.084 1103 A CA 0.907 53.045 52.037 0.169 0.000 0.794 1103 A CB 0.723 19.788 19.000 0.109 0.000 1.034 1103 A HN 1.626 nan 8.150 nan 0.000 0.491 1104 S N 1.644 117.521 115.700 0.294 0.000 2.505 1104 S HA 0.428 4.899 4.470 0.002 0.000 0.276 1104 S C -2.368 172.322 174.600 0.150 0.000 1.274 1104 S CA -1.315 57.028 58.200 0.238 0.000 1.053 1104 S CB -0.121 63.170 63.200 0.153 0.000 0.919 1104 S HN 0.473 nan 8.310 nan 0.000 0.490 1105 P HA 0.061 nan 4.420 nan 0.000 0.266 1105 P C -0.892 176.109 177.300 -0.498 0.000 1.193 1105 P CA 0.304 62.976 63.100 -0.713 0.000 0.770 1105 P CB -0.122 31.091 31.700 -0.812 0.000 0.836 1106 Y N -0.309 119.579 120.300 -0.688 0.000 2.983 1106 Y HA -0.171 4.380 4.550 0.002 0.000 0.185 1106 Y C -1.541 174.231 175.900 -0.214 0.000 1.476 1106 Y CA -0.540 57.331 58.100 -0.382 0.000 0.866 1106 Y CB -2.300 35.993 38.460 -0.279 0.000 1.331 1106 Y HN 0.378 nan 8.280 nan 0.000 0.403 1107 P HA 0.151 nan 4.420 nan 0.000 0.262 1107 P C 1.167 178.488 177.300 0.036 0.000 1.199 1107 P CA 1.607 64.732 63.100 0.042 0.000 0.763 1107 P CB 1.125 32.895 31.700 0.117 0.000 0.790 1108 G N 2.025 110.839 108.800 0.022 0.000 2.168 1108 G HA2 -0.221 3.740 3.960 0.002 0.000 0.263 1108 G HA3 -0.221 3.740 3.960 0.002 0.000 0.263 1108 G C 0.031 174.933 174.900 0.004 0.000 0.977 1108 G CA -0.013 45.096 45.100 0.014 0.000 0.659 1108 G HN 0.531 nan 8.290 nan 0.000 0.533 1109 V N 0.788 120.699 119.914 -0.005 0.000 2.432 1109 V HA 0.394 4.515 4.120 0.002 0.000 0.275 1109 V C 0.903 176.942 176.094 -0.091 0.000 1.043 1109 V CA -0.597 61.693 62.300 -0.017 0.000 0.925 1109 V CB 1.645 33.487 31.823 0.033 0.000 0.985 1109 V HN 0.378 nan 8.190 nan 0.000 0.466 1110 K N 4.492 124.854 120.400 -0.064 0.000 2.368 1110 K HA 0.246 4.567 4.320 0.002 0.000 0.282 1110 K C -0.310 176.196 176.600 -0.156 0.000 1.035 1110 K CA -0.502 55.733 56.287 -0.087 0.000 0.973 1110 K CB 0.425 32.903 32.500 -0.037 0.000 0.957 1110 K HN 0.484 nan 8.250 nan 0.000 0.474 1111 I N 6.145 126.570 120.570 -0.240 0.000 2.206 1111 I HA 0.059 4.230 4.170 0.002 0.000 0.292 1111 I C -0.052 175.987 176.117 -0.130 0.000 1.156 1111 I CA -0.294 60.779 61.300 -0.378 0.000 1.356 1111 I CB -1.209 36.490 38.000 -0.500 0.000 1.494 1111 I HN 0.677 nan 8.210 nan 0.000 0.601 1112 D N 2.632 123.026 120.400 -0.010 0.000 2.658 1112 D HA 0.237 4.878 4.640 0.002 0.000 0.243 1112 D C 0.719 177.063 176.300 0.073 0.000 1.159 1112 D CA -0.507 53.506 54.000 0.022 0.000 1.084 1112 D CB 0.609 41.417 40.800 0.012 0.000 1.227 1112 D HN 0.150 nan 8.370 nan 0.000 0.636 1113 E N -0.807 119.419 120.200 0.043 0.000 2.208 1113 E HA -0.087 4.264 4.350 0.002 0.000 0.193 1113 E C 1.438 178.074 176.600 0.059 0.000 0.988 1113 E CA 0.558 56.984 56.400 0.044 0.000 0.828 1113 E CB 0.148 29.866 29.700 0.030 0.000 0.763 1113 E HN 0.336 nan 8.360 nan 0.000 0.478 1114 E N 0.376 120.611 120.200 0.057 0.000 2.107 1114 E HA -0.151 4.200 4.350 0.002 0.000 0.191 1114 E C 1.743 178.369 176.600 0.043 0.000 0.982 1114 E CA 0.551 56.977 56.400 0.044 0.000 0.809 1114 E CB -0.253 29.469 29.700 0.037 0.000 0.756 1114 E HN 0.264 nan 8.360 nan 0.000 0.459 1115 F N 1.047 120.952 119.950 -0.075 0.000 2.095 1115 F HA -0.255 4.274 4.527 0.002 0.000 0.298 1115 F C 2.299 178.028 175.800 -0.118 0.000 1.104 1115 F CA 1.419 59.338 58.000 -0.134 0.000 1.232 1115 F CB -0.467 38.415 39.000 -0.197 0.000 0.987 1115 F HN -0.015 nan 8.300 nan 0.000 0.475 1116 C N 1.044 120.220 119.300 -0.206 0.000 2.440 1116 C HA -0.084 4.377 4.460 0.002 0.000 0.278 1116 C C 2.879 177.890 174.990 0.035 0.000 1.295 1116 C CA 0.983 59.877 59.018 -0.207 0.000 1.738 1116 C CB -1.292 26.383 27.740 -0.108 0.000 1.987 1116 C HN 0.500 nan 8.230 nan 0.000 0.492 1117 R N 0.876 121.405 120.500 0.048 0.000 2.073 1117 R HA -0.105 4.236 4.340 0.002 0.000 0.234 1117 R C 2.445 178.691 176.300 -0.091 0.000 1.134 1117 R CA 1.459 57.564 56.100 0.009 0.000 0.952 1117 R CB -0.274 30.029 30.300 0.006 0.000 0.850 1117 R HN 0.532 nan 8.270 nan 0.000 0.433 1118 R N 0.112 120.537 120.500 -0.125 0.000 2.092 1118 R HA -0.132 4.209 4.340 0.002 0.000 0.231 1118 R C 2.354 178.548 176.300 -0.176 0.000 1.119 1118 R CA 1.046 57.066 56.100 -0.133 0.000 0.970 1118 R CB -0.329 29.906 30.300 -0.109 0.000 0.864 1118 R HN 0.168 nan 8.270 nan 0.000 0.440 1119 L N 1.555 122.592 121.223 -0.309 0.000 2.027 1119 L HA -0.172 4.169 4.340 0.002 0.000 0.206 1119 L C 2.335 179.123 176.870 -0.137 0.000 1.074 1119 L CA 1.781 56.453 54.840 -0.279 0.000 0.745 1119 L CB -0.305 41.428 42.059 -0.544 0.000 0.898 1119 L HN -0.017 nan 8.230 nan 0.000 0.433 1120 K N -0.458 119.853 120.400 -0.148 0.000 2.147 1120 K HA -0.191 4.130 4.320 0.002 0.000 0.205 1120 K C 1.596 178.096 176.600 -0.166 0.000 1.049 1120 K CA 1.761 57.925 56.287 -0.205 0.000 0.936 1120 K CB -0.070 32.149 32.500 -0.468 0.000 0.722 1120 K HN 0.463 nan 8.250 nan 0.000 0.446 1121 E N -1.203 118.916 120.200 -0.135 0.000 2.489 1121 E HA 0.054 4.405 4.350 0.002 0.000 0.193 1121 E C 0.422 176.985 176.600 -0.061 0.000 1.057 1121 E CA 0.363 56.704 56.400 -0.099 0.000 0.866 1121 E CB 0.603 30.248 29.700 -0.092 0.000 0.916 1121 E HN 0.613 nan 8.360 nan 0.000 0.500 1122 G N 1.346 110.121 108.800 -0.042 0.000 2.168 1122 G HA2 -0.203 3.758 3.960 0.002 0.000 0.197 1122 G HA3 -0.203 3.758 3.960 0.002 0.000 0.197 1122 G C 0.339 175.243 174.900 0.006 0.000 0.997 1122 G CA -0.053 45.042 45.100 -0.008 0.000 0.658 1122 G HN 0.188 nan 8.290 nan 0.000 0.513 1123 T N 2.462 117.008 114.554 -0.012 0.000 2.851 1123 T HA 0.606 4.958 4.350 0.002 0.000 0.298 1123 T C 0.397 175.108 174.700 0.019 0.000 0.977 1123 T CA 0.053 62.155 62.100 0.003 0.000 1.126 1123 T CB 1.218 70.077 68.868 -0.016 0.000 0.916 1123 T HN 0.309 nan 8.240 nan 0.000 0.529 1124 R N 2.192 122.718 120.500 0.045 0.000 2.854 1124 R HA 0.449 4.790 4.340 0.002 0.000 0.271 1124 R C 0.004 176.313 176.300 0.014 0.000 0.994 1124 R CA -1.035 55.070 56.100 0.007 0.000 0.945 1124 R CB 1.329 31.706 30.300 0.128 0.000 1.194 1124 R HN 0.621 nan 8.270 nan 0.000 0.476 1125 M N 1.878 121.350 119.600 -0.213 0.000 2.252 1125 M HA 0.083 4.564 4.480 0.002 0.000 0.329 1125 M C 0.722 177.154 176.300 0.220 0.000 1.101 1125 M CA 0.871 56.045 55.300 -0.209 0.000 1.117 1125 M CB 0.404 32.521 32.600 -0.805 0.000 1.563 1125 M HN 0.152 nan 8.290 nan 0.000 0.445 1126 R N 1.219 121.831 120.500 0.187 0.000 2.637 1126 R HA 0.481 4.822 4.340 0.002 0.000 0.269 1126 R C -0.111 176.241 176.300 0.087 0.000 1.089 1126 R CA -0.636 55.558 56.100 0.156 0.000 1.177 1126 R CB 0.395 30.736 30.300 0.069 0.000 1.091 1126 R HN 0.784 nan 8.270 nan 0.000 0.540 1127 A N 3.275 125.772 122.820 -0.537 0.000 2.546 1127 A HA 0.159 4.480 4.320 0.002 0.000 0.243 1127 A C -1.809 175.635 177.584 -0.234 0.000 1.063 1127 A CA -0.887 50.707 52.037 -0.738 0.000 0.757 1127 A CB -0.506 17.923 19.000 -0.952 0.000 0.991 1127 A HN 0.448 nan 8.150 nan 0.000 0.503 1128 P HA 0.210 nan 4.420 nan 0.000 0.277 1128 P C -0.278 176.836 177.300 -0.309 0.000 1.271 1128 P CA -0.380 62.474 63.100 -0.409 0.000 0.795 1128 P CB 0.659 31.812 31.700 -0.912 0.000 1.101 1129 D N -0.893 119.290 120.400 -0.361 0.000 2.264 1129 D HA -0.107 4.534 4.640 0.002 0.000 0.208 1129 D C 0.797 176.711 176.300 -0.644 0.000 0.966 1129 D CA 1.730 55.418 54.000 -0.520 0.000 0.864 1129 D CB -0.373 39.996 40.800 -0.718 0.000 0.933 1129 D HN 0.467 nan 8.370 nan 0.000 0.499 1130 Y N -0.537 119.638 120.300 -0.209 0.000 2.584 1130 Y HA 0.219 4.770 4.550 0.001 0.000 0.254 1130 Y C 1.015 176.989 175.900 0.122 0.000 1.177 1130 Y CA -0.381 57.617 58.100 -0.170 0.000 1.216 1130 Y CB 0.378 38.559 38.460 -0.466 0.000 1.172 1130 Y HN -0.274 nan 8.280 nan 0.000 0.529 1131 T N 1.109 115.750 114.554 0.145 0.000 2.868 1131 T HA 0.298 4.649 4.350 0.002 0.000 0.292 1131 T C 0.571 175.285 174.700 0.023 0.000 1.028 1131 T CA -0.222 61.915 62.100 0.061 0.000 1.059 1131 T CB 0.593 69.401 68.868 -0.099 0.000 0.991 1131 T HN 0.359 nan 8.240 nan 0.000 0.531 1132 T N 2.065 116.574 114.554 -0.077 0.000 2.943 1132 T HA 0.474 4.825 4.350 0.002 0.000 0.284 1132 T C -1.942 172.737 174.700 -0.035 0.000 1.015 1132 T CA -1.774 60.312 62.100 -0.023 0.000 1.042 1132 T CB 1.122 69.983 68.868 -0.011 0.000 1.055 1132 T HN 0.299 nan 8.240 nan 0.000 0.500 1133 P HA -0.054 nan 4.420 nan 0.000 0.216 1133 P C 1.119 178.443 177.300 0.039 0.000 1.150 1133 P CA 1.022 64.148 63.100 0.043 0.000 0.837 1133 P CB 0.071 31.794 31.700 0.038 0.000 0.786 1134 E N -1.544 118.661 120.200 0.007 0.000 2.106 1134 E HA -0.139 4.212 4.350 0.002 0.000 0.192 1134 E C 1.904 178.497 176.600 -0.010 0.000 0.984 1134 E CA 1.014 57.426 56.400 0.021 0.000 0.806 1134 E CB -0.782 28.930 29.700 0.020 0.000 0.750 1134 E HN 0.121 nan 8.360 nan 0.000 0.458 1135 M N -0.766 118.762 119.600 -0.120 0.000 2.175 1135 M HA -0.083 4.398 4.480 0.002 0.000 0.264 1135 M C 1.799 177.989 176.300 -0.183 0.000 1.063 1135 M CA 1.255 56.401 55.300 -0.257 0.000 1.119 1135 M CB -0.282 31.903 32.600 -0.692 0.000 1.377 1135 M HN 0.193 nan 8.290 nan 0.000 0.415 1136 Y N 0.035 120.200 120.300 -0.225 0.000 2.242 1136 Y HA -0.202 4.349 4.550 0.002 0.000 0.291 1136 Y C 2.369 178.168 175.900 -0.168 0.000 1.137 1136 Y CA 2.036 60.033 58.100 -0.173 0.000 1.181 1136 Y CB -0.604 37.803 38.460 -0.089 0.000 0.989 1136 Y HN 0.354 nan 8.280 nan 0.000 0.527 1137 Q N -0.156 119.523 119.800 -0.203 0.000 2.124 1137 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 1137 Q C 2.053 177.886 176.000 -0.279 0.000 0.977 1137 Q CA 2.513 58.161 55.803 -0.258 0.000 0.850 1137 Q CB -0.657 28.018 28.738 -0.104 0.000 0.901 1137 Q HN 0.441 nan 8.270 nan 0.000 0.429 1138 T N 0.312 114.748 114.554 -0.197 0.000 2.788 1138 T HA -0.124 4.227 4.350 0.002 0.000 0.268 1138 T C 1.695 176.183 174.700 -0.352 0.000 1.044 1138 T CA 1.611 63.607 62.100 -0.174 0.000 1.139 1138 T CB -0.178 68.701 68.868 0.018 0.000 0.867 1138 T HN 0.314 nan 8.240 nan 0.000 0.454 1139 M N 0.541 119.814 119.600 -0.546 0.000 2.086 1139 M HA -0.003 4.478 4.480 0.002 0.000 0.261 1139 M C 2.195 177.662 176.300 -1.389 0.000 1.067 1139 M CA 1.584 56.232 55.300 -1.086 0.000 1.116 1139 M CB -0.648 31.270 32.600 -1.137 0.000 1.348 1139 M HN 0.174 nan 8.290 nan 0.000 0.407 1140 L N -0.127 120.554 121.223 -0.902 0.000 2.079 1140 L HA -0.247 4.094 4.340 0.002 0.000 0.210 1140 L C 1.979 178.669 176.870 -0.300 0.000 1.081 1140 L CA 0.960 55.500 54.840 -0.501 0.000 0.752 1140 L CB -0.974 40.829 42.059 -0.427 0.000 0.896 1140 L HN 0.306 nan 8.230 nan 0.000 0.433 1141 D N -0.265 119.960 120.400 -0.292 0.000 2.117 1141 D HA -0.157 4.485 4.640 0.002 0.000 0.197 1141 D C 2.264 178.498 176.300 -0.111 0.000 0.987 1141 D CA 1.343 55.258 54.000 -0.141 0.000 0.829 1141 D CB -0.387 40.321 40.800 -0.154 0.000 0.961 1141 D HN 0.370 nan 8.370 nan 0.000 0.460 1142 C N 0.294 119.438 119.300 -0.259 0.000 2.419 1142 C HA -0.117 4.344 4.460 0.002 0.000 0.281 1142 C C 1.652 176.589 174.990 -0.089 0.000 1.336 1142 C CA -0.124 58.784 59.018 -0.184 0.000 1.770 1142 C CB -0.988 26.594 27.740 -0.264 0.000 1.929 1142 C HN 0.432 nan 8.230 nan 0.000 0.509 1143 W N 0.541 121.643 121.300 -0.330 0.000 3.391 1143 W HA 0.269 4.930 4.660 0.002 0.000 0.372 1143 W C 1.009 177.502 176.519 -0.043 0.000 1.171 1143 W CA -0.711 56.238 57.345 -0.661 0.000 1.862 1143 W CB -1.729 27.200 29.460 -0.884 0.000 1.048 1143 W HN 0.448 nan 8.180 nan 0.000 0.726 1144 H N 0.094 119.290 119.070 0.211 0.000 2.848 1144 H HA 0.082 4.639 4.556 0.002 0.000 0.341 1144 H C 1.509 177.028 175.328 0.318 0.000 1.060 1144 H CA 1.513 57.682 56.048 0.202 0.000 1.444 1144 H CB 1.244 31.066 29.762 0.099 0.000 1.446 1144 H HN 0.217 nan 8.280 nan 0.000 0.583 1145 G N 4.524 113.462 108.800 0.231 0.000 2.422 1145 G HA2 -0.145 3.816 3.960 0.002 0.000 0.218 1145 G HA3 -0.145 3.816 3.960 0.002 0.000 0.218 1145 G C 0.391 175.458 174.900 0.278 0.000 1.146 1145 G CA 0.245 45.485 45.100 0.234 0.000 0.769 1145 G HN 0.536 nan 8.290 nan 0.000 0.547 1146 E N 0.545 121.033 120.200 0.481 0.000 2.089 1146 E HA 0.205 4.556 4.350 0.002 0.000 0.284 1146 E C -1.568 175.117 176.600 0.142 0.000 1.023 1146 E CA -2.160 54.378 56.400 0.231 0.000 0.819 1146 E CB 1.759 31.547 29.700 0.146 0.000 1.076 1146 E HN 0.046 nan 8.360 nan 0.000 0.396 1147 P HA -0.190 nan 4.420 nan 0.000 0.216 1147 P C 1.314 178.622 177.300 0.014 0.000 1.150 1147 P CA 1.384 64.532 63.100 0.081 0.000 0.843 1147 P CB 0.265 32.000 31.700 0.058 0.000 0.787 1148 S N -1.798 113.891 115.700 -0.019 0.000 2.515 1148 S HA -0.080 4.391 4.470 0.002 0.000 0.231 1148 S C 1.626 176.158 174.600 -0.114 0.000 0.987 1148 S CA 0.655 58.825 58.200 -0.051 0.000 0.936 1148 S CB -0.758 62.419 63.200 -0.038 0.000 0.766 1148 S HN 0.088 nan 8.310 nan 0.000 0.528 1149 Q N 0.707 120.382 119.800 -0.208 0.000 2.319 1149 Q HA 0.300 4.641 4.340 0.002 0.000 0.202 1149 Q C 0.095 175.903 176.000 -0.319 0.000 0.896 1149 Q CA 0.109 55.675 55.803 -0.394 0.000 0.942 1149 Q CB 0.208 28.404 28.738 -0.903 0.000 1.083 1149 Q HN 0.626 nan 8.270 nan 0.000 0.510 1150 R N 1.993 122.406 120.500 -0.145 0.000 2.539 1150 R HA 0.243 4.584 4.340 0.002 0.000 0.275 1150 R C -2.059 174.178 176.300 -0.104 0.000 1.077 1150 R CA -1.505 54.557 56.100 -0.064 0.000 1.097 1150 R CB -0.104 30.209 30.300 0.021 0.000 1.018 1150 R HN -0.019 nan 8.270 nan 0.000 0.483 1151 P HA -0.037 nan 4.420 nan 0.000 0.269 1151 P C -0.280 176.912 177.300 -0.179 0.000 1.215 1151 P CA -0.161 62.863 63.100 -0.126 0.000 0.780 1151 P CB 0.496 32.127 31.700 -0.115 0.000 0.898 1152 T N -1.458 113.009 114.554 -0.146 0.000 2.788 1152 T HA 0.198 4.549 4.350 0.002 0.000 0.287 1152 T C 1.099 175.681 174.700 -0.196 0.000 1.007 1152 T CA -0.260 61.737 62.100 -0.171 0.000 1.005 1152 T CB 0.018 68.851 68.868 -0.059 0.000 1.012 1152 T HN 0.088 nan 8.240 nan 0.000 0.530 1153 F N 0.619 120.529 119.950 -0.067 0.000 2.171 1153 F HA -0.016 4.512 4.527 0.002 0.000 0.300 1153 F C 3.044 178.798 175.800 -0.077 0.000 1.090 1153 F CA 1.238 59.162 58.000 -0.128 0.000 1.293 1153 F CB -1.106 37.806 39.000 -0.147 0.000 1.013 1153 F HN 0.562 nan 8.300 nan 0.000 0.486 1154 S N -0.288 115.488 115.700 0.126 0.000 2.370 1154 S HA -0.226 4.245 4.470 0.002 0.000 0.226 1154 S C 1.919 176.567 174.600 0.081 0.000 1.033 1154 S CA 1.602 59.855 58.200 0.088 0.000 1.011 1154 S CB -0.386 62.852 63.200 0.064 0.000 0.852 1154 S HN 0.471 nan 8.310 nan 0.000 0.457 1155 E N 0.701 120.929 120.200 0.048 0.000 2.106 1155 E HA -0.040 4.311 4.350 0.002 0.000 0.192 1155 E C 2.012 178.669 176.600 0.095 0.000 0.984 1155 E CA 0.734 57.162 56.400 0.046 0.000 0.806 1155 E CB -0.224 29.470 29.700 -0.009 0.000 0.750 1155 E HN 0.406 nan 8.360 nan 0.000 0.458 1156 L N 0.345 121.619 121.223 0.084 0.000 2.093 1156 L HA -0.163 4.178 4.340 0.002 0.000 0.208 1156 L C 2.406 179.417 176.870 0.234 0.000 1.085 1156 L CA 0.594 55.526 54.840 0.153 0.000 0.755 1156 L CB -0.304 41.786 42.059 0.052 0.000 0.904 1156 L HN 0.044 nan 8.230 nan 0.000 0.435 1157 V N -0.066 119.968 119.914 0.199 0.000 2.295 1157 V HA -0.297 3.824 4.120 0.002 0.000 0.246 1157 V C 2.532 178.840 176.094 0.356 0.000 1.049 1157 V CA 2.100 64.568 62.300 0.279 0.000 1.024 1157 V CB -0.381 31.534 31.823 0.153 0.000 0.648 1157 V HN 0.452 nan 8.190 nan 0.000 0.447 1158 E N -0.108 120.231 120.200 0.232 0.000 2.047 1158 E HA -0.252 4.099 4.350 0.002 0.000 0.191 1158 E C 2.152 178.849 176.600 0.161 0.000 0.987 1158 E CA 1.839 58.348 56.400 0.181 0.000 0.799 1158 E CB -0.407 29.371 29.700 0.130 0.000 0.752 1158 E HN 0.748 nan 8.360 nan 0.000 0.449 1159 H N -0.018 119.101 119.070 0.082 0.000 2.290 1159 H HA -0.058 4.499 4.556 0.002 0.000 0.298 1159 H C 1.921 177.281 175.328 0.054 0.000 1.087 1159 H CA 2.241 58.321 56.048 0.053 0.000 1.291 1159 H CB -0.350 29.440 29.762 0.047 0.000 1.369 1159 H HN 0.206 nan 8.280 nan 0.000 0.492 1160 L N -0.714 120.546 121.223 0.061 0.000 2.083 1160 L HA -0.067 4.274 4.340 0.002 0.000 0.209 1160 L C 2.840 179.595 176.870 -0.191 0.000 1.083 1160 L CA 1.045 55.895 54.840 0.016 0.000 0.752 1160 L CB -0.739 41.512 42.059 0.320 0.000 0.899 1160 L HN 0.479 nan 8.230 nan 0.000 0.433 1161 G N 0.008 108.654 108.800 -0.258 0.000 2.422 1161 G HA2 -0.264 3.698 3.960 0.002 0.000 0.218 1161 G HA3 -0.264 3.698 3.960 0.002 0.000 0.218 1161 G C 1.325 176.016 174.900 -0.349 0.000 1.146 1161 G CA 1.050 45.769 45.100 -0.635 0.000 0.769 1161 G HN 0.471 nan 8.290 nan 0.000 0.547 1162 N N -0.046 118.535 118.700 -0.198 0.000 2.188 1162 N HA 0.033 4.774 4.740 0.002 0.000 0.184 1162 N C 2.131 177.535 175.510 -0.178 0.000 1.018 1162 N CA 0.443 53.402 53.050 -0.152 0.000 0.858 1162 N CB -0.123 38.312 38.487 -0.087 0.000 0.989 1162 N HN 0.231 nan 8.380 nan 0.000 0.426 1163 L N 0.284 121.366 121.223 -0.236 0.000 2.156 1163 L HA -0.075 4.266 4.340 0.002 0.000 0.208 1163 L C 2.147 178.931 176.870 -0.142 0.000 1.095 1163 L CA 0.360 55.083 54.840 -0.196 0.000 0.770 1163 L CB -0.217 41.695 42.059 -0.245 0.000 0.914 1163 L HN 0.226 nan 8.230 nan 0.000 0.439 1164 L N -0.458 120.650 121.223 -0.191 0.000 2.046 1164 L HA -0.201 4.140 4.340 0.002 0.000 0.208 1164 L C 2.655 179.431 176.870 -0.157 0.000 1.077 1164 L CA 1.746 56.477 54.840 -0.183 0.000 0.747 1164 L CB -0.544 41.323 42.059 -0.320 0.000 0.896 1164 L HN 0.225 nan 8.230 nan 0.000 0.432 1165 Q N -0.540 119.158 119.800 -0.171 0.000 2.083 1165 Q HA -0.059 4.282 4.340 0.002 0.000 0.198 1165 Q C 2.317 178.261 176.000 -0.094 0.000 0.969 1165 Q CA 1.547 57.275 55.803 -0.126 0.000 0.838 1165 Q CB -0.584 28.083 28.738 -0.118 0.000 0.900 1165 Q HN 0.637 nan 8.270 nan 0.000 0.436 1166 A N 1.411 124.177 122.820 -0.090 0.000 1.877 1166 A HA -0.248 4.073 4.320 0.002 0.000 0.216 1166 A C 1.992 179.538 177.584 -0.064 0.000 1.186 1166 A CA 1.879 53.873 52.037 -0.071 0.000 0.620 1166 A CB -0.841 18.119 19.000 -0.067 0.000 0.822 1166 A HN 0.454 nan 8.150 nan 0.000 0.443 1167 N N 0.059 118.727 118.700 -0.054 0.000 2.104 1167 N HA -0.115 4.626 4.740 0.002 0.000 0.190 1167 N C 1.714 177.195 175.510 -0.048 0.000 1.024 1167 N CA 1.996 55.030 53.050 -0.027 0.000 0.853 1167 N CB -0.320 38.171 38.487 0.006 0.000 1.008 1167 N HN 0.378 nan 8.380 nan 0.000 0.424 1168 A N 0.069 122.850 122.820 -0.065 0.000 1.930 1168 A HA -0.185 4.136 4.320 0.002 0.000 0.217 1168 A C 2.145 179.677 177.584 -0.087 0.000 1.175 1168 A CA 1.484 53.476 52.037 -0.075 0.000 0.627 1168 A CB -0.800 18.150 19.000 -0.084 0.000 0.815 1168 A HN 0.556 nan 8.150 nan 0.000 0.443 1169 Q N -0.622 119.134 119.800 -0.074 0.000 2.084 1169 Q HA -0.252 4.090 4.340 0.002 0.000 0.202 1169 Q C 2.212 178.195 176.000 -0.028 0.000 0.978 1169 Q CA 1.791 57.571 55.803 -0.038 0.000 0.844 1169 Q CB -0.156 28.572 28.738 -0.017 0.000 0.898 1169 Q HN 0.797 nan 8.270 nan 0.000 0.426 1170 Q N 0.196 119.915 119.800 -0.135 0.000 2.061 1170 Q HA -0.196 4.146 4.340 0.002 0.000 0.204 1170 Q C 1.713 177.289 176.000 -0.706 0.000 0.984 1170 Q CA 1.708 57.301 55.803 -0.350 0.000 0.846 1170 Q CB 0.020 28.625 28.738 -0.223 0.000 0.902 1170 Q HN 0.412 nan 8.270 nan 0.000 0.421 1171 D N 0.032 120.217 120.400 -0.358 0.000 2.123 1171 D HA -0.134 4.507 4.640 0.002 0.000 0.196 1171 D C 1.788 177.995 176.300 -0.156 0.000 0.992 1171 D CA 1.072 54.950 54.000 -0.204 0.000 0.833 1171 D CB -0.107 40.682 40.800 -0.020 0.000 0.954 1171 D HN 0.138 nan 8.370 nan 0.000 0.455 1172 R N -0.642 119.760 120.500 -0.164 0.000 2.120 1172 R HA -0.102 4.239 4.340 0.002 0.000 0.234 1172 R C 2.025 178.175 176.300 -0.251 0.000 1.123 1172 R CA 0.959 56.958 56.100 -0.169 0.000 0.975 1172 R CB -0.230 29.945 30.300 -0.208 0.000 0.866 1172 R HN 0.405 nan 8.270 nan 0.000 0.446 1173 H N -1.058 117.814 119.070 -0.329 0.000 2.395 1173 H HA -0.028 4.529 4.556 0.002 0.000 0.299 1173 H C 1.945 177.015 175.328 -0.430 0.000 1.070 1173 H CA 1.347 57.118 56.048 -0.461 0.000 1.356 1173 H CB 0.081 29.653 29.762 -0.317 0.000 1.401 1173 H HN 0.233 nan 8.280 nan 0.000 0.524 1174 H N -0.737 118.314 119.070 -0.032 0.000 2.353 1174 H HA -0.143 4.414 4.556 0.002 0.000 0.300 1174 H C 2.201 177.649 175.328 0.200 0.000 1.090 1174 H CA 1.547 57.642 56.048 0.078 0.000 1.327 1174 H CB -0.555 29.073 29.762 -0.224 0.000 1.383 1174 H HN 0.514 nan 8.280 nan 0.000 0.508 1175 H N 0.125 119.277 119.070 0.136 0.000 2.353 1175 H HA -0.140 4.417 4.556 0.002 0.000 0.300 1175 H C 2.264 177.615 175.328 0.039 0.000 1.090 1175 H CA 1.745 57.857 56.048 0.107 0.000 1.327 1175 H CB 0.085 29.878 29.762 0.052 0.000 1.383 1175 H HN 0.418 nan 8.280 nan 0.000 0.508 1176 H N -0.454 118.568 119.070 -0.079 0.000 2.326 1176 H HA -0.077 4.481 4.556 0.002 0.000 0.301 1176 H C 1.829 177.079 175.328 -0.130 0.000 1.081 1176 H CA 2.087 58.039 56.048 -0.160 0.000 1.334 1176 H CB -0.099 29.469 29.762 -0.323 0.000 1.385 1176 H HN 0.511 nan 8.280 nan 0.000 0.504 1177 H N -1.811 117.241 119.070 -0.030 0.000 2.551 1177 H HA 0.134 4.691 4.556 0.002 0.000 0.266 1177 H C 0.084 175.081 175.328 -0.551 0.000 0.977 1177 H CA 0.207 56.082 56.048 -0.288 0.000 1.163 1177 H CB 0.324 29.898 29.762 -0.313 0.000 1.381 1177 H HN 0.466 nan 8.280 nan 0.000 0.581 1178 H N 0.000 119.110 119.070 0.066 0.000 2.539 1178 H HA 0.000 4.557 4.556 0.002 0.000 0.296 1178 H CA 0.000 56.061 56.048 0.022 0.000 1.023 1178 H CB 0.000 29.804 29.762 0.069 0.000 1.292 1178 H HN 0.000 nan 8.280 nan 0.000 0.496