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 1vr2_1_A DATA FIRST_RESID 820 DATA SEQUENCE LPYDASKWEF PRDRLKLGKP LGRGAFGQVI EADAFGIDKT ATCRTVAVKM DATA SEQUENCE LKEGATHSEH RALMSELKIL IHIGHHLNVV NLLGACTKPG GPLMVIVEFC DATA SEQUENCE KFGNLSTYLR SKRNEFVPYK XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXDF LTLEHLICYS FQVAKGMEFL DATA SEQUENCE ASRKCIHRDL AARNILLSEK NVVKICDFXX XXXXXXXXXX XXXXDARLPL DATA SEQUENCE KWMAPETIFD RVYTIQSDVW SFGVLLWEIF SLGASPYPGV KIDEEFCRRL DATA SEQUENCE KEGTRMRAPD YTTPEMYQTM LDCWHGEPSQ RPTFSELVEH LGNLLQANA 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 0.000 176.922 176.870 0.087 0.000 1.165 820 L CA 0.000 54.873 54.840 0.055 0.000 0.813 820 L CB 0.000 42.085 42.059 0.043 0.000 0.961 821 P HA 0.210 nan 4.420 nan 0.000 0.269 821 P C -1.643 175.767 177.300 0.184 0.000 1.209 821 P CA 0.342 63.515 63.100 0.121 0.000 0.776 821 P CB 0.205 31.956 31.700 0.087 0.000 0.876 822 Y N 1.877 122.221 120.300 0.074 0.000 2.363 822 Y HA 0.231 4.781 4.550 -0.001 0.000 0.325 822 Y C -0.385 175.604 175.900 0.148 0.000 0.984 822 Y CA -0.939 57.223 58.100 0.103 0.000 1.248 822 Y CB 0.864 39.367 38.460 0.072 0.000 1.116 822 Y HN 0.253 nan 8.280 nan 0.000 0.470 823 D N 5.232 125.494 120.400 -0.230 0.000 2.383 823 D HA 0.158 4.797 4.640 -0.001 0.000 0.245 823 D C 0.887 176.924 176.300 -0.438 0.000 1.263 823 D CA 0.517 54.395 54.000 -0.203 0.000 0.936 823 D CB 1.236 42.006 40.800 -0.050 0.000 1.053 823 D HN 0.795 nan 8.370 nan 0.000 0.507 824 A N 3.082 125.655 122.820 -0.412 0.000 2.067 824 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 824 A C 2.189 179.703 177.584 -0.117 0.000 1.158 824 A CA 1.350 53.229 52.037 -0.263 0.000 0.661 824 A CB -0.189 18.829 19.000 0.030 0.000 0.801 824 A HN 0.526 nan 8.150 nan 0.000 0.452 825 S N -0.344 115.278 115.700 -0.129 0.000 2.355 825 S HA -0.191 4.278 4.470 -0.001 0.000 0.222 825 S C 2.093 176.585 174.600 -0.182 0.000 1.031 825 S CA 1.942 60.074 58.200 -0.113 0.000 0.993 825 S CB -0.238 62.900 63.200 -0.104 0.000 0.859 825 S HN 0.649 nan 8.310 nan 0.000 0.453 826 K N -1.102 119.114 120.400 -0.308 0.000 2.116 826 K HA -0.003 4.316 4.320 -0.001 0.000 0.203 826 K C 1.542 177.733 176.600 -0.682 0.000 1.052 826 K CA 1.334 57.277 56.287 -0.574 0.000 0.952 826 K CB -0.214 31.798 32.500 -0.814 0.000 0.729 826 K HN 0.556 nan 8.250 nan 0.000 0.446 827 W N 0.789 122.032 121.300 -0.095 0.000 2.808 827 W HA 0.231 4.891 4.660 -0.001 0.000 0.266 827 W C 0.135 176.748 176.519 0.157 0.000 1.247 827 W CA -0.768 56.591 57.345 0.022 0.000 1.440 827 W CB 0.252 29.734 29.460 0.037 0.000 1.040 827 W HN -0.043 nan 8.180 nan 0.000 0.606 828 E N 1.331 121.733 120.200 0.336 0.000 2.415 828 E HA 0.073 4.422 4.350 -0.001 0.000 0.263 828 E C -1.160 175.629 176.600 0.314 0.000 0.995 828 E CA 0.085 56.698 56.400 0.355 0.000 0.915 828 E CB 0.125 29.983 29.700 0.264 0.000 0.951 828 E HN -0.047 nan 8.360 nan 0.000 0.449 829 F N 6.478 126.518 119.950 0.150 0.000 2.540 829 F HA 0.501 5.027 4.527 -0.001 0.000 0.317 829 F C -2.266 173.586 175.800 0.086 0.000 1.104 829 F CA -2.700 55.361 58.000 0.101 0.000 0.913 829 F CB 1.703 40.765 39.000 0.104 0.000 1.170 829 F HN 0.365 nan 8.300 nan 0.000 0.450 830 P HA 0.165 nan 4.420 nan 0.000 0.271 830 P C -0.016 177.133 177.300 -0.252 0.000 1.226 830 P CA -0.025 62.875 63.100 -0.333 0.000 0.765 830 P CB 0.993 32.484 31.700 -0.348 0.000 0.835 831 R N 2.169 122.638 120.500 -0.052 0.000 2.200 831 R HA -0.139 4.201 4.340 -0.001 0.000 0.234 831 R C 1.335 177.635 176.300 0.000 0.000 1.127 831 R CA 1.668 57.782 56.100 0.023 0.000 0.989 831 R CB -0.282 30.040 30.300 0.037 0.000 0.869 831 R HN 0.603 nan 8.270 nan 0.000 0.459 832 D N -0.394 119.975 120.400 -0.052 0.000 2.349 832 D HA -0.106 4.534 4.640 -0.001 0.000 0.224 832 D C 1.280 177.564 176.300 -0.026 0.000 1.029 832 D CA 0.526 54.507 54.000 -0.032 0.000 0.879 832 D CB -0.044 40.734 40.800 -0.037 0.000 0.906 832 D HN 0.078 nan 8.370 nan 0.000 0.528 833 R N -0.732 119.725 120.500 -0.071 0.000 2.362 833 R HA 0.234 4.574 4.340 -0.001 0.000 0.227 833 R C -0.307 176.151 176.300 0.263 0.000 0.905 833 R CA -0.404 55.710 56.100 0.023 0.000 1.067 833 R CB 0.447 30.572 30.300 -0.292 0.000 1.078 833 R HN 0.100 nan 8.270 nan 0.000 0.516 834 L N 1.270 122.629 121.223 0.227 0.000 2.305 834 L HA 0.305 4.644 4.340 -0.001 0.000 0.284 834 L C -0.764 176.181 176.870 0.126 0.000 1.013 834 L CA -0.295 54.697 54.840 0.254 0.000 0.819 834 L CB 1.412 43.648 42.059 0.296 0.000 1.227 834 L HN -0.258 nan 8.230 nan 0.000 0.417 835 K N 6.128 126.586 120.400 0.096 0.000 2.389 835 K HA 0.444 4.763 4.320 -0.001 0.000 0.261 835 K C -1.154 175.460 176.600 0.024 0.000 1.014 835 K CA -0.564 55.752 56.287 0.049 0.000 0.920 835 K CB 0.672 33.195 32.500 0.038 0.000 1.149 835 K HN 0.660 nan 8.250 nan 0.000 0.444 836 L N 3.501 124.736 121.223 0.020 0.000 2.416 836 L HA 0.246 4.585 4.340 -0.001 0.000 0.272 836 L C 0.986 177.849 176.870 -0.012 0.000 1.161 836 L CA -0.084 54.758 54.840 0.003 0.000 0.845 836 L CB 0.974 43.039 42.059 0.011 0.000 1.119 836 L HN 0.863 nan 8.230 nan 0.000 0.464 837 G N 1.323 110.105 108.800 -0.030 0.000 3.175 837 G HA2 0.560 4.520 3.960 -0.001 0.000 0.153 837 G HA3 0.560 4.520 3.960 -0.001 0.000 0.153 837 G C -0.510 174.373 174.900 -0.027 0.000 1.216 837 G CA -0.206 44.871 45.100 -0.037 0.000 0.943 837 G HN 0.548 nan 8.290 nan 0.000 0.611 838 K N 0.610 120.992 120.400 -0.030 0.000 2.270 838 K HA 0.611 4.930 4.320 -0.001 0.000 0.276 838 K C -2.548 174.052 176.600 0.000 0.000 1.023 838 K CA -1.325 54.955 56.287 -0.011 0.000 0.955 838 K CB -0.169 32.328 32.500 -0.005 0.000 0.975 838 K HN 0.350 nan 8.250 nan 0.000 0.471 839 P HA 0.090 nan 4.420 nan 0.000 0.265 839 P C 0.130 177.452 177.300 0.037 0.000 1.193 839 P CA -0.055 63.057 63.100 0.020 0.000 0.765 839 P CB 0.507 32.218 31.700 0.017 0.000 0.823 840 L N 1.575 122.830 121.223 0.052 0.000 2.513 840 L HA 0.368 4.707 4.340 -0.001 0.000 0.222 840 L C 1.174 178.074 176.870 0.050 0.000 1.096 840 L CA 0.416 55.303 54.840 0.078 0.000 0.857 840 L CB -0.116 42.020 42.059 0.129 0.000 1.026 840 L HN 0.569 nan 8.230 nan 0.000 0.469 841 G N -1.003 107.818 108.800 0.035 0.000 2.356 841 G HA2 0.603 4.562 3.960 -0.001 0.000 0.294 841 G HA3 0.603 4.562 3.960 -0.001 0.000 0.294 841 G C -1.429 173.481 174.900 0.016 0.000 1.423 841 G CA -0.133 44.981 45.100 0.023 0.000 0.806 841 G HN 0.013 nan 8.290 nan 0.000 0.527 842 R N -1.592 118.914 120.500 0.011 0.000 3.212 842 R HA 1.033 5.373 4.340 -0.001 0.000 0.240 842 R C 0.558 176.859 176.300 0.001 0.000 1.470 842 R CA 0.547 56.651 56.100 0.006 0.000 1.041 842 R CB 0.922 31.226 30.300 0.007 0.000 1.494 842 R HN 2.725 nan 8.270 nan 0.000 0.502 843 G N -3.709 105.090 108.800 -0.001 0.000 2.340 843 G HA2 0.565 4.525 3.960 -0.001 0.000 0.299 843 G HA3 0.565 4.525 3.960 -0.001 0.000 0.299 843 G C 0.353 175.249 174.900 -0.006 0.000 1.291 843 G CA 0.480 45.577 45.100 -0.006 0.000 0.841 843 G HN 1.539 nan 8.290 nan 0.000 0.500 844 A N -2.035 120.779 122.820 -0.010 0.000 2.095 844 A HA 0.595 4.915 4.320 -0.001 0.000 0.212 844 A C 1.922 179.498 177.584 -0.013 0.000 1.162 844 A CA 2.322 54.353 52.037 -0.010 0.000 0.753 844 A CB -0.467 18.526 19.000 -0.011 0.000 0.840 844 A HN 1.949 nan 8.150 nan 0.000 0.468 845 F N -0.802 119.137 119.950 -0.018 0.000 2.495 845 F HA 0.531 5.058 4.527 -0.001 0.000 0.272 845 F C 1.408 177.195 175.800 -0.022 0.000 0.919 845 F CA 0.459 58.446 58.000 -0.023 0.000 1.178 845 F CB -0.734 38.245 39.000 -0.035 0.000 1.030 845 F HN 0.421 nan 8.300 nan 0.000 0.777 846 G N -0.971 107.814 108.800 -0.025 0.000 2.671 846 G HA2 0.538 4.497 3.960 -0.001 0.000 0.275 846 G HA3 0.538 4.497 3.960 -0.001 0.000 0.275 846 G C -0.949 173.944 174.900 -0.012 0.000 1.368 846 G CA 0.065 45.150 45.100 -0.024 0.000 1.044 846 G HN 0.772 nan 8.290 nan 0.000 0.543 847 Q N -1.285 118.510 119.800 -0.009 0.000 2.541 847 Q HA 0.385 4.724 4.340 -0.001 0.000 0.259 847 Q C -2.106 173.898 176.000 0.006 0.000 0.974 847 Q CA -0.520 55.283 55.803 0.001 0.000 0.955 847 Q CB 2.031 30.771 28.738 0.003 0.000 1.517 847 Q HN 0.464 nan 8.270 nan 0.000 0.412 848 V N 4.464 124.388 119.914 0.016 0.000 2.667 848 V HA 0.746 4.865 4.120 -0.001 0.000 0.308 848 V C -0.093 176.021 176.094 0.032 0.000 1.048 848 V CA -0.736 61.581 62.300 0.027 0.000 0.928 848 V CB 1.734 33.581 31.823 0.039 0.000 1.004 848 V HN 0.766 nan 8.190 nan 0.000 0.444 849 I N 1.295 121.884 120.570 0.032 0.000 2.644 849 I HA 0.523 4.693 4.170 -0.001 0.000 0.291 849 I C -0.130 175.989 176.117 0.003 0.000 1.180 849 I CA -0.361 60.950 61.300 0.020 0.000 1.040 849 I CB 2.010 40.016 38.000 0.010 0.000 1.255 849 I HN 0.791 nan 8.210 nan 0.000 0.422 850 E N 5.012 125.196 120.200 -0.026 0.000 2.422 850 E HA 0.550 4.900 4.350 -0.001 0.000 0.260 850 E C -0.803 175.720 176.600 -0.128 0.000 1.108 850 E CA 0.147 56.464 56.400 -0.138 0.000 0.943 850 E CB 1.000 30.568 29.700 -0.219 0.000 0.961 850 E HN 0.755 nan 8.360 nan 0.000 0.443 851 A N 3.132 125.843 122.820 -0.181 0.000 2.590 851 A HA 0.249 4.568 4.320 -0.001 0.000 0.294 851 A C -1.676 175.842 177.584 -0.110 0.000 1.046 851 A CA -0.782 51.194 52.037 -0.102 0.000 0.684 851 A CB 1.474 20.453 19.000 -0.035 0.000 1.279 851 A HN 0.605 nan 8.150 nan 0.000 0.415 852 D N 1.002 121.375 120.400 -0.046 0.000 2.256 852 D HA 0.590 5.229 4.640 -0.001 0.000 0.240 852 D C -0.276 176.067 176.300 0.071 0.000 1.062 852 D CA 0.314 54.309 54.000 -0.008 0.000 0.832 852 D CB 1.938 42.747 40.800 0.015 0.000 1.135 852 D HN 0.839 nan 8.370 nan 0.000 0.484 853 A N 3.168 126.036 122.820 0.080 0.000 2.331 853 A HA 0.485 4.805 4.320 -0.001 0.000 0.320 853 A C -1.038 176.706 177.584 0.265 0.000 1.138 853 A CA -0.713 51.441 52.037 0.195 0.000 0.790 853 A CB 0.912 19.868 19.000 -0.073 0.000 1.206 853 A HN 0.550 nan 8.150 nan 0.000 0.470 854 F N 2.611 122.729 119.950 0.280 0.000 2.404 854 F HA 0.497 5.024 4.527 -0.001 0.000 0.345 854 F C 1.255 177.205 175.800 0.249 0.000 1.110 854 F CA 0.910 59.021 58.000 0.185 0.000 1.130 854 F CB 1.109 40.175 39.000 0.109 0.000 1.129 854 F HN 1.160 nan 8.300 nan 0.000 0.500 855 G N 6.298 114.597 108.800 -0.834 0.000 2.341 855 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.292 855 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.292 855 G C 0.872 175.705 174.900 -0.113 0.000 1.021 855 G CA 0.665 45.397 45.100 -0.613 0.000 0.905 855 G HN 0.908 nan 8.290 nan 0.000 0.508 856 I N -0.211 120.310 120.570 -0.082 0.000 2.916 856 I HA -0.005 4.165 4.170 -0.001 0.000 0.267 856 I C 1.359 177.412 176.117 -0.107 0.000 1.263 856 I CA 1.710 62.909 61.300 -0.168 0.000 1.471 856 I CB 0.157 37.855 38.000 -0.504 0.000 1.089 856 I HN 0.346 nan 8.210 nan 0.000 0.468 857 D N -0.918 119.420 120.400 -0.104 0.000 2.788 857 D HA 0.113 4.753 4.640 -0.001 0.000 0.289 857 D C 0.620 176.865 176.300 -0.090 0.000 1.340 857 D CA -0.369 53.578 54.000 -0.089 0.000 0.831 857 D CB 0.296 41.046 40.800 -0.084 0.000 1.103 857 D HN -0.045 nan 8.370 nan 0.000 0.476 858 K N -1.093 119.256 120.400 -0.086 0.000 3.606 858 K HA -0.172 4.147 4.320 -0.001 0.000 0.289 858 K C 0.436 176.973 176.600 -0.106 0.000 1.221 858 K CA 1.795 58.032 56.287 -0.084 0.000 1.028 858 K CB -2.863 29.594 32.500 -0.070 0.000 1.299 858 K HN 0.625 nan 8.250 nan 0.000 0.454 859 T N -2.162 112.310 114.554 -0.136 0.000 2.934 859 T HA 0.698 5.048 4.350 -0.001 0.000 0.283 859 T C 0.595 175.158 174.700 -0.228 0.000 1.005 859 T CA -0.261 61.761 62.100 -0.129 0.000 1.041 859 T CB 2.112 70.928 68.868 -0.086 0.000 1.042 859 T HN 0.245 nan 8.240 nan 0.000 0.505 860 A N 2.338 125.086 122.820 -0.121 0.000 3.077 860 A HA 0.500 4.819 4.320 -0.001 0.000 0.255 860 A C 0.812 178.425 177.584 0.047 0.000 1.728 860 A CA -0.546 51.449 52.037 -0.069 0.000 1.383 860 A CB -1.625 17.511 19.000 0.227 0.000 1.097 860 A HN 1.042 nan 8.150 nan 0.000 0.634 861 T N -2.940 111.505 114.554 -0.181 0.000 2.893 861 T HA 0.427 4.777 4.350 -0.001 0.000 0.291 861 T C -0.535 174.193 174.700 0.045 0.000 1.028 861 T CA -0.736 61.377 62.100 0.022 0.000 0.995 861 T CB 1.244 70.102 68.868 -0.017 0.000 1.051 861 T HN 0.174 nan 8.240 nan 0.000 0.470 862 C N 2.809 122.238 119.300 0.214 0.000 2.349 862 C HA 0.576 5.035 4.460 -0.001 0.000 0.348 862 C C 0.722 175.758 174.990 0.077 0.000 1.223 862 C CA -0.491 58.657 59.018 0.217 0.000 1.746 862 C CB -1.111 26.753 27.740 0.206 0.000 2.360 862 C HN 0.869 nan 8.230 nan 0.000 0.533 863 R N 3.285 123.804 120.500 0.031 0.000 2.338 863 R HA 0.382 4.721 4.340 -0.001 0.000 0.317 863 R C -0.194 176.083 176.300 -0.038 0.000 0.968 863 R CA -0.231 55.862 56.100 -0.012 0.000 0.849 863 R CB 1.046 31.322 30.300 -0.040 0.000 1.128 863 R HN 0.682 nan 8.270 nan 0.000 0.448 864 T N 3.826 118.342 114.554 -0.064 0.000 2.884 864 T HA 0.314 4.663 4.350 -0.001 0.000 0.298 864 T C -0.063 174.564 174.700 -0.123 0.000 0.998 864 T CA -0.319 61.677 62.100 -0.173 0.000 1.124 864 T CB 0.909 69.582 68.868 -0.325 0.000 0.931 864 T HN 0.476 nan 8.240 nan 0.000 0.531 865 V N -0.373 119.446 119.914 -0.159 0.000 3.182 865 V HA 1.009 5.128 4.120 -0.001 0.000 0.308 865 V C -0.853 175.236 176.094 -0.010 0.000 1.240 865 V CA -1.649 60.641 62.300 -0.017 0.000 1.063 865 V CB 1.691 33.487 31.823 -0.045 0.000 1.076 865 V HN 0.955 nan 8.190 nan 0.000 0.446 866 A N 0.817 123.706 122.820 0.116 0.000 2.303 866 A HA 0.842 5.162 4.320 -0.001 0.000 0.320 866 A C -0.688 176.930 177.584 0.057 0.000 1.192 866 A CA -0.635 51.481 52.037 0.131 0.000 0.821 866 A CB 1.261 20.382 19.000 0.202 0.000 1.188 866 A HN 1.408 nan 8.150 nan 0.000 0.492 867 V N 3.423 123.358 119.914 0.036 0.000 2.357 867 V HA 0.278 4.398 4.120 -0.001 0.000 0.284 867 V C -0.071 176.033 176.094 0.017 0.000 1.018 867 V CA -0.623 61.691 62.300 0.022 0.000 0.841 867 V CB 1.159 32.994 31.823 0.020 0.000 0.991 867 V HN 0.861 nan 8.190 nan 0.000 0.437 868 K N 7.037 127.441 120.400 0.005 0.000 2.262 868 K HA 0.703 5.023 4.320 -0.001 0.000 0.282 868 K C -0.249 176.340 176.600 -0.019 0.000 1.066 868 K CA -0.100 56.181 56.287 -0.009 0.000 0.901 868 K CB 0.998 33.483 32.500 -0.026 0.000 1.089 868 K HN 0.809 nan 8.250 nan 0.000 0.476 869 M N 1.073 120.665 119.600 -0.015 0.000 2.667 869 M HA 0.472 4.952 4.480 -0.001 0.000 0.286 869 M C -1.133 175.156 176.300 -0.018 0.000 1.270 869 M CA -1.157 54.134 55.300 -0.015 0.000 0.826 869 M CB 1.088 33.690 32.600 0.003 0.000 1.743 869 M HN 0.282 nan 8.290 nan 0.000 0.460 870 L N 1.446 122.662 121.223 -0.012 0.000 2.456 870 L HA 0.450 4.790 4.340 -0.001 0.000 0.257 870 L C 0.177 177.052 176.870 0.008 0.000 1.162 870 L CA -0.562 54.275 54.840 -0.004 0.000 0.808 870 L CB 0.966 43.034 42.059 0.016 0.000 1.136 870 L HN 0.709 nan 8.230 nan 0.000 0.466 871 K N 0.564 120.968 120.400 0.007 0.000 2.107 871 K HA 0.075 4.394 4.320 -0.001 0.000 0.251 871 K C -0.111 176.498 176.600 0.015 0.000 1.012 871 K CA -0.276 56.016 56.287 0.009 0.000 0.920 871 K CB 0.600 33.102 32.500 0.004 0.000 1.033 871 K HN 0.367 nan 8.250 nan 0.000 0.478 872 E N 1.060 121.268 120.200 0.013 0.000 2.238 872 E HA 0.069 4.419 4.350 -0.001 0.000 0.264 872 E C -0.172 176.436 176.600 0.013 0.000 1.136 872 E CA 0.682 57.090 56.400 0.014 0.000 0.929 872 E CB -0.210 29.496 29.700 0.011 0.000 1.010 872 E HN 0.825 nan 8.360 nan 0.000 0.440 873 G N 2.878 111.688 108.800 0.017 0.000 2.135 873 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.183 873 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.183 873 G C 0.140 175.052 174.900 0.019 0.000 1.004 873 G CA -0.211 44.898 45.100 0.015 0.000 0.677 873 G HN 0.731 nan 8.290 nan 0.000 0.512 874 A N 0.139 122.975 122.820 0.026 0.000 2.440 874 A HA 0.743 5.062 4.320 -0.001 0.000 0.251 874 A C 0.831 178.442 177.584 0.045 0.000 1.089 874 A CA 1.143 53.198 52.037 0.031 0.000 0.779 874 A CB 0.640 19.660 19.000 0.034 0.000 1.022 874 A HN 1.202 nan 8.150 nan 0.000 0.492 875 T N -0.069 114.508 114.554 0.038 0.000 2.849 875 T HA 0.173 4.522 4.350 -0.001 0.000 0.284 875 T C 1.668 176.413 174.700 0.076 0.000 1.004 875 T CA 0.324 62.459 62.100 0.057 0.000 1.021 875 T CB 0.146 69.041 68.868 0.044 0.000 1.013 875 T HN 0.842 nan 8.240 nan 0.000 0.527 876 H N 1.633 120.716 119.070 0.021 0.000 2.492 876 H HA -0.033 4.522 4.556 -0.001 0.000 0.296 876 H C 1.514 176.882 175.328 0.066 0.000 1.095 876 H CA 1.944 58.013 56.048 0.034 0.000 1.281 876 H CB -0.170 29.585 29.762 -0.011 0.000 1.374 876 H HN 0.444 nan 8.280 nan 0.000 0.545 877 S N 0.362 115.718 115.700 -0.572 0.000 2.458 877 S HA -0.017 4.453 4.470 -0.001 0.000 0.223 877 S C 1.868 176.351 174.600 -0.195 0.000 1.019 877 S CA 0.487 58.391 58.200 -0.493 0.000 0.937 877 S CB 0.196 63.150 63.200 -0.410 0.000 0.788 877 S HN 0.526 nan 8.310 nan 0.000 0.511 878 E N 0.446 120.584 120.200 -0.104 0.000 2.152 878 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 878 E C 1.915 178.486 176.600 -0.048 0.000 0.983 878 E CA 0.636 57.000 56.400 -0.060 0.000 0.818 878 E CB -0.095 29.591 29.700 -0.023 0.000 0.758 878 E HN 0.494 nan 8.360 nan 0.000 0.467 879 H N 1.461 120.481 119.070 -0.084 0.000 2.363 879 H HA -0.051 4.505 4.556 -0.001 0.000 0.301 879 H C 2.228 177.511 175.328 -0.076 0.000 1.074 879 H CA 1.740 57.752 56.048 -0.059 0.000 1.354 879 H CB 0.276 30.027 29.762 -0.018 0.000 1.397 879 H HN 0.063 nan 8.280 nan 0.000 0.516 880 R N 0.582 121.080 120.500 -0.002 0.000 2.148 880 R HA 0.018 4.357 4.340 -0.001 0.000 0.227 880 R C 2.299 178.532 176.300 -0.112 0.000 1.103 880 R CA 1.239 57.313 56.100 -0.043 0.000 0.983 880 R CB -0.365 29.894 30.300 -0.069 0.000 0.874 880 R HN 0.174 nan 8.270 nan 0.000 0.451 881 A N 1.662 124.405 122.820 -0.128 0.000 1.854 881 A HA -0.072 4.247 4.320 -0.001 0.000 0.214 881 A C 2.121 179.615 177.584 -0.150 0.000 1.192 881 A CA 1.117 53.076 52.037 -0.129 0.000 0.611 881 A CB -0.636 18.295 19.000 -0.115 0.000 0.832 881 A HN 0.333 nan 8.150 nan 0.000 0.442 882 L N -1.095 120.024 121.223 -0.174 0.000 2.042 882 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 882 L C 2.397 179.137 176.870 -0.216 0.000 1.076 882 L CA 2.726 57.453 54.840 -0.189 0.000 0.749 882 L CB -0.695 41.237 42.059 -0.210 0.000 0.893 882 L HN 0.433 nan 8.230 nan 0.000 0.432 883 M N -1.208 118.236 119.600 -0.261 0.000 2.117 883 M HA -0.168 4.312 4.480 -0.001 0.000 0.262 883 M C 2.595 178.792 176.300 -0.170 0.000 1.065 883 M CA 1.993 57.149 55.300 -0.239 0.000 1.114 883 M CB -0.673 31.785 32.600 -0.235 0.000 1.361 883 M HN 0.450 nan 8.290 nan 0.000 0.408 884 S N 0.190 115.803 115.700 -0.145 0.000 2.348 884 S HA -0.242 4.228 4.470 -0.001 0.000 0.221 884 S C 1.841 176.355 174.600 -0.143 0.000 1.033 884 S CA 1.866 59.992 58.200 -0.123 0.000 1.010 884 S CB -0.636 62.496 63.200 -0.113 0.000 0.891 884 S HN 0.738 nan 8.310 nan 0.000 0.442 885 E N 0.562 120.666 120.200 -0.161 0.000 2.204 885 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 885 E C 2.075 178.558 176.600 -0.194 0.000 0.990 885 E CA 1.270 57.560 56.400 -0.184 0.000 0.821 885 E CB -0.533 29.059 29.700 -0.180 0.000 0.750 885 E HN 0.543 nan 8.360 nan 0.000 0.477 886 L N 1.190 122.303 121.223 -0.184 0.000 2.046 886 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 886 L C 1.922 178.678 176.870 -0.190 0.000 1.077 886 L CA 1.822 56.544 54.840 -0.195 0.000 0.747 886 L CB -0.230 41.706 42.059 -0.205 0.000 0.896 886 L HN -0.062 nan 8.230 nan 0.000 0.432 887 K N -0.076 120.242 120.400 -0.136 0.000 2.097 887 K HA -0.037 4.283 4.320 -0.001 0.000 0.205 887 K C 2.216 178.774 176.600 -0.070 0.000 1.050 887 K CA 1.663 57.902 56.287 -0.079 0.000 0.938 887 K CB -0.512 31.967 32.500 -0.036 0.000 0.718 887 K HN 0.423 nan 8.250 nan 0.000 0.442 888 I N 1.246 121.746 120.570 -0.116 0.000 2.179 888 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 888 I C 2.347 178.393 176.117 -0.118 0.000 1.088 888 I CA 1.047 62.270 61.300 -0.128 0.000 1.357 888 I CB -0.324 37.549 38.000 -0.211 0.000 1.051 888 I HN 0.010 nan 8.210 nan 0.000 0.409 889 L N 0.277 121.375 121.223 -0.207 0.000 2.013 889 L HA -0.269 4.070 4.340 -0.001 0.000 0.212 889 L C 2.568 179.341 176.870 -0.162 0.000 1.073 889 L CA 1.696 56.405 54.840 -0.219 0.000 0.753 889 L CB -0.592 41.315 42.059 -0.255 0.000 0.890 889 L HN 0.254 nan 8.230 nan 0.000 0.432 890 I N -1.187 119.233 120.570 -0.250 0.000 2.208 890 I HA -0.349 3.821 4.170 -0.001 0.000 0.245 890 I C 2.738 178.841 176.117 -0.023 0.000 1.097 890 I CA 1.221 62.355 61.300 -0.276 0.000 1.363 890 I CB -0.568 37.221 38.000 -0.352 0.000 1.051 890 I HN 0.388 nan 8.210 nan 0.000 0.413 891 H N 1.583 120.612 119.070 -0.068 0.000 2.253 891 H HA -0.197 4.358 4.556 -0.001 0.000 0.296 891 H C 2.313 177.643 175.328 0.002 0.000 1.074 891 H CA 2.190 58.224 56.048 -0.024 0.000 1.263 891 H CB -0.193 29.536 29.762 -0.055 0.000 1.363 891 H HN 0.074 nan 8.280 nan 0.000 0.489 892 I N 0.608 121.338 120.570 0.267 0.000 2.113 892 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 892 I C 1.974 178.234 176.117 0.238 0.000 1.057 892 I CA 2.000 63.427 61.300 0.212 0.000 1.314 892 I CB -1.327 36.773 38.000 0.167 0.000 1.022 892 I HN 0.743 nan 8.210 nan 0.000 0.408 893 G N -1.250 107.715 108.800 0.275 0.000 2.548 893 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.208 893 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.208 893 G C -0.300 174.880 174.900 0.466 0.000 1.308 893 G CA 0.008 45.337 45.100 0.382 0.000 0.924 893 G HN 0.668 nan 8.290 nan 0.000 0.540 894 H N 0.890 120.131 119.070 0.285 0.000 2.472 894 H HA 0.717 5.272 4.556 -0.001 0.000 0.338 894 H C -0.968 174.169 175.328 -0.319 0.000 1.133 894 H CA -0.078 56.007 56.048 0.062 0.000 1.216 894 H CB 1.445 31.242 29.762 0.058 0.000 1.497 894 H HN 0.827 nan 8.280 nan 0.000 0.500 895 H N 4.854 123.141 119.070 -1.304 0.000 3.038 895 H HA 0.009 4.564 4.556 -0.001 0.000 0.362 895 H C -0.148 174.615 175.328 -0.942 0.000 1.167 895 H CA -0.569 54.724 56.048 -1.259 0.000 1.197 895 H CB 1.933 30.784 29.762 -1.519 0.000 1.840 895 H HN 0.583 nan 8.280 nan 0.000 0.540 896 L N 3.955 124.459 121.223 -1.198 0.000 2.191 896 L HA -0.050 4.290 4.340 -0.001 0.000 0.212 896 L C 0.417 177.099 176.870 -0.313 0.000 1.103 896 L CA 1.908 56.401 54.840 -0.578 0.000 0.769 896 L CB -0.374 41.418 42.059 -0.445 0.000 0.908 896 L HN 0.566 nan 8.230 nan 0.000 0.438 897 N N -1.177 117.464 118.700 -0.099 0.000 2.295 897 N HA 0.177 4.916 4.740 -0.001 0.000 0.221 897 N C -0.698 174.735 175.510 -0.128 0.000 1.129 897 N CA 0.277 53.320 53.050 -0.012 0.000 0.836 897 N CB 0.562 39.084 38.487 0.058 0.000 1.040 897 N HN 0.299 nan 8.380 nan 0.000 0.494 898 V N -3.820 115.963 119.914 -0.219 0.000 3.102 898 V HA 0.549 4.668 4.120 -0.001 0.000 0.312 898 V C 0.046 175.937 176.094 -0.338 0.000 1.135 898 V CA -1.105 60.921 62.300 -0.457 0.000 1.022 898 V CB 1.683 33.168 31.823 -0.563 0.000 1.056 898 V HN -0.300 nan 8.190 nan 0.000 0.436 899 V N 3.763 123.430 119.914 -0.412 0.000 2.387 899 V HA 0.282 4.401 4.120 -0.001 0.000 0.260 899 V C 0.453 176.639 176.094 0.153 0.000 1.054 899 V CA -0.251 61.998 62.300 -0.086 0.000 0.967 899 V CB -0.465 31.352 31.823 -0.010 0.000 1.036 899 V HN 0.902 nan 8.190 nan 0.000 0.481 900 N N 3.278 122.044 118.700 0.110 0.000 2.513 900 N HA 0.316 5.055 4.740 -0.001 0.000 0.274 900 N C -0.348 175.258 175.510 0.159 0.000 1.189 900 N CA -0.636 52.524 53.050 0.183 0.000 0.975 900 N CB 1.979 40.580 38.487 0.190 0.000 1.157 900 N HN 0.490 nan 8.380 nan 0.000 0.465 901 L N 1.636 122.939 121.223 0.133 0.000 2.367 901 L HA 0.151 4.490 4.340 -0.001 0.000 0.275 901 L C 0.629 177.609 176.870 0.182 0.000 1.129 901 L CA 0.377 55.245 54.840 0.047 0.000 0.839 901 L CB 0.298 42.248 42.059 -0.182 0.000 1.133 901 L HN 0.549 nan 8.230 nan 0.000 0.453 902 L N 4.208 125.527 121.223 0.160 0.000 2.500 902 L HA 0.549 4.888 4.340 -0.001 0.000 0.219 902 L C 0.901 177.916 176.870 0.242 0.000 1.057 902 L CA 0.396 55.339 54.840 0.172 0.000 0.854 902 L CB 0.163 42.233 42.059 0.019 0.000 1.078 902 L HN 0.840 nan 8.230 nan 0.000 0.480 903 G N -0.601 108.335 108.800 0.226 0.000 2.322 903 G HA2 0.615 4.575 3.960 -0.001 0.000 0.295 903 G HA3 0.615 4.575 3.960 -0.001 0.000 0.295 903 G C -2.211 172.837 174.900 0.247 0.000 1.369 903 G CA 0.115 45.410 45.100 0.325 0.000 0.821 903 G HN 0.096 nan 8.290 nan 0.000 0.536 904 A N -1.578 121.442 122.820 0.335 0.000 2.587 904 A HA 0.710 5.029 4.320 -0.001 0.000 0.293 904 A C -1.061 176.676 177.584 0.254 0.000 1.087 904 A CA -0.374 51.803 52.037 0.234 0.000 0.692 904 A CB 1.358 20.459 19.000 0.169 0.000 1.291 904 A HN 1.647 nan 8.150 nan 0.000 0.407 905 C N 1.759 121.149 119.300 0.150 0.000 2.335 905 C HA 0.602 5.061 4.460 -0.001 0.000 0.318 905 C C 1.471 176.494 174.990 0.055 0.000 1.150 905 C CA 0.275 59.372 59.018 0.131 0.000 1.466 905 C CB -0.365 27.450 27.740 0.125 0.000 2.024 905 C HN 0.998 nan 8.230 nan 0.000 0.429 906 T N -0.997 113.586 114.554 0.047 0.000 2.964 906 T HA 0.105 4.454 4.350 -0.001 0.000 0.249 906 T C 0.694 175.418 174.700 0.039 0.000 1.000 906 T CA -0.126 61.962 62.100 -0.020 0.000 0.992 906 T CB 0.035 68.779 68.868 -0.207 0.000 1.087 906 T HN 0.717 nan 8.240 nan 0.000 0.489 907 K N 2.230 122.677 120.400 0.079 0.000 2.285 907 K HA 0.315 4.634 4.320 -0.001 0.000 0.255 907 K C -2.693 173.940 176.600 0.054 0.000 1.000 907 K CA -1.104 55.228 56.287 0.075 0.000 0.887 907 K CB -0.861 31.689 32.500 0.083 0.000 0.997 907 K HN 0.031 nan 8.250 nan 0.000 0.510 908 P HA 0.117 nan 4.420 nan 0.000 0.272 908 P C 0.021 177.337 177.300 0.028 0.000 1.230 908 P CA 0.424 63.543 63.100 0.031 0.000 0.788 908 P CB 0.817 32.531 31.700 0.023 0.000 0.949 909 G N -0.481 108.332 108.800 0.022 0.000 2.138 909 G HA2 0.223 4.182 3.960 -0.001 0.000 0.193 909 G HA3 0.223 4.182 3.960 -0.001 0.000 0.193 909 G C 0.190 175.103 174.900 0.022 0.000 0.998 909 G CA -0.311 44.800 45.100 0.019 0.000 0.668 909 G HN 0.980 nan 8.290 nan 0.000 0.516 910 G N -0.881 107.936 108.800 0.029 0.000 2.322 910 G HA2 0.738 4.697 3.960 -0.001 0.000 0.295 910 G HA3 0.738 4.697 3.960 -0.001 0.000 0.295 910 G C -3.006 171.920 174.900 0.043 0.000 1.369 910 G CA 0.182 45.302 45.100 0.033 0.000 0.821 910 G HN 0.622 nan 8.290 nan 0.000 0.536 911 P HA 0.286 nan 4.420 nan 0.000 0.275 911 P C -0.022 177.307 177.300 0.048 0.000 1.227 911 P CA -0.396 62.734 63.100 0.050 0.000 0.781 911 P CB 1.468 33.191 31.700 0.039 0.000 0.906 912 L N 3.831 125.084 121.223 0.050 0.000 2.477 912 L HA 0.170 4.509 4.340 -0.001 0.000 0.272 912 L C 0.035 176.893 176.870 -0.021 0.000 1.157 912 L CA 0.356 55.193 54.840 -0.004 0.000 0.889 912 L CB -0.188 41.816 42.059 -0.091 0.000 1.158 912 L HN 0.414 nan 8.230 nan 0.000 0.473 913 M N 5.115 124.710 119.600 -0.009 0.000 2.326 913 M HA 0.336 4.816 4.480 -0.001 0.000 0.292 913 M C -1.085 175.215 176.300 0.001 0.000 1.081 913 M CA -0.600 54.702 55.300 0.004 0.000 0.919 913 M CB 2.408 35.033 32.600 0.042 0.000 1.634 913 M HN 0.159 nan 8.290 nan 0.000 0.451 914 V N 4.932 124.834 119.914 -0.019 0.000 2.313 914 V HA 0.427 4.546 4.120 -0.001 0.000 0.278 914 V C -0.133 175.960 176.094 -0.002 0.000 1.017 914 V CA -0.512 61.774 62.300 -0.025 0.000 0.823 914 V CB 0.899 32.680 31.823 -0.070 0.000 1.010 914 V HN 0.699 nan 8.190 nan 0.000 0.443 915 I N 6.480 127.058 120.570 0.013 0.000 2.396 915 I HA 0.451 4.620 4.170 -0.001 0.000 0.289 915 I C 0.208 176.333 176.117 0.014 0.000 1.056 915 I CA -0.138 61.163 61.300 0.001 0.000 1.365 915 I CB 1.026 38.997 38.000 -0.048 0.000 1.407 915 I HN 0.510 nan 8.210 nan 0.000 0.509 916 V N 1.875 121.808 119.914 0.031 0.000 3.155 916 V HA 0.535 4.654 4.120 -0.001 0.000 0.313 916 V C -0.229 175.905 176.094 0.068 0.000 1.162 916 V CA -1.116 61.219 62.300 0.057 0.000 1.048 916 V CB 1.609 33.477 31.823 0.075 0.000 1.092 916 V HN 0.675 nan 8.190 nan 0.000 0.447 917 E N 0.969 121.212 120.200 0.073 0.000 2.413 917 E HA 0.225 4.574 4.350 -0.001 0.000 0.263 917 E C -1.263 175.395 176.600 0.097 0.000 1.015 917 E CA 0.041 56.483 56.400 0.071 0.000 0.916 917 E CB 0.786 30.509 29.700 0.038 0.000 0.947 917 E HN 0.588 nan 8.360 nan 0.000 0.440 918 F N 3.228 123.152 119.950 -0.043 0.000 2.410 918 F HA 0.263 4.789 4.527 -0.001 0.000 0.349 918 F C -0.729 175.022 175.800 -0.081 0.000 1.117 918 F CA -1.134 56.831 58.000 -0.058 0.000 1.104 918 F CB 0.616 39.578 39.000 -0.063 0.000 1.122 918 F HN 0.342 nan 8.300 nan 0.000 0.483 919 C N 8.119 126.953 119.300 -0.777 0.000 2.239 919 C HA 0.258 4.717 4.460 -0.001 0.000 0.323 919 C C 1.403 175.775 174.990 -1.029 0.000 1.205 919 C CA -0.967 57.654 59.018 -0.661 0.000 1.584 919 C CB 0.080 27.600 27.740 -0.367 0.000 2.201 919 C HN 1.003 nan 8.230 nan 0.000 0.475 920 K N 1.339 121.136 120.400 -1.006 0.000 2.209 920 K HA -0.102 4.218 4.320 -0.001 0.000 0.204 920 K C 0.633 176.746 176.600 -0.813 0.000 1.048 920 K CA 1.869 57.588 56.287 -0.947 0.000 0.940 920 K CB -0.201 31.893 32.500 -0.677 0.000 0.729 920 K HN 0.559 nan 8.250 nan 0.000 0.451 921 F N 1.522 121.310 119.950 -0.271 0.000 2.789 921 F HA 0.279 4.806 4.527 -0.001 0.000 0.300 921 F C 1.380 177.079 175.800 -0.168 0.000 1.132 921 F CA 0.490 58.362 58.000 -0.214 0.000 1.404 921 F CB 0.106 38.884 39.000 -0.370 0.000 1.114 921 F HN 0.375 nan 8.300 nan 0.000 0.584 922 G N 0.958 109.683 108.800 -0.124 0.000 2.760 922 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.246 922 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.246 922 G C -0.307 174.553 174.900 -0.068 0.000 1.359 922 G CA -0.665 44.385 45.100 -0.083 0.000 0.861 922 G HN 0.651 nan 8.290 nan 0.000 0.541 923 N N -0.765 117.909 118.700 -0.043 0.000 2.344 923 N HA 0.276 5.015 4.740 -0.001 0.000 0.236 923 N C 1.394 176.892 175.510 -0.021 0.000 1.279 923 N CA 0.361 53.385 53.050 -0.043 0.000 0.882 923 N CB 0.473 38.944 38.487 -0.028 0.000 1.110 923 N HN 0.959 nan 8.380 nan 0.000 0.436 924 L N 0.870 122.064 121.223 -0.048 0.000 2.056 924 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 924 L C 2.391 179.278 176.870 0.030 0.000 1.078 924 L CA 1.682 56.496 54.840 -0.043 0.000 0.749 924 L CB -1.390 40.605 42.059 -0.107 0.000 0.901 924 L HN 0.889 nan 8.230 nan 0.000 0.433 925 S N -1.477 114.242 115.700 0.031 0.000 2.353 925 S HA -0.230 4.239 4.470 -0.001 0.000 0.222 925 S C 1.946 176.567 174.600 0.035 0.000 1.035 925 S CA 2.152 60.380 58.200 0.047 0.000 1.025 925 S CB -0.504 62.744 63.200 0.081 0.000 0.902 925 S HN 0.630 nan 8.310 nan 0.000 0.440 926 T N 0.437 115.018 114.554 0.045 0.000 2.759 926 T HA -0.107 4.243 4.350 -0.001 0.000 0.269 926 T C 1.481 176.207 174.700 0.043 0.000 1.042 926 T CA 1.636 63.760 62.100 0.039 0.000 1.140 926 T CB -0.569 68.328 68.868 0.047 0.000 0.864 926 T HN 0.613 nan 8.240 nan 0.000 0.455 927 Y N 1.846 122.118 120.300 -0.048 0.000 2.133 927 Y HA -0.024 4.526 4.550 -0.001 0.000 0.287 927 Y C 2.004 177.854 175.900 -0.083 0.000 1.134 927 Y CA 0.984 59.049 58.100 -0.059 0.000 1.133 927 Y CB -0.589 37.822 38.460 -0.081 0.000 0.987 927 Y HN 0.102 nan 8.280 nan 0.000 0.502 928 L N -0.241 120.904 121.223 -0.130 0.000 2.012 928 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 928 L C 2.657 179.352 176.870 -0.291 0.000 1.073 928 L CA 1.794 56.489 54.840 -0.242 0.000 0.748 928 L CB -0.637 41.342 42.059 -0.134 0.000 0.891 928 L HN 0.100 nan 8.230 nan 0.000 0.431 929 R N 0.168 120.557 120.500 -0.185 0.000 2.103 929 R HA -0.198 4.142 4.340 -0.001 0.000 0.242 929 R C 2.558 178.741 176.300 -0.194 0.000 1.142 929 R CA 1.805 57.814 56.100 -0.153 0.000 0.960 929 R CB -0.368 29.888 30.300 -0.072 0.000 0.858 929 R HN 0.471 nan 8.270 nan 0.000 0.439 930 S N -0.045 115.513 115.700 -0.237 0.000 2.547 930 S HA -0.042 4.427 4.470 -0.001 0.000 0.235 930 S C 0.997 175.400 174.600 -0.328 0.000 0.980 930 S CA 0.809 58.859 58.200 -0.249 0.000 0.941 930 S CB 0.161 63.215 63.200 -0.244 0.000 0.763 930 S HN 0.143 nan 8.310 nan 0.000 0.532 931 K N 0.523 120.680 120.400 -0.404 0.000 2.438 931 K HA 0.312 4.632 4.320 -0.001 0.000 0.205 931 K C 1.285 177.690 176.600 -0.326 0.000 1.033 931 K CA -0.217 55.825 56.287 -0.408 0.000 1.089 931 K CB 0.052 32.247 32.500 -0.509 0.000 0.857 931 K HN 0.357 nan 8.250 nan 0.000 0.522 932 R N 0.958 121.294 120.500 -0.273 0.000 2.170 932 R HA -0.094 4.246 4.340 -0.001 0.000 0.242 932 R C 1.229 177.457 176.300 -0.120 0.000 1.145 932 R CA 1.198 57.170 56.100 -0.214 0.000 0.984 932 R CB -0.017 30.205 30.300 -0.130 0.000 0.869 932 R HN 0.131 nan 8.270 nan 0.000 0.455 933 N N 0.466 119.065 118.700 -0.169 0.000 2.368 933 N HA -0.056 4.684 4.740 -0.001 0.000 0.176 933 N C -0.102 175.169 175.510 -0.399 0.000 1.021 933 N CA 0.845 53.800 53.050 -0.158 0.000 0.888 933 N CB 0.369 38.778 38.487 -0.129 0.000 0.995 933 N HN 0.137 nan 8.380 nan 0.000 0.437 934 E N -0.122 119.692 120.200 -0.644 0.000 2.427 934 E HA 0.245 4.594 4.350 -0.001 0.000 0.259 934 E C -1.294 174.699 176.600 -1.012 0.000 1.267 934 E CA -0.228 55.284 56.400 -1.480 0.000 1.425 934 E CB -0.095 29.027 29.700 -0.963 0.000 1.482 934 E HN 0.124 nan 8.360 nan 0.000 0.460 935 F N 0.823 120.366 119.950 -0.679 0.000 2.630 935 F HA 0.476 5.003 4.527 -0.001 0.000 0.325 935 F C -1.782 174.138 175.800 0.199 0.000 1.184 935 F CA -1.083 56.824 58.000 -0.155 0.000 1.011 935 F CB 1.231 40.069 39.000 -0.271 0.000 1.268 935 F HN -0.028 nan 8.300 nan 0.000 0.480 936 V N 9.378 128.899 119.914 -0.656 0.000 2.577 936 V HA 0.452 4.572 4.120 -0.001 0.000 0.303 936 V C -2.045 173.564 176.094 -0.809 0.000 1.042 936 V CA -2.169 59.858 62.300 -0.455 0.000 0.872 936 V CB 2.365 34.085 31.823 -0.171 0.000 0.998 936 V HN 0.661 nan 8.190 nan 0.000 0.423 937 P HA -0.102 nan 4.420 nan 0.000 0.214 937 P C -0.064 177.137 177.300 -0.165 0.000 1.172 937 P CA 3.072 66.058 63.100 -0.188 0.000 0.925 937 P CB -0.059 31.666 31.700 0.041 0.000 0.793 938 Y N -3.538 116.687 120.300 -0.126 0.000 2.634 938 Y HA 0.775 5.324 4.550 -0.001 0.000 0.340 938 Y C 0.454 176.288 175.900 -0.111 0.000 1.058 938 Y CA -1.037 57.009 58.100 -0.090 0.000 1.081 938 Y CB 0.488 38.920 38.460 -0.047 0.000 1.295 938 Y HN -0.016 nan 8.280 nan 0.000 0.487 999 F N 1.296 121.187 119.950 -0.100 0.000 2.418 999 F HA 0.597 5.123 4.527 -0.001 0.000 0.341 999 F C 0.981 176.576 175.800 -0.342 0.000 1.120 999 F CA -0.654 57.239 58.000 -0.179 0.000 1.232 999 F CB 1.216 40.100 39.000 -0.194 0.000 1.175 999 F HN 0.234 nan 8.300 nan 0.000 0.569 1000 L N 1.444 122.486 121.223 -0.301 0.000 2.468 1000 L HA 0.512 4.852 4.340 -0.001 0.000 0.254 1000 L C 0.266 176.849 176.870 -0.479 0.000 1.171 1000 L CA -0.315 54.160 54.840 -0.608 0.000 0.809 1000 L CB 1.230 43.216 42.059 -0.122 0.000 1.155 1000 L HN 0.757 nan 8.230 nan 0.000 0.473 1001 T N -3.508 110.844 114.554 -0.337 0.000 2.711 1001 T HA 0.286 4.635 4.350 -0.001 0.000 0.302 1001 T C 0.629 175.412 174.700 0.137 0.000 1.373 1001 T CA -0.876 61.058 62.100 -0.278 0.000 1.000 1001 T CB 0.767 69.587 68.868 -0.080 0.000 1.483 1001 T HN 0.365 nan 8.240 nan 0.000 0.499 1002 L N 0.233 121.545 121.223 0.148 0.000 2.187 1002 L HA -0.072 4.267 4.340 -0.001 0.000 0.213 1002 L C 2.783 179.761 176.870 0.180 0.000 1.100 1002 L CA 1.817 56.815 54.840 0.264 0.000 0.765 1002 L CB -0.462 41.719 42.059 0.204 0.000 0.904 1002 L HN 0.843 nan 8.230 nan 0.000 0.437 1003 E N -0.618 119.656 120.200 0.124 0.000 2.110 1003 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 1003 E C 1.946 178.509 176.600 -0.062 0.000 0.988 1003 E CA 1.354 57.776 56.400 0.037 0.000 0.804 1003 E CB 0.091 29.793 29.700 0.003 0.000 0.745 1003 E HN 0.486 nan 8.360 nan 0.000 0.458 1004 H N -0.745 118.202 119.070 -0.205 0.000 2.261 1004 H HA -0.064 4.492 4.556 -0.001 0.000 0.301 1004 H C 1.716 176.575 175.328 -0.782 0.000 1.067 1004 H CA 1.428 57.138 56.048 -0.562 0.000 1.297 1004 H CB -0.441 29.064 29.762 -0.430 0.000 1.377 1004 H HN 0.096 nan 8.280 nan 0.000 0.492 1005 L N 0.421 121.506 121.223 -0.229 0.000 2.021 1005 L HA -0.187 4.152 4.340 -0.001 0.000 0.215 1005 L C 2.331 179.147 176.870 -0.091 0.000 1.074 1005 L CA 1.576 56.263 54.840 -0.256 0.000 0.760 1005 L CB -0.926 40.919 42.059 -0.356 0.000 0.889 1005 L HN 0.356 nan 8.230 nan 0.000 0.433 1006 I N -2.253 118.377 120.570 0.100 0.000 2.353 1006 I HA -0.296 3.873 4.170 -0.001 0.000 0.248 1006 I C 2.712 178.919 176.117 0.150 0.000 1.119 1006 I CA 0.841 62.267 61.300 0.210 0.000 1.417 1006 I CB -0.615 37.482 38.000 0.161 0.000 1.078 1006 I HN 0.370 nan 8.210 nan 0.000 0.421 1007 C N 0.833 120.137 119.300 0.007 0.000 2.440 1007 C HA -0.184 4.275 4.460 -0.001 0.000 0.278 1007 C C 2.867 177.981 174.990 0.205 0.000 1.295 1007 C CA 0.698 59.762 59.018 0.078 0.000 1.738 1007 C CB -0.980 26.715 27.740 -0.076 0.000 1.987 1007 C HN 0.458 nan 8.230 nan 0.000 0.492 1008 Y N 0.713 121.083 120.300 0.118 0.000 2.181 1008 Y HA -0.171 4.378 4.550 -0.001 0.000 0.288 1008 Y C 2.930 178.915 175.900 0.143 0.000 1.146 1008 Y CA 1.152 59.302 58.100 0.084 0.000 1.164 1008 Y CB -0.486 37.991 38.460 0.028 0.000 0.982 1008 Y HN 0.281 nan 8.280 nan 0.000 0.515 1009 S N 0.602 116.508 115.700 0.344 0.000 2.353 1009 S HA -0.237 4.233 4.470 -0.001 0.000 0.222 1009 S C 1.740 176.639 174.600 0.499 0.000 1.035 1009 S CA 1.536 59.974 58.200 0.396 0.000 1.025 1009 S CB -0.878 62.557 63.200 0.392 0.000 0.902 1009 S HN 0.480 nan 8.310 nan 0.000 0.440 1010 F N 2.268 122.371 119.950 0.255 0.000 2.065 1010 F HA -0.277 4.249 4.527 -0.001 0.000 0.298 1010 F C 2.625 178.523 175.800 0.164 0.000 1.112 1010 F CA 1.712 59.827 58.000 0.192 0.000 1.212 1010 F CB -0.293 38.776 39.000 0.116 0.000 0.975 1010 F HN 0.209 nan 8.300 nan 0.000 0.476 1011 Q N -0.176 119.628 119.800 0.006 0.000 2.061 1011 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 1011 Q C 2.247 178.201 176.000 -0.076 0.000 0.984 1011 Q CA 2.051 57.791 55.803 -0.106 0.000 0.846 1011 Q CB -0.493 28.272 28.738 0.045 0.000 0.902 1011 Q HN 0.382 nan 8.270 nan 0.000 0.421 1012 V N 0.947 120.905 119.914 0.073 0.000 2.407 1012 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 1012 V C 2.230 178.269 176.094 -0.092 0.000 1.055 1012 V CA 1.741 64.091 62.300 0.084 0.000 1.049 1012 V CB -0.950 31.078 31.823 0.342 0.000 0.662 1012 V HN 0.390 nan 8.190 nan 0.000 0.455 1013 A N -0.572 122.193 122.820 -0.091 0.000 1.930 1013 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 1013 A C 2.318 179.723 177.584 -0.298 0.000 1.175 1013 A CA 1.319 53.177 52.037 -0.298 0.000 0.627 1013 A CB -0.334 18.617 19.000 -0.081 0.000 0.815 1013 A HN 0.387 nan 8.150 nan 0.000 0.443 1014 K N -0.436 119.765 120.400 -0.332 0.000 2.002 1014 K HA -0.126 4.194 4.320 -0.001 0.000 0.209 1014 K C 2.172 178.533 176.600 -0.398 0.000 1.048 1014 K CA 1.426 57.520 56.287 -0.323 0.000 0.930 1014 K CB -1.117 31.205 32.500 -0.297 0.000 0.714 1014 K HN 0.456 nan 8.250 nan 0.000 0.438 1015 G N 1.230 109.811 108.800 -0.364 0.000 2.442 1015 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 1015 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 1015 G C 1.501 176.194 174.900 -0.345 0.000 1.141 1015 G CA 0.736 45.605 45.100 -0.386 0.000 0.763 1015 G HN 0.139 nan 8.290 nan 0.000 0.554 1016 M N 0.170 119.469 119.600 -0.501 0.000 2.288 1016 M HA 0.095 4.575 4.480 -0.001 0.000 0.266 1016 M C 2.228 178.166 176.300 -0.604 0.000 1.072 1016 M CA 0.736 55.564 55.300 -0.786 0.000 1.132 1016 M CB -0.647 30.881 32.600 -1.786 0.000 1.386 1016 M HN 0.451 nan 8.290 nan 0.000 0.432 1017 E N -0.014 119.961 120.200 -0.376 0.000 2.106 1017 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 1017 E C 1.968 178.520 176.600 -0.080 0.000 0.984 1017 E CA 0.960 57.299 56.400 -0.102 0.000 0.806 1017 E CB -0.101 29.582 29.700 -0.029 0.000 0.750 1017 E HN 0.399 nan 8.360 nan 0.000 0.458 1018 F N 1.245 121.013 119.950 -0.304 0.000 2.051 1018 F HA -0.176 4.351 4.527 -0.001 0.000 0.296 1018 F C 2.035 177.761 175.800 -0.124 0.000 1.122 1018 F CA 1.420 59.269 58.000 -0.251 0.000 1.201 1018 F CB -0.168 38.529 39.000 -0.506 0.000 0.978 1018 F HN -0.030 nan 8.300 nan 0.000 0.472 1019 L N 0.256 121.379 121.223 -0.167 0.000 2.079 1019 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 1019 L C 2.780 179.553 176.870 -0.161 0.000 1.081 1019 L CA 1.173 55.911 54.840 -0.170 0.000 0.752 1019 L CB -1.218 40.845 42.059 0.007 0.000 0.896 1019 L HN 0.329 nan 8.230 nan 0.000 0.433 1020 A N 0.003 122.754 122.820 -0.115 0.000 1.930 1020 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 1020 A C 2.550 180.097 177.584 -0.061 0.000 1.175 1020 A CA 1.753 53.774 52.037 -0.027 0.000 0.627 1020 A CB -0.620 18.425 19.000 0.075 0.000 0.815 1020 A HN 0.518 nan 8.150 nan 0.000 0.443 1021 S N -0.047 115.580 115.700 -0.122 0.000 2.370 1021 S HA -0.176 4.294 4.470 -0.001 0.000 0.226 1021 S C 1.735 176.246 174.600 -0.148 0.000 1.033 1021 S CA 1.199 59.328 58.200 -0.119 0.000 1.011 1021 S CB -0.416 62.709 63.200 -0.124 0.000 0.852 1021 S HN 0.480 nan 8.310 nan 0.000 0.457 1022 R N 1.358 121.701 120.500 -0.262 0.000 2.323 1022 R HA 0.221 4.560 4.340 -0.001 0.000 0.198 1022 R C 1.303 177.578 176.300 -0.042 0.000 0.988 1022 R CA 0.895 56.898 56.100 -0.161 0.000 1.041 1022 R CB -1.575 28.566 30.300 -0.264 0.000 0.926 1022 R HN 0.747 nan 8.270 nan 0.000 0.476 1023 K N -0.529 119.835 120.400 -0.060 0.000 3.167 1023 K HA -0.177 4.143 4.320 -0.001 0.000 0.272 1023 K C 0.019 176.590 176.600 -0.049 0.000 1.137 1023 K CA 1.201 57.469 56.287 -0.032 0.000 0.800 1023 K CB -3.027 29.464 32.500 -0.015 0.000 1.253 1023 K HN 0.366 nan 8.250 nan 0.000 0.497 1024 C N -0.652 118.616 119.300 -0.054 0.000 2.397 1024 C HA 0.934 5.394 4.460 -0.001 0.000 0.343 1024 C C 0.645 175.642 174.990 0.011 0.000 1.188 1024 C CA -0.727 58.260 59.018 -0.050 0.000 1.992 1024 C CB 0.974 28.675 27.740 -0.066 0.000 2.358 1024 C HN 0.694 nan 8.230 nan 0.000 0.518 1025 I N 1.891 122.477 120.570 0.025 0.000 2.466 1025 I HA 0.233 4.402 4.170 -0.001 0.000 0.289 1025 I C 1.121 177.301 176.117 0.105 0.000 1.026 1025 I CA -0.335 61.028 61.300 0.105 0.000 1.078 1025 I CB 1.362 39.432 38.000 0.116 0.000 1.249 1025 I HN 0.782 nan 8.210 nan 0.000 0.429 1026 H N 5.946 125.079 119.070 0.104 0.000 2.357 1026 H HA -0.139 4.417 4.556 -0.001 0.000 0.301 1026 H C 1.800 177.181 175.328 0.088 0.000 1.082 1026 H CA 2.349 58.459 56.048 0.103 0.000 1.342 1026 H CB 0.484 30.322 29.762 0.126 0.000 1.389 1026 H HN 0.784 nan 8.280 nan 0.000 0.511 1027 R N 0.165 120.856 120.500 0.317 0.000 3.746 1027 R HA -0.226 4.114 4.340 -0.001 0.000 0.465 1027 R C 0.558 177.062 176.300 0.340 0.000 0.725 1027 R CA 2.069 58.328 56.100 0.265 0.000 1.545 1027 R CB -2.769 27.462 30.300 -0.116 0.000 2.197 1027 R HN 0.539 nan 8.270 nan 0.000 0.438 1028 D N -1.726 118.917 120.400 0.405 0.000 3.285 1028 D HA 0.367 5.006 4.640 -0.001 0.000 0.273 1028 D C -0.886 175.488 176.300 0.124 0.000 1.295 1028 D CA -0.324 53.834 54.000 0.264 0.000 0.762 1028 D CB 0.172 41.063 40.800 0.152 0.000 1.379 1028 D HN 0.493 nan 8.370 nan 0.000 0.612 1029 L N 1.936 123.198 121.223 0.065 0.000 2.342 1029 L HA 0.770 5.110 4.340 -0.001 0.000 0.285 1029 L C -0.520 176.338 176.870 -0.020 0.000 1.095 1029 L CA 0.153 54.903 54.840 -0.149 0.000 0.843 1029 L CB 0.168 42.244 42.059 0.029 0.000 1.201 1029 L HN 0.307 nan 8.230 nan 0.000 0.445 1030 A N 3.776 126.487 122.820 -0.182 0.000 2.569 1030 A HA 0.794 5.113 4.320 -0.001 0.000 0.290 1030 A C 0.679 178.223 177.584 -0.068 0.000 1.136 1030 A CA -0.111 51.796 52.037 -0.218 0.000 0.710 1030 A CB 0.982 19.440 19.000 -0.905 0.000 1.303 1030 A HN 0.817 nan 8.150 nan 0.000 0.413 1031 A N 0.277 123.132 122.820 0.057 0.000 2.015 1031 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 1031 A C 1.955 179.530 177.584 -0.016 0.000 1.163 1031 A CA 1.689 53.749 52.037 0.039 0.000 0.646 1031 A CB -0.533 18.525 19.000 0.096 0.000 0.806 1031 A HN 0.894 nan 8.150 nan 0.000 0.448 1032 R N -0.604 119.869 120.500 -0.045 0.000 2.189 1032 R HA -0.035 4.304 4.340 -0.001 0.000 0.223 1032 R C 0.007 176.271 176.300 -0.060 0.000 1.092 1032 R CA 1.467 57.536 56.100 -0.051 0.000 0.989 1032 R CB -0.468 29.785 30.300 -0.077 0.000 0.876 1032 R HN 0.329 nan 8.270 nan 0.000 0.457 1033 N N 0.689 119.344 118.700 -0.075 0.000 2.251 1033 N HA 0.169 4.908 4.740 -0.001 0.000 0.217 1033 N C -0.711 174.766 175.510 -0.056 0.000 1.124 1033 N CA 0.118 53.143 53.050 -0.041 0.000 0.843 1033 N CB 0.608 39.088 38.487 -0.012 0.000 1.024 1033 N HN 0.132 nan 8.380 nan 0.000 0.501 1034 I N 1.285 121.811 120.570 -0.073 0.000 2.433 1034 I HA 0.356 4.525 4.170 -0.001 0.000 0.292 1034 I C -0.289 175.760 176.117 -0.114 0.000 1.001 1034 I CA -0.927 60.316 61.300 -0.096 0.000 1.119 1034 I CB 1.538 39.487 38.000 -0.085 0.000 1.289 1034 I HN -0.238 nan 8.210 nan 0.000 0.438 1035 L N 6.117 127.257 121.223 -0.139 0.000 2.334 1035 L HA 0.542 4.882 4.340 -0.001 0.000 0.273 1035 L C -0.501 176.256 176.870 -0.188 0.000 1.013 1035 L CA -0.701 54.046 54.840 -0.156 0.000 0.816 1035 L CB 1.716 43.679 42.059 -0.160 0.000 1.278 1035 L HN 0.382 nan 8.230 nan 0.000 0.431 1036 L N 2.013 123.118 121.223 -0.196 0.000 2.296 1036 L HA 0.718 5.057 4.340 -0.001 0.000 0.286 1036 L C -0.008 176.832 176.870 -0.050 0.000 1.023 1036 L CA 0.417 55.141 54.840 -0.194 0.000 0.812 1036 L CB 1.256 43.094 42.059 -0.368 0.000 1.223 1036 L HN 0.757 nan 8.230 nan 0.000 0.421 1037 S N 2.877 118.568 115.700 -0.016 0.000 2.776 1037 S HA 0.496 4.965 4.470 -0.001 0.000 0.306 1037 S C 0.779 175.515 174.600 0.227 0.000 1.114 1037 S CA -0.705 57.502 58.200 0.012 0.000 0.973 1037 S CB 0.635 63.797 63.200 -0.063 0.000 1.250 1037 S HN 0.619 nan 8.310 nan 0.000 0.549 1038 E N 1.595 121.894 120.200 0.165 0.000 2.045 1038 E HA -0.251 4.099 4.350 -0.001 0.000 0.212 1038 E C 1.895 178.595 176.600 0.167 0.000 1.039 1038 E CA 2.204 58.742 56.400 0.230 0.000 0.860 1038 E CB -1.091 28.673 29.700 0.107 0.000 0.776 1038 E HN 0.768 nan 8.360 nan 0.000 0.467 1039 K N 1.094 121.545 120.400 0.085 0.000 2.591 1039 K HA 0.017 4.336 4.320 -0.001 0.000 0.197 1039 K C 0.437 177.061 176.600 0.040 0.000 1.026 1039 K CA 0.800 57.118 56.287 0.053 0.000 1.127 1039 K CB -1.420 31.100 32.500 0.033 0.000 0.871 1039 K HN 0.482 nan 8.250 nan 0.000 0.507 1040 N N -1.342 117.383 118.700 0.042 0.000 2.741 1040 N HA -0.135 4.605 4.740 -0.001 0.000 0.250 1040 N C -0.462 175.111 175.510 0.106 0.000 1.115 1040 N CA 0.556 53.665 53.050 0.097 0.000 0.724 1040 N CB -1.463 37.116 38.487 0.153 0.000 1.090 1040 N HN 0.301 nan 8.380 nan 0.000 0.558 1041 V N 0.685 120.622 119.914 0.037 0.000 2.546 1041 V HA 0.451 4.570 4.120 -0.001 0.000 0.284 1041 V C 0.505 176.575 176.094 -0.039 0.000 1.050 1041 V CA -0.345 61.962 62.300 0.010 0.000 0.981 1041 V CB 1.791 33.606 31.823 -0.014 0.000 0.990 1041 V HN -0.020 nan 8.190 nan 0.000 0.474 1042 V N 5.782 125.668 119.914 -0.047 0.000 2.604 1042 V HA 0.586 4.706 4.120 -0.001 0.000 0.305 1042 V C -0.362 175.666 176.094 -0.110 0.000 1.043 1042 V CA -0.703 61.529 62.300 -0.114 0.000 0.888 1042 V CB 2.127 33.878 31.823 -0.120 0.000 0.995 1042 V HN 0.941 nan 8.190 nan 0.000 0.429 1043 K N 5.761 126.073 120.400 -0.146 0.000 2.422 1043 K HA 0.617 4.937 4.320 -0.001 0.000 0.251 1043 K C -1.244 175.224 176.600 -0.220 0.000 0.933 1043 K CA -0.661 55.516 56.287 -0.184 0.000 0.798 1043 K CB 2.765 35.152 32.500 -0.188 0.000 1.238 1043 K HN 0.488 nan 8.250 nan 0.000 0.428 1044 I N 2.479 122.867 120.570 -0.302 0.000 2.472 1044 I HA 0.216 4.385 4.170 -0.001 0.000 0.290 1044 I C 0.378 176.193 176.117 -0.504 0.000 1.016 1044 I CA -0.487 60.633 61.300 -0.300 0.000 1.348 1044 I CB 0.667 38.509 38.000 -0.263 0.000 1.417 1044 I HN 0.739 nan 8.210 nan 0.000 0.521 1045 C N 2.477 121.704 119.300 -0.122 0.000 3.044 1045 C HA 0.526 4.986 4.460 -0.001 0.000 0.315 1045 C C 0.452 175.711 174.990 0.448 0.000 1.320 1045 C CA -0.714 58.380 59.018 0.127 0.000 1.582 1045 C CB 1.728 29.524 27.740 0.093 0.000 2.039 1045 C HN 1.021 nan 8.230 nan 0.000 0.466 1046 D N -0.288 120.377 120.400 0.442 0.000 2.981 1046 D HA -0.177 4.462 4.640 -0.001 0.000 0.223 1046 D C -0.049 176.128 176.300 -0.205 0.000 1.151 1046 D CA 1.066 55.130 54.000 0.107 0.000 0.827 1046 D CB -0.952 39.917 40.800 0.115 0.000 1.101 1046 D HN 0.760 nan 8.370 nan 0.000 0.426 1065 A N 2.165 125.012 122.820 0.046 0.000 2.529 1065 A HA 0.972 5.292 4.320 -0.001 0.000 0.296 1065 A C -1.360 176.272 177.584 0.079 0.000 1.205 1065 A CA -0.765 51.300 52.037 0.046 0.000 0.671 1065 A CB 1.735 20.759 19.000 0.040 0.000 1.301 1065 A HN 0.379 nan 8.150 nan 0.000 0.450 1066 R N -0.346 120.204 120.500 0.083 0.000 2.808 1066 R HA 0.490 4.829 4.340 -0.001 0.000 0.272 1066 R C -1.745 174.671 176.300 0.194 0.000 0.995 1066 R CA -0.660 55.540 56.100 0.166 0.000 0.917 1066 R CB 1.811 32.126 30.300 0.026 0.000 1.217 1066 R HN 0.608 nan 8.270 nan 0.000 0.471 1067 L N 3.957 125.390 121.223 0.350 0.000 2.321 1067 L HA 0.304 4.644 4.340 -0.001 0.000 0.272 1067 L C -1.651 175.508 176.870 0.482 0.000 1.050 1067 L CA -1.886 53.118 54.840 0.273 0.000 0.893 1067 L CB 1.616 43.764 42.059 0.148 0.000 1.272 1067 L HN 0.221 nan 8.230 nan 0.000 0.435 1068 P HA -0.218 nan 4.420 nan 0.000 0.223 1068 P C 1.413 178.990 177.300 0.461 0.000 1.140 1068 P CA 0.876 64.203 63.100 0.379 0.000 0.783 1068 P CB 0.259 32.045 31.700 0.143 0.000 0.759 1069 L N -0.215 121.188 121.223 0.300 0.000 2.201 1069 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 1069 L C 1.719 178.716 176.870 0.211 0.000 1.105 1069 L CA 1.787 56.742 54.840 0.192 0.000 0.775 1069 L CB -0.671 41.436 42.059 0.080 0.000 0.913 1069 L HN -0.186 nan 8.230 nan 0.000 0.440 1070 K N -1.190 119.331 120.400 0.202 0.000 2.519 1070 K HA -0.143 4.176 4.320 -0.001 0.000 0.196 1070 K C 1.186 177.760 176.600 -0.043 0.000 1.041 1070 K CA 0.957 57.240 56.287 -0.007 0.000 0.954 1070 K CB -0.143 32.155 32.500 -0.336 0.000 0.774 1070 K HN 0.515 nan 8.250 nan 0.000 0.480 1071 W N 0.118 121.576 121.300 0.263 0.000 2.998 1071 W HA 0.249 4.909 4.660 -0.001 0.000 0.336 1071 W C 0.073 176.788 176.519 0.327 0.000 1.112 1071 W CA -0.445 57.100 57.345 0.334 0.000 1.682 1071 W CB 0.291 29.913 29.460 0.270 0.000 1.065 1071 W HN -0.037 nan 8.180 nan 0.000 0.570 1072 M N 1.115 120.905 119.600 0.318 0.000 2.162 1072 M HA 0.331 4.811 4.480 -0.001 0.000 0.356 1072 M C 0.722 176.779 176.300 -0.404 0.000 1.303 1072 M CA -0.099 55.219 55.300 0.031 0.000 1.116 1072 M CB 0.965 33.546 32.600 -0.031 0.000 1.632 1072 M HN -0.255 nan 8.290 nan 0.000 0.469 1073 A N 5.414 127.893 122.820 -0.568 0.000 2.448 1073 A HA 0.222 4.541 4.320 -0.001 0.000 0.239 1073 A C -1.754 175.344 177.584 -0.811 0.000 1.080 1073 A CA -1.059 50.289 52.037 -1.149 0.000 0.779 1073 A CB -0.412 18.309 19.000 -0.464 0.000 1.026 1073 A HN 0.619 nan 8.150 nan 0.000 0.499 1074 P HA -0.170 nan 4.420 nan 0.000 0.217 1074 P C 1.316 178.607 177.300 -0.016 0.000 1.150 1074 P CA 1.544 64.449 63.100 -0.325 0.000 0.832 1074 P CB 0.120 31.660 31.700 -0.267 0.000 0.787 1075 E N -0.843 119.291 120.200 -0.111 0.000 2.208 1075 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 1075 E C 1.338 177.878 176.600 -0.099 0.000 0.988 1075 E CA 1.498 57.876 56.400 -0.037 0.000 0.828 1075 E CB -1.646 28.023 29.700 -0.051 0.000 0.763 1075 E HN 0.155 nan 8.360 nan 0.000 0.478 1076 T N 2.116 116.530 114.554 -0.233 0.000 2.737 1076 T HA 0.012 4.361 4.350 -0.001 0.000 0.265 1076 T C 2.145 176.652 174.700 -0.322 0.000 1.038 1076 T CA 1.240 63.112 62.100 -0.380 0.000 1.144 1076 T CB -0.183 68.348 68.868 -0.562 0.000 0.866 1076 T HN 0.115 nan 8.240 nan 0.000 0.434 1077 I N -0.051 120.323 120.570 -0.325 0.000 2.179 1077 I HA -0.149 4.020 4.170 -0.001 0.000 0.242 1077 I C 1.948 177.819 176.117 -0.410 0.000 1.088 1077 I CA 1.607 62.669 61.300 -0.397 0.000 1.357 1077 I CB -0.327 37.323 38.000 -0.582 0.000 1.051 1077 I HN 0.184 nan 8.210 nan 0.000 0.409 1078 F N 1.277 121.129 119.950 -0.163 0.000 2.044 1078 F HA -0.158 4.368 4.527 -0.001 0.000 0.287 1078 F C 2.148 177.891 175.800 -0.095 0.000 1.155 1078 F CA 1.010 58.938 58.000 -0.120 0.000 1.152 1078 F CB -0.717 38.206 39.000 -0.128 0.000 1.013 1078 F HN 0.056 nan 8.300 nan 0.000 0.478 1079 D N 0.344 120.812 120.400 0.114 0.000 2.392 1079 D HA -0.076 4.563 4.640 -0.001 0.000 0.228 1079 D C 0.841 177.140 176.300 -0.001 0.000 1.003 1079 D CA 0.374 54.397 54.000 0.039 0.000 0.917 1079 D CB -0.554 40.258 40.800 0.019 0.000 0.890 1079 D HN 0.047 nan 8.370 nan 0.000 0.532 1080 R N -0.277 120.196 120.500 -0.046 0.000 3.722 1080 R HA -0.190 4.150 4.340 -0.001 0.000 0.284 1080 R C -0.222 176.052 176.300 -0.043 0.000 1.165 1080 R CA 0.637 56.698 56.100 -0.065 0.000 0.779 1080 R CB -2.162 28.150 30.300 0.021 0.000 1.179 1080 R HN 0.309 nan 8.270 nan 0.000 0.491 1081 V N -2.297 117.568 119.914 -0.083 0.000 2.732 1081 V HA 0.551 4.670 4.120 -0.001 0.000 0.297 1081 V C -0.082 175.951 176.094 -0.102 0.000 1.060 1081 V CA -0.538 61.757 62.300 -0.008 0.000 1.038 1081 V CB 1.280 33.105 31.823 0.004 0.000 1.003 1081 V HN 0.147 nan 8.190 nan 0.000 0.481 1082 Y N 2.870 123.193 120.300 0.039 0.000 2.332 1082 Y HA 0.665 5.215 4.550 -0.001 0.000 0.326 1082 Y C 0.551 176.491 175.900 0.067 0.000 0.978 1082 Y CA -0.029 58.107 58.100 0.060 0.000 1.205 1082 Y CB 2.050 40.544 38.460 0.057 0.000 1.131 1082 Y HN 1.092 nan 8.280 nan 0.000 0.462 1083 T N -1.288 113.388 114.554 0.203 0.000 2.864 1083 T HA 0.417 4.767 4.350 -0.001 0.000 0.289 1083 T C 0.737 175.556 174.700 0.197 0.000 1.082 1083 T CA -0.818 61.379 62.100 0.163 0.000 1.009 1083 T CB 0.884 69.817 68.868 0.108 0.000 1.234 1083 T HN 0.308 nan 8.240 nan 0.000 0.526 1084 I N -0.211 120.468 120.570 0.181 0.000 2.493 1084 I HA -0.006 4.163 4.170 -0.001 0.000 0.254 1084 I C 2.402 178.649 176.117 0.218 0.000 1.160 1084 I CA 0.894 62.343 61.300 0.248 0.000 1.445 1084 I CB -1.057 37.091 38.000 0.248 0.000 1.086 1084 I HN 0.413 nan 8.210 nan 0.000 0.433 1085 Q N 1.071 120.953 119.800 0.137 0.000 2.297 1085 Q HA -0.041 4.298 4.340 -0.001 0.000 0.204 1085 Q C 2.419 178.523 176.000 0.173 0.000 0.962 1085 Q CA 1.600 57.461 55.803 0.097 0.000 0.879 1085 Q CB -0.399 28.376 28.738 0.062 0.000 0.947 1085 Q HN 0.774 nan 8.270 nan 0.000 0.462 1086 S N -0.541 115.278 115.700 0.199 0.000 2.501 1086 S HA -0.020 4.450 4.470 -0.001 0.000 0.220 1086 S C 1.237 176.054 174.600 0.362 0.000 0.997 1086 S CA 0.327 58.667 58.200 0.233 0.000 0.919 1086 S CB 0.199 63.456 63.200 0.095 0.000 0.778 1086 S HN 0.085 nan 8.310 nan 0.000 0.523 1087 D N 1.655 122.283 120.400 0.379 0.000 2.194 1087 D HA 0.049 4.688 4.640 -0.001 0.000 0.204 1087 D C 2.000 178.641 176.300 0.568 0.000 0.964 1087 D CA 0.659 54.959 54.000 0.500 0.000 0.846 1087 D CB -0.097 41.034 40.800 0.551 0.000 0.962 1087 D HN 0.302 nan 8.370 nan 0.000 0.490 1088 V N 1.115 121.213 119.914 0.307 0.000 2.407 1088 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 1088 V C 2.187 178.490 176.094 0.348 0.000 1.055 1088 V CA 1.164 63.511 62.300 0.078 0.000 1.049 1088 V CB -0.404 31.287 31.823 -0.221 0.000 0.662 1088 V HN 0.387 nan 8.190 nan 0.000 0.455 1089 W N 1.335 122.796 121.300 0.269 0.000 2.332 1089 W HA -0.214 4.446 4.660 -0.001 0.000 0.321 1089 W C 2.526 179.338 176.519 0.487 0.000 1.219 1089 W CA 2.179 59.761 57.345 0.395 0.000 1.277 1089 W CB -0.811 28.838 29.460 0.314 0.000 1.161 1089 W HN 0.324 nan 8.180 nan 0.000 0.476 1090 S N 1.003 117.187 115.700 0.805 0.000 2.387 1090 S HA -0.268 4.202 4.470 -0.001 0.000 0.230 1090 S C 1.594 176.565 174.600 0.618 0.000 1.035 1090 S CA 1.810 60.450 58.200 0.735 0.000 1.014 1090 S CB -1.131 62.447 63.200 0.631 0.000 0.836 1090 S HN 0.327 nan 8.310 nan 0.000 0.466 1091 F N 2.520 122.728 119.950 0.431 0.000 2.126 1091 F HA -0.036 4.490 4.527 -0.001 0.000 0.299 1091 F C 2.298 178.258 175.800 0.266 0.000 1.096 1091 F CA 1.153 59.372 58.000 0.365 0.000 1.255 1091 F CB -1.068 38.183 39.000 0.419 0.000 0.997 1091 F HN 0.213 nan 8.300 nan 0.000 0.479 1092 G N -0.207 108.663 108.800 0.117 0.000 2.440 1092 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.218 1092 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.218 1092 G C 1.740 176.729 174.900 0.148 0.000 1.154 1092 G CA 1.266 46.222 45.100 -0.240 0.000 0.767 1092 G HN 0.342 nan 8.290 nan 0.000 0.552 1093 V N 0.848 121.088 119.914 0.544 0.000 2.427 1093 V HA -0.080 4.039 4.120 -0.001 0.000 0.248 1093 V C 2.645 178.984 176.094 0.409 0.000 1.051 1093 V CA 1.336 63.919 62.300 0.471 0.000 1.048 1093 V CB -0.446 31.459 31.823 0.136 0.000 0.666 1093 V HN 0.375 nan 8.190 nan 0.000 0.456 1094 L N -0.572 120.860 121.223 0.348 0.000 2.046 1094 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 1094 L C 2.397 179.338 176.870 0.119 0.000 1.077 1094 L CA 1.680 56.675 54.840 0.258 0.000 0.747 1094 L CB -0.177 41.965 42.059 0.138 0.000 0.896 1094 L HN 0.298 nan 8.230 nan 0.000 0.432 1095 L N -1.456 119.742 121.223 -0.042 0.000 2.042 1095 L HA -0.297 4.042 4.340 -0.001 0.000 0.210 1095 L C 2.371 179.433 176.870 0.320 0.000 1.076 1095 L CA 1.976 56.850 54.840 0.056 0.000 0.749 1095 L CB -0.724 41.293 42.059 -0.070 0.000 0.893 1095 L HN 0.488 nan 8.230 nan 0.000 0.432 1096 W N 1.393 122.788 121.300 0.159 0.000 2.338 1096 W HA -0.218 4.443 4.660 0.000 0.000 0.304 1096 W C 2.426 179.048 176.519 0.172 0.000 1.212 1096 W CA 1.757 59.237 57.345 0.225 0.000 1.264 1096 W CB 0.053 29.688 29.460 0.291 0.000 1.142 1096 W HN 0.126 nan 8.180 nan 0.000 0.512 1097 E N -0.001 120.486 120.200 0.477 0.000 2.106 1097 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 1097 E C 2.078 178.687 176.600 0.015 0.000 0.984 1097 E CA 1.594 58.175 56.400 0.303 0.000 0.806 1097 E CB -0.460 29.452 29.700 0.354 0.000 0.750 1097 E HN 0.394 nan 8.360 nan 0.000 0.458 1098 I N 0.259 120.800 120.570 -0.049 0.000 2.226 1098 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 1098 I C 1.525 177.303 176.117 -0.564 0.000 1.100 1098 I CA 1.220 62.332 61.300 -0.314 0.000 1.374 1098 I CB -0.142 37.583 38.000 -0.460 0.000 1.057 1098 I HN 0.039 nan 8.210 nan 0.000 0.413 1099 F N 0.257 120.110 119.950 -0.162 0.000 2.797 1099 F HA 0.027 4.553 4.527 -0.001 0.000 0.302 1099 F C 2.078 177.744 175.800 -0.223 0.000 1.130 1099 F CA 0.155 58.034 58.000 -0.201 0.000 1.387 1099 F CB -0.235 38.680 39.000 -0.142 0.000 1.107 1099 F HN 0.031 nan 8.300 nan 0.000 0.577 1100 S N -0.539 114.996 115.700 -0.274 0.000 2.575 1100 S HA 0.220 4.690 4.470 -0.001 0.000 0.237 1100 S C 0.537 175.035 174.600 -0.170 0.000 0.975 1100 S CA -0.282 57.744 58.200 -0.289 0.000 0.960 1100 S CB -0.689 62.012 63.200 -0.832 0.000 0.822 1100 S HN 0.283 nan 8.310 nan 0.000 0.472 1101 L N 1.340 122.352 121.223 -0.352 0.000 3.879 1101 L HA -0.234 4.105 4.340 -0.001 0.000 0.481 1101 L C 1.109 177.849 176.870 -0.217 0.000 1.232 1101 L CA 0.458 55.035 54.840 -0.439 0.000 0.736 1101 L CB -2.051 39.553 42.059 -0.758 0.000 1.511 1101 L HN 0.795 nan 8.230 nan 0.000 0.830 1102 G N -0.887 107.842 108.800 -0.119 0.000 2.171 1102 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.238 1102 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.238 1102 G C 0.335 175.274 174.900 0.065 0.000 1.039 1102 G CA 0.268 45.360 45.100 -0.013 0.000 0.759 1102 G HN 1.265 nan 8.290 nan 0.000 0.501 1103 A N -0.387 122.500 122.820 0.112 0.000 2.252 1103 A HA 0.880 5.200 4.320 -0.001 0.000 0.305 1103 A C 0.764 178.571 177.584 0.371 0.000 1.097 1103 A CA 0.435 52.604 52.037 0.220 0.000 0.849 1103 A CB 0.836 19.968 19.000 0.220 0.000 1.142 1103 A HN 1.154 nan 8.150 nan 0.000 0.499 1104 S N 1.920 117.797 115.700 0.295 0.000 2.513 1104 S HA 0.454 4.924 4.470 -0.001 0.000 0.276 1104 S C -2.446 172.164 174.600 0.016 0.000 1.254 1104 S CA -0.771 57.545 58.200 0.194 0.000 1.053 1104 S CB 0.631 63.904 63.200 0.122 0.000 0.958 1104 S HN 0.518 nan 8.310 nan 0.000 0.491 1105 P HA 0.047 nan 4.420 nan 0.000 0.270 1105 P C -0.678 176.201 177.300 -0.702 0.000 1.227 1105 P CA -0.150 62.359 63.100 -0.985 0.000 0.788 1105 P CB -0.085 31.002 31.700 -1.022 0.000 0.926 1106 Y N -2.264 117.612 120.300 -0.706 0.000 2.980 1106 Y HA -0.183 4.367 4.550 -0.001 0.000 0.199 1106 Y C -1.628 174.110 175.900 -0.269 0.000 1.319 1106 Y CA -0.632 57.216 58.100 -0.421 0.000 0.877 1106 Y CB -2.407 35.822 38.460 -0.386 0.000 1.259 1106 Y HN 0.391 nan 8.280 nan 0.000 0.437 1107 P HA -0.014 nan 4.420 nan 0.000 0.253 1107 P C 1.072 178.368 177.300 -0.005 0.000 1.159 1107 P CA 2.099 65.194 63.100 -0.007 0.000 0.779 1107 P CB 0.277 32.017 31.700 0.067 0.000 0.745 1108 G N 2.074 110.865 108.800 -0.015 0.000 2.244 1108 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.274 1108 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.274 1108 G C 0.352 175.226 174.900 -0.043 0.000 1.002 1108 G CA 0.109 45.195 45.100 -0.022 0.000 0.740 1108 G HN 0.497 nan 8.290 nan 0.000 0.516 1109 V N -0.374 119.499 119.914 -0.068 0.000 2.834 1109 V HA 0.707 4.827 4.120 -0.001 0.000 0.301 1109 V C 0.907 176.891 176.094 -0.183 0.000 1.066 1109 V CA 0.135 62.376 62.300 -0.098 0.000 1.052 1109 V CB 1.256 33.025 31.823 -0.090 0.000 1.021 1109 V HN 0.788 nan 8.190 nan 0.000 0.480 1110 K N 3.098 123.398 120.400 -0.167 0.000 2.201 1110 K HA 0.552 4.872 4.320 -0.001 0.000 0.278 1110 K C 0.074 176.482 176.600 -0.320 0.000 1.027 1110 K CA -0.283 55.895 56.287 -0.181 0.000 0.909 1110 K CB 0.418 32.867 32.500 -0.084 0.000 1.062 1110 K HN 0.839 nan 8.250 nan 0.000 0.465 1111 I N -0.536 119.807 120.570 -0.378 0.000 3.784 1111 I HA 0.134 4.303 4.170 -0.001 0.000 0.314 1111 I C 0.060 176.127 176.117 -0.082 0.000 1.401 1111 I CA -0.750 60.256 61.300 -0.489 0.000 1.254 1111 I CB -1.092 36.613 38.000 -0.491 0.000 1.165 1111 I HN 0.677 nan 8.210 nan 0.000 0.420 1112 D N 0.735 121.130 120.400 -0.008 0.000 2.349 1112 D HA 0.158 4.797 4.640 -0.001 0.000 0.239 1112 D C 1.497 177.852 176.300 0.092 0.000 1.315 1112 D CA 0.427 54.450 54.000 0.037 0.000 0.937 1112 D CB 0.651 41.467 40.800 0.027 0.000 1.133 1112 D HN 0.274 nan 8.370 nan 0.000 0.489 1113 E N -0.746 119.482 120.200 0.046 0.000 2.418 1113 E HA -0.099 4.251 4.350 -0.001 0.000 0.197 1113 E C 1.608 178.240 176.600 0.055 0.000 1.026 1113 E CA 0.983 57.405 56.400 0.037 0.000 0.862 1113 E CB -0.737 28.979 29.700 0.026 0.000 0.799 1113 E HN 0.527 nan 8.360 nan 0.000 0.518 1114 E N -1.337 118.900 120.200 0.061 0.000 2.400 1114 E HA 0.193 4.542 4.350 -0.001 0.000 0.195 1114 E C 1.423 178.055 176.600 0.053 0.000 1.012 1114 E CA 0.058 56.486 56.400 0.047 0.000 0.875 1114 E CB -0.340 29.383 29.700 0.038 0.000 0.859 1114 E HN 0.706 nan 8.360 nan 0.000 0.498 1115 F N 0.170 120.078 119.950 -0.069 0.000 2.084 1115 F HA -0.216 4.311 4.527 -0.001 0.000 0.296 1115 F C 1.760 177.494 175.800 -0.110 0.000 1.111 1115 F CA 1.344 59.272 58.000 -0.121 0.000 1.224 1115 F CB -0.222 38.672 39.000 -0.177 0.000 0.991 1115 F HN -0.025 nan 8.300 nan 0.000 0.471 1116 C N 1.372 120.445 119.300 -0.378 0.000 2.430 1116 C HA -0.053 4.406 4.460 -0.001 0.000 0.288 1116 C C 2.694 177.701 174.990 0.029 0.000 1.448 1116 C CA 0.829 59.609 59.018 -0.398 0.000 1.784 1116 C CB -1.932 25.592 27.740 -0.361 0.000 1.776 1116 C HN 0.548 nan 8.230 nan 0.000 0.547 1117 R N 1.045 121.533 120.500 -0.020 0.000 2.057 1117 R HA -0.008 4.331 4.340 -0.001 0.000 0.224 1117 R C 2.477 178.721 176.300 -0.093 0.000 1.136 1117 R CA 0.745 56.836 56.100 -0.016 0.000 0.968 1117 R CB -0.164 30.130 30.300 -0.010 0.000 0.863 1117 R HN 0.461 nan 8.270 nan 0.000 0.433 1118 R N 0.808 121.239 120.500 -0.115 0.000 2.097 1118 R HA -0.170 4.170 4.340 -0.001 0.000 0.236 1118 R C 2.394 178.606 176.300 -0.147 0.000 1.135 1118 R CA 1.720 57.755 56.100 -0.108 0.000 0.934 1118 R CB -0.808 29.442 30.300 -0.084 0.000 0.846 1118 R HN 0.236 nan 8.270 nan 0.000 0.431 1119 L N 1.518 122.562 121.223 -0.298 0.000 2.051 1119 L HA -0.248 4.092 4.340 -0.001 0.000 0.214 1119 L C 2.179 178.967 176.870 -0.137 0.000 1.076 1119 L CA 1.904 56.565 54.840 -0.298 0.000 0.758 1119 L CB -0.458 41.179 42.059 -0.705 0.000 0.890 1119 L HN 0.242 nan 8.230 nan 0.000 0.433 1120 K N -0.410 119.911 120.400 -0.132 0.000 2.365 1120 K HA -0.148 4.172 4.320 -0.001 0.000 0.199 1120 K C 1.674 178.205 176.600 -0.114 0.000 1.045 1120 K CA 0.883 57.087 56.287 -0.138 0.000 0.962 1120 K CB 0.178 32.499 32.500 -0.299 0.000 0.759 1120 K HN 0.389 nan 8.250 nan 0.000 0.469 1121 E N -1.688 118.459 120.200 -0.089 0.000 2.400 1121 E HA 0.063 4.412 4.350 -0.001 0.000 0.195 1121 E C 0.613 177.195 176.600 -0.030 0.000 1.012 1121 E CA 0.505 56.867 56.400 -0.063 0.000 0.875 1121 E CB 0.853 30.517 29.700 -0.059 0.000 0.859 1121 E HN 0.466 nan 8.360 nan 0.000 0.498 1122 G N 0.848 109.642 108.800 -0.010 0.000 2.370 1122 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.174 1122 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.174 1122 G C 0.271 175.191 174.900 0.033 0.000 1.002 1122 G CA -0.226 44.886 45.100 0.019 0.000 0.730 1122 G HN 0.124 nan 8.290 nan 0.000 0.497 1123 T N 2.734 117.297 114.554 0.016 0.000 2.901 1123 T HA 0.616 4.966 4.350 -0.001 0.000 0.301 1123 T C 0.251 174.987 174.700 0.061 0.000 1.012 1123 T CA 0.189 62.309 62.100 0.033 0.000 1.135 1123 T CB 1.219 70.092 68.868 0.010 0.000 0.936 1123 T HN 0.316 nan 8.240 nan 0.000 0.539 1124 R N 1.832 122.386 120.500 0.089 0.000 2.739 1124 R HA 0.396 4.735 4.340 -0.001 0.000 0.271 1124 R C -0.284 176.068 176.300 0.087 0.000 1.010 1124 R CA -0.935 55.206 56.100 0.067 0.000 0.897 1124 R CB 1.483 31.869 30.300 0.143 0.000 1.236 1124 R HN 0.597 nan 8.270 nan 0.000 0.466 1125 M N 1.913 121.457 119.600 -0.094 0.000 2.250 1125 M HA 0.082 4.561 4.480 -0.001 0.000 0.325 1125 M C 0.721 177.190 176.300 0.282 0.000 1.084 1125 M CA 0.380 55.622 55.300 -0.097 0.000 1.161 1125 M CB 0.291 32.509 32.600 -0.638 0.000 1.481 1125 M HN 0.401 nan 8.290 nan 0.000 0.449 1126 R N 2.042 122.685 120.500 0.238 0.000 2.553 1126 R HA 0.715 5.055 4.340 -0.001 0.000 0.263 1126 R C -0.624 175.736 176.300 0.100 0.000 1.066 1126 R CA -0.698 55.495 56.100 0.156 0.000 1.135 1126 R CB 0.116 30.455 30.300 0.064 0.000 1.148 1126 R HN 0.650 nan 8.270 nan 0.000 0.558 1127 A N 1.985 124.500 122.820 -0.510 0.000 2.540 1127 A HA 0.293 4.613 4.320 -0.001 0.000 0.239 1127 A C -2.008 175.441 177.584 -0.225 0.000 1.061 1127 A CA -0.910 50.753 52.037 -0.623 0.000 0.758 1127 A CB -0.743 17.766 19.000 -0.818 0.000 0.991 1127 A HN 0.665 nan 8.150 nan 0.000 0.502 1128 P HA 0.209 nan 4.420 nan 0.000 0.276 1128 P C -0.148 176.955 177.300 -0.329 0.000 1.244 1128 P CA -0.483 62.329 63.100 -0.480 0.000 0.801 1128 P CB 0.552 31.706 31.700 -0.910 0.000 1.006 1129 D N -0.153 120.019 120.400 -0.380 0.000 2.354 1129 D HA -0.149 4.491 4.640 -0.001 0.000 0.216 1129 D C 0.426 176.326 176.300 -0.666 0.000 0.970 1129 D CA 1.800 55.462 54.000 -0.564 0.000 0.905 1129 D CB -0.345 39.972 40.800 -0.804 0.000 0.903 1129 D HN 0.523 nan 8.370 nan 0.000 0.508 1130 Y N -0.473 119.736 120.300 -0.153 0.000 2.641 1130 Y HA 0.157 4.706 4.550 -0.002 0.000 0.248 1130 Y C 1.053 176.982 175.900 0.048 0.000 1.170 1130 Y CA -0.583 57.475 58.100 -0.070 0.000 1.201 1130 Y CB -0.254 38.050 38.460 -0.261 0.000 1.232 1130 Y HN -0.213 nan 8.280 nan 0.000 0.537 1131 T N -1.772 112.808 114.554 0.044 0.000 2.726 1131 T HA 0.311 4.660 4.350 -0.001 0.000 0.294 1131 T C 0.412 175.039 174.700 -0.120 0.000 1.013 1131 T CA -0.384 61.623 62.100 -0.156 0.000 0.996 1131 T CB 1.474 70.194 68.868 -0.247 0.000 1.016 1131 T HN -0.000 nan 8.240 nan 0.000 0.529 1132 T N 1.908 116.325 114.554 -0.229 0.000 2.895 1132 T HA 0.422 4.771 4.350 -0.001 0.000 0.283 1132 T C -1.669 172.971 174.700 -0.099 0.000 1.014 1132 T CA -1.578 60.449 62.100 -0.122 0.000 1.037 1132 T CB 1.469 70.257 68.868 -0.134 0.000 1.006 1132 T HN 0.367 nan 8.240 nan 0.000 0.468 1133 P HA -0.117 nan 4.420 nan 0.000 0.216 1133 P C 1.426 178.738 177.300 0.020 0.000 1.150 1133 P CA 0.826 63.938 63.100 0.019 0.000 0.837 1133 P CB 0.228 31.937 31.700 0.015 0.000 0.786 1134 E N -1.231 118.958 120.200 -0.018 0.000 2.274 1134 E HA -0.079 4.271 4.350 -0.001 0.000 0.194 1134 E C 1.710 178.284 176.600 -0.043 0.000 0.996 1134 E CA 0.981 57.377 56.400 -0.006 0.000 0.840 1134 E CB -0.919 28.790 29.700 0.016 0.000 0.772 1134 E HN 0.216 nan 8.360 nan 0.000 0.491 1135 M N 0.307 119.818 119.600 -0.149 0.000 2.200 1135 M HA -0.056 4.424 4.480 -0.001 0.000 0.265 1135 M C 2.073 178.246 176.300 -0.211 0.000 1.066 1135 M CA 0.981 56.113 55.300 -0.281 0.000 1.127 1135 M CB -0.955 31.199 32.600 -0.743 0.000 1.379 1135 M HN 0.112 nan 8.290 nan 0.000 0.420 1136 Y N 1.223 121.368 120.300 -0.260 0.000 2.242 1136 Y HA -0.252 4.297 4.550 -0.001 0.000 0.291 1136 Y C 2.514 178.314 175.900 -0.167 0.000 1.137 1136 Y CA 2.018 60.003 58.100 -0.190 0.000 1.181 1136 Y CB -0.438 37.953 38.460 -0.114 0.000 0.989 1136 Y HN 0.297 nan 8.280 nan 0.000 0.527 1137 Q N -0.269 119.407 119.800 -0.206 0.000 2.170 1137 Q HA -0.125 4.214 4.340 -0.001 0.000 0.203 1137 Q C 1.958 177.786 176.000 -0.286 0.000 0.976 1137 Q CA 2.453 58.103 55.803 -0.255 0.000 0.858 1137 Q CB -0.560 28.117 28.738 -0.101 0.000 0.907 1137 Q HN 0.425 nan 8.270 nan 0.000 0.433 1138 T N 0.314 114.746 114.554 -0.204 0.000 2.821 1138 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 1138 T C 1.695 176.171 174.700 -0.374 0.000 1.046 1138 T CA 1.507 63.505 62.100 -0.169 0.000 1.139 1138 T CB -0.171 68.712 68.868 0.026 0.000 0.871 1138 T HN 0.299 nan 8.240 nan 0.000 0.454 1139 M N 0.619 119.877 119.600 -0.570 0.000 2.065 1139 M HA -0.026 4.453 4.480 -0.001 0.000 0.259 1139 M C 2.214 177.743 176.300 -1.285 0.000 1.069 1139 M CA 1.658 56.290 55.300 -1.114 0.000 1.110 1139 M CB -0.689 31.200 32.600 -1.186 0.000 1.328 1139 M HN 0.176 nan 8.290 nan 0.000 0.405 1140 L N -0.095 120.605 121.223 -0.872 0.000 2.079 1140 L HA -0.270 4.070 4.340 -0.001 0.000 0.210 1140 L C 1.953 178.642 176.870 -0.302 0.000 1.081 1140 L CA 1.016 55.571 54.840 -0.476 0.000 0.752 1140 L CB -0.964 40.848 42.059 -0.412 0.000 0.896 1140 L HN 0.310 nan 8.230 nan 0.000 0.433 1141 D N -0.439 119.780 120.400 -0.301 0.000 2.097 1141 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 1141 D C 2.263 178.496 176.300 -0.112 0.000 0.984 1141 D CA 1.341 55.253 54.000 -0.146 0.000 0.826 1141 D CB -0.432 40.276 40.800 -0.153 0.000 0.973 1141 D HN 0.353 nan 8.370 nan 0.000 0.460 1142 C N 0.255 119.399 119.300 -0.261 0.000 2.419 1142 C HA -0.114 4.345 4.460 -0.001 0.000 0.281 1142 C C 1.637 176.551 174.990 -0.127 0.000 1.336 1142 C CA -0.143 58.756 59.018 -0.197 0.000 1.770 1142 C CB -0.986 26.588 27.740 -0.277 0.000 1.929 1142 C HN 0.431 nan 8.230 nan 0.000 0.509 1143 W N 0.550 121.634 121.300 -0.360 0.000 3.447 1143 W HA 0.273 4.932 4.660 -0.001 0.000 0.348 1143 W C 0.858 177.308 176.519 -0.115 0.000 1.220 1143 W CA -0.825 56.079 57.345 -0.734 0.000 1.809 1143 W CB -1.854 27.036 29.460 -0.949 0.000 1.040 1143 W HN 0.539 nan 8.180 nan 0.000 0.735 1144 H N -0.749 118.421 119.070 0.167 0.000 2.815 1144 H HA 0.230 4.785 4.556 -0.001 0.000 0.350 1144 H C 1.784 177.292 175.328 0.299 0.000 1.080 1144 H CA 0.903 57.059 56.048 0.180 0.000 1.433 1144 H CB 1.237 31.050 29.762 0.085 0.000 1.432 1144 H HN 0.150 nan 8.280 nan 0.000 0.592 1145 G N 3.439 112.474 108.800 0.391 0.000 2.446 1145 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 1145 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 1145 G C 0.169 175.271 174.900 0.337 0.000 1.168 1145 G CA 0.544 45.845 45.100 0.335 0.000 0.771 1145 G HN 0.622 nan 8.290 nan 0.000 0.551 1146 E N 0.776 121.248 120.200 0.454 0.000 2.152 1146 E HA 0.308 4.658 4.350 -0.001 0.000 0.285 1146 E C -1.511 175.126 176.600 0.062 0.000 1.043 1146 E CA -1.855 54.633 56.400 0.147 0.000 0.839 1146 E CB 1.884 31.600 29.700 0.027 0.000 1.069 1146 E HN 0.041 nan 8.360 nan 0.000 0.399 1147 P HA -0.224 nan 4.420 nan 0.000 0.217 1147 P C 0.888 178.186 177.300 -0.002 0.000 1.148 1147 P CA 1.280 64.422 63.100 0.069 0.000 0.828 1147 P CB 0.245 31.982 31.700 0.062 0.000 0.783 1148 S N -1.727 113.951 115.700 -0.038 0.000 2.453 1148 S HA -0.097 4.372 4.470 -0.001 0.000 0.231 1148 S C 1.775 176.294 174.600 -0.135 0.000 1.005 1148 S CA 0.702 58.862 58.200 -0.066 0.000 0.949 1148 S CB -0.792 62.378 63.200 -0.051 0.000 0.774 1148 S HN 0.101 nan 8.310 nan 0.000 0.510 1149 Q N 0.937 120.582 119.800 -0.259 0.000 2.402 1149 Q HA 0.239 4.579 4.340 -0.001 0.000 0.206 1149 Q C 0.412 176.208 176.000 -0.341 0.000 0.919 1149 Q CA 0.270 55.798 55.803 -0.458 0.000 0.923 1149 Q CB 0.022 28.087 28.738 -1.121 0.000 1.048 1149 Q HN 0.637 nan 8.270 nan 0.000 0.515 1150 R N 2.097 122.491 120.500 -0.177 0.000 2.594 1150 R HA 0.179 4.518 4.340 -0.001 0.000 0.272 1150 R C -2.078 174.168 176.300 -0.090 0.000 1.074 1150 R CA -1.400 54.668 56.100 -0.054 0.000 1.105 1150 R CB -0.357 29.964 30.300 0.034 0.000 1.008 1150 R HN 0.009 nan 8.270 nan 0.000 0.472 1151 P HA -0.020 nan 4.420 nan 0.000 0.272 1151 P C -0.320 176.881 177.300 -0.165 0.000 1.240 1151 P CA -0.183 62.850 63.100 -0.112 0.000 0.791 1151 P CB 0.546 32.186 31.700 -0.100 0.000 0.978 1152 T N -2.105 112.371 114.554 -0.131 0.000 2.918 1152 T HA 0.287 4.636 4.350 -0.001 0.000 0.283 1152 T C 1.066 175.663 174.700 -0.173 0.000 1.001 1152 T CA -0.393 61.619 62.100 -0.148 0.000 1.041 1152 T CB 0.118 68.962 68.868 -0.039 0.000 1.028 1152 T HN 0.077 nan 8.240 nan 0.000 0.511 1153 F N 0.870 120.793 119.950 -0.045 0.000 2.202 1153 F HA -0.051 4.475 4.527 -0.001 0.000 0.301 1153 F C 2.956 178.722 175.800 -0.057 0.000 1.082 1153 F CA 1.241 59.176 58.000 -0.108 0.000 1.313 1153 F CB -0.915 37.996 39.000 -0.148 0.000 1.024 1153 F HN 0.578 nan 8.300 nan 0.000 0.495 1154 S N -0.417 115.363 115.700 0.134 0.000 2.356 1154 S HA -0.200 4.269 4.470 -0.001 0.000 0.223 1154 S C 1.941 176.597 174.600 0.093 0.000 1.032 1154 S CA 1.399 59.660 58.200 0.101 0.000 1.005 1154 S CB -0.321 62.925 63.200 0.076 0.000 0.867 1154 S HN 0.432 nan 8.310 nan 0.000 0.449 1155 E N 0.795 121.030 120.200 0.058 0.000 2.085 1155 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 1155 E C 1.965 178.631 176.600 0.109 0.000 0.994 1155 E CA 0.970 57.405 56.400 0.058 0.000 0.801 1155 E CB -0.263 29.440 29.700 0.005 0.000 0.743 1155 E HN 0.392 nan 8.360 nan 0.000 0.453 1156 L N 0.215 121.498 121.223 0.100 0.000 2.201 1156 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 1156 L C 2.279 179.307 176.870 0.263 0.000 1.105 1156 L CA 0.446 55.395 54.840 0.183 0.000 0.775 1156 L CB -0.137 41.992 42.059 0.116 0.000 0.913 1156 L HN 0.058 nan 8.230 nan 0.000 0.440 1157 V N -0.261 119.790 119.914 0.228 0.000 2.453 1157 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 1157 V C 2.437 178.779 176.094 0.413 0.000 1.048 1157 V CA 1.860 64.356 62.300 0.328 0.000 1.049 1157 V CB -0.319 31.607 31.823 0.171 0.000 0.672 1157 V HN 0.507 nan 8.190 nan 0.000 0.457 1158 E N -0.295 120.057 120.200 0.254 0.000 2.047 1158 E HA -0.273 4.076 4.350 -0.001 0.000 0.191 1158 E C 2.314 179.013 176.600 0.165 0.000 0.987 1158 E CA 1.423 57.937 56.400 0.189 0.000 0.799 1158 E CB -0.310 29.473 29.700 0.139 0.000 0.752 1158 E HN 0.752 nan 8.360 nan 0.000 0.449 1159 H N 0.592 119.718 119.070 0.093 0.000 2.321 1159 H HA -0.111 4.444 4.556 -0.001 0.000 0.300 1159 H C 2.252 177.614 175.328 0.056 0.000 1.087 1159 H CA 1.681 57.765 56.048 0.060 0.000 1.319 1159 H CB -0.016 29.780 29.762 0.055 0.000 1.379 1159 H HN 0.226 nan 8.280 nan 0.000 0.501 1160 L N -0.063 121.179 121.223 0.032 0.000 2.201 1160 L HA -0.079 4.260 4.340 -0.001 0.000 0.212 1160 L C 2.948 179.643 176.870 -0.292 0.000 1.105 1160 L CA 0.809 55.640 54.840 -0.016 0.000 0.775 1160 L CB -0.496 41.776 42.059 0.355 0.000 0.913 1160 L HN 0.354 nan 8.230 nan 0.000 0.440 1161 G N -0.111 108.463 108.800 -0.377 0.000 2.402 1161 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.216 1161 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.216 1161 G C 1.375 176.056 174.900 -0.366 0.000 1.162 1161 G CA 0.514 45.180 45.100 -0.723 0.000 0.777 1161 G HN 0.304 nan 8.290 nan 0.000 0.539 1162 N N 0.452 119.025 118.700 -0.212 0.000 2.058 1162 N HA -0.071 4.669 4.740 -0.001 0.000 0.191 1162 N C 2.062 177.460 175.510 -0.187 0.000 1.037 1162 N CA 0.697 53.655 53.050 -0.153 0.000 0.848 1162 N CB -0.557 37.881 38.487 -0.083 0.000 1.021 1162 N HN 0.131 nan 8.380 nan 0.000 0.422 1163 L N 0.535 121.603 121.223 -0.258 0.000 2.083 1163 L HA -0.074 4.265 4.340 -0.001 0.000 0.209 1163 L C 2.129 178.904 176.870 -0.159 0.000 1.083 1163 L CA 0.930 55.643 54.840 -0.213 0.000 0.752 1163 L CB -1.059 40.843 42.059 -0.262 0.000 0.899 1163 L HN 0.171 nan 8.230 nan 0.000 0.433 1164 L N -0.696 120.401 121.223 -0.210 0.000 1.994 1164 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 1164 L C 2.513 179.290 176.870 -0.155 0.000 1.071 1164 L CA 1.751 56.477 54.840 -0.190 0.000 0.745 1164 L CB -0.723 41.140 42.059 -0.328 0.000 0.892 1164 L HN 0.365 nan 8.230 nan 0.000 0.431 1165 Q N -1.030 118.664 119.800 -0.177 0.000 2.167 1165 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 1165 Q C 2.168 178.117 176.000 -0.085 0.000 0.970 1165 Q CA 1.357 57.087 55.803 -0.121 0.000 0.855 1165 Q CB -0.307 28.362 28.738 -0.116 0.000 0.911 1165 Q HN 0.654 nan 8.270 nan 0.000 0.438 1166 A N 1.508 124.276 122.820 -0.087 0.000 1.969 1166 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 1166 A C 1.883 179.437 177.584 -0.051 0.000 1.169 1166 A CA 1.202 53.202 52.037 -0.061 0.000 0.635 1166 A CB -0.653 18.310 19.000 -0.062 0.000 0.810 1166 A HN 0.389 nan 8.150 nan 0.000 0.445 1167 N N 0.121 118.787 118.700 -0.056 0.000 2.272 1167 N HA 0.001 4.740 4.740 -0.001 0.000 0.185 1167 N C 0.655 176.145 175.510 -0.033 0.000 1.014 1167 N CA 1.211 54.240 53.050 -0.036 0.000 0.870 1167 N CB -0.301 38.168 38.487 -0.029 0.000 0.975 1167 N HN 0.863 nan 8.380 nan 0.000 0.433 1168 A N 0.000 122.794 122.820 -0.043 0.000 2.254 1168 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 1168 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 1168 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 1168 A HN 0.000 nan 8.150 nan 0.000 0.486