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 3cjg_1_A DATA FIRST_RESID 814 DATA SEQUENCE HCERLPYDAS KWEFPRDRLN LGKPLGRXXX GQVIEADAFG IDKTATXRTV DATA SEQUENCE AVKMLKEGAT HSEHRALMSE LKILIHIGHH LNVVNLLGAC TKPGGPLMVI DATA SEQUENCE VEFCKFGNLS TYLRSKRNEF VPYKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXDL YKDFLTLEHL ICYSFQVAKG DATA SEQUENCE MEFLASRKXI HRDLAARNIL LSEKNVVKIC DFGLARDIXX XXXXXXXXXX DATA SEQUENCE XXPLKWMAPE TIFDRVYTIQ SDVWSFGVLL WEIFSLGASP YPGVKIDEEF DATA SEQUENCE CRRLKEGTRM RAPDYTTPEM YQTMLDCWHG EPSQRPTFSE LVEHLGNLLQ DATA SEQUENCE ANA 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 814 H HA 0.000 nan 4.556 nan 0.000 0.296 814 H C 0.000 175.291 175.328 -0.062 0.000 0.993 814 H CA 0.000 56.022 56.048 -0.044 0.000 1.023 814 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 815 C N -0.092 119.247 119.300 0.066 0.000 3.104 815 C HA 0.198 4.656 4.460 -0.003 0.000 0.284 815 C C 2.148 177.115 174.990 -0.038 0.000 1.326 815 C CA 0.465 59.457 59.018 -0.043 0.000 1.725 815 C CB -0.276 27.438 27.740 -0.043 0.000 2.156 815 C HN 0.801 nan 8.230 nan 0.000 0.638 816 E N 2.386 122.580 120.200 -0.011 0.000 2.051 816 E HA -0.166 4.182 4.350 -0.003 0.000 0.189 816 E C 2.514 179.113 176.600 -0.002 0.000 0.979 816 E CA 0.914 57.309 56.400 -0.009 0.000 0.803 816 E CB -0.117 29.589 29.700 0.009 0.000 0.761 816 E HN 0.648 nan 8.360 nan 0.000 0.451 817 R N 1.126 121.625 120.500 -0.002 0.000 2.133 817 R HA -0.149 4.190 4.340 -0.003 0.000 0.247 817 R C 0.989 177.283 176.300 -0.011 0.000 1.151 817 R CA 0.739 56.836 56.100 -0.005 0.000 0.971 817 R CB -1.376 28.913 30.300 -0.019 0.000 0.866 817 R HN 0.173 nan 8.270 nan 0.000 0.447 818 L N 3.078 124.278 121.223 -0.038 0.000 2.554 818 L HA 0.026 4.365 4.340 -0.003 0.000 0.293 818 L C -1.634 175.255 176.870 0.030 0.000 1.252 818 L CA -1.329 53.493 54.840 -0.029 0.000 0.862 818 L CB -0.112 41.913 42.059 -0.057 0.000 1.113 818 L HN 0.207 nan 8.230 nan 0.000 0.510 819 P HA 0.002 nan 4.420 nan 0.000 0.274 819 P C -1.465 175.936 177.300 0.167 0.000 1.231 819 P CA -0.085 63.071 63.100 0.094 0.000 0.790 819 P CB 0.630 32.374 31.700 0.074 0.000 0.951 820 Y N 1.511 121.841 120.300 0.050 0.000 2.376 820 Y HA 0.265 4.812 4.550 -0.004 0.000 0.326 820 Y C -0.462 175.516 175.900 0.129 0.000 0.970 820 Y CA -1.032 57.114 58.100 0.076 0.000 1.248 820 Y CB 0.658 39.149 38.460 0.051 0.000 1.117 820 Y HN 0.219 nan 8.280 nan 0.000 0.476 821 D N 5.039 125.280 120.400 -0.266 0.000 2.402 821 D HA 0.244 4.883 4.640 -0.003 0.000 0.235 821 D C 0.846 176.864 176.300 -0.470 0.000 1.226 821 D CA 0.529 54.394 54.000 -0.224 0.000 0.918 821 D CB 1.237 42.008 40.800 -0.047 0.000 1.043 821 D HN 0.785 nan 8.370 nan 0.000 0.506 822 A N 3.102 125.671 122.820 -0.418 0.000 1.930 822 A HA -0.155 4.163 4.320 -0.003 0.000 0.217 822 A C 2.214 179.733 177.584 -0.108 0.000 1.175 822 A CA 1.499 53.377 52.037 -0.266 0.000 0.627 822 A CB -0.402 18.637 19.000 0.065 0.000 0.815 822 A HN 0.544 nan 8.150 nan 0.000 0.443 823 S N -0.415 115.224 115.700 -0.102 0.000 2.374 823 S HA -0.258 4.210 4.470 -0.003 0.000 0.227 823 S C 2.107 176.615 174.600 -0.154 0.000 1.037 823 S CA 2.208 60.353 58.200 -0.092 0.000 1.024 823 S CB -0.286 62.863 63.200 -0.085 0.000 0.861 823 S HN 0.652 nan 8.310 nan 0.000 0.456 824 K N -1.425 118.823 120.400 -0.254 0.000 2.076 824 K HA -0.024 4.294 4.320 -0.003 0.000 0.204 824 K C 1.471 177.706 176.600 -0.609 0.000 1.051 824 K CA 1.363 57.351 56.287 -0.498 0.000 0.949 824 K CB -0.167 31.940 32.500 -0.656 0.000 0.726 824 K HN 0.551 nan 8.250 nan 0.000 0.443 825 W N 0.644 121.881 121.300 -0.106 0.000 2.901 825 W HA 0.233 4.892 4.660 -0.002 0.000 0.281 825 W C -0.012 176.594 176.519 0.144 0.000 1.167 825 W CA -0.737 56.615 57.345 0.010 0.000 1.506 825 W CB 0.478 29.951 29.460 0.022 0.000 0.985 825 W HN -0.049 nan 8.180 nan 0.000 0.590 826 E N 1.306 121.692 120.200 0.310 0.000 2.344 826 E HA 0.143 4.491 4.350 -0.003 0.000 0.270 826 E C -1.187 175.597 176.600 0.308 0.000 1.021 826 E CA -0.165 56.443 56.400 0.347 0.000 0.887 826 E CB 0.223 30.082 29.700 0.265 0.000 0.997 826 E HN -0.067 nan 8.360 nan 0.000 0.429 827 F N 6.353 126.392 119.950 0.148 0.000 2.520 827 F HA 0.526 5.054 4.527 0.001 0.000 0.322 827 F C -2.243 173.610 175.800 0.087 0.000 1.103 827 F CA -2.737 55.322 58.000 0.099 0.000 0.926 827 F CB 1.549 40.610 39.000 0.102 0.000 1.154 827 F HN 0.377 nan 8.300 nan 0.000 0.453 828 P HA 0.202 nan 4.420 nan 0.000 0.271 828 P C 0.014 177.167 177.300 -0.246 0.000 1.220 828 P CA -0.035 62.867 63.100 -0.329 0.000 0.768 828 P CB 0.993 32.487 31.700 -0.344 0.000 0.848 829 R N 1.950 122.419 120.500 -0.051 0.000 2.148 829 R HA -0.119 4.219 4.340 -0.003 0.000 0.227 829 R C 1.194 177.502 176.300 0.013 0.000 1.103 829 R CA 1.670 57.788 56.100 0.032 0.000 0.983 829 R CB -0.360 29.966 30.300 0.043 0.000 0.874 829 R HN 0.597 nan 8.270 nan 0.000 0.451 830 D N -0.168 120.211 120.400 -0.036 0.000 2.378 830 D HA -0.119 4.520 4.640 -0.003 0.000 0.227 830 D C 0.961 177.252 176.300 -0.015 0.000 1.012 830 D CA 0.639 54.626 54.000 -0.022 0.000 0.905 830 D CB -0.047 40.734 40.800 -0.031 0.000 0.895 830 D HN 0.083 nan 8.370 nan 0.000 0.532 831 R N -0.937 119.542 120.500 -0.034 0.000 2.509 831 R HA 0.319 4.657 4.340 -0.003 0.000 0.300 831 R C -0.589 175.893 176.300 0.304 0.000 0.985 831 R CA -0.526 55.618 56.100 0.073 0.000 1.092 831 R CB 0.553 30.792 30.300 -0.101 0.000 1.237 831 R HN 0.066 nan 8.270 nan 0.000 0.546 832 L N 0.785 122.158 121.223 0.250 0.000 2.313 832 L HA 0.374 4.713 4.340 -0.003 0.000 0.283 832 L C -0.965 175.979 176.870 0.124 0.000 1.013 832 L CA -0.342 54.649 54.840 0.252 0.000 0.816 832 L CB 1.533 43.759 42.059 0.279 0.000 1.236 832 L HN -0.028 nan 8.230 nan 0.000 0.419 833 N N 5.689 124.444 118.700 0.092 0.000 2.479 833 N HA 0.337 5.075 4.740 -0.003 0.000 0.261 833 N C -1.185 174.335 175.510 0.018 0.000 0.979 833 N CA -0.461 52.616 53.050 0.045 0.000 0.930 833 N CB 1.154 39.663 38.487 0.037 0.000 1.172 833 N HN 0.577 nan 8.380 nan 0.000 0.499 834 L N 2.163 123.393 121.223 0.011 0.000 2.380 834 L HA 0.358 4.697 4.340 -0.003 0.000 0.273 834 L C 1.406 178.262 176.870 -0.024 0.000 1.138 834 L CA -0.289 54.547 54.840 -0.007 0.000 0.832 834 L CB 1.061 43.121 42.059 0.002 0.000 1.124 834 L HN 0.531 nan 8.230 nan 0.000 0.454 835 G N 2.591 111.362 108.800 -0.048 0.000 3.247 835 G HA2 0.317 4.275 3.960 -0.003 0.000 0.163 835 G HA3 0.317 4.275 3.960 -0.003 0.000 0.163 835 G C -0.558 174.312 174.900 -0.050 0.000 1.206 835 G CA -0.489 44.576 45.100 -0.058 0.000 0.918 835 G HN 0.315 nan 8.290 nan 0.000 0.625 836 K N 1.785 122.150 120.400 -0.059 0.000 2.270 836 K HA 0.326 4.644 4.320 -0.003 0.000 0.276 836 K C -2.288 174.293 176.600 -0.031 0.000 1.023 836 K CA -2.019 54.246 56.287 -0.036 0.000 0.955 836 K CB 1.159 33.642 32.500 -0.028 0.000 0.975 836 K HN 0.145 nan 8.250 nan 0.000 0.471 837 P HA 0.072 nan 4.420 nan 0.000 0.268 837 P C 0.186 177.495 177.300 0.015 0.000 1.205 837 P CA 0.082 63.182 63.100 0.000 0.000 0.771 837 P CB 0.511 32.214 31.700 0.005 0.000 0.858 838 L N 1.148 122.388 121.223 0.028 0.000 2.769 838 L HA 0.415 4.753 4.340 -0.003 0.000 0.240 838 L C 1.014 177.908 176.870 0.040 0.000 1.163 838 L CA 0.144 55.017 54.840 0.055 0.000 0.962 838 L CB -0.261 41.856 42.059 0.097 0.000 1.258 838 L HN 0.708 nan 8.230 nan 0.000 0.513 839 G N -0.066 108.749 108.800 0.026 0.000 2.406 839 G HA2 0.039 3.997 3.960 -0.003 0.000 0.680 839 G HA3 0.039 3.997 3.960 -0.003 0.000 0.680 839 G C -0.571 174.335 174.900 0.012 0.000 1.338 839 G CA -0.628 44.483 45.100 0.018 0.000 0.941 839 G HN 0.191 nan 8.290 nan 0.000 0.633 845 Q N 0.256 120.056 119.800 -0.000 0.000 2.337 845 Q HA 0.767 5.105 4.340 -0.003 0.000 0.266 845 Q C -1.198 174.806 176.000 0.006 0.000 1.023 845 Q CA -1.067 54.738 55.803 0.004 0.000 0.829 845 Q CB 2.897 31.639 28.738 0.005 0.000 1.306 845 Q HN 0.335 nan 8.270 nan 0.000 0.449 846 V N 4.346 124.267 119.914 0.011 0.000 2.427 846 V HA 0.511 4.629 4.120 -0.003 0.000 0.286 846 V C -0.159 175.944 176.094 0.015 0.000 1.034 846 V CA -0.513 61.798 62.300 0.018 0.000 0.893 846 V CB 1.133 32.974 31.823 0.030 0.000 0.982 846 V HN 0.741 nan 8.190 nan 0.000 0.452 847 I N 2.983 123.556 120.570 0.005 0.000 2.608 847 I HA 0.434 4.602 4.170 -0.003 0.000 0.295 847 I C 0.030 176.114 176.117 -0.054 0.000 1.049 847 I CA -0.660 60.630 61.300 -0.017 0.000 1.063 847 I CB 2.459 40.449 38.000 -0.017 0.000 1.248 847 I HN 0.623 nan 8.210 nan 0.000 0.424 848 E N 3.687 123.819 120.200 -0.112 0.000 2.373 848 E HA 0.563 4.911 4.350 -0.003 0.000 0.267 848 E C -0.919 175.561 176.600 -0.200 0.000 1.032 848 E CA -0.183 56.054 56.400 -0.271 0.000 0.889 848 E CB 1.145 30.614 29.700 -0.385 0.000 0.984 848 E HN 0.723 nan 8.360 nan 0.000 0.425 849 A N 4.028 126.716 122.820 -0.220 0.000 2.593 849 A HA 0.433 4.751 4.320 -0.003 0.000 0.290 849 A C -1.635 175.880 177.584 -0.113 0.000 1.126 849 A CA -0.893 51.072 52.037 -0.120 0.000 0.695 849 A CB 1.628 20.596 19.000 -0.053 0.000 1.290 849 A HN 0.627 nan 8.150 nan 0.000 0.414 850 D N 0.890 121.264 120.400 -0.042 0.000 2.308 850 D HA 0.605 5.243 4.640 -0.003 0.000 0.242 850 D C -0.431 175.912 176.300 0.072 0.000 1.059 850 D CA 0.324 54.325 54.000 0.001 0.000 0.830 850 D CB 1.828 42.639 40.800 0.017 0.000 1.161 850 D HN 0.791 nan 8.370 nan 0.000 0.494 851 A N 2.448 125.314 122.820 0.075 0.000 2.318 851 A HA 0.531 4.849 4.320 -0.003 0.000 0.317 851 A C -1.123 176.609 177.584 0.245 0.000 1.159 851 A CA -0.756 51.374 52.037 0.156 0.000 0.799 851 A CB 0.661 19.570 19.000 -0.151 0.000 1.194 851 A HN 0.445 nan 8.150 nan 0.000 0.479 852 F N 2.912 123.024 119.950 0.270 0.000 2.405 852 F HA 0.526 5.049 4.527 -0.006 0.000 0.355 852 F C 1.110 177.083 175.800 0.288 0.000 1.121 852 F CA 0.563 58.679 58.000 0.193 0.000 1.112 852 F CB 1.164 40.235 39.000 0.119 0.000 1.126 852 F HN 1.241 nan 8.300 nan 0.000 0.481 853 G N 5.664 114.129 108.800 -0.558 0.000 2.160 853 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.244 853 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.244 853 G C 0.853 175.737 174.900 -0.026 0.000 1.022 853 G CA 0.433 45.253 45.100 -0.467 0.000 0.741 853 G HN 0.840 nan 8.290 nan 0.000 0.508 854 I N 0.506 121.054 120.570 -0.037 0.000 2.546 854 I HA 0.015 4.183 4.170 -0.003 0.000 0.255 854 I C 1.945 178.002 176.117 -0.100 0.000 1.163 854 I CA 1.721 62.936 61.300 -0.142 0.000 1.457 854 I CB 0.134 37.819 38.000 -0.525 0.000 1.092 854 I HN 0.290 nan 8.210 nan 0.000 0.434 855 D N -0.476 119.863 120.400 -0.101 0.000 2.358 855 D HA -0.028 4.610 4.640 -0.003 0.000 0.224 855 D C 0.749 176.995 176.300 -0.090 0.000 1.123 855 D CA 0.009 53.955 54.000 -0.090 0.000 0.833 855 D CB 0.132 40.883 40.800 -0.082 0.000 0.946 855 D HN 0.009 nan 8.370 nan 0.000 0.505 856 K N -0.776 119.571 120.400 -0.088 0.000 3.547 856 K HA -0.145 4.173 4.320 -0.003 0.000 0.309 856 K C 0.356 176.889 176.600 -0.111 0.000 1.324 856 K CA 1.434 57.667 56.287 -0.090 0.000 0.988 856 K CB -2.989 29.465 32.500 -0.076 0.000 1.261 856 K HN 0.636 nan 8.250 nan 0.000 0.444 857 T N -2.723 111.753 114.554 -0.130 0.000 2.902 857 T HA 0.674 5.022 4.350 -0.003 0.000 0.280 857 T C 0.939 175.514 174.700 -0.208 0.000 0.992 857 T CA -0.209 61.818 62.100 -0.122 0.000 1.015 857 T CB 1.952 70.769 68.868 -0.085 0.000 1.044 857 T HN 0.206 nan 8.240 nan 0.000 0.520 858 A N 1.882 124.620 122.820 -0.136 0.000 2.478 858 A HA 0.431 4.749 4.320 -0.003 0.000 0.239 858 A C 1.082 178.652 177.584 -0.022 0.000 1.480 858 A CA -0.122 51.846 52.037 -0.116 0.000 1.308 858 A CB -1.768 17.283 19.000 0.085 0.000 0.899 858 A HN 1.076 nan 8.150 nan 0.000 0.600 862 T N 2.553 117.099 114.554 -0.013 0.000 2.870 862 T HA 0.367 4.715 4.350 -0.003 0.000 0.300 862 T C 0.294 174.965 174.700 -0.049 0.000 0.989 862 T CA -0.359 61.690 62.100 -0.085 0.000 1.139 862 T CB 0.658 69.452 68.868 -0.123 0.000 0.920 862 T HN 0.367 nan 8.240 nan 0.000 0.537 863 V N -0.086 119.757 119.914 -0.119 0.000 3.158 863 V HA 1.026 5.144 4.120 -0.003 0.000 0.311 863 V C -0.605 175.445 176.094 -0.073 0.000 1.181 863 V CA -1.628 60.652 62.300 -0.033 0.000 1.054 863 V CB 1.699 33.484 31.823 -0.063 0.000 1.085 863 V HN 0.972 nan 8.190 nan 0.000 0.446 864 A N 0.856 123.708 122.820 0.053 0.000 2.330 864 A HA 0.898 5.216 4.320 -0.003 0.000 0.327 864 A C -0.809 176.792 177.584 0.028 0.000 1.155 864 A CA -0.683 51.392 52.037 0.063 0.000 0.803 864 A CB 1.601 20.720 19.000 0.198 0.000 1.208 864 A HN 1.483 nan 8.150 nan 0.000 0.477 865 V N 2.313 122.234 119.914 0.012 0.000 2.525 865 V HA 0.374 4.492 4.120 -0.003 0.000 0.299 865 V C -0.186 175.916 176.094 0.013 0.000 1.034 865 V CA -0.719 61.587 62.300 0.010 0.000 0.863 865 V CB 1.560 33.387 31.823 0.007 0.000 0.999 865 V HN 0.950 nan 8.190 nan 0.000 0.423 866 K N 6.736 127.142 120.400 0.011 0.000 2.248 866 K HA 0.746 5.064 4.320 -0.003 0.000 0.281 866 K C -0.284 176.314 176.600 -0.003 0.000 1.054 866 K CA -0.265 56.025 56.287 0.003 0.000 0.903 866 K CB 0.747 33.246 32.500 -0.002 0.000 1.077 866 K HN 0.808 nan 8.250 nan 0.000 0.474 867 M N 2.723 122.323 119.600 0.000 0.000 2.719 867 M HA 0.459 4.937 4.480 -0.003 0.000 0.291 867 M C -1.155 175.146 176.300 0.002 0.000 1.264 867 M CA -1.198 54.103 55.300 0.003 0.000 0.811 867 M CB 1.077 33.685 32.600 0.014 0.000 1.756 867 M HN 0.295 nan 8.290 nan 0.000 0.464 868 L N 1.235 122.464 121.223 0.010 0.000 2.454 868 L HA 0.479 4.817 4.340 -0.003 0.000 0.256 868 L C 0.227 177.105 176.870 0.014 0.000 1.136 868 L CA -0.704 54.144 54.840 0.013 0.000 0.804 868 L CB 0.615 42.692 42.059 0.030 0.000 1.181 868 L HN 0.659 nan 8.230 nan 0.000 0.469 869 K N 0.361 120.768 120.400 0.013 0.000 2.155 869 K HA 0.138 4.456 4.320 -0.003 0.000 0.237 869 K C -0.658 175.951 176.600 0.015 0.000 1.040 869 K CA -0.215 56.079 56.287 0.011 0.000 0.912 869 K CB 0.512 33.017 32.500 0.008 0.000 1.137 869 K HN 0.290 nan 8.250 nan 0.000 0.498 870 E N -0.036 120.172 120.200 0.012 0.000 1.814 870 E HA 0.306 4.654 4.350 -0.003 0.000 0.264 870 E C 0.197 176.804 176.600 0.012 0.000 1.179 870 E CA 0.227 56.634 56.400 0.012 0.000 0.972 870 E CB 0.481 30.187 29.700 0.009 0.000 1.077 870 E HN 0.733 nan 8.360 nan 0.000 0.417 871 G N 0.873 109.682 108.800 0.015 0.000 4.234 871 G HA2 0.269 4.227 3.960 -0.003 0.000 0.206 871 G HA3 0.269 4.227 3.960 -0.003 0.000 0.206 871 G C 0.437 175.349 174.900 0.020 0.000 1.204 871 G CA 0.245 45.354 45.100 0.015 0.000 0.998 871 G HN 0.792 nan 8.290 nan 0.000 0.417 872 A N 0.384 123.221 122.820 0.028 0.000 2.846 872 A HA 0.019 4.338 4.320 -0.003 0.000 0.287 872 A C 0.936 178.546 177.584 0.044 0.000 1.469 872 A CA 2.025 54.085 52.037 0.038 0.000 0.757 872 A CB -2.646 16.368 19.000 0.024 0.000 1.033 872 A HN 2.205 nan 8.150 nan 0.000 0.516 873 T N -3.643 110.940 114.554 0.049 0.000 2.802 873 T HA 0.389 4.737 4.350 -0.003 0.000 0.305 873 T C 0.944 175.708 174.700 0.106 0.000 1.053 873 T CA 0.878 63.017 62.100 0.065 0.000 1.058 873 T CB 0.722 69.620 68.868 0.050 0.000 0.988 873 T HN 0.911 nan 8.240 nan 0.000 0.539 874 H N 1.163 120.245 119.070 0.020 0.000 2.357 874 H HA -0.049 4.505 4.556 -0.003 0.000 0.301 874 H C 2.347 177.712 175.328 0.061 0.000 1.082 874 H CA 2.486 58.554 56.048 0.033 0.000 1.342 874 H CB -0.566 29.203 29.762 0.012 0.000 1.389 874 H HN 0.736 nan 8.280 nan 0.000 0.511 875 S N -0.117 115.558 115.700 -0.042 0.000 2.382 875 S HA -0.168 4.300 4.470 -0.003 0.000 0.228 875 S C 1.986 176.533 174.600 -0.089 0.000 1.027 875 S CA 1.287 59.422 58.200 -0.108 0.000 0.991 875 S CB -0.235 62.949 63.200 -0.026 0.000 0.823 875 S HN 0.609 nan 8.310 nan 0.000 0.469 876 E N 0.545 120.727 120.200 -0.030 0.000 2.051 876 E HA -0.187 4.162 4.350 -0.003 0.000 0.192 876 E C 2.216 178.800 176.600 -0.027 0.000 0.991 876 E CA 1.286 57.674 56.400 -0.020 0.000 0.799 876 E CB -0.344 29.361 29.700 0.009 0.000 0.748 876 E HN 0.665 nan 8.360 nan 0.000 0.449 877 H N 1.130 120.146 119.070 -0.089 0.000 2.353 877 H HA -0.021 4.533 4.556 -0.004 0.000 0.300 877 H C 2.141 177.385 175.328 -0.141 0.000 1.090 877 H CA 1.359 57.353 56.048 -0.089 0.000 1.327 877 H CB 0.203 29.939 29.762 -0.044 0.000 1.383 877 H HN 0.015 nan 8.280 nan 0.000 0.508 878 R N 0.079 120.485 120.500 -0.157 0.000 2.083 878 R HA -0.130 4.208 4.340 -0.003 0.000 0.237 878 R C 2.569 178.761 176.300 -0.180 0.000 1.137 878 R CA 1.270 57.239 56.100 -0.219 0.000 0.951 878 R CB -0.314 29.795 30.300 -0.318 0.000 0.851 878 R HN 0.346 nan 8.270 nan 0.000 0.434 879 A N 1.002 123.733 122.820 -0.149 0.000 1.877 879 A HA -0.184 4.134 4.320 -0.003 0.000 0.216 879 A C 2.040 179.546 177.584 -0.131 0.000 1.186 879 A CA 1.190 53.157 52.037 -0.116 0.000 0.620 879 A CB -0.584 18.364 19.000 -0.086 0.000 0.822 879 A HN 0.267 nan 8.150 nan 0.000 0.443 880 L N -1.432 119.695 121.223 -0.160 0.000 2.083 880 L HA -0.094 4.244 4.340 -0.003 0.000 0.209 880 L C 2.371 179.113 176.870 -0.212 0.000 1.083 880 L CA 2.481 57.221 54.840 -0.168 0.000 0.752 880 L CB -0.615 41.342 42.059 -0.170 0.000 0.899 880 L HN 0.405 nan 8.230 nan 0.000 0.433 881 M N -1.004 118.419 119.600 -0.294 0.000 2.149 881 M HA -0.170 4.308 4.480 -0.003 0.000 0.261 881 M C 2.286 178.477 176.300 -0.181 0.000 1.064 881 M CA 1.801 56.933 55.300 -0.281 0.000 1.102 881 M CB -0.512 31.903 32.600 -0.307 0.000 1.369 881 M HN 0.295 nan 8.290 nan 0.000 0.408 882 S N -0.218 115.396 115.700 -0.144 0.000 2.355 882 S HA -0.166 4.303 4.470 -0.003 0.000 0.222 882 S C 1.772 176.317 174.600 -0.092 0.000 1.031 882 S CA 1.450 59.590 58.200 -0.100 0.000 0.993 882 S CB -0.471 62.681 63.200 -0.080 0.000 0.859 882 S HN 0.610 nan 8.310 nan 0.000 0.453 883 E N 1.647 121.793 120.200 -0.091 0.000 2.118 883 E HA -0.170 4.179 4.350 -0.003 0.000 0.195 883 E C 1.892 178.433 176.600 -0.098 0.000 0.992 883 E CA 0.927 57.286 56.400 -0.069 0.000 0.804 883 E CB -0.498 29.172 29.700 -0.050 0.000 0.741 883 E HN 0.370 nan 8.360 nan 0.000 0.458 884 L N 0.795 121.940 121.223 -0.132 0.000 1.994 884 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 884 L C 1.963 178.727 176.870 -0.176 0.000 1.071 884 L CA 2.070 56.809 54.840 -0.168 0.000 0.745 884 L CB -0.497 41.445 42.059 -0.194 0.000 0.892 884 L HN 0.023 nan 8.230 nan 0.000 0.431 885 K N -0.453 119.871 120.400 -0.126 0.000 2.097 885 K HA -0.110 4.208 4.320 -0.003 0.000 0.206 885 K C 2.135 178.692 176.600 -0.071 0.000 1.049 885 K CA 1.740 57.978 56.287 -0.082 0.000 0.933 885 K CB -0.287 32.183 32.500 -0.051 0.000 0.717 885 K HN 0.375 nan 8.250 nan 0.000 0.442 886 I N 1.142 121.666 120.570 -0.076 0.000 2.179 886 I HA -0.309 3.859 4.170 -0.003 0.000 0.242 886 I C 2.156 178.224 176.117 -0.083 0.000 1.088 886 I CA 1.290 62.561 61.300 -0.049 0.000 1.357 886 I CB -0.220 37.755 38.000 -0.042 0.000 1.051 886 I HN 0.132 nan 8.210 nan 0.000 0.409 887 L N 0.235 121.357 121.223 -0.168 0.000 2.046 887 L HA -0.234 4.104 4.340 -0.003 0.000 0.208 887 L C 2.495 179.219 176.870 -0.243 0.000 1.077 887 L CA 1.471 56.158 54.840 -0.256 0.000 0.747 887 L CB -0.458 41.438 42.059 -0.271 0.000 0.896 887 L HN 0.211 nan 8.230 nan 0.000 0.432 888 I N -1.080 119.317 120.570 -0.289 0.000 2.163 888 I HA -0.366 3.802 4.170 -0.003 0.000 0.243 888 I C 2.711 178.801 176.117 -0.044 0.000 1.085 888 I CA 1.424 62.553 61.300 -0.286 0.000 1.347 888 I CB -0.578 37.223 38.000 -0.332 0.000 1.044 888 I HN 0.380 nan 8.210 nan 0.000 0.408 889 H N 1.416 120.426 119.070 -0.100 0.000 2.321 889 H HA -0.162 4.392 4.556 -0.003 0.000 0.300 889 H C 2.415 177.712 175.328 -0.052 0.000 1.087 889 H CA 1.940 57.953 56.048 -0.058 0.000 1.319 889 H CB 0.024 29.742 29.762 -0.074 0.000 1.379 889 H HN 0.262 nan 8.280 nan 0.000 0.501 890 I N 0.422 120.911 120.570 -0.135 0.000 2.118 890 I HA -0.199 3.969 4.170 -0.003 0.000 0.241 890 I C 1.509 177.591 176.117 -0.059 0.000 1.070 890 I CA 1.379 62.570 61.300 -0.181 0.000 1.327 890 I CB -0.472 37.424 38.000 -0.173 0.000 1.034 890 I HN 0.597 nan 8.210 nan 0.000 0.405 891 G N -0.723 108.104 108.800 0.045 0.000 2.710 891 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.668 891 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.668 891 G C -0.550 174.512 174.900 0.269 0.000 1.320 891 G CA -0.143 45.077 45.100 0.200 0.000 0.860 891 G HN 0.630 nan 8.290 nan 0.000 0.538 892 H N 0.471 119.620 119.070 0.132 0.000 2.511 892 H HA 0.754 5.309 4.556 -0.003 0.000 0.346 892 H C 0.048 175.218 175.328 -0.263 0.000 1.128 892 H CA 0.163 56.204 56.048 -0.012 0.000 1.342 892 H CB 1.005 30.763 29.762 -0.007 0.000 1.470 892 H HN 0.843 nan 8.280 nan 0.000 0.546 893 H N 4.561 122.880 119.070 -1.253 0.000 3.046 893 H HA 0.025 4.579 4.556 -0.003 0.000 0.363 893 H C 0.001 174.735 175.328 -0.989 0.000 1.203 893 H CA -0.703 54.608 56.048 -1.228 0.000 1.169 893 H CB 1.587 30.398 29.762 -1.586 0.000 1.851 893 H HN 0.702 nan 8.280 nan 0.000 0.546 894 L N 3.828 124.499 121.223 -0.920 0.000 2.129 894 L HA -0.136 4.202 4.340 -0.003 0.000 0.212 894 L C 0.360 177.139 176.870 -0.152 0.000 1.087 894 L CA 2.128 56.727 54.840 -0.402 0.000 0.757 894 L CB -0.453 41.416 42.059 -0.317 0.000 0.896 894 L HN 0.598 nan 8.230 nan 0.000 0.434 895 N N -1.403 117.344 118.700 0.078 0.000 2.320 895 N HA 0.213 4.951 4.740 -0.003 0.000 0.237 895 N C -0.795 174.763 175.510 0.080 0.000 1.129 895 N CA 0.220 53.328 53.050 0.098 0.000 0.854 895 N CB 0.747 39.299 38.487 0.108 0.000 1.083 895 N HN 0.277 nan 8.380 nan 0.000 0.504 896 V N -3.293 116.653 119.914 0.053 0.000 2.914 896 V HA 0.543 4.661 4.120 -0.003 0.000 0.314 896 V C 0.195 176.345 176.094 0.093 0.000 1.084 896 V CA -1.068 61.322 62.300 0.150 0.000 0.963 896 V CB 1.640 33.589 31.823 0.210 0.000 1.025 896 V HN -0.261 nan 8.190 nan 0.000 0.432 897 V N 4.280 124.315 119.914 0.202 0.000 2.425 897 V HA 0.178 4.296 4.120 -0.003 0.000 0.276 897 V C 0.492 176.632 176.094 0.076 0.000 1.017 897 V CA 0.112 62.493 62.300 0.136 0.000 1.062 897 V CB -0.703 31.228 31.823 0.181 0.000 0.997 897 V HN 0.920 nan 8.190 nan 0.000 0.476 898 N N 3.662 122.385 118.700 0.039 0.000 2.498 898 N HA 0.341 5.079 4.740 -0.003 0.000 0.287 898 N C -0.384 175.161 175.510 0.058 0.000 1.097 898 N CA -0.706 52.368 53.050 0.039 0.000 0.973 898 N CB 2.128 40.683 38.487 0.114 0.000 1.153 898 N HN 0.490 nan 8.380 nan 0.000 0.472 899 L N 2.159 123.398 121.223 0.027 0.000 2.455 899 L HA 0.083 4.422 4.340 -0.003 0.000 0.272 899 L C 0.783 177.775 176.870 0.204 0.000 1.174 899 L CA 0.542 55.390 54.840 0.013 0.000 0.869 899 L CB 0.212 42.131 42.059 -0.233 0.000 1.130 899 L HN 0.562 nan 8.230 nan 0.000 0.474 900 L N 4.323 125.651 121.223 0.176 0.000 2.537 900 L HA 0.525 4.863 4.340 -0.003 0.000 0.224 900 L C 0.918 177.958 176.870 0.283 0.000 1.065 900 L CA 0.373 55.331 54.840 0.197 0.000 0.860 900 L CB 0.003 42.073 42.059 0.018 0.000 1.086 900 L HN 0.843 nan 8.230 nan 0.000 0.482 901 G N -0.474 108.500 108.800 0.289 0.000 2.315 901 G HA2 0.595 4.553 3.960 -0.003 0.000 0.294 901 G HA3 0.595 4.553 3.960 -0.003 0.000 0.294 901 G C -2.205 172.850 174.900 0.259 0.000 1.300 901 G CA 0.052 45.375 45.100 0.372 0.000 0.843 901 G HN 0.107 nan 8.290 nan 0.000 0.527 902 A N -1.714 121.305 122.820 0.330 0.000 2.612 902 A HA 0.685 5.003 4.320 -0.003 0.000 0.293 902 A C -1.009 176.731 177.584 0.260 0.000 1.075 902 A CA -0.178 51.996 52.037 0.229 0.000 0.680 902 A CB 1.086 20.177 19.000 0.151 0.000 1.279 902 A HN 1.815 nan 8.150 nan 0.000 0.411 903 C N 1.832 121.230 119.300 0.163 0.000 2.291 903 C HA 0.655 5.113 4.460 -0.003 0.000 0.322 903 C C 1.447 176.476 174.990 0.065 0.000 1.205 903 C CA 0.284 59.387 59.018 0.142 0.000 1.495 903 C CB -0.251 27.571 27.740 0.137 0.000 2.127 903 C HN 1.017 nan 8.230 nan 0.000 0.452 904 T N -1.397 113.192 114.554 0.057 0.000 2.969 904 T HA 0.115 4.464 4.350 -0.003 0.000 0.258 904 T C 0.494 175.225 174.700 0.051 0.000 0.962 904 T CA -0.157 61.937 62.100 -0.009 0.000 0.903 904 T CB 0.063 68.807 68.868 -0.207 0.000 1.177 904 T HN 0.737 nan 8.240 nan 0.000 0.511 905 K N 1.722 122.170 120.400 0.080 0.000 2.168 905 K HA 0.333 4.651 4.320 -0.003 0.000 0.258 905 K C -2.000 174.633 176.600 0.056 0.000 1.010 905 K CA -1.313 55.020 56.287 0.076 0.000 0.929 905 K CB 0.255 32.804 32.500 0.082 0.000 0.998 905 K HN -0.188 nan 8.250 nan 0.000 0.479 906 P HA -0.154 nan 4.420 nan 0.000 0.222 906 P C 1.288 178.602 177.300 0.024 0.000 1.142 906 P CA 1.480 64.597 63.100 0.028 0.000 0.788 906 P CB -0.137 31.575 31.700 0.020 0.000 0.767 907 G N -0.648 108.169 108.800 0.028 0.000 2.624 907 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.221 907 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.221 907 G C 0.894 175.807 174.900 0.022 0.000 1.169 907 G CA 1.308 46.422 45.100 0.022 0.000 0.771 907 G HN 0.570 nan 8.290 nan 0.000 0.598 908 G N -0.829 107.989 108.800 0.030 0.000 2.793 908 G HA2 0.583 4.541 3.960 -0.003 0.000 0.248 908 G HA3 0.583 4.541 3.960 -0.003 0.000 0.248 908 G C -2.968 171.957 174.900 0.041 0.000 1.198 908 G CA -0.131 44.988 45.100 0.031 0.000 0.865 908 G HN 0.212 nan 8.290 nan 0.000 0.534 909 P HA 0.404 nan 4.420 nan 0.000 0.277 909 P C -0.620 176.716 177.300 0.060 0.000 1.240 909 P CA -0.522 62.609 63.100 0.052 0.000 0.798 909 P CB 1.397 33.122 31.700 0.042 0.000 0.979 910 L N 3.061 124.328 121.223 0.074 0.000 2.477 910 L HA 0.241 4.579 4.340 -0.003 0.000 0.272 910 L C -0.268 176.608 176.870 0.010 0.000 1.157 910 L CA 0.943 55.806 54.840 0.039 0.000 0.889 910 L CB -0.787 41.284 42.059 0.019 0.000 1.158 910 L HN 0.328 nan 8.230 nan 0.000 0.473 911 M N 5.215 124.820 119.600 0.008 0.000 2.324 911 M HA 0.425 4.904 4.480 -0.003 0.000 0.288 911 M C -1.325 174.981 176.300 0.010 0.000 1.097 911 M CA -0.678 54.632 55.300 0.017 0.000 0.928 911 M CB 2.335 34.966 32.600 0.052 0.000 1.648 911 M HN 0.213 nan 8.290 nan 0.000 0.460 912 V N 4.687 124.598 119.914 -0.005 0.000 2.384 912 V HA 0.527 4.645 4.120 -0.003 0.000 0.287 912 V C -0.403 175.694 176.094 0.005 0.000 1.020 912 V CA -0.505 61.788 62.300 -0.012 0.000 0.850 912 V CB 1.638 33.434 31.823 -0.045 0.000 0.987 912 V HN 0.690 nan 8.190 nan 0.000 0.436 913 I N 6.428 127.007 120.570 0.014 0.000 2.330 913 I HA 0.614 4.782 4.170 -0.003 0.000 0.289 913 I C -0.064 176.057 176.117 0.007 0.000 1.001 913 I CA -0.675 60.624 61.300 -0.001 0.000 1.193 913 I CB 1.588 39.561 38.000 -0.046 0.000 1.345 913 I HN 0.517 nan 8.210 nan 0.000 0.461 914 V N 1.576 121.502 119.914 0.021 0.000 3.113 914 V HA 0.541 4.659 4.120 -0.003 0.000 0.316 914 V C -0.150 175.981 176.094 0.060 0.000 1.125 914 V CA -1.031 61.294 62.300 0.042 0.000 1.026 914 V CB 1.683 33.539 31.823 0.055 0.000 1.080 914 V HN 0.680 nan 8.190 nan 0.000 0.444 915 E N 1.249 121.491 120.200 0.070 0.000 2.465 915 E HA 0.176 4.524 4.350 -0.003 0.000 0.260 915 E C -1.146 175.528 176.600 0.124 0.000 0.980 915 E CA 0.095 56.544 56.400 0.081 0.000 0.927 915 E CB 0.585 30.322 29.700 0.061 0.000 0.934 915 E HN 0.570 nan 8.360 nan 0.000 0.459 916 F N 3.817 123.752 119.950 -0.026 0.000 2.420 916 F HA 0.219 4.744 4.527 -0.003 0.000 0.352 916 F C -0.600 175.170 175.800 -0.051 0.000 1.108 916 F CA -1.357 56.619 58.000 -0.040 0.000 1.162 916 F CB 0.507 39.476 39.000 -0.052 0.000 1.118 916 F HN 0.353 nan 8.300 nan 0.000 0.510 917 C N 7.903 126.814 119.300 -0.648 0.000 2.223 917 C HA 0.267 4.725 4.460 -0.003 0.000 0.324 917 C C 1.334 175.654 174.990 -1.118 0.000 1.196 917 C CA -0.887 57.753 59.018 -0.630 0.000 1.628 917 C CB 0.032 27.590 27.740 -0.304 0.000 2.229 917 C HN 0.987 nan 8.230 nan 0.000 0.486 918 K N 1.170 120.916 120.400 -1.090 0.000 2.365 918 K HA -0.004 4.314 4.320 -0.003 0.000 0.199 918 K C 0.508 176.617 176.600 -0.818 0.000 1.045 918 K CA 1.636 57.256 56.287 -1.111 0.000 0.962 918 K CB -0.126 31.907 32.500 -0.778 0.000 0.759 918 K HN 0.538 nan 8.250 nan 0.000 0.469 919 F N 1.533 121.283 119.950 -0.333 0.000 2.765 919 F HA 0.309 4.834 4.527 -0.002 0.000 0.302 919 F C 1.425 177.111 175.800 -0.191 0.000 1.111 919 F CA 0.300 58.149 58.000 -0.252 0.000 1.359 919 F CB 0.193 38.952 39.000 -0.401 0.000 1.097 919 F HN 0.336 nan 8.300 nan 0.000 0.577 920 G N 1.306 110.042 108.800 -0.107 0.000 2.598 920 G HA2 -0.348 3.611 3.960 -0.003 0.000 0.244 920 G HA3 -0.348 3.611 3.960 -0.003 0.000 0.244 920 G C -0.172 174.703 174.900 -0.042 0.000 1.302 920 G CA -0.271 44.794 45.100 -0.059 0.000 0.903 920 G HN 0.659 nan 8.290 nan 0.000 0.575 921 N N -0.332 118.361 118.700 -0.013 0.000 2.525 921 N HA 0.419 5.157 4.740 -0.003 0.000 0.271 921 N C 1.270 176.780 175.510 0.001 0.000 1.194 921 N CA 0.123 53.161 53.050 -0.020 0.000 0.964 921 N CB 1.154 39.634 38.487 -0.012 0.000 1.126 921 N HN 0.889 nan 8.380 nan 0.000 0.452 922 L N 1.789 122.993 121.223 -0.032 0.000 2.093 922 L HA -0.038 4.300 4.340 -0.003 0.000 0.208 922 L C 2.275 179.163 176.870 0.031 0.000 1.085 922 L CA 1.507 56.328 54.840 -0.031 0.000 0.755 922 L CB -1.115 40.878 42.059 -0.109 0.000 0.904 922 L HN 0.876 nan 8.230 nan 0.000 0.435 923 S N -1.503 114.216 115.700 0.032 0.000 2.359 923 S HA -0.230 4.238 4.470 -0.003 0.000 0.224 923 S C 1.928 176.551 174.600 0.039 0.000 1.035 923 S CA 2.123 60.353 58.200 0.050 0.000 1.018 923 S CB -0.400 62.847 63.200 0.078 0.000 0.876 923 S HN 0.648 nan 8.310 nan 0.000 0.448 924 T N 0.345 114.929 114.554 0.049 0.000 2.777 924 T HA -0.067 4.282 4.350 -0.003 0.000 0.266 924 T C 1.478 176.208 174.700 0.050 0.000 1.040 924 T CA 1.470 63.598 62.100 0.047 0.000 1.141 924 T CB -0.555 68.347 68.868 0.056 0.000 0.868 924 T HN 0.592 nan 8.240 nan 0.000 0.444 925 Y N 1.988 122.262 120.300 -0.043 0.000 2.128 925 Y HA -0.103 4.446 4.550 -0.003 0.000 0.284 925 Y C 2.009 177.858 175.900 -0.085 0.000 1.154 925 Y CA 1.117 59.179 58.100 -0.063 0.000 1.149 925 Y CB -0.624 37.779 38.460 -0.096 0.000 0.976 925 Y HN 0.114 nan 8.280 nan 0.000 0.505 926 L N -0.184 120.957 121.223 -0.137 0.000 2.079 926 L HA -0.261 4.077 4.340 -0.003 0.000 0.210 926 L C 2.647 179.358 176.870 -0.266 0.000 1.081 926 L CA 1.584 56.277 54.840 -0.245 0.000 0.752 926 L CB -0.577 41.403 42.059 -0.132 0.000 0.896 926 L HN 0.211 nan 8.230 nan 0.000 0.433 927 R N 0.015 120.418 120.500 -0.161 0.000 2.081 927 R HA -0.138 4.200 4.340 -0.003 0.000 0.235 927 R C 2.419 178.627 176.300 -0.154 0.000 1.131 927 R CA 1.722 57.747 56.100 -0.125 0.000 0.960 927 R CB -0.484 29.785 30.300 -0.052 0.000 0.856 927 R HN 0.458 nan 8.270 nan 0.000 0.436 928 S N 0.393 115.983 115.700 -0.184 0.000 2.603 928 S HA 0.016 4.485 4.470 -0.003 0.000 0.229 928 S C 1.148 175.603 174.600 -0.242 0.000 0.972 928 S CA 0.702 58.797 58.200 -0.175 0.000 0.935 928 S CB 0.222 63.341 63.200 -0.135 0.000 0.769 928 S HN 0.075 nan 8.310 nan 0.000 0.536 929 K N 0.618 120.822 120.400 -0.326 0.000 2.506 929 K HA 0.335 4.653 4.320 -0.003 0.000 0.204 929 K C 1.094 177.551 176.600 -0.237 0.000 1.045 929 K CA -0.192 55.903 56.287 -0.320 0.000 1.074 929 K CB 0.201 32.408 32.500 -0.488 0.000 0.842 929 K HN 0.357 nan 8.250 nan 0.000 0.514 930 R N 0.711 121.085 120.500 -0.210 0.000 2.115 930 R HA 0.010 4.348 4.340 -0.003 0.000 0.230 930 R C 0.787 177.034 176.300 -0.087 0.000 1.111 930 R CA 0.969 56.954 56.100 -0.191 0.000 0.976 930 R CB 0.123 30.347 30.300 -0.126 0.000 0.870 930 R HN 0.112 nan 8.270 nan 0.000 0.445 931 N N 0.623 119.280 118.700 -0.070 0.000 2.336 931 N HA -0.015 4.724 4.740 -0.003 0.000 0.189 931 N C -0.297 175.173 175.510 -0.066 0.000 1.113 931 N CA 0.517 53.540 53.050 -0.044 0.000 0.858 931 N CB 0.671 39.136 38.487 -0.037 0.000 0.970 931 N HN 0.302 nan 8.380 nan 0.000 0.471 932 E N -0.028 120.121 120.200 -0.085 0.000 3.167 932 E HA 0.148 4.496 4.350 -0.003 0.000 0.210 932 E C -1.065 175.481 176.600 -0.090 0.000 1.004 932 E CA -0.319 56.017 56.400 -0.107 0.000 1.256 932 E CB 0.395 30.027 29.700 -0.114 0.000 1.193 932 E HN 0.111 nan 8.360 nan 0.000 0.448 933 F N 0.795 120.601 119.950 -0.241 0.000 2.551 933 F HA 0.590 5.115 4.527 -0.003 0.000 0.316 933 F C -1.398 174.277 175.800 -0.207 0.000 1.089 933 F CA -1.095 56.758 58.000 -0.246 0.000 0.915 933 F CB 1.658 40.453 39.000 -0.341 0.000 1.186 933 F HN -0.158 nan 8.300 nan 0.000 0.456 934 V N 7.383 126.585 119.914 -1.186 0.000 2.777 934 V HA 0.587 4.706 4.120 -0.003 0.000 0.306 934 V C -2.546 172.907 176.094 -1.069 0.000 1.112 934 V CA -2.171 59.606 62.300 -0.873 0.000 0.917 934 V CB 2.598 34.089 31.823 -0.554 0.000 1.018 934 V HN 0.695 nan 8.190 nan 0.000 0.426 935 P HA 0.267 nan 4.420 nan 0.000 0.274 935 P C -0.109 177.173 177.300 -0.030 0.000 1.237 935 P CA 0.408 63.376 63.100 -0.219 0.000 0.793 935 P CB 0.189 31.989 31.700 0.167 0.000 0.977 936 Y N -2.059 118.200 120.300 -0.067 0.000 4.604 936 Y HA -0.311 4.237 4.550 -0.003 0.000 0.217 936 Y C 0.618 176.503 175.900 -0.025 0.000 1.048 936 Y CA 1.235 59.317 58.100 -0.029 0.000 1.873 936 Y CB -1.288 37.169 38.460 -0.004 0.000 1.614 936 Y HN 0.421 nan 8.280 nan 0.000 0.610 993 L N 1.234 122.234 121.223 -0.371 0.000 3.755 993 L HA -0.270 4.069 4.340 -0.003 0.000 0.587 993 L C 0.440 177.179 176.870 -0.219 0.000 1.235 993 L CA 0.787 55.496 54.840 -0.218 0.000 0.876 993 L CB -2.049 39.938 42.059 -0.121 0.000 1.431 993 L HN 0.459 nan 8.230 nan 0.000 0.840 994 Y N 0.969 121.256 120.300 -0.022 0.000 2.060 994 Y HA 0.068 4.616 4.550 -0.003 0.000 0.276 994 Y C 2.065 177.953 175.900 -0.020 0.000 1.127 994 Y CA 2.451 60.535 58.100 -0.025 0.000 1.104 994 Y CB -0.252 38.183 38.460 -0.041 0.000 0.983 994 Y HN 0.528 nan 8.280 nan 0.000 0.483 995 K N -0.429 120.057 120.400 0.143 0.000 2.815 995 K HA -0.093 4.226 4.320 -0.003 0.000 0.200 995 K C 0.246 176.877 176.600 0.052 0.000 1.354 995 K CA 0.767 57.094 56.287 0.067 0.000 0.659 995 K CB -2.059 30.466 32.500 0.043 0.000 2.489 995 K HN 0.533 nan 8.250 nan 0.000 0.587 996 D N -3.422 117.006 120.400 0.047 0.000 2.599 996 D HA 0.285 4.923 4.640 -0.003 0.000 0.472 996 D C 0.229 176.504 176.300 -0.042 0.000 1.161 996 D CA 0.757 54.763 54.000 0.008 0.000 1.048 996 D CB -0.109 40.697 40.800 0.009 0.000 1.602 996 D HN 0.908 nan 8.370 nan 0.000 0.380 997 F N 1.104 121.028 119.950 -0.044 0.000 2.370 997 F HA 0.619 5.145 4.527 -0.003 0.000 0.324 997 F C 0.533 176.216 175.800 -0.195 0.000 1.116 997 F CA -0.543 57.386 58.000 -0.117 0.000 1.123 997 F CB 0.294 39.205 39.000 -0.148 0.000 1.238 997 F HN -0.219 nan 8.300 nan 0.000 0.536 998 L N 2.028 123.124 121.223 -0.212 0.000 2.436 998 L HA 0.577 4.915 4.340 -0.003 0.000 0.265 998 L C 0.853 177.625 176.870 -0.162 0.000 1.168 998 L CA -0.075 54.636 54.840 -0.215 0.000 0.815 998 L CB 1.634 43.689 42.059 -0.006 0.000 1.109 998 L HN 1.084 nan 8.230 nan 0.000 0.462 999 T N -1.520 113.071 114.554 0.060 0.000 2.838 999 T HA 0.438 4.786 4.350 -0.003 0.000 0.292 999 T C 1.036 175.788 174.700 0.086 0.000 1.113 999 T CA -0.807 61.208 62.100 -0.141 0.000 1.008 999 T CB 0.418 69.254 68.868 -0.053 0.000 1.259 999 T HN 0.340 nan 8.240 nan 0.000 0.520 1000 L N 0.255 121.480 121.223 0.004 0.000 2.129 1000 L HA -0.074 4.264 4.340 -0.003 0.000 0.212 1000 L C 2.861 179.685 176.870 -0.077 0.000 1.087 1000 L CA 1.922 56.786 54.840 0.041 0.000 0.757 1000 L CB -0.493 41.468 42.059 -0.164 0.000 0.896 1000 L HN 0.868 nan 8.230 nan 0.000 0.434 1001 E N -0.192 119.895 120.200 -0.188 0.000 2.058 1001 E HA -0.254 4.094 4.350 -0.003 0.000 0.194 1001 E C 1.981 178.398 176.600 -0.306 0.000 0.997 1001 E CA 1.800 58.047 56.400 -0.256 0.000 0.801 1001 E CB -0.074 29.435 29.700 -0.318 0.000 0.746 1001 E HN 0.521 nan 8.360 nan 0.000 0.450 1002 H N -0.291 118.613 119.070 -0.278 0.000 2.321 1002 H HA -0.041 4.513 4.556 -0.003 0.000 0.300 1002 H C 2.059 176.904 175.328 -0.806 0.000 1.087 1002 H CA 1.731 57.445 56.048 -0.556 0.000 1.319 1002 H CB -0.134 29.337 29.762 -0.485 0.000 1.379 1002 H HN 0.138 nan 8.280 nan 0.000 0.501 1003 L N -0.086 120.939 121.223 -0.329 0.000 2.046 1003 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 1003 L C 2.142 178.923 176.870 -0.148 0.000 1.077 1003 L CA 1.218 55.835 54.840 -0.371 0.000 0.747 1003 L CB -0.404 41.308 42.059 -0.578 0.000 0.896 1003 L HN 0.308 nan 8.230 nan 0.000 0.432 1004 I N -0.981 119.619 120.570 0.049 0.000 2.394 1004 I HA -0.306 3.862 4.170 -0.003 0.000 0.251 1004 I C 2.822 179.010 176.117 0.119 0.000 1.136 1004 I CA 0.729 62.140 61.300 0.186 0.000 1.425 1004 I CB -0.365 37.690 38.000 0.091 0.000 1.079 1004 I HN 0.431 nan 8.210 nan 0.000 0.425 1005 C N 0.657 119.944 119.300 -0.023 0.000 2.453 1005 C HA -0.210 4.248 4.460 -0.003 0.000 0.277 1005 C C 2.897 178.028 174.990 0.235 0.000 1.262 1005 C CA 0.750 59.801 59.018 0.055 0.000 1.718 1005 C CB -0.873 26.806 27.740 -0.101 0.000 2.031 1005 C HN 0.460 nan 8.230 nan 0.000 0.480 1006 Y N 1.768 122.148 120.300 0.133 0.000 2.181 1006 Y HA -0.101 4.447 4.550 -0.003 0.000 0.288 1006 Y C 2.910 178.914 175.900 0.173 0.000 1.146 1006 Y CA 1.601 59.769 58.100 0.113 0.000 1.164 1006 Y CB -1.362 37.123 38.460 0.041 0.000 0.982 1006 Y HN 0.342 nan 8.280 nan 0.000 0.515 1007 S N 0.100 116.019 115.700 0.365 0.000 2.348 1007 S HA -0.195 4.273 4.470 -0.003 0.000 0.221 1007 S C 1.881 176.783 174.600 0.504 0.000 1.033 1007 S CA 1.266 59.712 58.200 0.409 0.000 1.010 1007 S CB -0.935 62.510 63.200 0.408 0.000 0.891 1007 S HN 0.448 nan 8.310 nan 0.000 0.442 1008 F N 2.517 122.623 119.950 0.261 0.000 2.091 1008 F HA -0.221 4.304 4.527 -0.003 0.000 0.299 1008 F C 2.381 178.289 175.800 0.181 0.000 1.103 1008 F CA 1.718 59.837 58.000 0.198 0.000 1.228 1008 F CB -0.661 38.411 39.000 0.120 0.000 0.984 1008 F HN 0.201 nan 8.300 nan 0.000 0.477 1009 Q N -0.419 119.458 119.800 0.128 0.000 2.084 1009 Q HA -0.164 4.175 4.340 -0.003 0.000 0.202 1009 Q C 2.335 178.334 176.000 -0.001 0.000 0.978 1009 Q CA 1.937 57.737 55.803 -0.005 0.000 0.844 1009 Q CB -0.437 28.381 28.738 0.134 0.000 0.898 1009 Q HN 0.376 nan 8.270 nan 0.000 0.426 1010 V N 0.934 120.926 119.914 0.131 0.000 2.358 1010 V HA -0.269 3.850 4.120 -0.003 0.000 0.246 1010 V C 2.294 178.363 176.094 -0.042 0.000 1.047 1010 V CA 1.694 64.070 62.300 0.127 0.000 1.035 1010 V CB -1.029 30.999 31.823 0.341 0.000 0.658 1010 V HN 0.386 nan 8.190 nan 0.000 0.452 1011 A N -0.179 122.618 122.820 -0.039 0.000 1.892 1011 A HA -0.295 4.023 4.320 -0.003 0.000 0.218 1011 A C 2.317 179.728 177.584 -0.288 0.000 1.188 1011 A CA 2.272 54.128 52.037 -0.302 0.000 0.631 1011 A CB -0.512 18.431 19.000 -0.095 0.000 0.822 1011 A HN 0.528 nan 8.150 nan 0.000 0.447 1012 K N -1.120 119.110 120.400 -0.283 0.000 2.032 1012 K HA -0.135 4.184 4.320 -0.003 0.000 0.209 1012 K C 2.169 178.591 176.600 -0.297 0.000 1.048 1012 K CA 1.199 57.327 56.287 -0.265 0.000 0.927 1012 K CB -0.530 31.802 32.500 -0.281 0.000 0.712 1012 K HN 0.496 nan 8.250 nan 0.000 0.441 1013 G N 1.048 109.688 108.800 -0.266 0.000 2.440 1013 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.218 1013 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.218 1013 G C 1.441 176.172 174.900 -0.282 0.000 1.154 1013 G CA 0.649 45.577 45.100 -0.286 0.000 0.767 1013 G HN 0.082 nan 8.290 nan 0.000 0.552 1014 M N 0.409 119.731 119.600 -0.462 0.000 2.156 1014 M HA 0.047 4.525 4.480 -0.003 0.000 0.264 1014 M C 2.274 178.201 176.300 -0.622 0.000 1.067 1014 M CA 1.021 55.852 55.300 -0.782 0.000 1.131 1014 M CB -1.020 30.522 32.600 -1.763 0.000 1.368 1014 M HN 0.478 nan 8.290 nan 0.000 0.416 1015 E N -0.099 119.854 120.200 -0.412 0.000 2.118 1015 E HA -0.246 4.103 4.350 -0.003 0.000 0.195 1015 E C 1.987 178.533 176.600 -0.090 0.000 0.992 1015 E CA 1.239 57.571 56.400 -0.114 0.000 0.804 1015 E CB -0.198 29.487 29.700 -0.024 0.000 0.741 1015 E HN 0.362 nan 8.360 nan 0.000 0.458 1016 F N 1.339 121.103 119.950 -0.311 0.000 2.075 1016 F HA -0.149 4.377 4.527 -0.003 0.000 0.297 1016 F C 1.954 177.639 175.800 -0.192 0.000 1.113 1016 F CA 1.439 59.260 58.000 -0.298 0.000 1.218 1016 F CB -0.316 38.306 39.000 -0.629 0.000 0.984 1016 F HN -0.012 nan 8.300 nan 0.000 0.472 1017 L N 0.083 121.149 121.223 -0.261 0.000 2.042 1017 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 1017 L C 2.829 179.574 176.870 -0.208 0.000 1.076 1017 L CA 1.188 55.876 54.840 -0.254 0.000 0.749 1017 L CB -1.332 40.710 42.059 -0.029 0.000 0.893 1017 L HN 0.285 nan 8.230 nan 0.000 0.432 1018 A N 0.386 123.124 122.820 -0.137 0.000 1.908 1018 A HA -0.255 4.063 4.320 -0.003 0.000 0.218 1018 A C 2.521 180.060 177.584 -0.075 0.000 1.181 1018 A CA 2.218 54.233 52.037 -0.036 0.000 0.627 1018 A CB -0.799 18.242 19.000 0.069 0.000 0.818 1018 A HN 0.544 nan 8.150 nan 0.000 0.445 1019 S N -0.820 114.796 115.700 -0.141 0.000 2.447 1019 S HA -0.089 4.379 4.470 -0.003 0.000 0.233 1019 S C 1.533 176.009 174.600 -0.205 0.000 1.006 1019 S CA 0.876 58.990 58.200 -0.143 0.000 0.957 1019 S CB -0.262 62.860 63.200 -0.129 0.000 0.773 1019 S HN 0.484 nan 8.310 nan 0.000 0.507 1020 R N 1.081 121.388 120.500 -0.322 0.000 2.356 1020 R HA 0.379 4.718 4.340 -0.003 0.000 0.234 1020 R C -0.089 176.147 176.300 -0.106 0.000 0.929 1020 R CA 0.015 55.943 56.100 -0.287 0.000 1.084 1020 R CB -0.809 29.210 30.300 -0.468 0.000 1.105 1020 R HN 0.355 nan 8.270 nan 0.000 0.515 1024 H N 5.680 124.778 119.070 0.047 0.000 2.317 1024 H HA 0.130 4.684 4.556 -0.003 0.000 0.304 1024 H C 0.920 176.217 175.328 -0.052 0.000 1.067 1024 H CA 2.394 58.441 56.048 -0.002 0.000 1.352 1024 H CB 0.485 30.242 29.762 -0.008 0.000 1.398 1024 H HN 0.670 nan 8.280 nan 0.000 0.510 1025 R N -0.595 119.992 120.500 0.144 0.000 3.922 1025 R HA -0.165 4.173 4.340 -0.003 0.000 0.447 1025 R C -0.505 175.866 176.300 0.119 0.000 1.035 1025 R CA 1.131 57.236 56.100 0.008 0.000 1.289 1025 R CB -1.455 28.563 30.300 -0.470 0.000 1.906 1025 R HN 0.317 nan 8.270 nan 0.000 0.540 1026 D N 0.042 120.627 120.400 0.309 0.000 3.118 1026 D HA 0.123 4.761 4.640 -0.003 0.000 0.352 1026 D C -1.264 175.166 176.300 0.216 0.000 1.498 1026 D CA -0.415 53.705 54.000 0.200 0.000 0.759 1026 D CB 0.360 41.170 40.800 0.017 0.000 1.251 1026 D HN 0.030 nan 8.370 nan 0.000 0.504 1027 L N 1.780 123.116 121.223 0.188 0.000 2.342 1027 L HA 0.696 5.034 4.340 -0.003 0.000 0.285 1027 L C -0.549 176.348 176.870 0.045 0.000 1.095 1027 L CA 0.103 54.922 54.840 -0.034 0.000 0.843 1027 L CB 0.260 42.365 42.059 0.076 0.000 1.201 1027 L HN 0.215 nan 8.230 nan 0.000 0.445 1028 A N 3.832 126.599 122.820 -0.089 0.000 2.604 1028 A HA 0.715 5.034 4.320 -0.003 0.000 0.295 1028 A C 0.631 178.204 177.584 -0.019 0.000 1.067 1028 A CA -0.134 51.840 52.037 -0.105 0.000 0.683 1028 A CB 0.761 19.323 19.000 -0.731 0.000 1.281 1028 A HN 0.881 nan 8.150 nan 0.000 0.407 1029 A N 0.928 123.813 122.820 0.109 0.000 1.986 1029 A HA -0.190 4.129 4.320 -0.003 0.000 0.220 1029 A C 1.962 179.547 177.584 0.002 0.000 1.171 1029 A CA 2.140 54.219 52.037 0.070 0.000 0.640 1029 A CB -0.629 18.447 19.000 0.126 0.000 0.811 1029 A HN 1.106 nan 8.150 nan 0.000 0.451 1030 R N -0.856 119.629 120.500 -0.024 0.000 2.193 1030 R HA -0.030 4.308 4.340 -0.003 0.000 0.229 1030 R C 0.455 176.713 176.300 -0.070 0.000 1.110 1030 R CA 1.550 57.621 56.100 -0.048 0.000 0.988 1030 R CB -0.424 29.832 30.300 -0.074 0.000 0.871 1030 R HN 0.348 nan 8.270 nan 0.000 0.458 1031 N N 0.534 119.178 118.700 -0.093 0.000 2.235 1031 N HA 0.149 4.887 4.740 -0.003 0.000 0.209 1031 N C -0.641 174.807 175.510 -0.103 0.000 1.122 1031 N CA 0.147 53.139 53.050 -0.096 0.000 0.845 1031 N CB 0.599 39.032 38.487 -0.090 0.000 1.004 1031 N HN 0.154 nan 8.380 nan 0.000 0.499 1032 I N 1.638 122.160 120.570 -0.080 0.000 2.377 1032 I HA 0.350 4.518 4.170 -0.003 0.000 0.293 1032 I C 0.156 176.223 176.117 -0.084 0.000 0.987 1032 I CA -0.524 60.730 61.300 -0.077 0.000 1.185 1032 I CB 1.496 39.460 38.000 -0.060 0.000 1.341 1032 I HN -0.233 nan 8.210 nan 0.000 0.455 1033 L N 5.929 127.100 121.223 -0.087 0.000 2.334 1033 L HA 0.503 4.841 4.340 -0.003 0.000 0.276 1033 L C -0.620 176.170 176.870 -0.134 0.000 1.014 1033 L CA -0.999 53.781 54.840 -0.101 0.000 0.815 1033 L CB 2.341 44.349 42.059 -0.086 0.000 1.268 1033 L HN 0.324 nan 8.230 nan 0.000 0.428 1034 L N 1.766 122.895 121.223 -0.157 0.000 2.307 1034 L HA 0.536 4.875 4.340 -0.003 0.000 0.284 1034 L C -0.068 176.772 176.870 -0.049 0.000 1.023 1034 L CA 0.593 55.324 54.840 -0.180 0.000 0.810 1034 L CB 1.702 43.544 42.059 -0.362 0.000 1.231 1034 L HN 0.585 nan 8.230 nan 0.000 0.423 1035 S N 2.250 117.945 115.700 -0.008 0.000 2.753 1035 S HA 0.569 5.037 4.470 -0.003 0.000 0.302 1035 S C -0.678 174.043 174.600 0.203 0.000 1.104 1035 S CA -0.702 57.510 58.200 0.021 0.000 0.968 1035 S CB 0.748 63.928 63.200 -0.034 0.000 1.278 1035 S HN 0.714 nan 8.310 nan 0.000 0.549 1036 E N 0.860 121.143 120.200 0.137 0.000 2.374 1036 E HA 0.244 4.592 4.350 -0.003 0.000 0.260 1036 E C -0.595 176.081 176.600 0.127 0.000 1.101 1036 E CA -0.326 56.199 56.400 0.209 0.000 0.907 1036 E CB 0.219 29.986 29.700 0.112 0.000 1.014 1036 E HN 0.538 nan 8.360 nan 0.000 0.427 1037 K N 1.454 121.926 120.400 0.119 0.000 3.117 1037 K HA -0.241 4.077 4.320 -0.003 0.000 0.269 1037 K C -0.497 176.162 176.600 0.099 0.000 1.098 1037 K CA 0.602 56.942 56.287 0.089 0.000 0.785 1037 K CB -1.581 30.962 32.500 0.070 0.000 1.242 1037 K HN 0.647 nan 8.250 nan 0.000 0.491 1038 N N -1.797 116.967 118.700 0.106 0.000 2.693 1038 N HA -0.186 4.552 4.740 -0.003 0.000 0.249 1038 N C -0.389 175.236 175.510 0.191 0.000 1.119 1038 N CA 1.367 54.532 53.050 0.193 0.000 0.717 1038 N CB -0.998 37.659 38.487 0.283 0.000 1.071 1038 N HN 0.180 nan 8.380 nan 0.000 0.555 1039 V N 1.378 121.350 119.914 0.097 0.000 2.432 1039 V HA 0.312 4.430 4.120 -0.003 0.000 0.271 1039 V C 0.955 177.056 176.094 0.011 0.000 1.046 1039 V CA -0.626 61.715 62.300 0.068 0.000 0.945 1039 V CB 1.520 33.367 31.823 0.040 0.000 0.992 1039 V HN 0.131 nan 8.190 nan 0.000 0.471 1040 V N 2.999 122.920 119.914 0.012 0.000 2.732 1040 V HA 0.762 4.880 4.120 -0.003 0.000 0.310 1040 V C -0.466 175.619 176.094 -0.015 0.000 1.053 1040 V CA -0.982 61.285 62.300 -0.056 0.000 0.957 1040 V CB 1.747 33.508 31.823 -0.104 0.000 1.018 1040 V HN 0.826 nan 8.190 nan 0.000 0.452 1041 K N 3.410 123.793 120.400 -0.029 0.000 2.513 1041 K HA 0.605 4.923 4.320 -0.003 0.000 0.251 1041 K C -1.239 175.363 176.600 0.004 0.000 0.939 1041 K CA -0.630 55.660 56.287 0.005 0.000 0.793 1041 K CB 2.565 35.070 32.500 0.008 0.000 1.241 1041 K HN 0.709 nan 8.250 nan 0.000 0.431 1042 I N 3.591 124.180 120.570 0.032 0.000 2.533 1042 I HA 0.008 4.177 4.170 -0.003 0.000 0.284 1042 I C 0.846 176.958 176.117 -0.007 0.000 1.109 1042 I CA -0.167 61.117 61.300 -0.027 0.000 1.412 1042 I CB 0.087 38.072 38.000 -0.025 0.000 1.396 1042 I HN 0.744 nan 8.210 nan 0.000 0.543 1043 C N 3.249 122.456 119.300 -0.155 0.000 3.188 1043 C HA 0.544 5.002 4.460 -0.003 0.000 0.379 1043 C C -0.248 174.465 174.990 -0.462 0.000 2.263 1043 C CA -0.761 58.136 59.018 -0.202 0.000 1.616 1043 C CB 1.349 29.071 27.740 -0.030 0.000 2.632 1043 C HN 0.814 nan 8.230 nan 0.000 0.488 1044 D N 0.229 120.458 120.400 -0.285 0.000 3.617 1044 D HA -0.148 4.490 4.640 -0.003 0.000 0.226 1044 D C -0.622 175.324 176.300 -0.590 0.000 1.125 1044 D CA 0.788 54.621 54.000 -0.279 0.000 1.083 1044 D CB -0.846 39.852 40.800 -0.170 0.000 0.833 1044 D HN 0.624 nan 8.370 nan 0.000 0.399 1045 F N -0.492 119.400 119.950 -0.097 0.000 2.684 1045 F HA 0.306 4.832 4.527 -0.003 0.000 0.298 1045 F C 2.164 177.872 175.800 -0.153 0.000 1.120 1045 F CA -0.047 57.862 58.000 -0.151 0.000 1.332 1045 F CB 0.785 39.744 39.000 -0.069 0.000 0.986 1045 F HN 0.330 nan 8.300 nan 0.000 0.524 1046 G N 0.272 109.034 108.800 -0.062 0.000 2.572 1046 G HA2 0.045 4.003 3.960 -0.003 0.000 0.216 1046 G HA3 0.045 4.003 3.960 -0.003 0.000 0.216 1046 G C 1.134 175.969 174.900 -0.107 0.000 1.133 1046 G CA 1.021 46.080 45.100 -0.068 0.000 0.791 1046 G HN 0.348 nan 8.290 nan 0.000 0.538 1047 L N -0.537 120.579 121.223 -0.177 0.000 3.122 1047 L HA 0.872 5.211 4.340 -0.003 0.000 0.274 1047 L C 1.151 177.894 176.870 -0.213 0.000 1.222 1047 L CA 0.234 54.958 54.840 -0.194 0.000 1.028 1047 L CB -0.705 41.219 42.059 -0.225 0.000 1.386 1047 L HN 0.402 nan 8.230 nan 0.000 0.578 1048 A N 0.858 123.584 122.820 -0.156 0.000 2.450 1048 A HA 0.724 5.042 4.320 -0.003 0.000 0.255 1048 A C 0.528 178.085 177.584 -0.045 0.000 1.096 1048 A CA -0.243 51.745 52.037 -0.081 0.000 0.778 1048 A CB 0.171 19.219 19.000 0.081 0.000 1.031 1048 A HN 0.553 nan 8.150 nan 0.000 0.494 1049 R N 1.258 121.735 120.500 -0.038 0.000 2.892 1049 R HA 0.440 4.778 4.340 -0.003 0.000 0.265 1049 R C -1.356 174.956 176.300 0.019 0.000 1.025 1049 R CA -0.752 55.336 56.100 -0.020 0.000 0.982 1049 R CB 1.628 31.897 30.300 -0.051 0.000 1.185 1049 R HN 0.830 nan 8.270 nan 0.000 0.484 1050 D N 2.164 122.587 120.400 0.038 0.000 2.460 1050 D HA 0.431 5.069 4.640 -0.003 0.000 0.232 1050 D C -0.343 175.994 176.300 0.062 0.000 1.079 1050 D CA -0.100 53.933 54.000 0.055 0.000 0.864 1050 D CB 0.398 41.229 40.800 0.053 0.000 1.048 1050 D HN 0.200 nan 8.370 nan 0.000 0.523 1067 L N 0.081 121.441 121.223 0.228 0.000 3.159 1067 L HA -0.340 3.999 4.340 -0.003 0.000 0.370 1067 L C 1.619 178.594 176.870 0.175 0.000 1.458 1067 L CA 2.770 57.692 54.840 0.136 0.000 3.093 1067 L CB -1.149 40.927 42.059 0.028 0.000 1.152 1067 L HN 0.163 nan 8.230 nan 0.000 0.779 1068 K N -1.238 119.261 120.400 0.166 0.000 2.442 1068 K HA -0.119 4.200 4.320 -0.003 0.000 0.198 1068 K C 1.337 177.945 176.600 0.013 0.000 1.042 1068 K CA 1.502 57.780 56.287 -0.016 0.000 0.958 1068 K CB -0.189 32.129 32.500 -0.302 0.000 0.766 1068 K HN 0.595 nan 8.250 nan 0.000 0.474 1069 W N 0.176 121.635 121.300 0.264 0.000 3.127 1069 W HA 0.255 4.914 4.660 -0.003 0.000 0.344 1069 W C 0.265 177.007 176.519 0.372 0.000 1.151 1069 W CA -0.464 57.092 57.345 0.351 0.000 1.765 1069 W CB 0.283 29.911 29.460 0.280 0.000 1.085 1069 W HN -0.036 nan 8.180 nan 0.000 0.596 1070 M N 0.708 120.534 119.600 0.377 0.000 2.216 1070 M HA 0.382 4.860 4.480 -0.003 0.000 0.356 1070 M C 0.591 176.695 176.300 -0.327 0.000 1.205 1070 M CA -0.199 55.165 55.300 0.107 0.000 1.122 1070 M CB 1.328 33.944 32.600 0.028 0.000 1.571 1070 M HN -0.261 nan 8.290 nan 0.000 0.464 1071 A N 4.727 127.229 122.820 -0.531 0.000 2.407 1071 A HA 0.315 4.633 4.320 -0.003 0.000 0.248 1071 A C -1.866 175.264 177.584 -0.756 0.000 1.082 1071 A CA -1.277 50.098 52.037 -1.104 0.000 0.785 1071 A CB -0.341 18.351 19.000 -0.513 0.000 1.020 1071 A HN 0.617 nan 8.150 nan 0.000 0.489 1072 P HA -0.245 nan 4.420 nan 0.000 0.216 1072 P C 1.390 178.616 177.300 -0.123 0.000 1.157 1072 P CA 1.818 64.710 63.100 -0.346 0.000 0.880 1072 P CB 0.063 31.639 31.700 -0.208 0.000 0.791 1073 E N -0.209 119.904 120.200 -0.145 0.000 2.204 1073 E HA -0.173 4.176 4.350 -0.003 0.000 0.195 1073 E C 1.596 178.103 176.600 -0.154 0.000 0.990 1073 E CA 2.163 58.517 56.400 -0.077 0.000 0.821 1073 E CB -1.542 28.120 29.700 -0.063 0.000 0.750 1073 E HN 0.341 nan 8.360 nan 0.000 0.477 1074 T N -0.804 113.583 114.554 -0.278 0.000 2.937 1074 T HA 0.054 4.402 4.350 -0.003 0.000 0.260 1074 T C 2.274 176.763 174.700 -0.352 0.000 1.051 1074 T CA 0.703 62.552 62.100 -0.418 0.000 1.141 1074 T CB -0.447 68.049 68.868 -0.621 0.000 0.879 1074 T HN 0.138 nan 8.240 nan 0.000 0.459 1075 I N -0.141 120.211 120.570 -0.363 0.000 2.113 1075 I HA -0.043 4.125 4.170 -0.003 0.000 0.238 1075 I C 2.255 178.119 176.117 -0.422 0.000 1.070 1075 I CA 1.643 62.672 61.300 -0.450 0.000 1.332 1075 I CB -0.374 37.201 38.000 -0.708 0.000 1.044 1075 I HN 0.155 nan 8.210 nan 0.000 0.402 1076 F N 0.530 120.391 119.950 -0.149 0.000 2.179 1076 F HA -0.077 4.448 4.527 -0.003 0.000 0.292 1076 F C 1.932 177.673 175.800 -0.098 0.000 1.089 1076 F CA 0.951 58.883 58.000 -0.113 0.000 1.295 1076 F CB -0.338 38.593 39.000 -0.115 0.000 1.041 1076 F HN 0.049 nan 8.300 nan 0.000 0.487 1077 D N -0.719 119.722 120.400 0.069 0.000 2.369 1077 D HA 0.052 4.691 4.640 -0.003 0.000 0.211 1077 D C 0.837 177.114 176.300 -0.038 0.000 1.077 1077 D CA 0.147 54.156 54.000 0.014 0.000 0.842 1077 D CB 0.229 41.033 40.800 0.006 0.000 0.947 1077 D HN -0.076 nan 8.370 nan 0.000 0.509 1078 R N 0.354 120.798 120.500 -0.095 0.000 3.951 1078 R HA -0.142 4.196 4.340 -0.003 0.000 0.352 1078 R C -0.652 175.547 176.300 -0.168 0.000 1.178 1078 R CA 0.118 56.141 56.100 -0.129 0.000 0.949 1078 R CB -2.398 27.878 30.300 -0.041 0.000 1.452 1078 R HN 0.127 nan 8.270 nan 0.000 0.540 1079 V N 0.999 120.800 119.914 -0.190 0.000 2.811 1079 V HA 0.219 4.337 4.120 -0.003 0.000 0.302 1079 V C 0.165 176.091 176.094 -0.279 0.000 1.063 1079 V CA 0.411 62.632 62.300 -0.132 0.000 1.088 1079 V CB 0.943 32.723 31.823 -0.071 0.000 0.982 1079 V HN 0.127 nan 8.190 nan 0.000 0.485 1080 Y N 1.872 122.191 120.300 0.032 0.000 2.354 1080 Y HA 0.579 5.128 4.550 -0.003 0.000 0.330 1080 Y C 0.331 176.269 175.900 0.063 0.000 1.011 1080 Y CA -0.623 57.509 58.100 0.053 0.000 1.099 1080 Y CB 2.273 40.764 38.460 0.052 0.000 1.179 1080 Y HN 0.781 nan 8.280 nan 0.000 0.442 1081 T N -1.164 113.533 114.554 0.239 0.000 2.838 1081 T HA 0.340 4.689 4.350 -0.003 0.000 0.292 1081 T C 0.475 175.305 174.700 0.215 0.000 1.113 1081 T CA -0.736 61.474 62.100 0.183 0.000 1.008 1081 T CB 1.390 70.333 68.868 0.124 0.000 1.259 1081 T HN 0.398 nan 8.240 nan 0.000 0.520 1082 I N 0.919 121.604 120.570 0.191 0.000 2.335 1082 I HA -0.144 4.024 4.170 -0.003 0.000 0.251 1082 I C 2.318 178.569 176.117 0.222 0.000 1.129 1082 I CA 1.667 63.114 61.300 0.246 0.000 1.402 1082 I CB -0.422 37.712 38.000 0.223 0.000 1.069 1082 I HN 0.560 nan 8.210 nan 0.000 0.424 1083 Q N -0.054 119.831 119.800 0.141 0.000 2.224 1083 Q HA -0.082 4.256 4.340 -0.003 0.000 0.203 1083 Q C 2.353 178.465 176.000 0.187 0.000 0.970 1083 Q CA 1.547 57.412 55.803 0.103 0.000 0.865 1083 Q CB -0.430 28.352 28.738 0.073 0.000 0.922 1083 Q HN 0.546 nan 8.270 nan 0.000 0.445 1084 S N 1.405 117.235 115.700 0.218 0.000 2.383 1084 S HA -0.104 4.364 4.470 -0.003 0.000 0.227 1084 S C 1.335 176.171 174.600 0.392 0.000 1.026 1084 S CA 0.991 59.349 58.200 0.264 0.000 0.981 1084 S CB -0.091 63.229 63.200 0.200 0.000 0.818 1084 S HN 0.309 nan 8.310 nan 0.000 0.472 1085 D N 1.395 122.038 120.400 0.404 0.000 2.178 1085 D HA -0.042 4.597 4.640 -0.003 0.000 0.201 1085 D C 1.979 178.616 176.300 0.561 0.000 0.980 1085 D CA 0.582 54.888 54.000 0.509 0.000 0.842 1085 D CB -0.357 40.770 40.800 0.545 0.000 0.948 1085 D HN 0.201 nan 8.370 nan 0.000 0.472 1086 V N 0.814 120.898 119.914 0.282 0.000 2.343 1086 V HA -0.200 3.918 4.120 -0.003 0.000 0.247 1086 V C 2.189 178.495 176.094 0.352 0.000 1.051 1086 V CA 1.263 63.587 62.300 0.041 0.000 1.036 1086 V CB -0.459 31.203 31.823 -0.268 0.000 0.654 1086 V HN 0.397 nan 8.190 nan 0.000 0.451 1087 W N 1.289 122.748 121.300 0.265 0.000 2.335 1087 W HA -0.215 4.443 4.660 -0.003 0.000 0.311 1087 W C 2.521 179.337 176.519 0.494 0.000 1.213 1087 W CA 2.230 59.812 57.345 0.395 0.000 1.274 1087 W CB -0.622 29.038 29.460 0.333 0.000 1.148 1087 W HN 0.348 nan 8.180 nan 0.000 0.498 1088 S N 0.842 117.026 115.700 0.807 0.000 2.368 1088 S HA -0.245 4.223 4.470 -0.003 0.000 0.225 1088 S C 1.580 176.555 174.600 0.625 0.000 1.030 1088 S CA 1.601 60.245 58.200 0.741 0.000 0.999 1088 S CB -1.198 62.394 63.200 0.653 0.000 0.844 1088 S HN 0.312 nan 8.310 nan 0.000 0.459 1089 F N 2.790 123.001 119.950 0.435 0.000 2.154 1089 F HA -0.097 4.429 4.527 -0.003 0.000 0.301 1089 F C 2.268 178.225 175.800 0.263 0.000 1.087 1089 F CA 1.200 59.418 58.000 0.363 0.000 1.274 1089 F CB -1.018 38.245 39.000 0.437 0.000 1.009 1089 F HN 0.218 nan 8.300 nan 0.000 0.485 1090 G N -0.219 108.672 108.800 0.152 0.000 2.440 1090 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.218 1090 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.218 1090 G C 1.733 176.728 174.900 0.158 0.000 1.154 1090 G CA 1.253 46.230 45.100 -0.205 0.000 0.767 1090 G HN 0.349 nan 8.290 nan 0.000 0.552 1091 V N 0.810 121.027 119.914 0.506 0.000 2.427 1091 V HA -0.096 4.022 4.120 -0.003 0.000 0.248 1091 V C 2.651 178.971 176.094 0.378 0.000 1.051 1091 V CA 1.490 64.039 62.300 0.415 0.000 1.048 1091 V CB -0.421 31.464 31.823 0.104 0.000 0.666 1091 V HN 0.400 nan 8.190 nan 0.000 0.456 1092 L N -0.548 120.884 121.223 0.349 0.000 2.046 1092 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 1092 L C 2.357 179.302 176.870 0.125 0.000 1.077 1092 L CA 1.651 56.650 54.840 0.265 0.000 0.747 1092 L CB -0.174 41.991 42.059 0.176 0.000 0.896 1092 L HN 0.238 nan 8.230 nan 0.000 0.432 1093 L N -1.527 119.670 121.223 -0.043 0.000 2.042 1093 L HA -0.282 4.056 4.340 -0.003 0.000 0.210 1093 L C 2.364 179.411 176.870 0.295 0.000 1.076 1093 L CA 1.956 56.830 54.840 0.057 0.000 0.749 1093 L CB -0.780 41.211 42.059 -0.114 0.000 0.893 1093 L HN 0.499 nan 8.230 nan 0.000 0.432 1094 W N 1.326 122.702 121.300 0.127 0.000 2.358 1094 W HA -0.205 4.453 4.660 -0.003 0.000 0.303 1094 W C 2.456 179.061 176.519 0.142 0.000 1.208 1094 W CA 1.722 59.172 57.345 0.175 0.000 1.274 1094 W CB 0.026 29.619 29.460 0.222 0.000 1.138 1094 W HN 0.097 nan 8.180 nan 0.000 0.515 1095 E N 0.076 120.546 120.200 0.451 0.000 2.085 1095 E HA -0.273 4.075 4.350 -0.003 0.000 0.194 1095 E C 2.096 178.709 176.600 0.022 0.000 0.994 1095 E CA 1.935 58.499 56.400 0.273 0.000 0.801 1095 E CB -0.513 29.401 29.700 0.356 0.000 0.743 1095 E HN 0.376 nan 8.360 nan 0.000 0.453 1096 I N 0.038 120.608 120.570 0.001 0.000 2.142 1096 I HA -0.252 3.916 4.170 -0.003 0.000 0.240 1096 I C 1.609 177.482 176.117 -0.407 0.000 1.078 1096 I CA 1.231 62.407 61.300 -0.206 0.000 1.343 1096 I CB -0.137 37.700 38.000 -0.272 0.000 1.046 1096 I HN 0.047 nan 8.210 nan 0.000 0.405 1097 F N 0.367 120.224 119.950 -0.154 0.000 2.773 1097 F HA 0.000 4.526 4.527 -0.003 0.000 0.304 1097 F C 2.259 177.907 175.800 -0.254 0.000 1.129 1097 F CA 0.295 58.183 58.000 -0.187 0.000 1.378 1097 F CB -0.301 38.612 39.000 -0.145 0.000 1.095 1097 F HN 0.066 nan 8.300 nan 0.000 0.565 1098 S N -0.724 114.795 115.700 -0.301 0.000 2.540 1098 S HA 0.160 4.628 4.470 -0.003 0.000 0.218 1098 S C 0.709 175.246 174.600 -0.105 0.000 0.977 1098 S CA -0.192 57.811 58.200 -0.329 0.000 0.918 1098 S CB -0.526 62.165 63.200 -0.849 0.000 0.806 1098 S HN 0.289 nan 8.310 nan 0.000 0.496 1099 L N 1.212 122.285 121.223 -0.250 0.000 3.713 1099 L HA -0.204 4.135 4.340 -0.003 0.000 0.499 1099 L C 1.067 177.838 176.870 -0.164 0.000 1.281 1099 L CA 0.263 54.907 54.840 -0.327 0.000 0.796 1099 L CB -2.221 39.482 42.059 -0.593 0.000 1.535 1099 L HN 0.711 nan 8.230 nan 0.000 0.851 1100 G N -1.057 107.690 108.800 -0.088 0.000 2.160 1100 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.244 1100 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.244 1100 G C 0.452 175.393 174.900 0.068 0.000 1.022 1100 G CA 0.307 45.413 45.100 0.010 0.000 0.741 1100 G HN 1.359 nan 8.290 nan 0.000 0.508 1101 A N -0.352 122.507 122.820 0.065 0.000 2.313 1101 A HA 0.780 5.098 4.320 -0.003 0.000 0.261 1101 A C 0.960 178.755 177.584 0.352 0.000 1.090 1101 A CA 0.870 53.007 52.037 0.165 0.000 0.807 1101 A CB 0.794 19.866 19.000 0.119 0.000 1.055 1101 A HN 1.512 nan 8.150 nan 0.000 0.492 1102 S N 1.110 116.995 115.700 0.309 0.000 2.545 1102 S HA 0.495 4.963 4.470 -0.003 0.000 0.275 1102 S C -2.392 172.307 174.600 0.164 0.000 1.299 1102 S CA -1.371 56.984 58.200 0.260 0.000 1.048 1102 S CB 0.069 63.373 63.200 0.173 0.000 0.938 1102 S HN 0.485 nan 8.310 nan 0.000 0.496 1103 P HA 0.136 nan 4.420 nan 0.000 0.269 1103 P C -0.940 176.061 177.300 -0.497 0.000 1.215 1103 P CA 0.144 62.817 63.100 -0.711 0.000 0.780 1103 P CB -0.098 31.095 31.700 -0.845 0.000 0.898 1104 Y N -1.100 118.776 120.300 -0.707 0.000 2.988 1104 Y HA -0.163 4.385 4.550 -0.003 0.000 0.193 1104 Y C -1.557 174.206 175.900 -0.228 0.000 1.388 1104 Y CA -0.429 57.429 58.100 -0.402 0.000 0.904 1104 Y CB -2.415 35.850 38.460 -0.325 0.000 1.297 1104 Y HN 0.373 nan 8.280 nan 0.000 0.432 1105 P HA 0.136 nan 4.420 nan 0.000 0.260 1105 P C 1.137 178.453 177.300 0.027 0.000 1.185 1105 P CA 1.719 64.839 63.100 0.032 0.000 0.763 1105 P CB 0.913 32.673 31.700 0.100 0.000 0.776 1106 G N 1.989 110.798 108.800 0.015 0.000 2.168 1106 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.257 1106 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.257 1106 G C -0.011 174.887 174.900 -0.003 0.000 0.997 1106 G CA -0.105 45.000 45.100 0.007 0.000 0.708 1106 G HN 0.527 nan 8.290 nan 0.000 0.520 1107 V N 0.152 120.054 119.914 -0.019 0.000 2.394 1107 V HA 0.465 4.584 4.120 -0.003 0.000 0.282 1107 V C 0.588 176.613 176.094 -0.115 0.000 1.031 1107 V CA -0.991 61.287 62.300 -0.036 0.000 0.881 1107 V CB 1.683 33.505 31.823 -0.002 0.000 0.982 1107 V HN 0.247 nan 8.190 nan 0.000 0.451 1108 K N 4.718 125.067 120.400 -0.084 0.000 2.383 1108 K HA 0.288 4.606 4.320 -0.003 0.000 0.286 1108 K C -0.200 176.282 176.600 -0.196 0.000 1.051 1108 K CA -0.052 56.170 56.287 -0.108 0.000 0.974 1108 K CB 0.156 32.627 32.500 -0.047 0.000 0.968 1108 K HN 0.388 nan 8.250 nan 0.000 0.475 1109 I N 5.935 126.324 120.570 -0.301 0.000 2.278 1109 I HA 0.028 4.197 4.170 -0.003 0.000 0.300 1109 I C 0.133 176.154 176.117 -0.160 0.000 1.174 1109 I CA -0.086 60.950 61.300 -0.440 0.000 1.347 1109 I CB -1.242 36.457 38.000 -0.502 0.000 1.473 1109 I HN 0.676 nan 8.210 nan 0.000 0.595 1110 D N 4.110 124.492 120.400 -0.030 0.000 2.837 1110 D HA 0.204 4.843 4.640 -0.003 0.000 0.294 1110 D C 0.611 176.952 176.300 0.068 0.000 1.158 1110 D CA -0.505 53.503 54.000 0.013 0.000 1.073 1110 D CB 0.805 41.607 40.800 0.002 0.000 1.419 1110 D HN 0.036 nan 8.370 nan 0.000 0.584 1111 E N -0.395 119.831 120.200 0.044 0.000 2.153 1111 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 1111 E C 1.398 178.034 176.600 0.061 0.000 0.988 1111 E CA 1.193 57.625 56.400 0.052 0.000 0.811 1111 E CB 0.091 29.814 29.700 0.038 0.000 0.746 1111 E HN 0.546 nan 8.360 nan 0.000 0.466 1112 E N 0.675 120.909 120.200 0.056 0.000 2.047 1112 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 1112 E C 1.836 178.465 176.600 0.050 0.000 0.987 1112 E CA 0.805 57.232 56.400 0.045 0.000 0.799 1112 E CB -0.517 29.207 29.700 0.039 0.000 0.752 1112 E HN 0.221 nan 8.360 nan 0.000 0.449 1113 F N 0.521 120.424 119.950 -0.079 0.000 2.115 1113 F HA -0.298 4.227 4.527 -0.003 0.000 0.300 1113 F C 2.045 177.771 175.800 -0.124 0.000 1.092 1113 F CA 1.931 59.850 58.000 -0.136 0.000 1.245 1113 F CB -0.628 38.250 39.000 -0.203 0.000 0.995 1113 F HN 0.175 nan 8.300 nan 0.000 0.481 1114 C N 0.682 119.874 119.300 -0.180 0.000 2.450 1114 C HA -0.045 4.413 4.460 -0.003 0.000 0.279 1114 C C 2.800 177.802 174.990 0.020 0.000 1.335 1114 C CA 0.870 59.765 59.018 -0.205 0.000 1.749 1114 C CB -1.367 26.322 27.740 -0.085 0.000 1.963 1114 C HN 0.523 nan 8.230 nan 0.000 0.501 1115 R N 0.993 121.506 120.500 0.022 0.000 2.082 1115 R HA -0.132 4.207 4.340 -0.003 0.000 0.234 1115 R C 2.514 178.770 176.300 -0.073 0.000 1.136 1115 R CA 1.468 57.564 56.100 -0.008 0.000 0.935 1115 R CB -0.213 30.081 30.300 -0.010 0.000 0.842 1115 R HN 0.381 nan 8.270 nan 0.000 0.430 1116 R N 0.559 120.991 120.500 -0.113 0.000 2.103 1116 R HA -0.169 4.169 4.340 -0.003 0.000 0.242 1116 R C 2.277 178.478 176.300 -0.165 0.000 1.142 1116 R CA 1.050 57.075 56.100 -0.124 0.000 0.960 1116 R CB -0.982 29.248 30.300 -0.117 0.000 0.858 1116 R HN 0.261 nan 8.270 nan 0.000 0.439 1117 L N 1.309 122.349 121.223 -0.306 0.000 2.056 1117 L HA -0.145 4.193 4.340 -0.003 0.000 0.207 1117 L C 2.283 179.098 176.870 -0.091 0.000 1.078 1117 L CA 1.764 56.438 54.840 -0.276 0.000 0.749 1117 L CB -0.417 41.303 42.059 -0.564 0.000 0.901 1117 L HN -0.034 nan 8.230 nan 0.000 0.433 1118 K N -0.322 120.047 120.400 -0.052 0.000 2.148 1118 K HA -0.123 4.196 4.320 -0.003 0.000 0.204 1118 K C 1.852 178.415 176.600 -0.062 0.000 1.050 1118 K CA 1.304 57.566 56.287 -0.042 0.000 0.942 1118 K CB -0.146 32.273 32.500 -0.135 0.000 0.724 1118 K HN 0.299 nan 8.250 nan 0.000 0.446 1119 E N -0.869 119.293 120.200 -0.063 0.000 2.358 1119 E HA 0.019 4.367 4.350 -0.003 0.000 0.195 1119 E C 0.877 177.460 176.600 -0.028 0.000 1.010 1119 E CA 1.054 57.424 56.400 -0.050 0.000 0.856 1119 E CB 0.268 29.939 29.700 -0.049 0.000 0.795 1119 E HN 0.534 nan 8.360 nan 0.000 0.504 1120 G N 1.065 109.856 108.800 -0.015 0.000 2.183 1120 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.168 1120 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.168 1120 G C 0.349 175.256 174.900 0.011 0.000 1.008 1120 G CA 0.096 45.201 45.100 0.010 0.000 0.677 1120 G HN 0.162 nan 8.290 nan 0.000 0.498 1121 T N 2.563 117.110 114.554 -0.012 0.000 2.916 1121 T HA 0.562 4.910 4.350 -0.003 0.000 0.303 1121 T C 0.383 175.084 174.700 0.001 0.000 1.025 1121 T CA 0.220 62.317 62.100 -0.005 0.000 1.142 1121 T CB 0.966 69.819 68.868 -0.025 0.000 0.947 1121 T HN 0.327 nan 8.240 nan 0.000 0.544 1122 R N 2.089 122.601 120.500 0.020 0.000 2.771 1122 R HA 0.400 4.738 4.340 -0.003 0.000 0.274 1122 R C -0.134 176.151 176.300 -0.025 0.000 0.987 1122 R CA -1.005 55.071 56.100 -0.039 0.000 0.908 1122 R CB 1.333 31.663 30.300 0.051 0.000 1.213 1122 R HN 0.622 nan 8.270 nan 0.000 0.468 1123 M N 2.349 121.793 119.600 -0.260 0.000 2.245 1123 M HA 0.023 4.502 4.480 -0.003 0.000 0.335 1123 M C 0.873 177.278 176.300 0.174 0.000 1.155 1123 M CA 1.022 56.177 55.300 -0.241 0.000 1.055 1123 M CB 0.297 32.418 32.600 -0.798 0.000 1.670 1123 M HN 0.157 nan 8.290 nan 0.000 0.447 1124 R N 1.554 122.146 120.500 0.154 0.000 2.652 1124 R HA 0.508 4.846 4.340 -0.003 0.000 0.271 1124 R C -0.052 176.291 176.300 0.073 0.000 1.129 1124 R CA -0.626 55.558 56.100 0.139 0.000 1.200 1124 R CB 0.186 30.516 30.300 0.049 0.000 1.146 1124 R HN 0.766 nan 8.270 nan 0.000 0.581 1125 A N 2.614 125.116 122.820 -0.529 0.000 2.477 1125 A HA 0.246 4.564 4.320 -0.003 0.000 0.246 1125 A C -1.817 175.616 177.584 -0.252 0.000 1.078 1125 A CA -1.089 50.478 52.037 -0.783 0.000 0.770 1125 A CB -0.364 17.979 19.000 -1.095 0.000 1.011 1125 A HN 0.449 nan 8.150 nan 0.000 0.494 1126 P HA 0.192 nan 4.420 nan 0.000 0.276 1126 P C -0.224 176.853 177.300 -0.372 0.000 1.261 1126 P CA -0.382 62.453 63.100 -0.442 0.000 0.800 1126 P CB 0.651 31.788 31.700 -0.938 0.000 1.066 1127 D N -0.534 119.579 120.400 -0.479 0.000 2.221 1127 D HA -0.144 4.495 4.640 -0.003 0.000 0.204 1127 D C 0.640 176.523 176.300 -0.695 0.000 0.982 1127 D CA 1.878 55.480 54.000 -0.664 0.000 0.857 1127 D CB -0.327 39.869 40.800 -1.008 0.000 0.934 1127 D HN 0.493 nan 8.370 nan 0.000 0.475 1128 Y N -0.729 119.458 120.300 -0.189 0.000 2.696 1128 Y HA 0.258 4.806 4.550 -0.003 0.000 0.260 1128 Y C 0.824 176.761 175.900 0.062 0.000 1.165 1128 Y CA -0.471 57.550 58.100 -0.132 0.000 1.189 1128 Y CB 0.278 38.465 38.460 -0.455 0.000 1.180 1128 Y HN -0.293 nan 8.280 nan 0.000 0.538 1129 T N 1.077 115.677 114.554 0.077 0.000 2.899 1129 T HA 0.370 4.718 4.350 -0.003 0.000 0.284 1129 T C 0.562 175.230 174.700 -0.053 0.000 1.004 1129 T CA -0.316 61.758 62.100 -0.044 0.000 1.043 1129 T CB 0.724 69.484 68.868 -0.181 0.000 1.013 1129 T HN 0.370 nan 8.240 nan 0.000 0.518 1130 T N 2.142 116.604 114.554 -0.153 0.000 2.902 1130 T HA 0.435 4.783 4.350 -0.003 0.000 0.280 1130 T C -1.854 172.812 174.700 -0.056 0.000 0.992 1130 T CA -1.682 60.385 62.100 -0.056 0.000 1.015 1130 T CB 0.885 69.729 68.868 -0.040 0.000 1.044 1130 T HN 0.306 nan 8.240 nan 0.000 0.520 1131 P HA -0.114 nan 4.420 nan 0.000 0.216 1131 P C 1.191 178.510 177.300 0.032 0.000 1.153 1131 P CA 1.208 64.334 63.100 0.044 0.000 0.858 1131 P CB 0.039 31.765 31.700 0.043 0.000 0.789 1132 E N -1.600 118.601 120.200 0.000 0.000 2.106 1132 E HA -0.113 4.236 4.350 -0.003 0.000 0.192 1132 E C 1.971 178.550 176.600 -0.035 0.000 0.984 1132 E CA 1.143 57.548 56.400 0.009 0.000 0.806 1132 E CB -0.676 29.033 29.700 0.015 0.000 0.750 1132 E HN 0.163 nan 8.360 nan 0.000 0.458 1133 M N -0.780 118.728 119.600 -0.154 0.000 2.288 1133 M HA -0.058 4.420 4.480 -0.003 0.000 0.266 1133 M C 1.939 178.117 176.300 -0.204 0.000 1.072 1133 M CA 1.082 56.205 55.300 -0.296 0.000 1.132 1133 M CB -0.586 31.553 32.600 -0.768 0.000 1.386 1133 M HN 0.189 nan 8.290 nan 0.000 0.432 1134 Y N 1.500 121.652 120.300 -0.247 0.000 2.242 1134 Y HA -0.249 4.300 4.550 -0.003 0.000 0.291 1134 Y C 2.532 178.332 175.900 -0.167 0.000 1.137 1134 Y CA 1.984 59.975 58.100 -0.180 0.000 1.181 1134 Y CB -0.512 37.890 38.460 -0.097 0.000 0.989 1134 Y HN 0.269 nan 8.280 nan 0.000 0.527 1135 Q N -0.199 119.490 119.800 -0.185 0.000 2.135 1135 Q HA -0.142 4.196 4.340 -0.003 0.000 0.204 1135 Q C 2.013 177.861 176.000 -0.254 0.000 0.981 1135 Q CA 2.609 58.272 55.803 -0.234 0.000 0.856 1135 Q CB -0.606 28.077 28.738 -0.091 0.000 0.902 1135 Q HN 0.443 nan 8.270 nan 0.000 0.425 1136 T N 0.278 114.726 114.554 -0.177 0.000 2.777 1136 T HA -0.106 4.242 4.350 -0.003 0.000 0.266 1136 T C 1.715 176.203 174.700 -0.354 0.000 1.040 1136 T CA 1.548 63.559 62.100 -0.148 0.000 1.141 1136 T CB -0.191 68.694 68.868 0.028 0.000 0.868 1136 T HN 0.303 nan 8.240 nan 0.000 0.444 1137 M N 0.641 119.916 119.600 -0.541 0.000 2.080 1137 M HA -0.051 4.427 4.480 -0.003 0.000 0.260 1137 M C 2.208 177.696 176.300 -1.354 0.000 1.068 1137 M CA 1.693 56.331 55.300 -1.105 0.000 1.109 1137 M CB -0.715 31.213 32.600 -1.120 0.000 1.342 1137 M HN 0.174 nan 8.290 nan 0.000 0.405 1138 L N -0.177 120.533 121.223 -0.855 0.000 2.042 1138 L HA -0.253 4.085 4.340 -0.003 0.000 0.210 1138 L C 2.032 178.726 176.870 -0.293 0.000 1.076 1138 L CA 1.011 55.571 54.840 -0.467 0.000 0.749 1138 L CB -0.935 40.874 42.059 -0.418 0.000 0.893 1138 L HN 0.304 nan 8.230 nan 0.000 0.432 1139 D N -0.350 119.882 120.400 -0.281 0.000 2.117 1139 D HA -0.166 4.472 4.640 -0.003 0.000 0.197 1139 D C 2.247 178.484 176.300 -0.104 0.000 0.987 1139 D CA 1.379 55.300 54.000 -0.130 0.000 0.829 1139 D CB -0.399 40.324 40.800 -0.128 0.000 0.961 1139 D HN 0.378 nan 8.370 nan 0.000 0.460 1140 C N 0.215 119.356 119.300 -0.265 0.000 2.432 1140 C HA -0.100 4.358 4.460 -0.003 0.000 0.280 1140 C C 1.645 176.556 174.990 -0.132 0.000 1.353 1140 C CA -0.238 58.658 59.018 -0.204 0.000 1.766 1140 C CB -0.969 26.599 27.740 -0.287 0.000 1.924 1140 C HN 0.427 nan 8.230 nan 0.000 0.509 1141 W N 0.662 121.747 121.300 -0.359 0.000 3.391 1141 W HA 0.256 4.914 4.660 -0.003 0.000 0.372 1141 W C 1.022 177.485 176.519 -0.093 0.000 1.171 1141 W CA -0.677 56.233 57.345 -0.726 0.000 1.862 1141 W CB -1.756 27.113 29.460 -0.985 0.000 1.048 1141 W HN 0.448 nan 8.180 nan 0.000 0.726 1142 H N 0.201 119.385 119.070 0.191 0.000 3.001 1142 H HA 0.041 4.595 4.556 -0.003 0.000 0.334 1142 H C 1.540 177.077 175.328 0.349 0.000 1.034 1142 H CA 1.579 57.750 56.048 0.205 0.000 1.420 1142 H CB 1.128 30.956 29.762 0.111 0.000 1.405 1142 H HN 0.226 nan 8.280 nan 0.000 0.593 1143 G N 3.973 112.992 108.800 0.364 0.000 2.446 1143 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 1143 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 1143 G C 0.534 175.632 174.900 0.330 0.000 1.168 1143 G CA 0.524 45.822 45.100 0.329 0.000 0.771 1143 G HN 0.597 nan 8.290 nan 0.000 0.551 1144 E N 1.208 121.689 120.200 0.468 0.000 2.180 1144 E HA 0.304 4.652 4.350 -0.003 0.000 0.283 1144 E C -1.432 175.231 176.600 0.106 0.000 1.061 1144 E CA -2.589 53.929 56.400 0.196 0.000 0.861 1144 E CB 1.539 31.298 29.700 0.099 0.000 1.056 1144 E HN -0.002 nan 8.360 nan 0.000 0.407 1145 P HA -0.201 nan 4.420 nan 0.000 0.216 1145 P C 0.947 178.255 177.300 0.013 0.000 1.153 1145 P CA 1.725 64.874 63.100 0.082 0.000 0.858 1145 P CB 0.096 31.837 31.700 0.068 0.000 0.789 1146 S N -1.624 114.063 115.700 -0.022 0.000 2.507 1146 S HA -0.116 4.352 4.470 -0.003 0.000 0.235 1146 S C 1.704 176.233 174.600 -0.118 0.000 0.988 1146 S CA 0.756 58.925 58.200 -0.051 0.000 0.944 1146 S CB -0.832 62.345 63.200 -0.039 0.000 0.762 1146 S HN 0.105 nan 8.310 nan 0.000 0.526 1147 Q N 0.713 120.376 119.800 -0.229 0.000 2.408 1147 Q HA 0.268 4.606 4.340 -0.003 0.000 0.205 1147 Q C 0.322 176.141 176.000 -0.302 0.000 0.919 1147 Q CA 0.177 55.726 55.803 -0.424 0.000 0.932 1147 Q CB 0.093 28.197 28.738 -1.056 0.000 1.058 1147 Q HN 0.640 nan 8.270 nan 0.000 0.517 1148 R N 1.891 122.315 120.500 -0.127 0.000 2.641 1148 R HA 0.165 4.503 4.340 -0.003 0.000 0.269 1148 R C -2.153 174.101 176.300 -0.075 0.000 1.074 1148 R CA -1.479 54.604 56.100 -0.029 0.000 1.133 1148 R CB -0.367 29.962 30.300 0.050 0.000 1.029 1148 R HN -0.035 nan 8.270 nan 0.000 0.488 1149 P HA -0.037 nan 4.420 nan 0.000 0.269 1149 P C -0.196 177.009 177.300 -0.158 0.000 1.215 1149 P CA -0.131 62.908 63.100 -0.101 0.000 0.780 1149 P CB 0.466 32.114 31.700 -0.086 0.000 0.898 1150 T N -1.265 113.216 114.554 -0.122 0.000 2.788 1150 T HA 0.218 4.567 4.350 -0.003 0.000 0.287 1150 T C 0.976 175.576 174.700 -0.167 0.000 1.007 1150 T CA -0.156 61.860 62.100 -0.140 0.000 1.005 1150 T CB 0.002 68.850 68.868 -0.033 0.000 1.012 1150 T HN 0.073 nan 8.240 nan 0.000 0.530 1151 F N 0.458 120.380 119.950 -0.047 0.000 2.234 1151 F HA 0.033 4.558 4.527 -0.003 0.000 0.299 1151 F C 3.023 178.782 175.800 -0.068 0.000 1.087 1151 F CA 1.057 58.990 58.000 -0.111 0.000 1.340 1151 F CB -0.868 38.043 39.000 -0.149 0.000 1.031 1151 F HN 0.557 nan 8.300 nan 0.000 0.500 1152 S N -0.218 115.565 115.700 0.139 0.000 2.356 1152 S HA -0.206 4.262 4.470 -0.003 0.000 0.223 1152 S C 1.915 176.570 174.600 0.092 0.000 1.032 1152 S CA 1.491 59.749 58.200 0.098 0.000 1.005 1152 S CB -0.361 62.885 63.200 0.075 0.000 0.867 1152 S HN 0.447 nan 8.310 nan 0.000 0.449 1153 E N 0.837 121.075 120.200 0.063 0.000 2.110 1153 E HA -0.096 4.252 4.350 -0.003 0.000 0.193 1153 E C 2.026 178.695 176.600 0.114 0.000 0.988 1153 E CA 0.875 57.313 56.400 0.063 0.000 0.804 1153 E CB -0.274 29.434 29.700 0.012 0.000 0.745 1153 E HN 0.391 nan 8.360 nan 0.000 0.458 1154 L N 0.346 121.630 121.223 0.103 0.000 2.056 1154 L HA -0.180 4.159 4.340 -0.003 0.000 0.207 1154 L C 2.424 179.435 176.870 0.236 0.000 1.078 1154 L CA 0.666 55.612 54.840 0.177 0.000 0.749 1154 L CB -0.304 41.818 42.059 0.105 0.000 0.901 1154 L HN 0.048 nan 8.230 nan 0.000 0.433 1155 V N -0.278 119.748 119.914 0.186 0.000 2.287 1155 V HA -0.303 3.815 4.120 -0.003 0.000 0.248 1155 V C 2.427 178.719 176.094 0.330 0.000 1.053 1155 V CA 1.833 64.270 62.300 0.228 0.000 1.027 1155 V CB -0.492 31.389 31.823 0.096 0.000 0.646 1155 V HN 0.461 nan 8.190 nan 0.000 0.447 1156 E N -0.490 119.848 120.200 0.230 0.000 2.023 1156 E HA -0.301 4.047 4.350 -0.003 0.000 0.196 1156 E C 2.243 178.970 176.600 0.212 0.000 1.003 1156 E CA 1.894 58.414 56.400 0.200 0.000 0.809 1156 E CB -0.303 29.485 29.700 0.148 0.000 0.755 1156 E HN 0.729 nan 8.360 nan 0.000 0.449 1157 H N 0.767 119.904 119.070 0.113 0.000 2.353 1157 H HA -0.044 4.510 4.556 -0.003 0.000 0.300 1157 H C 2.019 177.404 175.328 0.096 0.000 1.090 1157 H CA 1.426 57.524 56.048 0.084 0.000 1.327 1157 H CB -0.259 29.544 29.762 0.069 0.000 1.383 1157 H HN 0.040 nan 8.280 nan 0.000 0.508 1158 L N -0.785 120.477 121.223 0.066 0.000 2.156 1158 L HA -0.012 4.327 4.340 -0.003 0.000 0.208 1158 L C 2.802 179.622 176.870 -0.084 0.000 1.095 1158 L CA 0.906 55.761 54.840 0.025 0.000 0.770 1158 L CB -0.691 41.564 42.059 0.326 0.000 0.914 1158 L HN 0.464 nan 8.230 nan 0.000 0.439 1159 G N 0.140 108.912 108.800 -0.047 0.000 2.442 1159 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.219 1159 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.219 1159 G C 1.381 176.139 174.900 -0.237 0.000 1.141 1159 G CA 0.762 45.637 45.100 -0.374 0.000 0.763 1159 G HN 0.328 nan 8.290 nan 0.000 0.554 1160 N N 0.411 119.043 118.700 -0.113 0.000 2.216 1160 N HA 0.015 4.753 4.740 -0.003 0.000 0.183 1160 N C 2.255 177.693 175.510 -0.119 0.000 1.017 1160 N CA 0.471 53.471 53.050 -0.083 0.000 0.861 1160 N CB -0.293 38.192 38.487 -0.003 0.000 0.986 1160 N HN 0.291 nan 8.380 nan 0.000 0.428 1161 L N 0.058 121.168 121.223 -0.190 0.000 2.093 1161 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 1161 L C 2.125 178.912 176.870 -0.139 0.000 1.085 1161 L CA 0.538 55.277 54.840 -0.168 0.000 0.755 1161 L CB -0.340 41.583 42.059 -0.227 0.000 0.904 1161 L HN 0.132 nan 8.230 nan 0.000 0.435 1162 L N 0.537 121.646 121.223 -0.190 0.000 2.005 1162 L HA -0.221 4.117 4.340 -0.003 0.000 0.207 1162 L C 2.952 179.727 176.870 -0.159 0.000 1.072 1162 L CA 2.566 57.283 54.840 -0.204 0.000 0.744 1162 L CB -1.130 40.725 42.059 -0.340 0.000 0.895 1162 L HN 0.303 nan 8.230 nan 0.000 0.433 1163 Q N -0.952 118.756 119.800 -0.154 0.000 2.291 1163 Q HA 0.014 4.352 4.340 -0.003 0.000 0.205 1163 Q C 2.204 178.174 176.000 -0.050 0.000 0.970 1163 Q CA 1.654 57.398 55.803 -0.098 0.000 0.876 1163 Q CB -1.174 27.509 28.738 -0.091 0.000 0.935 1163 Q HN 0.710 nan 8.270 nan 0.000 0.455 1164 A N 0.858 123.653 122.820 -0.041 0.000 1.898 1164 A HA -0.116 4.202 4.320 -0.003 0.000 0.214 1164 A C 2.133 179.753 177.584 0.059 0.000 1.183 1164 A CA 1.210 53.251 52.037 0.007 0.000 0.622 1164 A CB -0.311 18.694 19.000 0.009 0.000 0.824 1164 A HN 0.668 nan 8.150 nan 0.000 0.444 1165 N N 0.268 118.986 118.700 0.031 0.000 2.149 1165 N HA -0.094 4.644 4.740 -0.003 0.000 0.188 1165 N C 0.996 176.555 175.510 0.081 0.000 1.019 1165 N CA 0.979 54.061 53.050 0.053 0.000 0.857 1165 N CB -0.138 38.250 38.487 -0.165 0.000 0.997 1165 N HN 0.499 nan 8.380 nan 0.000 0.426 1166 A N 0.000 122.820 122.820 -0.000 0.000 2.254 1166 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 1166 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1166 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 1166 A HN 0.000 nan 8.150 nan 0.000 0.486