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 2oh4_1_A DATA FIRST_RESID 814 DATA SEQUENCE HCERLPYDAS KWEFPRDRLN LGKPLGRGAF GQVIEADAFG IDKTATCRTV DATA SEQUENCE AVKMLKEGAT HSEHRALMSE LKILIHIGHH LNVVNLLGAC TKPGGPLMVI DATA SEQUENCE VEFCKFGNLS TYLRSKRNEF VPYXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX YKDFLTLEHL ICYSFQVAKG DATA SEQUENCE MEFLASRKCI HRDLAARNIL LSEKNVVKIC DFGLARDIXK DPDXVRKGDA DATA SEQUENCE RLPLKWMAPE TIFDRVYTIQ SDVWSFGVLL WEIFSLGASP YPGVKIDEEF DATA SEQUENCE CRRLKEGTRM RAPDYTTPEM YQTMLDCWHG EPSQRPTFSE LVEHLGNLLQ DATA SEQUENCE ANAQQD 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 0.000 175.254 175.328 -0.123 0.000 0.993 814 H CA 0.000 55.933 56.048 -0.191 0.000 1.023 814 H CB 0.000 29.674 29.762 -0.147 0.000 1.292 815 C N 0.026 119.275 119.300 -0.085 0.000 3.336 815 C HA 0.635 5.092 4.460 -0.005 0.000 0.339 815 C C 1.564 176.524 174.990 -0.051 0.000 1.468 815 C CA 0.544 59.521 59.018 -0.068 0.000 1.287 815 C CB 1.479 29.186 27.740 -0.055 0.000 1.682 815 C HN 1.433 nan 8.230 nan 0.000 0.451 816 E N 0.919 121.087 120.200 -0.053 0.000 2.273 816 E HA -0.210 4.137 4.350 -0.005 0.000 0.198 816 E C 1.801 178.392 176.600 -0.014 0.000 1.002 816 E CA 2.329 58.701 56.400 -0.047 0.000 0.828 816 E CB -0.749 28.920 29.700 -0.052 0.000 0.747 816 E HN 0.981 nan 8.360 nan 0.000 0.491 817 R N 1.331 121.830 120.500 -0.003 0.000 2.275 817 R HA 0.264 4.602 4.340 -0.005 0.000 0.199 817 R C 1.835 178.153 176.300 0.029 0.000 0.989 817 R CA 0.596 56.706 56.100 0.018 0.000 1.016 817 R CB -1.109 29.200 30.300 0.016 0.000 0.918 817 R HN 0.207 nan 8.270 nan 0.000 0.473 818 L N 1.669 122.907 121.223 0.024 0.000 2.492 818 L HA 0.148 4.485 4.340 -0.005 0.000 0.280 818 L C -1.629 175.291 176.870 0.084 0.000 1.240 818 L CA -1.678 53.189 54.840 0.046 0.000 0.831 818 L CB 0.563 42.645 42.059 0.040 0.000 1.100 818 L HN 0.240 nan 8.230 nan 0.000 0.505 819 P HA 0.016 nan 4.420 nan 0.000 0.274 819 P C -1.575 175.848 177.300 0.205 0.000 1.237 819 P CA -0.025 63.153 63.100 0.131 0.000 0.793 819 P CB 0.609 32.369 31.700 0.100 0.000 0.977 820 Y N 0.879 121.228 120.300 0.081 0.000 2.329 820 Y HA 0.278 4.825 4.550 -0.005 0.000 0.328 820 Y C -0.695 175.300 175.900 0.157 0.000 0.992 820 Y CA -1.079 57.089 58.100 0.113 0.000 1.151 820 Y CB 1.073 39.583 38.460 0.083 0.000 1.150 820 Y HN 0.213 nan 8.280 nan 0.000 0.450 821 D N 5.277 125.538 120.400 -0.231 0.000 2.453 821 D HA 0.260 4.897 4.640 -0.005 0.000 0.223 821 D C 0.896 176.921 176.300 -0.458 0.000 1.183 821 D CA 0.560 54.432 54.000 -0.213 0.000 0.933 821 D CB 1.157 41.920 40.800 -0.060 0.000 1.038 821 D HN 0.812 nan 8.370 nan 0.000 0.513 822 A N 3.019 125.588 122.820 -0.418 0.000 1.978 822 A HA -0.181 4.137 4.320 -0.005 0.000 0.220 822 A C 2.219 179.725 177.584 -0.130 0.000 1.170 822 A CA 1.636 53.520 52.037 -0.256 0.000 0.636 822 A CB -0.333 18.691 19.000 0.041 0.000 0.810 822 A HN 0.532 nan 8.150 nan 0.000 0.448 823 S N -0.629 114.993 115.700 -0.130 0.000 2.370 823 S HA -0.224 4.243 4.470 -0.005 0.000 0.226 823 S C 2.101 176.587 174.600 -0.190 0.000 1.033 823 S CA 2.060 60.189 58.200 -0.118 0.000 1.011 823 S CB -0.270 62.865 63.200 -0.107 0.000 0.852 823 S HN 0.651 nan 8.310 nan 0.000 0.457 824 K N -1.431 118.777 120.400 -0.319 0.000 2.116 824 K HA -0.027 4.290 4.320 -0.005 0.000 0.203 824 K C 1.434 177.634 176.600 -0.667 0.000 1.052 824 K CA 1.345 57.273 56.287 -0.599 0.000 0.952 824 K CB -0.114 31.851 32.500 -0.892 0.000 0.729 824 K HN 0.548 nan 8.250 nan 0.000 0.446 825 W N 0.487 121.728 121.300 -0.097 0.000 2.901 825 W HA 0.209 4.866 4.660 -0.005 0.000 0.281 825 W C 0.045 176.653 176.519 0.148 0.000 1.167 825 W CA -0.781 56.577 57.345 0.020 0.000 1.506 825 W CB 0.486 29.971 29.460 0.043 0.000 0.985 825 W HN -0.073 nan 8.180 nan 0.000 0.590 826 E N 1.369 121.753 120.200 0.308 0.000 2.344 826 E HA 0.141 4.488 4.350 -0.005 0.000 0.270 826 E C -1.224 175.551 176.600 0.291 0.000 1.021 826 E CA -0.174 56.428 56.400 0.336 0.000 0.887 826 E CB 0.214 30.069 29.700 0.258 0.000 0.997 826 E HN -0.068 nan 8.360 nan 0.000 0.429 827 F N 5.806 125.844 119.950 0.146 0.000 2.507 827 F HA 0.510 5.034 4.527 -0.006 0.000 0.325 827 F C -2.269 173.582 175.800 0.085 0.000 1.116 827 F CA -2.787 55.272 58.000 0.098 0.000 0.930 827 F CB 1.604 40.664 39.000 0.099 0.000 1.146 827 F HN 0.402 nan 8.300 nan 0.000 0.447 828 P HA 0.202 nan 4.420 nan 0.000 0.267 828 P C 0.196 177.361 177.300 -0.226 0.000 1.209 828 P CA 0.075 62.967 63.100 -0.348 0.000 0.763 828 P CB 0.633 32.095 31.700 -0.396 0.000 0.816 829 R N 2.458 122.939 120.500 -0.031 0.000 2.159 829 R HA -0.146 4.191 4.340 -0.005 0.000 0.237 829 R C 1.164 177.479 176.300 0.026 0.000 1.131 829 R CA 1.666 57.794 56.100 0.046 0.000 0.982 829 R CB -0.417 29.912 30.300 0.048 0.000 0.868 829 R HN 0.620 nan 8.270 nan 0.000 0.453 830 D N -0.108 120.277 120.400 -0.024 0.000 2.363 830 D HA -0.111 4.526 4.640 -0.005 0.000 0.226 830 D C 0.982 177.281 176.300 -0.003 0.000 1.020 830 D CA 0.615 54.607 54.000 -0.013 0.000 0.892 830 D CB -0.075 40.710 40.800 -0.025 0.000 0.900 830 D HN 0.097 nan 8.370 nan 0.000 0.531 831 R N -0.720 119.767 120.500 -0.023 0.000 2.507 831 R HA 0.299 4.636 4.340 -0.005 0.000 0.298 831 R C -0.581 175.914 176.300 0.324 0.000 0.999 831 R CA -0.509 55.646 56.100 0.092 0.000 1.082 831 R CB 0.441 30.698 30.300 -0.071 0.000 1.246 831 R HN 0.042 nan 8.270 nan 0.000 0.553 832 L N 1.181 122.554 121.223 0.251 0.000 2.325 832 L HA 0.369 4.706 4.340 -0.005 0.000 0.281 832 L C -1.025 175.920 176.870 0.124 0.000 1.004 832 L CA -0.729 54.257 54.840 0.243 0.000 0.823 832 L CB 1.485 43.698 42.059 0.257 0.000 1.236 832 L HN -0.084 nan 8.230 nan 0.000 0.415 833 N N 5.449 124.205 118.700 0.093 0.000 2.501 833 N HA 0.325 5.062 4.740 -0.005 0.000 0.245 833 N C -1.002 174.523 175.510 0.026 0.000 0.974 833 N CA -0.345 52.734 53.050 0.048 0.000 0.941 833 N CB 0.721 39.229 38.487 0.036 0.000 1.122 833 N HN 0.575 nan 8.380 nan 0.000 0.507 834 L N 2.111 123.347 121.223 0.023 0.000 2.416 834 L HA 0.361 4.698 4.340 -0.005 0.000 0.272 834 L C 1.465 178.331 176.870 -0.006 0.000 1.161 834 L CA -0.254 54.592 54.840 0.009 0.000 0.845 834 L CB 0.802 42.871 42.059 0.016 0.000 1.119 834 L HN 0.543 nan 8.230 nan 0.000 0.464 835 G N 2.867 111.654 108.800 -0.022 0.000 3.341 835 G HA2 0.307 4.264 3.960 -0.005 0.000 0.177 835 G HA3 0.307 4.264 3.960 -0.005 0.000 0.177 835 G C -0.746 174.142 174.900 -0.021 0.000 1.236 835 G CA -0.492 44.590 45.100 -0.031 0.000 0.888 835 G HN 0.598 nan 8.290 nan 0.000 0.644 836 K N 0.857 121.241 120.400 -0.026 0.000 2.118 836 K HA 0.477 4.794 4.320 -0.005 0.000 0.264 836 K C -2.793 173.811 176.600 0.006 0.000 1.000 836 K CA -1.413 54.870 56.287 -0.008 0.000 0.929 836 K CB 1.669 34.165 32.500 -0.007 0.000 1.021 836 K HN 0.029 nan 8.250 nan 0.000 0.463 837 P HA 0.025 nan 4.420 nan 0.000 0.268 837 P C -0.105 177.224 177.300 0.049 0.000 1.205 837 P CA -0.131 62.987 63.100 0.030 0.000 0.771 837 P CB 0.521 32.236 31.700 0.024 0.000 0.858 838 L N 0.778 122.046 121.223 0.075 0.000 2.575 838 L HA 0.420 4.757 4.340 -0.005 0.000 0.228 838 L C 1.061 177.981 176.870 0.083 0.000 1.075 838 L CA 0.410 55.316 54.840 0.111 0.000 0.867 838 L CB 0.135 42.304 42.059 0.183 0.000 1.097 838 L HN 0.559 nan 8.230 nan 0.000 0.485 839 G N 0.113 108.953 108.800 0.067 0.000 2.596 839 G HA2 0.501 4.458 3.960 -0.005 0.000 0.296 839 G HA3 0.501 4.458 3.960 -0.005 0.000 0.296 839 G C -1.853 173.068 174.900 0.034 0.000 1.513 839 G CA -0.558 44.563 45.100 0.035 0.000 0.851 839 G HN -0.090 nan 8.290 nan 0.000 0.548 840 R N 0.501 121.006 120.500 0.009 0.000 2.548 840 R HA 0.684 5.021 4.340 -0.005 0.000 0.280 840 R C -0.142 176.157 176.300 -0.002 0.000 1.061 840 R CA -0.178 55.928 56.100 0.010 0.000 0.915 840 R CB 1.819 32.124 30.300 0.008 0.000 1.210 840 R HN 1.092 nan 8.270 nan 0.000 0.442 841 G N 0.511 109.313 108.800 0.003 0.000 3.105 841 G HA2 0.523 4.480 3.960 -0.005 0.000 0.277 841 G HA3 0.523 4.480 3.960 -0.005 0.000 0.277 841 G C 0.143 175.043 174.900 -0.001 0.000 1.375 841 G CA -0.105 44.993 45.100 -0.003 0.000 0.962 841 G HN 0.614 nan 8.290 nan 0.000 0.541 842 A N -1.699 121.119 122.820 -0.004 0.000 2.015 842 A HA 0.404 4.721 4.320 -0.005 0.000 0.219 842 A C 1.262 178.845 177.584 -0.002 0.000 1.163 842 A CA 2.046 54.081 52.037 -0.003 0.000 0.646 842 A CB -0.714 18.283 19.000 -0.004 0.000 0.806 842 A HN 1.715 nan 8.150 nan 0.000 0.448 843 F N -0.169 119.779 119.950 -0.003 0.000 2.471 843 F HA 0.554 5.078 4.527 -0.005 0.000 0.318 843 F C 0.634 176.431 175.800 -0.005 0.000 1.308 843 F CA -0.192 57.804 58.000 -0.006 0.000 1.162 843 F CB -0.307 38.685 39.000 -0.013 0.000 1.383 843 F HN 1.098 nan 8.300 nan 0.000 0.552 844 G N 0.922 109.722 108.800 0.001 0.000 2.406 844 G HA2 0.480 4.438 3.960 -0.005 0.000 0.680 844 G HA3 0.480 4.438 3.960 -0.005 0.000 0.680 844 G C -1.208 173.701 174.900 0.015 0.000 1.338 844 G CA -0.274 44.828 45.100 0.003 0.000 0.941 844 G HN 1.873 nan 8.290 nan 0.000 0.633 845 Q N -1.555 118.256 119.800 0.019 0.000 2.456 845 Q HA 0.806 5.143 4.340 -0.005 0.000 0.284 845 Q C -1.358 174.666 176.000 0.041 0.000 1.061 845 Q CA -1.231 54.590 55.803 0.030 0.000 0.799 845 Q CB 2.779 31.532 28.738 0.024 0.000 1.445 845 Q HN 0.985 nan 8.270 nan 0.000 0.411 846 V N 2.203 122.153 119.914 0.060 0.000 2.540 846 V HA 0.543 4.661 4.120 -0.005 0.000 0.302 846 V C -0.698 175.436 176.094 0.067 0.000 1.035 846 V CA -0.724 61.619 62.300 0.072 0.000 0.873 846 V CB 1.662 33.557 31.823 0.120 0.000 0.992 846 V HN 0.679 nan 8.190 nan 0.000 0.428 847 I N 2.648 123.250 120.570 0.052 0.000 2.569 847 I HA 0.466 4.633 4.170 -0.005 0.000 0.296 847 I C 0.179 176.311 176.117 0.025 0.000 1.028 847 I CA -0.713 60.608 61.300 0.036 0.000 1.082 847 I CB 1.959 39.972 38.000 0.021 0.000 1.264 847 I HN 0.751 nan 8.210 nan 0.000 0.429 848 E N 3.460 123.657 120.200 -0.005 0.000 2.373 848 E HA 0.569 4.916 4.350 -0.005 0.000 0.267 848 E C -0.951 175.593 176.600 -0.093 0.000 1.032 848 E CA -0.254 56.089 56.400 -0.096 0.000 0.889 848 E CB 1.216 30.797 29.700 -0.197 0.000 0.984 848 E HN 0.789 nan 8.360 nan 0.000 0.425 849 A N 3.986 126.736 122.820 -0.117 0.000 2.587 849 A HA 0.408 4.725 4.320 -0.005 0.000 0.293 849 A C -1.637 175.898 177.584 -0.082 0.000 1.087 849 A CA -0.905 51.092 52.037 -0.068 0.000 0.692 849 A CB 1.610 20.600 19.000 -0.016 0.000 1.291 849 A HN 0.644 nan 8.150 nan 0.000 0.407 850 D N 1.116 121.498 120.400 -0.030 0.000 2.303 850 D HA 0.579 5.216 4.640 -0.005 0.000 0.236 850 D C -0.340 176.000 176.300 0.067 0.000 1.068 850 D CA 0.318 54.317 54.000 -0.001 0.000 0.830 850 D CB 1.828 42.635 40.800 0.012 0.000 1.109 850 D HN 0.767 nan 8.370 nan 0.000 0.496 851 A N 2.450 125.307 122.820 0.062 0.000 2.318 851 A HA 0.508 4.825 4.320 -0.005 0.000 0.317 851 A C -1.031 176.686 177.584 0.223 0.000 1.159 851 A CA -0.755 51.360 52.037 0.130 0.000 0.799 851 A CB 0.696 19.598 19.000 -0.163 0.000 1.194 851 A HN 0.446 nan 8.150 nan 0.000 0.479 852 F N 2.936 123.029 119.950 0.238 0.000 2.411 852 F HA 0.512 5.039 4.527 -0.000 0.000 0.355 852 F C 1.168 177.123 175.800 0.259 0.000 1.117 852 F CA 0.513 58.620 58.000 0.178 0.000 1.139 852 F CB 1.041 40.111 39.000 0.117 0.000 1.120 852 F HN 1.218 nan 8.300 nan 0.000 0.493 853 G N 5.889 114.315 108.800 -0.624 0.000 2.198 853 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.260 853 G HA3 -0.358 3.599 3.960 -0.005 0.000 0.260 853 G C 0.948 175.810 174.900 -0.064 0.000 1.025 853 G CA 0.524 45.304 45.100 -0.533 0.000 0.769 853 G HN 0.871 nan 8.290 nan 0.000 0.507 854 I N 0.226 120.769 120.570 -0.046 0.000 2.493 854 I HA -0.001 4.166 4.170 -0.005 0.000 0.254 854 I C 1.733 177.801 176.117 -0.083 0.000 1.160 854 I CA 1.864 63.093 61.300 -0.119 0.000 1.445 854 I CB 0.149 37.846 38.000 -0.505 0.000 1.086 854 I HN 0.307 nan 8.210 nan 0.000 0.433 855 D N -0.504 119.838 120.400 -0.098 0.000 2.615 855 D HA 0.098 4.735 4.640 -0.005 0.000 0.236 855 D C 0.792 177.039 176.300 -0.088 0.000 1.233 855 D CA -0.270 53.678 54.000 -0.086 0.000 0.829 855 D CB 0.036 40.788 40.800 -0.080 0.000 1.024 855 D HN 0.273 nan 8.370 nan 0.000 0.490 856 K N -1.497 118.851 120.400 -0.086 0.000 3.483 856 K HA -0.218 4.099 4.320 -0.005 0.000 0.288 856 K C 0.612 177.147 176.600 -0.109 0.000 0.894 856 K CA 1.756 57.990 56.287 -0.088 0.000 1.245 856 K CB -2.367 30.088 32.500 -0.075 0.000 1.368 856 K HN 0.547 nan 8.250 nan 0.000 0.477 857 T N -1.132 113.352 114.554 -0.118 0.000 2.766 857 T HA 0.486 4.833 4.350 -0.005 0.000 0.295 857 T C 0.794 175.378 174.700 -0.192 0.000 1.024 857 T CA -0.114 61.919 62.100 -0.112 0.000 1.018 857 T CB 1.455 70.275 68.868 -0.079 0.000 1.002 857 T HN 0.310 nan 8.240 nan 0.000 0.532 858 A N 1.683 124.431 122.820 -0.120 0.000 3.019 858 A HA 0.467 4.785 4.320 -0.005 0.000 0.262 858 A C 0.939 178.519 177.584 -0.007 0.000 1.509 858 A CA -0.469 51.511 52.037 -0.094 0.000 1.159 858 A CB -1.499 17.561 19.000 0.100 0.000 1.042 858 A HN 1.046 nan 8.150 nan 0.000 0.641 859 T N -3.258 111.200 114.554 -0.160 0.000 2.885 859 T HA 0.482 4.830 4.350 -0.005 0.000 0.285 859 T C -0.330 174.401 174.700 0.051 0.000 1.019 859 T CA -0.780 61.325 62.100 0.007 0.000 1.010 859 T CB 1.170 70.030 68.868 -0.015 0.000 1.022 859 T HN 0.186 nan 8.240 nan 0.000 0.466 860 C N 2.438 121.852 119.300 0.191 0.000 2.394 860 C HA 0.776 5.233 4.460 -0.005 0.000 0.362 860 C C 0.831 175.862 174.990 0.069 0.000 1.268 860 C CA -0.758 58.371 59.018 0.185 0.000 1.828 860 C CB -0.760 27.085 27.740 0.175 0.000 2.442 860 C HN 0.912 nan 8.230 nan 0.000 0.549 861 R N 2.447 122.967 120.500 0.032 0.000 2.562 861 R HA 0.568 4.905 4.340 -0.005 0.000 0.298 861 R C -0.396 175.886 176.300 -0.031 0.000 0.961 861 R CA -0.300 55.797 56.100 -0.006 0.000 0.881 861 R CB 1.340 31.621 30.300 -0.031 0.000 1.159 861 R HN 0.868 nan 8.270 nan 0.000 0.450 862 T N 3.572 118.095 114.554 -0.053 0.000 2.814 862 T HA 0.387 4.734 4.350 -0.005 0.000 0.297 862 T C 0.313 174.962 174.700 -0.085 0.000 0.956 862 T CA 0.122 62.134 62.100 -0.146 0.000 1.123 862 T CB 0.464 69.151 68.868 -0.302 0.000 0.902 862 T HN 0.760 nan 8.240 nan 0.000 0.528 863 V N 0.123 119.976 119.914 -0.102 0.000 3.141 863 V HA 1.017 5.134 4.120 -0.005 0.000 0.312 863 V C -0.559 175.546 176.094 0.017 0.000 1.157 863 V CA -1.651 60.647 62.300 -0.004 0.000 1.041 863 V CB 1.743 33.533 31.823 -0.054 0.000 1.071 863 V HN 0.943 nan 8.190 nan 0.000 0.441 864 A N 1.207 124.087 122.820 0.099 0.000 2.318 864 A HA 0.843 5.160 4.320 -0.005 0.000 0.324 864 A C -0.673 176.935 177.584 0.040 0.000 1.170 864 A CA -0.642 51.459 52.037 0.107 0.000 0.810 864 A CB 1.344 20.450 19.000 0.176 0.000 1.198 864 A HN 1.379 nan 8.150 nan 0.000 0.484 865 V N 3.039 122.972 119.914 0.032 0.000 2.378 865 V HA 0.336 4.453 4.120 -0.005 0.000 0.288 865 V C 0.177 176.284 176.094 0.020 0.000 1.016 865 V CA -0.652 61.659 62.300 0.018 0.000 0.840 865 V CB 1.291 33.127 31.823 0.021 0.000 0.994 865 V HN 0.921 nan 8.190 nan 0.000 0.431 866 K N 6.662 127.065 120.400 0.004 0.000 2.258 866 K HA 0.770 5.087 4.320 -0.005 0.000 0.284 866 K C -0.361 176.232 176.600 -0.012 0.000 1.051 866 K CA -0.349 55.938 56.287 -0.001 0.000 0.923 866 K CB 0.754 33.242 32.500 -0.020 0.000 1.046 866 K HN 0.850 nan 8.250 nan 0.000 0.474 867 M N 2.198 121.796 119.600 -0.005 0.000 2.755 867 M HA 0.406 4.883 4.480 -0.005 0.000 0.273 867 M C -1.341 174.954 176.300 -0.007 0.000 1.278 867 M CA -1.183 54.111 55.300 -0.010 0.000 0.819 867 M CB 0.996 33.599 32.600 0.006 0.000 1.694 867 M HN 0.252 nan 8.290 nan 0.000 0.460 868 L N 1.448 122.669 121.223 -0.005 0.000 2.439 868 L HA 0.474 4.812 4.340 -0.005 0.000 0.261 868 L C 0.162 177.040 176.870 0.013 0.000 1.153 868 L CA -0.719 54.123 54.840 0.004 0.000 0.808 868 L CB 0.584 42.654 42.059 0.018 0.000 1.126 868 L HN 0.667 nan 8.230 nan 0.000 0.460 869 K N 0.526 120.934 120.400 0.013 0.000 2.090 869 K HA 0.213 4.530 4.320 -0.005 0.000 0.250 869 K C -0.427 176.185 176.600 0.018 0.000 1.004 869 K CA -0.793 55.503 56.287 0.015 0.000 0.919 869 K CB 0.749 33.256 32.500 0.012 0.000 1.045 869 K HN 0.394 nan 8.250 nan 0.000 0.471 870 E N 0.110 120.320 120.200 0.017 0.000 2.465 870 E HA 0.038 4.385 4.350 -0.005 0.000 0.260 870 E C 0.494 177.104 176.600 0.017 0.000 0.980 870 E CA 1.299 57.709 56.400 0.017 0.000 0.927 870 E CB 0.059 29.767 29.700 0.014 0.000 0.934 870 E HN 0.692 nan 8.360 nan 0.000 0.459 871 G N 2.525 111.337 108.800 0.019 0.000 2.132 871 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.234 871 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.234 871 G C 0.283 175.197 174.900 0.023 0.000 0.989 871 G CA -0.044 45.067 45.100 0.018 0.000 0.676 871 G HN 0.917 nan 8.290 nan 0.000 0.522 872 A N 0.534 123.372 122.820 0.030 0.000 2.477 872 A HA 0.666 4.983 4.320 -0.005 0.000 0.246 872 A C 1.155 178.767 177.584 0.048 0.000 1.078 872 A CA 1.230 53.289 52.037 0.037 0.000 0.770 872 A CB 0.176 19.204 19.000 0.046 0.000 1.011 872 A HN 1.806 nan 8.150 nan 0.000 0.494 873 T N -0.577 114.006 114.554 0.048 0.000 2.824 873 T HA 0.272 4.619 4.350 -0.005 0.000 0.277 873 T C 1.117 175.876 174.700 0.099 0.000 0.975 873 T CA 0.595 62.734 62.100 0.065 0.000 0.966 873 T CB 0.344 69.246 68.868 0.055 0.000 1.054 873 T HN 0.761 nan 8.240 nan 0.000 0.533 874 H N 0.241 119.320 119.070 0.015 0.000 2.353 874 H HA -0.097 4.456 4.556 -0.005 0.000 0.298 874 H C 2.429 177.789 175.328 0.052 0.000 1.103 874 H CA 2.562 58.622 56.048 0.019 0.000 1.293 874 H CB -0.621 29.137 29.762 -0.007 0.000 1.372 874 H HN 0.620 nan 8.280 nan 0.000 0.501 875 S N -0.583 115.068 115.700 -0.083 0.000 2.383 875 S HA -0.184 4.283 4.470 -0.005 0.000 0.229 875 S C 1.992 176.530 174.600 -0.103 0.000 1.030 875 S CA 1.667 59.786 58.200 -0.134 0.000 1.002 875 S CB -0.211 62.968 63.200 -0.035 0.000 0.829 875 S HN 0.683 nan 8.310 nan 0.000 0.467 876 E N -0.320 119.856 120.200 -0.039 0.000 2.047 876 E HA -0.147 4.200 4.350 -0.005 0.000 0.191 876 E C 2.141 178.722 176.600 -0.032 0.000 0.987 876 E CA 1.097 57.481 56.400 -0.027 0.000 0.799 876 E CB -0.337 29.364 29.700 0.002 0.000 0.752 876 E HN 0.603 nan 8.360 nan 0.000 0.449 877 H N 1.340 120.356 119.070 -0.090 0.000 2.319 877 H HA -0.139 4.414 4.556 -0.005 0.000 0.299 877 H C 2.297 177.547 175.328 -0.130 0.000 1.092 877 H CA 2.094 58.090 56.048 -0.087 0.000 1.302 877 H CB 0.108 29.841 29.762 -0.047 0.000 1.373 877 H HN 0.003 nan 8.280 nan 0.000 0.497 878 R N 0.498 120.950 120.500 -0.079 0.000 2.083 878 R HA -0.134 4.203 4.340 -0.005 0.000 0.237 878 R C 2.534 178.747 176.300 -0.144 0.000 1.137 878 R CA 1.676 57.688 56.100 -0.146 0.000 0.951 878 R CB -0.435 29.692 30.300 -0.289 0.000 0.851 878 R HN 0.317 nan 8.270 nan 0.000 0.434 879 A N 0.909 123.649 122.820 -0.134 0.000 1.908 879 A HA -0.168 4.149 4.320 -0.005 0.000 0.218 879 A C 2.062 179.567 177.584 -0.132 0.000 1.181 879 A CA 1.460 53.428 52.037 -0.115 0.000 0.627 879 A CB -0.636 18.310 19.000 -0.090 0.000 0.818 879 A HN 0.414 nan 8.150 nan 0.000 0.445 880 L N -1.606 119.520 121.223 -0.163 0.000 2.109 880 L HA -0.022 4.316 4.340 -0.005 0.000 0.207 880 L C 2.367 179.109 176.870 -0.214 0.000 1.086 880 L CA 2.347 57.079 54.840 -0.181 0.000 0.760 880 L CB -0.518 41.423 42.059 -0.196 0.000 0.910 880 L HN 0.403 nan 8.230 nan 0.000 0.437 881 M N -1.216 118.224 119.600 -0.266 0.000 2.117 881 M HA -0.174 4.303 4.480 -0.005 0.000 0.262 881 M C 2.566 178.769 176.300 -0.162 0.000 1.065 881 M CA 1.914 57.072 55.300 -0.236 0.000 1.114 881 M CB -0.579 31.892 32.600 -0.214 0.000 1.361 881 M HN 0.388 nan 8.290 nan 0.000 0.408 882 S N -0.405 115.214 115.700 -0.136 0.000 2.370 882 S HA -0.241 4.226 4.470 -0.005 0.000 0.226 882 S C 1.976 176.508 174.600 -0.114 0.000 1.033 882 S CA 1.932 60.066 58.200 -0.110 0.000 1.011 882 S CB -0.478 62.662 63.200 -0.100 0.000 0.852 882 S HN 0.683 nan 8.310 nan 0.000 0.457 883 E N -0.048 120.078 120.200 -0.123 0.000 2.085 883 E HA -0.181 4.166 4.350 -0.005 0.000 0.194 883 E C 2.107 178.629 176.600 -0.130 0.000 0.994 883 E CA 1.401 57.729 56.400 -0.120 0.000 0.801 883 E CB -0.345 29.285 29.700 -0.117 0.000 0.743 883 E HN 0.492 nan 8.360 nan 0.000 0.453 884 L N 1.401 122.534 121.223 -0.151 0.000 2.012 884 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 884 L C 1.951 178.718 176.870 -0.172 0.000 1.073 884 L CA 1.948 56.681 54.840 -0.178 0.000 0.748 884 L CB -0.402 41.535 42.059 -0.203 0.000 0.891 884 L HN -0.007 nan 8.230 nan 0.000 0.431 885 K N -0.132 120.194 120.400 -0.124 0.000 2.097 885 K HA -0.055 4.262 4.320 -0.005 0.000 0.205 885 K C 2.255 178.826 176.600 -0.048 0.000 1.050 885 K CA 1.699 57.943 56.287 -0.072 0.000 0.938 885 K CB -0.599 31.877 32.500 -0.040 0.000 0.718 885 K HN 0.438 nan 8.250 nan 0.000 0.442 886 I N 1.094 121.626 120.570 -0.064 0.000 2.163 886 I HA -0.288 3.879 4.170 -0.005 0.000 0.243 886 I C 2.300 178.418 176.117 0.002 0.000 1.085 886 I CA 1.139 62.421 61.300 -0.031 0.000 1.347 886 I CB -0.287 37.672 38.000 -0.068 0.000 1.044 886 I HN 0.029 nan 8.210 nan 0.000 0.408 887 L N 0.208 121.386 121.223 -0.074 0.000 2.046 887 L HA -0.220 4.117 4.340 -0.005 0.000 0.208 887 L C 2.497 179.291 176.870 -0.128 0.000 1.077 887 L CA 1.426 56.208 54.840 -0.096 0.000 0.747 887 L CB -0.434 41.534 42.059 -0.152 0.000 0.896 887 L HN 0.228 nan 8.230 nan 0.000 0.432 888 I N -0.807 119.630 120.570 -0.222 0.000 2.226 888 I HA -0.339 3.828 4.170 -0.005 0.000 0.245 888 I C 2.617 178.742 176.117 0.013 0.000 1.100 888 I CA 1.456 62.614 61.300 -0.237 0.000 1.374 888 I CB -0.421 37.385 38.000 -0.323 0.000 1.057 888 I HN 0.327 nan 8.210 nan 0.000 0.413 889 H N 1.324 120.372 119.070 -0.036 0.000 2.321 889 H HA -0.151 4.402 4.556 -0.005 0.000 0.300 889 H C 2.160 177.500 175.328 0.019 0.000 1.087 889 H CA 1.956 58.005 56.048 0.002 0.000 1.319 889 H CB -0.131 29.617 29.762 -0.022 0.000 1.379 889 H HN 0.214 nan 8.280 nan 0.000 0.501 890 I N 0.057 120.603 120.570 -0.041 0.000 2.163 890 I HA -0.117 4.050 4.170 -0.005 0.000 0.243 890 I C 1.711 177.880 176.117 0.087 0.000 1.085 890 I CA 1.150 62.423 61.300 -0.045 0.000 1.347 890 I CB -0.691 37.362 38.000 0.089 0.000 1.044 890 I HN 0.708 nan 8.210 nan 0.000 0.408 891 G N -0.238 108.655 108.800 0.155 0.000 2.660 891 G HA2 -0.244 3.714 3.960 -0.005 0.000 0.215 891 G HA3 -0.244 3.714 3.960 -0.005 0.000 0.215 891 G C -0.429 174.649 174.900 0.297 0.000 1.345 891 G CA -0.142 45.119 45.100 0.269 0.000 0.877 891 G HN 0.524 nan 8.290 nan 0.000 0.549 892 H N 0.972 120.130 119.070 0.147 0.000 2.467 892 H HA 0.674 5.227 4.556 -0.005 0.000 0.326 892 H C -0.846 174.287 175.328 -0.324 0.000 1.094 892 H CA -0.051 55.982 56.048 -0.025 0.000 1.253 892 H CB 1.172 30.934 29.762 0.000 0.000 1.439 892 H HN 0.805 nan 8.280 nan 0.000 0.479 893 H N 5.114 123.440 119.070 -1.239 0.000 2.996 893 H HA 0.013 4.566 4.556 -0.005 0.000 0.368 893 H C 0.123 174.877 175.328 -0.956 0.000 1.185 893 H CA -0.634 54.650 56.048 -1.274 0.000 1.160 893 H CB 1.916 30.721 29.762 -1.595 0.000 1.820 893 H HN 0.585 nan 8.280 nan 0.000 0.547 894 L N 3.946 124.587 121.223 -0.970 0.000 2.081 894 L HA -0.157 4.180 4.340 -0.005 0.000 0.212 894 L C 0.444 177.197 176.870 -0.194 0.000 1.080 894 L CA 2.170 56.736 54.840 -0.457 0.000 0.754 894 L CB -0.517 41.310 42.059 -0.387 0.000 0.893 894 L HN 0.627 nan 8.230 nan 0.000 0.433 895 N N -1.932 116.781 118.700 0.022 0.000 2.279 895 N HA 0.212 4.949 4.740 -0.005 0.000 0.226 895 N C -1.008 174.495 175.510 -0.011 0.000 1.126 895 N CA -0.261 52.813 53.050 0.041 0.000 0.846 895 N CB 0.915 39.446 38.487 0.073 0.000 1.050 895 N HN 0.045 nan 8.380 nan 0.000 0.502 896 V N 0.805 120.685 119.914 -0.056 0.000 2.735 896 V HA 0.211 4.328 4.120 -0.005 0.000 0.310 896 V C 0.230 176.277 176.094 -0.077 0.000 1.061 896 V CA -1.169 61.094 62.300 -0.061 0.000 0.913 896 V CB 2.358 34.158 31.823 -0.038 0.000 1.005 896 V HN -0.110 nan 8.190 nan 0.000 0.428 897 V N 4.872 124.745 119.914 -0.068 0.000 2.717 897 V HA -0.072 4.045 4.120 -0.005 0.000 0.302 897 V C 0.501 176.564 176.094 -0.052 0.000 1.097 897 V CA 0.760 63.011 62.300 -0.081 0.000 1.262 897 V CB 0.170 31.924 31.823 -0.114 0.000 0.846 897 V HN 0.974 nan 8.190 nan 0.000 0.485 898 N N 5.973 124.655 118.700 -0.031 0.000 2.462 898 N HA 0.190 4.928 4.740 -0.005 0.000 0.242 898 N C -0.603 174.930 175.510 0.038 0.000 1.010 898 N CA -0.535 52.532 53.050 0.029 0.000 0.939 898 N CB 1.196 39.717 38.487 0.057 0.000 1.127 898 N HN 0.778 nan 8.380 nan 0.000 0.509 899 L N 4.718 125.968 121.223 0.045 0.000 2.477 899 L HA 0.123 4.460 4.340 -0.005 0.000 0.272 899 L C 0.690 177.667 176.870 0.178 0.000 1.157 899 L CA 0.543 55.400 54.840 0.028 0.000 0.889 899 L CB 0.435 42.416 42.059 -0.131 0.000 1.158 899 L HN 0.576 nan 8.230 nan 0.000 0.473 900 L N 4.763 126.068 121.223 0.136 0.000 2.537 900 L HA 0.531 4.868 4.340 -0.005 0.000 0.224 900 L C 0.982 177.989 176.870 0.228 0.000 1.065 900 L CA 0.348 55.277 54.840 0.148 0.000 0.860 900 L CB -0.105 41.951 42.059 -0.005 0.000 1.086 900 L HN 0.838 nan 8.230 nan 0.000 0.482 901 G N -0.453 108.488 108.800 0.234 0.000 2.322 901 G HA2 0.621 4.578 3.960 -0.005 0.000 0.295 901 G HA3 0.621 4.578 3.960 -0.005 0.000 0.295 901 G C -2.226 172.817 174.900 0.238 0.000 1.369 901 G CA 0.093 45.384 45.100 0.319 0.000 0.821 901 G HN 0.080 nan 8.290 nan 0.000 0.536 902 A N -1.579 121.432 122.820 0.318 0.000 2.594 902 A HA 0.705 5.022 4.320 -0.005 0.000 0.295 902 A C -1.008 176.727 177.584 0.251 0.000 1.071 902 A CA -0.313 51.858 52.037 0.223 0.000 0.685 902 A CB 1.227 20.329 19.000 0.169 0.000 1.285 902 A HN 1.742 nan 8.150 nan 0.000 0.405 903 C N 1.817 121.207 119.300 0.150 0.000 2.321 903 C HA 0.647 5.104 4.460 -0.005 0.000 0.323 903 C C 1.393 176.419 174.990 0.059 0.000 1.191 903 C CA 0.242 59.342 59.018 0.136 0.000 1.455 903 C CB -0.137 27.683 27.740 0.133 0.000 2.083 903 C HN 1.018 nan 8.230 nan 0.000 0.442 904 T N -1.389 113.196 114.554 0.052 0.000 2.954 904 T HA 0.118 4.466 4.350 -0.005 0.000 0.252 904 T C 0.528 175.252 174.700 0.040 0.000 0.983 904 T CA -0.129 61.961 62.100 -0.017 0.000 0.941 904 T CB 0.072 68.824 68.868 -0.194 0.000 1.141 904 T HN 0.729 nan 8.240 nan 0.000 0.500 905 K N 2.062 122.507 120.400 0.074 0.000 2.219 905 K HA 0.471 4.789 4.320 -0.005 0.000 0.258 905 K C -2.672 173.962 176.600 0.057 0.000 1.008 905 K CA -1.566 54.765 56.287 0.073 0.000 0.928 905 K CB -0.629 31.922 32.500 0.085 0.000 0.983 905 K HN -0.073 nan 8.250 nan 0.000 0.484 906 P HA -0.054 nan 4.420 nan 0.000 0.267 906 P C 0.379 177.698 177.300 0.032 0.000 1.195 906 P CA 1.155 64.276 63.100 0.035 0.000 0.773 906 P CB 0.239 31.956 31.700 0.027 0.000 0.837 907 G N -0.255 108.561 108.800 0.028 0.000 2.154 907 G HA2 0.229 4.186 3.960 -0.005 0.000 0.186 907 G HA3 0.229 4.186 3.960 -0.005 0.000 0.186 907 G C 0.204 175.120 174.900 0.027 0.000 1.000 907 G CA -0.170 44.944 45.100 0.024 0.000 0.664 907 G HN 1.011 nan 8.290 nan 0.000 0.513 908 G N -0.949 107.872 108.800 0.034 0.000 2.313 908 G HA2 0.696 4.653 3.960 -0.005 0.000 0.296 908 G HA3 0.696 4.653 3.960 -0.005 0.000 0.296 908 G C -3.001 171.927 174.900 0.047 0.000 1.356 908 G CA 0.174 45.297 45.100 0.037 0.000 0.833 908 G HN 0.568 nan 8.290 nan 0.000 0.552 909 P HA 0.359 nan 4.420 nan 0.000 0.269 909 P C -0.153 177.176 177.300 0.049 0.000 1.215 909 P CA -0.450 62.681 63.100 0.052 0.000 0.780 909 P CB 1.086 32.810 31.700 0.041 0.000 0.898 910 L N 3.092 124.343 121.223 0.047 0.000 2.462 910 L HA 0.172 4.509 4.340 -0.005 0.000 0.272 910 L C -0.146 176.708 176.870 -0.027 0.000 1.166 910 L CA 1.035 55.867 54.840 -0.013 0.000 0.880 910 L CB -0.692 41.296 42.059 -0.120 0.000 1.142 910 L HN 0.317 nan 8.230 nan 0.000 0.473 911 M N 5.265 124.855 119.600 -0.016 0.000 2.326 911 M HA 0.445 4.923 4.480 -0.005 0.000 0.292 911 M C -1.273 175.022 176.300 -0.009 0.000 1.081 911 M CA -0.710 54.590 55.300 -0.000 0.000 0.919 911 M CB 2.281 34.907 32.600 0.042 0.000 1.634 911 M HN 0.229 nan 8.290 nan 0.000 0.451 912 V N 4.648 124.546 119.914 -0.026 0.000 2.384 912 V HA 0.531 4.648 4.120 -0.005 0.000 0.287 912 V C -0.438 175.645 176.094 -0.019 0.000 1.020 912 V CA -0.527 61.751 62.300 -0.036 0.000 0.850 912 V CB 1.644 33.421 31.823 -0.076 0.000 0.987 912 V HN 0.694 nan 8.190 nan 0.000 0.436 913 I N 6.309 126.874 120.570 -0.007 0.000 2.330 913 I HA 0.624 4.791 4.170 -0.005 0.000 0.289 913 I C -0.108 175.996 176.117 -0.021 0.000 1.001 913 I CA -0.709 60.580 61.300 -0.019 0.000 1.193 913 I CB 1.650 39.618 38.000 -0.053 0.000 1.345 913 I HN 0.524 nan 8.210 nan 0.000 0.461 914 V N 2.301 122.204 119.914 -0.018 0.000 3.046 914 V HA 0.589 4.706 4.120 -0.005 0.000 0.316 914 V C -0.191 175.908 176.094 0.010 0.000 1.104 914 V CA -0.918 61.373 62.300 -0.015 0.000 1.006 914 V CB 1.833 33.629 31.823 -0.045 0.000 1.058 914 V HN 0.861 nan 8.190 nan 0.000 0.440 915 E N 1.598 121.806 120.200 0.013 0.000 2.398 915 E HA 0.241 4.588 4.350 -0.005 0.000 0.263 915 E C -1.083 175.564 176.600 0.077 0.000 1.046 915 E CA -0.424 56.001 56.400 0.041 0.000 0.908 915 E CB 0.859 30.573 29.700 0.024 0.000 0.963 915 E HN 0.678 nan 8.360 nan 0.000 0.431 916 F N 2.945 122.872 119.950 -0.040 0.000 2.394 916 F HA 0.332 4.858 4.527 -0.002 0.000 0.340 916 F C -0.913 174.868 175.800 -0.032 0.000 1.105 916 F CA -1.042 56.938 58.000 -0.034 0.000 1.124 916 F CB 0.920 39.899 39.000 -0.034 0.000 1.145 916 F HN 0.507 nan 8.300 nan 0.000 0.505 917 C N 7.531 126.419 119.300 -0.687 0.000 2.294 917 C HA 0.263 4.721 4.460 -0.005 0.000 0.319 917 C C 1.116 175.657 174.990 -0.749 0.000 1.164 917 C CA -1.009 57.720 59.018 -0.483 0.000 1.497 917 C CB 0.150 27.724 27.740 -0.276 0.000 2.061 917 C HN 0.993 nan 8.230 nan 0.000 0.438 918 K N 0.846 120.901 120.400 -0.576 0.000 2.280 918 K HA -0.057 4.260 4.320 -0.005 0.000 0.202 918 K C 0.608 176.876 176.600 -0.553 0.000 1.047 918 K CA 1.893 57.836 56.287 -0.573 0.000 0.942 918 K CB -0.183 32.120 32.500 -0.328 0.000 0.739 918 K HN 0.542 nan 8.250 nan 0.000 0.457 919 F N 1.331 121.133 119.950 -0.246 0.000 2.765 919 F HA 0.280 4.805 4.527 -0.003 0.000 0.302 919 F C 1.482 177.180 175.800 -0.171 0.000 1.111 919 F CA 0.444 58.319 58.000 -0.208 0.000 1.359 919 F CB 0.299 39.056 39.000 -0.404 0.000 1.097 919 F HN 0.349 nan 8.300 nan 0.000 0.577 920 G N 1.291 110.040 108.800 -0.085 0.000 2.598 920 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.244 920 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.244 920 G C -0.217 174.685 174.900 0.003 0.000 1.302 920 G CA -0.244 44.831 45.100 -0.040 0.000 0.903 920 G HN 0.640 nan 8.290 nan 0.000 0.575 921 N N -0.277 118.450 118.700 0.045 0.000 2.525 921 N HA 0.417 5.155 4.740 -0.005 0.000 0.271 921 N C 1.239 176.777 175.510 0.046 0.000 1.194 921 N CA 0.100 53.182 53.050 0.053 0.000 0.964 921 N CB 1.208 39.726 38.487 0.053 0.000 1.126 921 N HN 0.950 nan 8.380 nan 0.000 0.452 922 L N 1.819 123.051 121.223 0.015 0.000 2.217 922 L HA -0.006 4.331 4.340 -0.005 0.000 0.211 922 L C 2.164 179.068 176.870 0.057 0.000 1.107 922 L CA 1.400 56.239 54.840 -0.002 0.000 0.783 922 L CB -1.089 40.921 42.059 -0.082 0.000 0.919 922 L HN 0.869 nan 8.230 nan 0.000 0.442 923 S N -1.416 114.320 115.700 0.059 0.000 2.348 923 S HA -0.201 4.266 4.470 -0.005 0.000 0.221 923 S C 1.910 176.539 174.600 0.048 0.000 1.033 923 S CA 2.014 60.254 58.200 0.067 0.000 1.010 923 S CB -0.410 62.842 63.200 0.087 0.000 0.891 923 S HN 0.635 nan 8.310 nan 0.000 0.442 924 T N 0.550 115.135 114.554 0.053 0.000 2.746 924 T HA -0.086 4.262 4.350 -0.005 0.000 0.267 924 T C 1.504 176.233 174.700 0.048 0.000 1.039 924 T CA 1.548 63.673 62.100 0.042 0.000 1.142 924 T CB -0.605 68.291 68.868 0.045 0.000 0.866 924 T HN 0.579 nan 8.240 nan 0.000 0.444 925 Y N 1.876 122.157 120.300 -0.032 0.000 2.128 925 Y HA -0.109 4.438 4.550 -0.005 0.000 0.284 925 Y C 2.011 177.863 175.900 -0.079 0.000 1.154 925 Y CA 1.148 59.221 58.100 -0.044 0.000 1.149 925 Y CB -0.578 37.843 38.460 -0.064 0.000 0.976 925 Y HN 0.120 nan 8.280 nan 0.000 0.505 926 L N -0.342 120.806 121.223 -0.125 0.000 2.056 926 L HA -0.223 4.115 4.340 -0.005 0.000 0.207 926 L C 2.679 179.390 176.870 -0.265 0.000 1.078 926 L CA 1.366 56.063 54.840 -0.239 0.000 0.749 926 L CB -0.554 41.429 42.059 -0.127 0.000 0.901 926 L HN 0.155 nan 8.230 nan 0.000 0.433 927 R N 0.069 120.473 120.500 -0.160 0.000 2.103 927 R HA -0.178 4.160 4.340 -0.005 0.000 0.242 927 R C 2.500 178.699 176.300 -0.169 0.000 1.142 927 R CA 1.878 57.898 56.100 -0.132 0.000 0.960 927 R CB -0.526 29.739 30.300 -0.059 0.000 0.858 927 R HN 0.487 nan 8.270 nan 0.000 0.439 928 S N 0.402 115.981 115.700 -0.202 0.000 2.515 928 S HA -0.011 4.456 4.470 -0.005 0.000 0.231 928 S C 1.327 175.752 174.600 -0.292 0.000 0.987 928 S CA 0.743 58.819 58.200 -0.207 0.000 0.936 928 S CB 0.177 63.275 63.200 -0.170 0.000 0.766 928 S HN 0.098 nan 8.310 nan 0.000 0.528 929 K N 0.918 121.080 120.400 -0.396 0.000 2.372 929 K HA 0.302 4.620 4.320 -0.005 0.000 0.200 929 K C 1.489 177.889 176.600 -0.332 0.000 1.022 929 K CA -0.167 55.871 56.287 -0.414 0.000 1.125 929 K CB -0.038 32.145 32.500 -0.529 0.000 0.855 929 K HN 0.416 nan 8.250 nan 0.000 0.524 930 R N 0.878 121.214 120.500 -0.273 0.000 2.120 930 R HA -0.040 4.297 4.340 -0.005 0.000 0.234 930 R C 0.845 177.065 176.300 -0.133 0.000 1.123 930 R CA 0.987 56.948 56.100 -0.231 0.000 0.975 930 R CB 0.026 30.238 30.300 -0.147 0.000 0.866 930 R HN 0.147 nan 8.270 nan 0.000 0.446 931 N N 0.570 119.184 118.700 -0.143 0.000 2.336 931 N HA -0.018 4.719 4.740 -0.005 0.000 0.189 931 N C -0.251 175.108 175.510 -0.252 0.000 1.113 931 N CA 0.557 53.546 53.050 -0.101 0.000 0.858 931 N CB 0.643 39.087 38.487 -0.073 0.000 0.970 931 N HN 0.317 nan 8.380 nan 0.000 0.471 932 E N -0.168 119.748 120.200 -0.474 0.000 3.385 932 E HA 0.129 4.476 4.350 -0.005 0.000 0.206 932 E C -1.083 175.033 176.600 -0.807 0.000 0.997 932 E CA -0.302 55.373 56.400 -1.209 0.000 1.278 932 E CB 0.428 29.564 29.700 -0.941 0.000 1.165 932 E HN 0.074 nan 8.360 nan 0.000 0.452 933 F N 1.824 121.563 119.950 -0.351 0.000 2.529 933 F HA 0.450 4.975 4.527 -0.005 0.000 0.320 933 F C -0.896 175.009 175.800 0.176 0.000 1.118 933 F CA -1.037 56.903 58.000 -0.100 0.000 0.915 933 F CB 1.278 40.081 39.000 -0.329 0.000 1.161 933 F HN -0.159 nan 8.300 nan 0.000 0.445 934 V N 4.126 123.608 119.914 -0.721 0.000 2.841 934 V HA 0.549 4.666 4.120 -0.005 0.000 0.310 934 V C -2.552 172.899 176.094 -1.071 0.000 1.090 934 V CA -2.006 59.864 62.300 -0.718 0.000 0.930 934 V CB 1.694 33.234 31.823 -0.472 0.000 1.014 934 V HN 0.556 nan 8.190 nan 0.000 0.425 935 P HA -0.037 nan 4.420 nan 0.000 0.214 935 P C -0.405 176.435 177.300 -0.768 0.000 1.169 935 P CA 1.857 64.595 63.100 -0.603 0.000 0.908 935 P CB -0.045 31.507 31.700 -0.246 0.000 0.791 995 K N 0.331 120.817 120.400 0.143 0.000 2.057 995 K HA -0.100 4.217 4.320 -0.005 0.000 0.207 995 K C 0.361 177.071 176.600 0.183 0.000 1.049 995 K CA 1.660 58.034 56.287 0.144 0.000 0.931 995 K CB 0.099 32.655 32.500 0.094 0.000 0.714 995 K HN 0.257 nan 8.250 nan 0.000 0.440 996 D N -0.382 120.157 120.400 0.231 0.000 2.342 996 D HA 0.056 4.693 4.640 -0.005 0.000 0.221 996 D C -0.283 176.099 176.300 0.138 0.000 1.101 996 D CA 0.093 54.191 54.000 0.162 0.000 0.837 996 D CB 0.067 40.932 40.800 0.109 0.000 0.938 996 D HN -0.075 nan 8.370 nan 0.000 0.508 997 F N 0.893 120.828 119.950 -0.025 0.000 2.418 997 F HA 0.223 4.747 4.527 -0.005 0.000 0.341 997 F C 1.100 176.721 175.800 -0.297 0.000 1.120 997 F CA -0.495 57.452 58.000 -0.087 0.000 1.232 997 F CB 0.682 39.688 39.000 0.009 0.000 1.175 997 F HN -0.277 nan 8.300 nan 0.000 0.569 998 L N 1.937 123.020 121.223 -0.232 0.000 2.418 998 L HA 0.474 4.812 4.340 -0.005 0.000 0.265 998 L C 0.379 177.101 176.870 -0.246 0.000 1.143 998 L CA -0.362 54.225 54.840 -0.421 0.000 0.809 998 L CB 1.184 43.176 42.059 -0.112 0.000 1.124 998 L HN 0.769 nan 8.230 nan 0.000 0.456 999 T N -2.026 112.457 114.554 -0.118 0.000 2.804 999 T HA 0.396 4.743 4.350 -0.005 0.000 0.290 999 T C 0.984 175.710 174.700 0.045 0.000 1.099 999 T CA -0.907 61.078 62.100 -0.192 0.000 1.011 999 T CB 0.984 69.802 68.868 -0.083 0.000 1.291 999 T HN 0.394 nan 8.240 nan 0.000 0.523 1000 L N 0.194 121.352 121.223 -0.109 0.000 2.081 1000 L HA -0.099 4.238 4.340 -0.005 0.000 0.212 1000 L C 2.903 179.780 176.870 0.011 0.000 1.080 1000 L CA 2.048 56.899 54.840 0.018 0.000 0.754 1000 L CB -0.620 41.334 42.059 -0.175 0.000 0.893 1000 L HN 0.855 nan 8.230 nan 0.000 0.433 1001 E N -0.050 120.120 120.200 -0.049 0.000 2.070 1001 E HA -0.265 4.082 4.350 -0.005 0.000 0.197 1001 E C 1.961 178.445 176.600 -0.194 0.000 1.004 1001 E CA 1.874 58.220 56.400 -0.091 0.000 0.805 1001 E CB -0.076 29.553 29.700 -0.118 0.000 0.744 1001 E HN 0.511 nan 8.360 nan 0.000 0.451 1002 H N -0.236 118.699 119.070 -0.225 0.000 2.293 1002 H HA -0.042 4.511 4.556 -0.005 0.000 0.300 1002 H C 2.069 176.962 175.328 -0.726 0.000 1.082 1002 H CA 1.786 57.537 56.048 -0.494 0.000 1.308 1002 H CB -0.288 29.254 29.762 -0.366 0.000 1.375 1002 H HN 0.147 nan 8.280 nan 0.000 0.495 1003 L N -0.219 120.847 121.223 -0.261 0.000 2.046 1003 L HA -0.144 4.193 4.340 -0.005 0.000 0.208 1003 L C 2.142 178.957 176.870 -0.091 0.000 1.077 1003 L CA 1.184 55.823 54.840 -0.334 0.000 0.747 1003 L CB -0.430 41.204 42.059 -0.708 0.000 0.896 1003 L HN 0.282 nan 8.230 nan 0.000 0.432 1004 I N -0.795 119.835 120.570 0.100 0.000 2.353 1004 I HA -0.294 3.874 4.170 -0.005 0.000 0.248 1004 I C 2.875 179.086 176.117 0.156 0.000 1.119 1004 I CA 0.790 62.231 61.300 0.236 0.000 1.417 1004 I CB -0.373 37.726 38.000 0.165 0.000 1.078 1004 I HN 0.431 nan 8.210 nan 0.000 0.421 1005 C N 0.857 120.159 119.300 0.002 0.000 2.413 1005 C HA -0.236 4.221 4.460 -0.005 0.000 0.276 1005 C C 2.898 178.014 174.990 0.209 0.000 1.248 1005 C CA 0.908 59.958 59.018 0.053 0.000 1.742 1005 C CB -0.948 26.712 27.740 -0.134 0.000 2.017 1005 C HN 0.468 nan 8.230 nan 0.000 0.481 1006 Y N 1.940 122.326 120.300 0.143 0.000 2.181 1006 Y HA -0.083 4.464 4.550 -0.005 0.000 0.288 1006 Y C 2.946 178.961 175.900 0.192 0.000 1.146 1006 Y CA 1.592 59.767 58.100 0.125 0.000 1.164 1006 Y CB -1.354 37.143 38.460 0.061 0.000 0.982 1006 Y HN 0.350 nan 8.280 nan 0.000 0.515 1007 S N 0.198 116.132 115.700 0.390 0.000 2.353 1007 S HA -0.216 4.252 4.470 -0.005 0.000 0.222 1007 S C 1.888 176.791 174.600 0.505 0.000 1.035 1007 S CA 1.444 59.907 58.200 0.439 0.000 1.025 1007 S CB -0.955 62.505 63.200 0.433 0.000 0.902 1007 S HN 0.471 nan 8.310 nan 0.000 0.440 1008 F N 2.445 122.556 119.950 0.268 0.000 2.095 1008 F HA -0.190 4.335 4.527 -0.005 0.000 0.298 1008 F C 2.401 178.305 175.800 0.174 0.000 1.104 1008 F CA 1.660 59.779 58.000 0.199 0.000 1.232 1008 F CB -0.668 38.407 39.000 0.124 0.000 0.987 1008 F HN 0.184 nan 8.300 nan 0.000 0.475 1009 Q N -0.236 119.621 119.800 0.094 0.000 2.050 1009 Q HA -0.176 4.161 4.340 -0.005 0.000 0.202 1009 Q C 2.345 178.325 176.000 -0.034 0.000 0.980 1009 Q CA 2.032 57.813 55.803 -0.037 0.000 0.840 1009 Q CB -0.524 28.291 28.738 0.129 0.000 0.898 1009 Q HN 0.378 nan 8.270 nan 0.000 0.424 1010 V N 0.985 120.963 119.914 0.106 0.000 2.343 1010 V HA -0.289 3.829 4.120 -0.005 0.000 0.247 1010 V C 2.274 178.321 176.094 -0.078 0.000 1.051 1010 V CA 1.811 64.173 62.300 0.103 0.000 1.036 1010 V CB -0.995 31.028 31.823 0.332 0.000 0.654 1010 V HN 0.397 nan 8.190 nan 0.000 0.451 1011 A N -0.486 122.284 122.820 -0.085 0.000 1.933 1011 A HA -0.227 4.090 4.320 -0.005 0.000 0.218 1011 A C 2.323 179.729 177.584 -0.296 0.000 1.175 1011 A CA 1.855 53.712 52.037 -0.300 0.000 0.628 1011 A CB -0.405 18.515 19.000 -0.134 0.000 0.814 1011 A HN 0.527 nan 8.150 nan 0.000 0.444 1012 K N -0.918 119.287 120.400 -0.324 0.000 2.057 1012 K HA -0.100 4.217 4.320 -0.005 0.000 0.207 1012 K C 2.167 178.553 176.600 -0.357 0.000 1.049 1012 K CA 1.103 57.205 56.287 -0.308 0.000 0.931 1012 K CB -0.447 31.853 32.500 -0.333 0.000 0.714 1012 K HN 0.474 nan 8.250 nan 0.000 0.440 1013 G N 1.154 109.761 108.800 -0.322 0.000 2.418 1013 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.217 1013 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.217 1013 G C 1.461 176.151 174.900 -0.349 0.000 1.158 1013 G CA 0.540 45.421 45.100 -0.364 0.000 0.771 1013 G HN 0.070 nan 8.290 nan 0.000 0.545 1014 M N 0.405 119.710 119.600 -0.493 0.000 2.200 1014 M HA 0.056 4.533 4.480 -0.005 0.000 0.265 1014 M C 2.231 178.131 176.300 -0.667 0.000 1.066 1014 M CA 0.897 55.715 55.300 -0.804 0.000 1.127 1014 M CB -0.987 30.571 32.600 -1.738 0.000 1.379 1014 M HN 0.454 nan 8.290 nan 0.000 0.420 1015 E N -0.075 119.863 120.200 -0.436 0.000 2.058 1015 E HA -0.257 4.091 4.350 -0.005 0.000 0.194 1015 E C 1.980 178.497 176.600 -0.138 0.000 0.997 1015 E CA 1.426 57.738 56.400 -0.147 0.000 0.801 1015 E CB -0.210 29.453 29.700 -0.063 0.000 0.746 1015 E HN 0.365 nan 8.360 nan 0.000 0.450 1016 F N 1.177 120.911 119.950 -0.360 0.000 2.102 1016 F HA -0.163 4.362 4.527 -0.004 0.000 0.298 1016 F C 1.962 177.628 175.800 -0.222 0.000 1.105 1016 F CA 1.379 59.179 58.000 -0.332 0.000 1.239 1016 F CB -0.227 38.389 39.000 -0.639 0.000 0.991 1016 F HN 0.005 nan 8.300 nan 0.000 0.474 1017 L N -0.079 120.998 121.223 -0.243 0.000 2.046 1017 L HA -0.207 4.131 4.340 -0.005 0.000 0.208 1017 L C 2.830 179.568 176.870 -0.219 0.000 1.077 1017 L CA 1.167 55.861 54.840 -0.242 0.000 0.747 1017 L CB -1.220 40.770 42.059 -0.114 0.000 0.896 1017 L HN 0.270 nan 8.230 nan 0.000 0.432 1018 A N 0.204 122.925 122.820 -0.165 0.000 1.908 1018 A HA -0.261 4.056 4.320 -0.005 0.000 0.218 1018 A C 2.505 180.028 177.584 -0.102 0.000 1.181 1018 A CA 2.204 54.203 52.037 -0.063 0.000 0.627 1018 A CB -0.771 18.256 19.000 0.045 0.000 0.818 1018 A HN 0.547 nan 8.150 nan 0.000 0.445 1019 S N -0.877 114.713 115.700 -0.183 0.000 2.447 1019 S HA -0.085 4.383 4.470 -0.005 0.000 0.233 1019 S C 1.575 176.030 174.600 -0.242 0.000 1.006 1019 S CA 0.845 58.932 58.200 -0.188 0.000 0.957 1019 S CB -0.256 62.827 63.200 -0.195 0.000 0.773 1019 S HN 0.486 nan 8.310 nan 0.000 0.507 1020 R N 1.226 121.519 120.500 -0.344 0.000 2.320 1020 R HA 0.278 4.615 4.340 -0.005 0.000 0.211 1020 R C 0.107 176.376 176.300 -0.051 0.000 0.931 1020 R CA 0.117 56.052 56.100 -0.276 0.000 1.071 1020 R CB -0.752 29.292 30.300 -0.427 0.000 1.025 1020 R HN 0.561 nan 8.270 nan 0.000 0.495 1021 K N -0.324 120.044 120.400 -0.053 0.000 3.117 1021 K HA -0.156 4.162 4.320 -0.005 0.000 0.269 1021 K C -0.660 175.948 176.600 0.013 0.000 1.098 1021 K CA 0.563 56.851 56.287 0.001 0.000 0.785 1021 K CB -2.220 30.295 32.500 0.025 0.000 1.242 1021 K HN 0.197 nan 8.250 nan 0.000 0.491 1022 C N 0.486 119.781 119.300 -0.008 0.000 2.366 1022 C HA 0.676 5.133 4.460 -0.005 0.000 0.345 1022 C C 0.712 175.714 174.990 0.020 0.000 1.209 1022 C CA -0.890 58.127 59.018 -0.002 0.000 2.050 1022 C CB 0.381 28.112 27.740 -0.015 0.000 2.359 1022 C HN 0.307 nan 8.230 nan 0.000 0.527 1023 I N 2.437 123.025 120.570 0.030 0.000 2.433 1023 I HA 0.235 4.403 4.170 -0.005 0.000 0.292 1023 I C 1.220 177.377 176.117 0.066 0.000 1.001 1023 I CA -0.365 60.987 61.300 0.087 0.000 1.119 1023 I CB 1.239 39.303 38.000 0.106 0.000 1.289 1023 I HN 0.790 nan 8.210 nan 0.000 0.438 1024 H N 6.488 125.588 119.070 0.051 0.000 2.307 1024 H HA 0.039 4.592 4.556 -0.005 0.000 0.303 1024 H C 1.049 176.385 175.328 0.014 0.000 1.073 1024 H CA 2.062 58.128 56.048 0.029 0.000 1.338 1024 H CB 0.487 30.280 29.762 0.053 0.000 1.389 1024 H HN 0.653 nan 8.280 nan 0.000 0.503 1025 R N -1.161 119.502 120.500 0.272 0.000 3.415 1025 R HA -0.168 4.169 4.340 -0.005 0.000 0.433 1025 R C -0.383 176.091 176.300 0.291 0.000 0.524 1025 R CA 1.377 57.574 56.100 0.162 0.000 1.484 1025 R CB -1.447 28.645 30.300 -0.346 0.000 2.053 1025 R HN 0.319 nan 8.270 nan 0.000 0.346 1026 D N 0.503 121.165 120.400 0.436 0.000 2.945 1026 D HA 0.204 4.841 4.640 -0.005 0.000 0.340 1026 D C -1.333 175.089 176.300 0.204 0.000 1.240 1026 D CA -0.422 53.760 54.000 0.304 0.000 0.749 1026 D CB 0.490 41.383 40.800 0.156 0.000 1.217 1026 D HN 0.032 nan 8.370 nan 0.000 0.514 1027 L N 1.743 123.039 121.223 0.121 0.000 2.369 1027 L HA 0.662 4.999 4.340 -0.005 0.000 0.279 1027 L C -0.495 176.400 176.870 0.041 0.000 1.108 1027 L CA 0.221 54.983 54.840 -0.131 0.000 0.852 1027 L CB 0.294 42.368 42.059 0.025 0.000 1.169 1027 L HN 0.265 nan 8.230 nan 0.000 0.452 1028 A N 3.901 126.670 122.820 -0.086 0.000 2.612 1028 A HA 0.722 5.040 4.320 -0.005 0.000 0.293 1028 A C 0.516 178.113 177.584 0.023 0.000 1.075 1028 A CA -0.135 51.836 52.037 -0.111 0.000 0.680 1028 A CB 0.695 19.191 19.000 -0.839 0.000 1.279 1028 A HN 0.907 nan 8.150 nan 0.000 0.411 1029 A N 0.184 123.097 122.820 0.154 0.000 2.019 1029 A HA -0.106 4.212 4.320 -0.005 0.000 0.219 1029 A C 1.922 179.542 177.584 0.061 0.000 1.164 1029 A CA 1.973 54.083 52.037 0.123 0.000 0.644 1029 A CB -0.439 18.665 19.000 0.173 0.000 0.805 1029 A HN 0.842 nan 8.150 nan 0.000 0.449 1030 R N -0.254 120.254 120.500 0.014 0.000 2.189 1030 R HA -0.052 4.286 4.340 -0.005 0.000 0.223 1030 R C 0.506 176.856 176.300 0.083 0.000 1.092 1030 R CA 1.239 57.337 56.100 -0.003 0.000 0.989 1030 R CB -0.096 30.151 30.300 -0.088 0.000 0.876 1030 R HN 0.440 nan 8.270 nan 0.000 0.457 1031 N N 0.097 118.853 118.700 0.093 0.000 2.268 1031 N HA 0.067 4.804 4.740 -0.005 0.000 0.204 1031 N C -0.757 174.822 175.510 0.115 0.000 1.124 1031 N CA 0.230 53.401 53.050 0.201 0.000 0.838 1031 N CB 0.684 39.269 38.487 0.163 0.000 0.994 1031 N HN 0.081 nan 8.380 nan 0.000 0.489 1032 I N 1.701 122.317 120.570 0.076 0.000 2.378 1032 I HA 0.360 4.527 4.170 -0.005 0.000 0.291 1032 I C 0.172 176.294 176.117 0.008 0.000 0.992 1032 I CA -0.610 60.703 61.300 0.021 0.000 1.154 1032 I CB 1.392 39.394 38.000 0.003 0.000 1.315 1032 I HN -0.237 nan 8.210 nan 0.000 0.448 1033 L N 5.970 127.174 121.223 -0.032 0.000 2.331 1033 L HA 0.534 4.871 4.340 -0.005 0.000 0.275 1033 L C -0.585 176.215 176.870 -0.117 0.000 1.022 1033 L CA -0.967 53.839 54.840 -0.057 0.000 0.812 1033 L CB 2.213 44.227 42.059 -0.076 0.000 1.257 1033 L HN 0.339 nan 8.230 nan 0.000 0.435 1034 L N 1.690 122.825 121.223 -0.147 0.000 2.305 1034 L HA 0.536 4.873 4.340 -0.005 0.000 0.284 1034 L C -0.070 176.765 176.870 -0.058 0.000 1.013 1034 L CA 0.538 55.263 54.840 -0.192 0.000 0.819 1034 L CB 1.613 43.421 42.059 -0.419 0.000 1.227 1034 L HN 0.617 nan 8.230 nan 0.000 0.417 1035 S N 2.772 118.458 115.700 -0.024 0.000 2.677 1035 S HA 0.536 5.004 4.470 -0.005 0.000 0.290 1035 S C -0.113 174.596 174.600 0.181 0.000 1.124 1035 S CA -0.580 57.642 58.200 0.036 0.000 1.017 1035 S CB 0.608 63.802 63.200 -0.009 0.000 1.215 1035 S HN 0.758 nan 8.310 nan 0.000 0.524 1036 E N 0.523 120.823 120.200 0.165 0.000 2.409 1036 E HA 0.192 4.540 4.350 -0.005 0.000 0.257 1036 E C -0.041 176.639 176.600 0.135 0.000 1.150 1036 E CA -0.131 56.404 56.400 0.225 0.000 0.942 1036 E CB 0.297 30.086 29.700 0.149 0.000 0.979 1036 E HN 0.466 nan 8.360 nan 0.000 0.447 1037 K N 1.632 122.108 120.400 0.127 0.000 3.088 1037 K HA -0.215 4.102 4.320 -0.005 0.000 0.273 1037 K C -0.250 176.393 176.600 0.072 0.000 1.111 1037 K CA 0.889 57.226 56.287 0.083 0.000 0.803 1037 K CB -2.584 29.957 32.500 0.068 0.000 1.226 1037 K HN 0.867 nan 8.250 nan 0.000 0.485 1038 N N -2.686 116.051 118.700 0.062 0.000 2.714 1038 N HA -0.173 4.564 4.740 -0.005 0.000 0.250 1038 N C -0.186 175.416 175.510 0.153 0.000 1.117 1038 N CA 1.151 54.279 53.050 0.130 0.000 0.719 1038 N CB -1.353 37.252 38.487 0.197 0.000 1.081 1038 N HN 0.467 nan 8.380 nan 0.000 0.557 1039 V N 1.422 121.379 119.914 0.072 0.000 2.432 1039 V HA 0.318 4.436 4.120 -0.005 0.000 0.271 1039 V C 0.937 177.033 176.094 0.003 0.000 1.046 1039 V CA -0.665 61.667 62.300 0.053 0.000 0.945 1039 V CB 1.563 33.404 31.823 0.029 0.000 0.992 1039 V HN 0.123 nan 8.190 nan 0.000 0.471 1040 V N 3.174 123.095 119.914 0.011 0.000 2.612 1040 V HA 0.730 4.847 4.120 -0.005 0.000 0.301 1040 V C -0.415 175.659 176.094 -0.033 0.000 1.046 1040 V CA -0.975 61.294 62.300 -0.052 0.000 0.946 1040 V CB 1.558 33.334 31.823 -0.077 0.000 1.003 1040 V HN 0.826 nan 8.190 nan 0.000 0.459 1041 K N 3.814 124.181 120.400 -0.055 0.000 2.443 1041 K HA 0.641 4.959 4.320 -0.005 0.000 0.252 1041 K C -1.123 175.447 176.600 -0.049 0.000 0.933 1041 K CA -0.587 55.667 56.287 -0.053 0.000 0.792 1041 K CB 2.546 35.004 32.500 -0.071 0.000 1.185 1041 K HN 0.692 nan 8.250 nan 0.000 0.425 1042 I N 2.797 123.345 120.570 -0.037 0.000 2.496 1042 I HA 0.131 4.298 4.170 -0.005 0.000 0.285 1042 I C -0.057 176.053 176.117 -0.012 0.000 1.080 1042 I CA -0.256 61.034 61.300 -0.016 0.000 1.404 1042 I CB 0.457 38.450 38.000 -0.013 0.000 1.403 1042 I HN 0.596 nan 8.210 nan 0.000 0.539 1043 C N 3.779 123.085 119.300 0.010 0.000 3.161 1043 C HA 0.562 5.019 4.460 -0.005 0.000 0.330 1043 C C -0.489 174.548 174.990 0.078 0.000 1.396 1043 C CA -0.450 58.523 59.018 -0.075 0.000 1.536 1043 C CB 1.997 29.523 27.740 -0.357 0.000 1.978 1043 C HN 0.717 nan 8.230 nan 0.000 0.454 1044 D N -0.725 119.621 120.400 -0.091 0.000 2.319 1044 D HA 0.345 4.982 4.640 -0.005 0.000 0.237 1044 D C -0.024 176.236 176.300 -0.066 0.000 1.353 1044 D CA -0.452 53.527 54.000 -0.035 0.000 0.992 1044 D CB 0.307 40.977 40.800 -0.217 0.000 1.368 1044 D HN 0.373 nan 8.370 nan 0.000 0.564 1045 F N 2.185 122.120 119.950 -0.025 0.000 2.161 1045 F HA 0.049 4.573 4.527 -0.005 0.000 0.300 1045 F C 2.329 178.103 175.800 -0.044 0.000 1.089 1045 F CA 1.592 59.574 58.000 -0.030 0.000 1.282 1045 F CB -0.045 38.940 39.000 -0.024 0.000 1.010 1045 F HN 0.647 nan 8.300 nan 0.000 0.485 1046 G N 0.425 109.308 108.800 0.139 0.000 2.305 1046 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.287 1046 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.287 1046 G C 0.707 175.635 174.900 0.048 0.000 1.036 1046 G CA 0.601 45.727 45.100 0.043 0.000 0.887 1046 G HN 0.445 nan 8.290 nan 0.000 0.505 1047 L N -0.927 120.342 121.223 0.077 0.000 2.388 1047 L HA 0.517 4.855 4.340 -0.005 0.000 0.209 1047 L C 2.084 178.957 176.870 0.006 0.000 1.061 1047 L CA 0.579 55.444 54.840 0.042 0.000 0.834 1047 L CB -0.117 41.974 42.059 0.055 0.000 1.029 1047 L HN 1.256 nan 8.230 nan 0.000 0.473 1048 A N 0.871 123.687 122.820 -0.006 0.000 2.648 1048 A HA -0.228 4.089 4.320 -0.005 0.000 0.297 1048 A C 1.240 178.805 177.584 -0.032 0.000 1.467 1048 A CA 0.640 52.664 52.037 -0.022 0.000 0.731 1048 A CB -1.747 17.244 19.000 -0.014 0.000 1.085 1048 A HN 0.468 nan 8.150 nan 0.000 0.437 1049 R N -0.303 120.163 120.500 -0.056 0.000 2.115 1049 R HA -0.067 4.271 4.340 -0.005 0.000 0.226 1049 R C 0.905 177.175 176.300 -0.049 0.000 1.100 1049 R CA 1.401 57.465 56.100 -0.060 0.000 0.980 1049 R CB -0.035 30.204 30.300 -0.102 0.000 0.875 1049 R HN 0.656 nan 8.270 nan 0.000 0.445 1050 D N 0.412 120.782 120.400 -0.050 0.000 2.350 1050 D HA 0.059 4.697 4.640 -0.005 0.000 0.213 1050 D C 0.861 177.147 176.300 -0.023 0.000 1.031 1050 D CA 0.318 54.296 54.000 -0.037 0.000 0.861 1050 D CB 0.311 41.087 40.800 -0.040 0.000 0.926 1050 D HN 0.271 nan 8.370 nan 0.000 0.520 1054 D N 5.471 125.866 120.400 -0.008 0.000 2.520 1054 D HA -0.006 4.632 4.640 -0.005 0.000 0.243 1054 D C -1.222 175.075 176.300 -0.005 0.000 1.160 1054 D CA -1.262 52.735 54.000 -0.005 0.000 0.877 1054 D CB 1.223 42.021 40.800 -0.003 0.000 1.150 1054 D HN 0.296 nan 8.370 nan 0.000 0.494 1055 P HA -0.114 nan 4.420 nan 0.000 0.219 1055 P C 0.253 177.552 177.300 -0.002 0.000 1.146 1055 P CA 0.545 63.644 63.100 -0.003 0.000 0.808 1055 P CB 0.317 32.016 31.700 -0.002 0.000 0.779 1059 R N 3.280 123.779 120.500 -0.002 0.000 2.732 1059 R HA 0.605 4.942 4.340 -0.005 0.000 0.278 1059 R C -0.183 176.120 176.300 0.005 0.000 0.976 1059 R CA -0.720 55.381 56.100 0.002 0.000 0.963 1059 R CB 1.368 31.669 30.300 0.002 0.000 1.150 1059 R HN 0.644 nan 8.270 nan 0.000 0.478 1060 K N 1.712 122.118 120.400 0.009 0.000 2.504 1060 K HA 0.107 4.424 4.320 -0.005 0.000 0.278 1060 K C 0.463 177.073 176.600 0.017 0.000 1.025 1060 K CA 1.630 57.926 56.287 0.014 0.000 1.093 1060 K CB 0.234 32.744 32.500 0.016 0.000 0.873 1060 K HN 0.911 nan 8.250 nan 0.000 0.483 1061 G N 3.184 111.998 108.800 0.024 0.000 2.259 1061 G HA2 -0.225 3.733 3.960 -0.005 0.000 0.217 1061 G HA3 -0.225 3.733 3.960 -0.005 0.000 0.217 1061 G C 0.679 175.589 174.900 0.017 0.000 1.001 1061 G CA 0.135 45.252 45.100 0.029 0.000 0.627 1061 G HN 0.657 nan 8.290 nan 0.000 0.501 1062 D N 1.215 121.617 120.400 0.004 0.000 2.097 1062 D HA 0.248 4.885 4.640 -0.005 0.000 0.195 1062 D C 1.790 178.078 176.300 -0.019 0.000 0.989 1062 D CA 1.651 55.642 54.000 -0.014 0.000 0.827 1062 D CB -0.200 40.590 40.800 -0.018 0.000 0.966 1062 D HN 0.889 nan 8.370 nan 0.000 0.456 1063 A N 0.166 122.984 122.820 -0.003 0.000 2.269 1063 A HA 0.683 5.000 4.320 -0.005 0.000 0.319 1063 A C 0.153 177.756 177.584 0.030 0.000 1.110 1063 A CA -0.522 51.514 52.037 -0.001 0.000 0.847 1063 A CB 1.005 20.007 19.000 0.003 0.000 1.161 1063 A HN 0.166 nan 8.150 nan 0.000 0.497 1064 R N -0.209 120.309 120.500 0.029 0.000 2.774 1064 R HA 0.716 5.053 4.340 -0.005 0.000 0.272 1064 R C -1.827 174.540 176.300 0.112 0.000 1.000 1064 R CA -0.872 55.290 56.100 0.103 0.000 0.906 1064 R CB 1.140 31.477 30.300 0.061 0.000 1.227 1064 R HN 0.456 nan 8.270 nan 0.000 0.468 1065 L N 2.582 123.953 121.223 0.245 0.000 2.272 1065 L HA 0.424 4.762 4.340 -0.005 0.000 0.284 1065 L C -2.184 174.892 176.870 0.344 0.000 1.045 1065 L CA -2.451 52.513 54.840 0.206 0.000 0.842 1065 L CB 1.424 43.560 42.059 0.130 0.000 1.224 1065 L HN 0.553 nan 8.230 nan 0.000 0.430 1066 P HA -0.190 nan 4.420 nan 0.000 0.218 1066 P C 1.546 179.072 177.300 0.375 0.000 1.146 1066 P CA 0.743 64.002 63.100 0.266 0.000 0.813 1066 P CB 0.169 31.943 31.700 0.124 0.000 0.778 1067 L N 0.211 121.573 121.223 0.232 0.000 2.129 1067 L HA -0.167 4.170 4.340 -0.005 0.000 0.212 1067 L C 1.752 178.737 176.870 0.193 0.000 1.087 1067 L CA 1.937 56.869 54.840 0.153 0.000 0.757 1067 L CB -1.070 41.009 42.059 0.033 0.000 0.896 1067 L HN -0.116 nan 8.230 nan 0.000 0.434 1068 K N -1.764 118.781 120.400 0.241 0.000 2.439 1068 K HA -0.136 4.181 4.320 -0.005 0.000 0.197 1068 K C 1.480 178.172 176.600 0.154 0.000 1.041 1068 K CA 0.985 57.329 56.287 0.095 0.000 0.970 1068 K CB -0.150 32.280 32.500 -0.116 0.000 0.773 1068 K HN 0.491 nan 8.250 nan 0.000 0.479 1069 W N 0.407 121.872 121.300 0.275 0.000 3.220 1069 W HA 0.237 4.894 4.660 -0.004 0.000 0.328 1069 W C 0.108 176.871 176.519 0.407 0.000 1.205 1069 W CA -0.391 57.172 57.345 0.364 0.000 1.773 1069 W CB 0.239 29.877 29.460 0.296 0.000 1.086 1069 W HN -0.017 nan 8.180 nan 0.000 0.622 1070 M N 0.754 120.604 119.600 0.416 0.000 2.180 1070 M HA 0.357 4.834 4.480 -0.005 0.000 0.358 1070 M C 0.652 176.800 176.300 -0.253 0.000 1.233 1070 M CA -0.224 55.166 55.300 0.150 0.000 1.114 1070 M CB 1.190 33.818 32.600 0.047 0.000 1.594 1070 M HN -0.258 nan 8.290 nan 0.000 0.467 1071 A N 5.003 127.514 122.820 -0.516 0.000 2.466 1071 A HA 0.246 4.563 4.320 -0.005 0.000 0.238 1071 A C -1.756 175.352 177.584 -0.793 0.000 1.074 1071 A CA -1.142 50.169 52.037 -1.210 0.000 0.774 1071 A CB -0.431 18.258 19.000 -0.519 0.000 1.015 1071 A HN 0.626 nan 8.150 nan 0.000 0.498 1072 P HA -0.245 nan 4.420 nan 0.000 0.216 1072 P C 1.392 178.635 177.300 -0.096 0.000 1.157 1072 P CA 1.804 64.697 63.100 -0.345 0.000 0.880 1072 P CB 0.022 31.544 31.700 -0.296 0.000 0.791 1073 E N -0.718 119.388 120.200 -0.157 0.000 2.204 1073 E HA -0.144 4.203 4.350 -0.005 0.000 0.195 1073 E C 1.285 177.802 176.600 -0.138 0.000 0.990 1073 E CA 1.636 57.987 56.400 -0.080 0.000 0.821 1073 E CB -1.684 27.970 29.700 -0.077 0.000 0.750 1073 E HN 0.199 nan 8.360 nan 0.000 0.477 1074 T N 1.486 115.889 114.554 -0.253 0.000 2.904 1074 T HA 0.070 4.417 4.350 -0.005 0.000 0.267 1074 T C 2.086 176.603 174.700 -0.304 0.000 1.059 1074 T CA 1.067 62.938 62.100 -0.382 0.000 1.137 1074 T CB -0.116 68.450 68.868 -0.503 0.000 0.879 1074 T HN 0.159 nan 8.240 nan 0.000 0.467 1075 I N -0.127 120.280 120.570 -0.272 0.000 2.193 1075 I HA -0.020 4.147 4.170 -0.005 0.000 0.240 1075 I C 1.842 177.749 176.117 -0.351 0.000 1.084 1075 I CA 1.394 62.484 61.300 -0.350 0.000 1.365 1075 I CB -0.319 37.361 38.000 -0.534 0.000 1.064 1075 I HN 0.126 nan 8.210 nan 0.000 0.410 1076 F N 0.529 120.395 119.950 -0.140 0.000 2.335 1076 F HA -0.059 4.466 4.527 -0.004 0.000 0.296 1076 F C 1.559 177.305 175.800 -0.090 0.000 1.091 1076 F CA 0.931 58.867 58.000 -0.107 0.000 1.399 1076 F CB -0.063 38.870 39.000 -0.113 0.000 1.067 1076 F HN 0.077 nan 8.300 nan 0.000 0.520 1077 D N -0.208 120.226 120.400 0.056 0.000 2.469 1077 D HA 0.085 4.722 4.640 -0.005 0.000 0.215 1077 D C 0.561 176.842 176.300 -0.033 0.000 1.154 1077 D CA 0.101 54.108 54.000 0.012 0.000 0.832 1077 D CB -0.064 40.738 40.800 0.003 0.000 1.008 1077 D HN 0.241 nan 8.370 nan 0.000 0.506 1078 R N -0.415 120.037 120.500 -0.079 0.000 3.591 1078 R HA -0.171 4.166 4.340 -0.005 0.000 0.268 1078 R C -0.968 175.242 176.300 -0.151 0.000 1.102 1078 R CA 0.310 56.343 56.100 -0.111 0.000 0.732 1078 R CB -2.781 27.512 30.300 -0.011 0.000 1.117 1078 R HN 0.024 nan 8.270 nan 0.000 0.472 1079 V N 2.167 121.961 119.914 -0.200 0.000 2.385 1079 V HA 0.266 4.383 4.120 -0.005 0.000 0.269 1079 V C -0.157 175.792 176.094 -0.241 0.000 1.043 1079 V CA -0.121 62.102 62.300 -0.128 0.000 0.906 1079 V CB 0.411 32.194 31.823 -0.067 0.000 0.995 1079 V HN 0.213 nan 8.190 nan 0.000 0.467 1080 Y N 3.683 124.007 120.300 0.040 0.000 2.331 1080 Y HA 0.604 5.152 4.550 -0.004 0.000 0.338 1080 Y C 0.756 176.696 175.900 0.066 0.000 0.976 1080 Y CA -0.424 57.713 58.100 0.062 0.000 1.137 1080 Y CB 1.953 40.449 38.460 0.061 0.000 1.172 1080 Y HN 0.749 nan 8.280 nan 0.000 0.478 1081 T N -0.992 113.693 114.554 0.219 0.000 2.804 1081 T HA 0.293 4.640 4.350 -0.005 0.000 0.290 1081 T C 0.371 175.193 174.700 0.204 0.000 1.099 1081 T CA -0.719 61.483 62.100 0.170 0.000 1.011 1081 T CB 1.142 70.078 68.868 0.113 0.000 1.291 1081 T HN 0.397 nan 8.240 nan 0.000 0.523 1082 I N 0.848 121.526 120.570 0.180 0.000 2.361 1082 I HA -0.069 4.098 4.170 -0.005 0.000 0.251 1082 I C 2.254 178.504 176.117 0.222 0.000 1.133 1082 I CA 1.567 63.011 61.300 0.239 0.000 1.413 1082 I CB -0.516 37.614 38.000 0.215 0.000 1.073 1082 I HN 0.560 nan 8.210 nan 0.000 0.424 1083 Q N -0.102 119.782 119.800 0.140 0.000 2.230 1083 Q HA -0.061 4.276 4.340 -0.005 0.000 0.202 1083 Q C 2.477 178.587 176.000 0.183 0.000 0.963 1083 Q CA 1.448 57.312 55.803 0.101 0.000 0.866 1083 Q CB -0.546 28.232 28.738 0.066 0.000 0.931 1083 Q HN 0.706 nan 8.270 nan 0.000 0.452 1084 S N 0.398 116.221 115.700 0.205 0.000 2.406 1084 S HA -0.109 4.358 4.470 -0.005 0.000 0.228 1084 S C 1.338 176.170 174.600 0.387 0.000 1.020 1084 S CA 1.014 59.364 58.200 0.251 0.000 0.965 1084 S CB -0.054 63.230 63.200 0.140 0.000 0.798 1084 S HN 0.129 nan 8.310 nan 0.000 0.488 1085 D N 1.566 122.205 120.400 0.398 0.000 2.178 1085 D HA 0.002 4.639 4.640 -0.005 0.000 0.202 1085 D C 2.031 178.668 176.300 0.562 0.000 0.974 1085 D CA 0.711 55.016 54.000 0.508 0.000 0.841 1085 D CB -0.394 40.735 40.800 0.548 0.000 0.953 1085 D HN 0.328 nan 8.370 nan 0.000 0.478 1086 V N 0.830 120.920 119.914 0.293 0.000 2.343 1086 V HA -0.196 3.921 4.120 -0.005 0.000 0.247 1086 V C 2.184 178.486 176.094 0.348 0.000 1.051 1086 V CA 1.248 63.574 62.300 0.044 0.000 1.036 1086 V CB -0.475 31.179 31.823 -0.280 0.000 0.654 1086 V HN 0.397 nan 8.190 nan 0.000 0.451 1087 W N 1.327 122.783 121.300 0.261 0.000 2.333 1087 W HA -0.230 4.427 4.660 -0.005 0.000 0.316 1087 W C 2.528 179.340 176.519 0.489 0.000 1.215 1087 W CA 2.281 59.861 57.345 0.391 0.000 1.278 1087 W CB -0.698 28.959 29.460 0.328 0.000 1.154 1087 W HN 0.335 nan 8.180 nan 0.000 0.486 1088 S N 0.815 116.994 115.700 0.799 0.000 2.383 1088 S HA -0.255 4.212 4.470 -0.005 0.000 0.229 1088 S C 1.564 176.534 174.600 0.616 0.000 1.030 1088 S CA 1.711 60.351 58.200 0.734 0.000 1.002 1088 S CB -1.115 62.482 63.200 0.661 0.000 0.829 1088 S HN 0.351 nan 8.310 nan 0.000 0.467 1089 F N 2.653 122.855 119.950 0.419 0.000 2.171 1089 F HA -0.024 4.500 4.527 -0.005 0.000 0.300 1089 F C 2.255 178.198 175.800 0.238 0.000 1.090 1089 F CA 1.200 59.409 58.000 0.347 0.000 1.293 1089 F CB -1.003 38.247 39.000 0.417 0.000 1.013 1089 F HN 0.205 nan 8.300 nan 0.000 0.486 1090 G N 0.058 108.897 108.800 0.065 0.000 2.440 1090 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.218 1090 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.218 1090 G C 1.722 176.665 174.900 0.073 0.000 1.154 1090 G CA 1.320 46.237 45.100 -0.305 0.000 0.767 1090 G HN 0.354 nan 8.290 nan 0.000 0.552 1091 V N 0.857 121.031 119.914 0.433 0.000 2.343 1091 V HA -0.120 3.997 4.120 -0.005 0.000 0.247 1091 V C 2.642 178.929 176.094 0.321 0.000 1.051 1091 V CA 1.497 64.001 62.300 0.339 0.000 1.036 1091 V CB -0.514 31.307 31.823 -0.003 0.000 0.654 1091 V HN 0.360 nan 8.190 nan 0.000 0.451 1092 L N -0.110 121.309 121.223 0.326 0.000 2.083 1092 L HA -0.115 4.222 4.340 -0.005 0.000 0.209 1092 L C 2.158 179.105 176.870 0.129 0.000 1.083 1092 L CA 1.765 56.778 54.840 0.288 0.000 0.752 1092 L CB -0.751 41.455 42.059 0.245 0.000 0.899 1092 L HN 0.209 nan 8.230 nan 0.000 0.433 1093 L N -2.117 119.070 121.223 -0.059 0.000 2.046 1093 L HA -0.254 4.084 4.340 -0.005 0.000 0.208 1093 L C 2.440 179.458 176.870 0.248 0.000 1.077 1093 L CA 1.823 56.669 54.840 0.009 0.000 0.747 1093 L CB -0.778 41.159 42.059 -0.204 0.000 0.896 1093 L HN 0.485 nan 8.230 nan 0.000 0.432 1094 W N 1.432 122.785 121.300 0.090 0.000 2.358 1094 W HA -0.209 4.448 4.660 -0.005 0.000 0.303 1094 W C 2.452 179.046 176.519 0.126 0.000 1.208 1094 W CA 1.724 59.157 57.345 0.146 0.000 1.274 1094 W CB 0.034 29.604 29.460 0.182 0.000 1.138 1094 W HN 0.104 nan 8.180 nan 0.000 0.515 1095 E N 0.038 120.497 120.200 0.432 0.000 2.077 1095 E HA -0.264 4.084 4.350 -0.005 0.000 0.193 1095 E C 2.079 178.704 176.600 0.041 0.000 0.989 1095 E CA 1.847 58.413 56.400 0.276 0.000 0.800 1095 E CB -0.515 29.403 29.700 0.363 0.000 0.746 1095 E HN 0.384 nan 8.360 nan 0.000 0.452 1096 I N 0.069 120.660 120.570 0.035 0.000 2.179 1096 I HA -0.243 3.924 4.170 -0.005 0.000 0.242 1096 I C 1.626 177.521 176.117 -0.370 0.000 1.088 1096 I CA 1.190 62.401 61.300 -0.149 0.000 1.357 1096 I CB -0.096 37.813 38.000 -0.152 0.000 1.051 1096 I HN 0.030 nan 8.210 nan 0.000 0.409 1097 F N 0.237 120.093 119.950 -0.157 0.000 2.797 1097 F HA -0.002 4.523 4.527 -0.004 0.000 0.302 1097 F C 2.255 177.899 175.800 -0.261 0.000 1.130 1097 F CA 0.336 58.219 58.000 -0.194 0.000 1.387 1097 F CB -0.238 38.675 39.000 -0.146 0.000 1.107 1097 F HN 0.062 nan 8.300 nan 0.000 0.577 1098 S N -0.701 114.813 115.700 -0.310 0.000 2.540 1098 S HA 0.164 4.631 4.470 -0.005 0.000 0.218 1098 S C 0.695 175.213 174.600 -0.136 0.000 0.977 1098 S CA -0.199 57.803 58.200 -0.329 0.000 0.918 1098 S CB -0.544 62.148 63.200 -0.846 0.000 0.806 1098 S HN 0.282 nan 8.310 nan 0.000 0.496 1099 L N 1.163 122.230 121.223 -0.260 0.000 3.713 1099 L HA -0.217 4.121 4.340 -0.005 0.000 0.499 1099 L C 1.098 177.871 176.870 -0.162 0.000 1.281 1099 L CA 0.313 54.958 54.840 -0.325 0.000 0.796 1099 L CB -2.163 39.552 42.059 -0.574 0.000 1.535 1099 L HN 0.741 nan 8.230 nan 0.000 0.851 1100 G N -1.228 107.525 108.800 -0.079 0.000 2.137 1100 G HA2 -0.063 3.895 3.960 -0.005 0.000 0.237 1100 G HA3 -0.063 3.895 3.960 -0.005 0.000 0.237 1100 G C 0.464 175.409 174.900 0.076 0.000 1.002 1100 G CA 0.265 45.376 45.100 0.017 0.000 0.702 1100 G HN 1.331 nan 8.290 nan 0.000 0.515 1101 A N -0.311 122.556 122.820 0.078 0.000 2.346 1101 A HA 0.769 5.086 4.320 -0.005 0.000 0.252 1101 A C 1.000 178.788 177.584 0.341 0.000 1.089 1101 A CA 0.918 53.060 52.037 0.175 0.000 0.797 1101 A CB 0.704 19.790 19.000 0.142 0.000 1.047 1101 A HN 1.587 nan 8.150 nan 0.000 0.494 1102 S N 0.945 116.822 115.700 0.295 0.000 2.513 1102 S HA 0.502 4.969 4.470 -0.005 0.000 0.276 1102 S C -2.422 172.245 174.600 0.112 0.000 1.254 1102 S CA -1.429 56.912 58.200 0.235 0.000 1.053 1102 S CB 0.058 63.352 63.200 0.157 0.000 0.958 1102 S HN 0.470 nan 8.310 nan 0.000 0.491 1103 P HA 0.132 nan 4.420 nan 0.000 0.268 1103 P C -0.903 176.067 177.300 -0.550 0.000 1.208 1103 P CA 0.190 62.785 63.100 -0.842 0.000 0.777 1103 P CB -0.105 31.021 31.700 -0.956 0.000 0.875 1104 Y N -1.317 118.576 120.300 -0.679 0.000 3.027 1104 Y HA -0.161 4.386 4.550 -0.005 0.000 0.195 1104 Y C -1.599 174.165 175.900 -0.227 0.000 1.381 1104 Y CA -0.416 57.452 58.100 -0.387 0.000 1.015 1104 Y CB -2.572 35.673 38.460 -0.359 0.000 1.329 1104 Y HN 0.375 nan 8.280 nan 0.000 0.462 1105 P HA 0.163 nan 4.420 nan 0.000 0.263 1105 P C 1.268 178.580 177.300 0.020 0.000 1.195 1105 P CA 1.795 64.907 63.100 0.019 0.000 0.762 1105 P CB 1.176 32.925 31.700 0.081 0.000 0.799 1106 G N 1.942 110.748 108.800 0.010 0.000 2.304 1106 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.252 1106 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.252 1106 G C 0.134 175.029 174.900 -0.009 0.000 1.014 1106 G CA 0.110 45.214 45.100 0.006 0.000 0.619 1106 G HN 0.557 nan 8.290 nan 0.000 0.525 1107 V N 1.937 121.842 119.914 -0.016 0.000 2.585 1107 V HA 0.284 4.401 4.120 -0.005 0.000 0.296 1107 V C 0.915 176.938 176.094 -0.119 0.000 1.035 1107 V CA 0.300 62.577 62.300 -0.039 0.000 1.084 1107 V CB 1.327 33.138 31.823 -0.020 0.000 0.953 1107 V HN 0.348 nan 8.190 nan 0.000 0.483 1108 K N 4.975 125.320 120.400 -0.091 0.000 2.276 1108 K HA 0.376 4.694 4.320 -0.005 0.000 0.285 1108 K C -0.445 176.041 176.600 -0.191 0.000 1.062 1108 K CA -0.543 55.675 56.287 -0.115 0.000 0.918 1108 K CB 0.803 33.272 32.500 -0.052 0.000 1.055 1108 K HN 0.441 nan 8.250 nan 0.000 0.477 1109 I N 5.632 126.023 120.570 -0.299 0.000 2.227 1109 I HA 0.006 4.173 4.170 -0.005 0.000 0.297 1109 I C 0.262 176.294 176.117 -0.142 0.000 1.173 1109 I CA -0.089 60.956 61.300 -0.424 0.000 1.356 1109 I CB -1.344 36.332 38.000 -0.540 0.000 1.485 1109 I HN 0.676 nan 8.210 nan 0.000 0.604 1110 D N 3.769 124.158 120.400 -0.019 0.000 2.689 1110 D HA 0.329 4.966 4.640 -0.005 0.000 0.255 1110 D C 0.976 177.307 176.300 0.051 0.000 1.113 1110 D CA -0.187 53.818 54.000 0.008 0.000 1.115 1110 D CB 0.513 41.315 40.800 0.004 0.000 1.334 1110 D HN 0.159 nan 8.370 nan 0.000 0.621 1111 E N -0.354 119.858 120.200 0.021 0.000 2.160 1111 E HA -0.247 4.101 4.350 -0.005 0.000 0.195 1111 E C 1.666 178.296 176.600 0.049 0.000 0.991 1111 E CA 2.137 58.550 56.400 0.022 0.000 0.810 1111 E CB -0.892 28.819 29.700 0.018 0.000 0.742 1111 E HN 0.616 nan 8.360 nan 0.000 0.466 1112 E N -0.500 119.731 120.200 0.052 0.000 2.031 1112 E HA -0.096 4.251 4.350 -0.005 0.000 0.193 1112 E C 1.770 178.398 176.600 0.046 0.000 0.994 1112 E CA 1.428 57.855 56.400 0.046 0.000 0.800 1112 E CB -0.643 29.083 29.700 0.043 0.000 0.752 1112 E HN 0.581 nan 8.360 nan 0.000 0.447 1113 F N 0.711 120.618 119.950 -0.072 0.000 2.087 1113 F HA -0.319 4.205 4.527 -0.004 0.000 0.299 1113 F C 2.210 177.946 175.800 -0.107 0.000 1.100 1113 F CA 2.041 59.969 58.000 -0.119 0.000 1.226 1113 F CB -0.808 38.080 39.000 -0.186 0.000 0.983 1113 F HN 0.190 nan 8.300 nan 0.000 0.479 1114 C N 0.925 120.129 119.300 -0.160 0.000 2.413 1114 C HA -0.157 4.300 4.460 -0.005 0.000 0.276 1114 C C 2.881 177.877 174.990 0.010 0.000 1.236 1114 C CA 1.304 60.204 59.018 -0.198 0.000 1.735 1114 C CB -1.358 26.279 27.740 -0.171 0.000 2.031 1114 C HN 0.517 nan 8.230 nan 0.000 0.474 1115 R N 0.700 121.240 120.500 0.067 0.000 2.080 1115 R HA -0.143 4.194 4.340 -0.005 0.000 0.236 1115 R C 2.532 178.784 176.300 -0.080 0.000 1.137 1115 R CA 1.604 57.724 56.100 0.034 0.000 0.943 1115 R CB -0.312 29.998 30.300 0.017 0.000 0.846 1115 R HN 0.548 nan 8.270 nan 0.000 0.431 1116 R N 0.162 120.584 120.500 -0.129 0.000 2.117 1116 R HA -0.193 4.145 4.340 -0.005 0.000 0.243 1116 R C 2.357 178.539 176.300 -0.196 0.000 1.143 1116 R CA 1.409 57.420 56.100 -0.148 0.000 0.968 1116 R CB -0.497 29.716 30.300 -0.146 0.000 0.863 1116 R HN 0.192 nan 8.270 nan 0.000 0.444 1117 L N 1.530 122.551 121.223 -0.338 0.000 1.994 1117 L HA -0.159 4.178 4.340 -0.005 0.000 0.208 1117 L C 2.287 179.079 176.870 -0.130 0.000 1.071 1117 L CA 1.808 56.465 54.840 -0.306 0.000 0.745 1117 L CB -0.397 41.328 42.059 -0.558 0.000 0.892 1117 L HN -0.008 nan 8.230 nan 0.000 0.431 1118 K N -0.891 119.441 120.400 -0.114 0.000 2.211 1118 K HA -0.243 4.074 4.320 -0.005 0.000 0.204 1118 K C 1.954 178.485 176.600 -0.115 0.000 1.047 1118 K CA 1.466 57.671 56.287 -0.137 0.000 0.935 1118 K CB 0.091 32.408 32.500 -0.305 0.000 0.728 1118 K HN 0.244 nan 8.250 nan 0.000 0.452 1119 E N -1.096 119.043 120.200 -0.102 0.000 2.216 1119 E HA -0.048 4.299 4.350 -0.005 0.000 0.192 1119 E C 0.879 177.450 176.600 -0.049 0.000 0.988 1119 E CA 1.196 57.549 56.400 -0.078 0.000 0.834 1119 E CB 0.414 30.070 29.700 -0.073 0.000 0.772 1119 E HN 0.471 nan 8.360 nan 0.000 0.479 1120 G N -1.151 107.629 108.800 -0.033 0.000 2.370 1120 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.174 1120 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.174 1120 G C 0.239 175.142 174.900 0.004 0.000 1.002 1120 G CA -0.017 45.080 45.100 -0.005 0.000 0.730 1120 G HN 0.186 nan 8.290 nan 0.000 0.497 1121 T N 3.054 117.596 114.554 -0.020 0.000 2.888 1121 T HA 0.563 4.910 4.350 -0.005 0.000 0.301 1121 T C 0.325 175.025 174.700 0.000 0.000 1.001 1121 T CA 0.268 62.361 62.100 -0.011 0.000 1.147 1121 T CB 0.987 69.831 68.868 -0.040 0.000 0.931 1121 T HN 0.294 nan 8.240 nan 0.000 0.541 1122 R N 2.119 122.634 120.500 0.026 0.000 2.836 1122 R HA 0.429 4.766 4.340 -0.005 0.000 0.269 1122 R C -0.130 176.163 176.300 -0.012 0.000 1.010 1122 R CA -1.022 55.063 56.100 -0.026 0.000 0.930 1122 R CB 1.303 31.643 30.300 0.067 0.000 1.218 1122 R HN 0.597 nan 8.270 nan 0.000 0.473 1123 M N 1.952 121.412 119.600 -0.233 0.000 2.250 1123 M HA 0.113 4.590 4.480 -0.005 0.000 0.337 1123 M C 0.841 177.265 176.300 0.207 0.000 1.161 1123 M CA 0.789 55.969 55.300 -0.199 0.000 1.088 1123 M CB 0.306 32.473 32.600 -0.722 0.000 1.639 1123 M HN 0.149 nan 8.290 nan 0.000 0.447 1124 R N 1.121 121.725 120.500 0.172 0.000 2.726 1124 R HA 0.447 4.784 4.340 -0.005 0.000 0.272 1124 R C 0.002 176.373 176.300 0.118 0.000 1.097 1124 R CA -0.544 55.643 56.100 0.145 0.000 1.198 1124 R CB 0.329 30.662 30.300 0.055 0.000 1.114 1124 R HN 0.793 nan 8.270 nan 0.000 0.550 1125 A N 2.799 125.343 122.820 -0.460 0.000 2.511 1125 A HA 0.214 4.531 4.320 -0.005 0.000 0.242 1125 A C -1.869 175.587 177.584 -0.212 0.000 1.069 1125 A CA -1.007 50.630 52.037 -0.666 0.000 0.763 1125 A CB -0.375 18.054 19.000 -0.951 0.000 1.001 1125 A HN 0.443 nan 8.150 nan 0.000 0.498 1126 P HA 0.206 nan 4.420 nan 0.000 0.276 1126 P C -0.248 176.833 177.300 -0.366 0.000 1.261 1126 P CA -0.390 62.428 63.100 -0.469 0.000 0.800 1126 P CB 0.645 31.767 31.700 -0.963 0.000 1.066 1127 D N -0.606 119.516 120.400 -0.464 0.000 2.218 1127 D HA -0.120 4.518 4.640 -0.005 0.000 0.204 1127 D C 0.857 176.736 176.300 -0.701 0.000 0.976 1127 D CA 1.767 55.386 54.000 -0.635 0.000 0.853 1127 D CB -0.285 39.956 40.800 -0.932 0.000 0.939 1127 D HN 0.470 nan 8.370 nan 0.000 0.481 1128 Y N -0.442 119.763 120.300 -0.158 0.000 2.584 1128 Y HA 0.215 4.762 4.550 -0.004 0.000 0.254 1128 Y C 1.061 177.029 175.900 0.112 0.000 1.177 1128 Y CA -0.380 57.672 58.100 -0.080 0.000 1.216 1128 Y CB 0.113 38.328 38.460 -0.410 0.000 1.172 1128 Y HN -0.288 nan 8.280 nan 0.000 0.529 1129 T N 1.337 115.949 114.554 0.098 0.000 2.898 1129 T HA 0.259 4.606 4.350 -0.005 0.000 0.301 1129 T C 0.635 175.301 174.700 -0.056 0.000 1.049 1129 T CA -0.191 61.885 62.100 -0.040 0.000 1.095 1129 T CB 0.506 69.276 68.868 -0.163 0.000 0.976 1129 T HN 0.392 nan 8.240 nan 0.000 0.539 1130 T N 2.569 117.027 114.554 -0.160 0.000 2.902 1130 T HA 0.430 4.778 4.350 -0.005 0.000 0.280 1130 T C -1.890 172.766 174.700 -0.074 0.000 0.992 1130 T CA -1.731 60.323 62.100 -0.076 0.000 1.015 1130 T CB 0.971 69.801 68.868 -0.063 0.000 1.044 1130 T HN 0.290 nan 8.240 nan 0.000 0.520 1131 P HA -0.066 nan 4.420 nan 0.000 0.216 1131 P C 1.149 178.462 177.300 0.021 0.000 1.150 1131 P CA 1.048 64.164 63.100 0.027 0.000 0.837 1131 P CB 0.055 31.773 31.700 0.030 0.000 0.786 1132 E N -1.480 118.713 120.200 -0.011 0.000 2.106 1132 E HA -0.105 4.242 4.350 -0.005 0.000 0.192 1132 E C 1.948 178.520 176.600 -0.046 0.000 0.984 1132 E CA 1.131 57.531 56.400 0.001 0.000 0.806 1132 E CB -0.731 28.971 29.700 0.003 0.000 0.750 1132 E HN 0.140 nan 8.360 nan 0.000 0.458 1133 M N -0.707 118.794 119.600 -0.165 0.000 2.254 1133 M HA -0.084 4.393 4.480 -0.005 0.000 0.265 1133 M C 1.978 178.150 176.300 -0.214 0.000 1.066 1133 M CA 1.211 56.329 55.300 -0.303 0.000 1.123 1133 M CB -0.665 31.462 32.600 -0.790 0.000 1.388 1133 M HN 0.195 nan 8.290 nan 0.000 0.425 1134 Y N 1.261 121.411 120.300 -0.251 0.000 2.263 1134 Y HA -0.237 4.310 4.550 -0.005 0.000 0.292 1134 Y C 2.567 178.368 175.900 -0.165 0.000 1.130 1134 Y CA 1.905 59.894 58.100 -0.185 0.000 1.179 1134 Y CB -0.418 37.978 38.460 -0.106 0.000 0.998 1134 Y HN 0.255 nan 8.280 nan 0.000 0.532 1135 Q N 0.009 119.703 119.800 -0.177 0.000 2.077 1135 Q HA -0.178 4.159 4.340 -0.005 0.000 0.206 1135 Q C 2.101 177.940 176.000 -0.268 0.000 0.989 1135 Q CA 2.927 58.599 55.803 -0.218 0.000 0.853 1135 Q CB -0.814 27.878 28.738 -0.077 0.000 0.907 1135 Q HN 0.448 nan 8.270 nan 0.000 0.418 1136 T N 0.423 114.864 114.554 -0.190 0.000 2.759 1136 T HA -0.159 4.189 4.350 -0.005 0.000 0.269 1136 T C 1.759 176.235 174.700 -0.373 0.000 1.042 1136 T CA 1.676 63.673 62.100 -0.171 0.000 1.140 1136 T CB -0.227 68.640 68.868 -0.002 0.000 0.864 1136 T HN 0.307 nan 8.240 nan 0.000 0.455 1137 M N 0.473 119.735 119.600 -0.564 0.000 2.065 1137 M HA -0.042 4.435 4.480 -0.005 0.000 0.259 1137 M C 2.235 177.737 176.300 -1.331 0.000 1.069 1137 M CA 1.674 56.322 55.300 -1.088 0.000 1.110 1137 M CB -0.661 31.275 32.600 -1.108 0.000 1.328 1137 M HN 0.184 nan 8.290 nan 0.000 0.405 1138 L N -0.130 120.566 121.223 -0.879 0.000 2.042 1138 L HA -0.268 4.069 4.340 -0.005 0.000 0.210 1138 L C 2.012 178.707 176.870 -0.292 0.000 1.076 1138 L CA 1.066 55.618 54.840 -0.481 0.000 0.749 1138 L CB -0.975 40.833 42.059 -0.420 0.000 0.893 1138 L HN 0.311 nan 8.230 nan 0.000 0.432 1139 D N -0.397 119.833 120.400 -0.284 0.000 2.097 1139 D HA -0.167 4.471 4.640 -0.005 0.000 0.195 1139 D C 2.256 178.490 176.300 -0.110 0.000 0.989 1139 D CA 1.362 55.281 54.000 -0.136 0.000 0.827 1139 D CB -0.445 40.272 40.800 -0.138 0.000 0.966 1139 D HN 0.364 nan 8.370 nan 0.000 0.456 1140 C N 0.246 119.384 119.300 -0.270 0.000 2.419 1140 C HA -0.113 4.344 4.460 -0.005 0.000 0.281 1140 C C 1.700 176.628 174.990 -0.104 0.000 1.336 1140 C CA -0.125 58.767 59.018 -0.209 0.000 1.770 1140 C CB -0.967 26.582 27.740 -0.318 0.000 1.929 1140 C HN 0.438 nan 8.230 nan 0.000 0.509 1141 W N 0.492 121.617 121.300 -0.292 0.000 3.391 1141 W HA 0.249 4.907 4.660 -0.005 0.000 0.372 1141 W C 1.056 177.585 176.519 0.017 0.000 1.171 1141 W CA -0.625 56.383 57.345 -0.561 0.000 1.862 1141 W CB -1.759 27.161 29.460 -0.900 0.000 1.048 1141 W HN 0.455 nan 8.180 nan 0.000 0.726 1142 H N 0.205 119.410 119.070 0.225 0.000 3.001 1142 H HA 0.011 4.564 4.556 -0.005 0.000 0.334 1142 H C 1.538 177.066 175.328 0.332 0.000 1.034 1142 H CA 1.644 57.820 56.048 0.213 0.000 1.420 1142 H CB 1.110 30.939 29.762 0.111 0.000 1.405 1142 H HN 0.209 nan 8.280 nan 0.000 0.593 1143 G N 4.093 113.078 108.800 0.309 0.000 2.432 1143 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.219 1143 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.219 1143 G C 0.258 175.327 174.900 0.282 0.000 1.135 1143 G CA 0.151 45.411 45.100 0.267 0.000 0.767 1143 G HN 0.649 nan 8.290 nan 0.000 0.550 1144 E N 0.884 121.368 120.200 0.474 0.000 2.089 1144 E HA 0.178 4.525 4.350 -0.005 0.000 0.284 1144 E C -1.666 175.007 176.600 0.122 0.000 1.023 1144 E CA -1.962 54.570 56.400 0.219 0.000 0.819 1144 E CB 1.899 31.679 29.700 0.132 0.000 1.076 1144 E HN 0.043 nan 8.360 nan 0.000 0.396 1145 P HA -0.259 nan 4.420 nan 0.000 0.216 1145 P C 1.448 178.754 177.300 0.010 0.000 1.153 1145 P CA 1.387 64.533 63.100 0.077 0.000 0.858 1145 P CB 0.149 31.884 31.700 0.060 0.000 0.789 1146 S N -1.622 114.062 115.700 -0.026 0.000 2.474 1146 S HA -0.127 4.340 4.470 -0.005 0.000 0.235 1146 S C 1.701 176.226 174.600 -0.125 0.000 0.997 1146 S CA 0.784 58.949 58.200 -0.058 0.000 0.949 1146 S CB -0.837 62.336 63.200 -0.046 0.000 0.766 1146 S HN 0.098 nan 8.310 nan 0.000 0.517 1147 Q N 0.702 120.358 119.800 -0.241 0.000 2.356 1147 Q HA 0.287 4.624 4.340 -0.005 0.000 0.205 1147 Q C 0.325 176.134 176.000 -0.318 0.000 0.901 1147 Q CA 0.151 55.697 55.803 -0.428 0.000 0.938 1147 Q CB 0.016 28.118 28.738 -1.060 0.000 1.081 1147 Q HN 0.630 nan 8.270 nan 0.000 0.517 1148 R N 2.093 122.506 120.500 -0.144 0.000 2.694 1148 R HA 0.143 4.480 4.340 -0.005 0.000 0.268 1148 R C -2.075 174.172 176.300 -0.088 0.000 1.061 1148 R CA -1.352 54.725 56.100 -0.039 0.000 1.133 1148 R CB -0.326 29.999 30.300 0.041 0.000 1.020 1148 R HN -0.002 nan 8.270 nan 0.000 0.475 1149 P HA -0.045 nan 4.420 nan 0.000 0.270 1149 P C -0.275 176.925 177.300 -0.167 0.000 1.223 1149 P CA -0.103 62.930 63.100 -0.113 0.000 0.785 1149 P CB 0.414 32.053 31.700 -0.101 0.000 0.923 1150 T N -1.809 112.666 114.554 -0.133 0.000 2.849 1150 T HA 0.248 4.595 4.350 -0.005 0.000 0.284 1150 T C 1.074 175.664 174.700 -0.184 0.000 1.004 1150 T CA -0.284 61.725 62.100 -0.151 0.000 1.021 1150 T CB 0.035 68.877 68.868 -0.043 0.000 1.013 1150 T HN 0.074 nan 8.240 nan 0.000 0.527 1151 F N 0.684 120.598 119.950 -0.060 0.000 2.171 1151 F HA -0.035 4.489 4.527 -0.004 0.000 0.300 1151 F C 3.040 178.791 175.800 -0.081 0.000 1.090 1151 F CA 1.372 59.298 58.000 -0.123 0.000 1.293 1151 F CB -0.995 37.913 39.000 -0.153 0.000 1.013 1151 F HN 0.565 nan 8.300 nan 0.000 0.486 1152 S N -0.350 115.422 115.700 0.121 0.000 2.356 1152 S HA -0.210 4.257 4.470 -0.005 0.000 0.223 1152 S C 1.923 176.568 174.600 0.076 0.000 1.032 1152 S CA 1.493 59.742 58.200 0.082 0.000 1.005 1152 S CB -0.370 62.867 63.200 0.062 0.000 0.867 1152 S HN 0.451 nan 8.310 nan 0.000 0.449 1153 E N 0.856 121.084 120.200 0.047 0.000 2.077 1153 E HA -0.110 4.237 4.350 -0.005 0.000 0.193 1153 E C 2.032 178.688 176.600 0.092 0.000 0.989 1153 E CA 0.963 57.391 56.400 0.047 0.000 0.800 1153 E CB -0.296 29.402 29.700 -0.003 0.000 0.746 1153 E HN 0.402 nan 8.360 nan 0.000 0.452 1154 L N 0.385 121.654 121.223 0.076 0.000 2.083 1154 L HA -0.182 4.156 4.340 -0.005 0.000 0.209 1154 L C 2.435 179.432 176.870 0.212 0.000 1.083 1154 L CA 0.616 55.543 54.840 0.145 0.000 0.752 1154 L CB -0.350 41.747 42.059 0.063 0.000 0.899 1154 L HN 0.052 nan 8.230 nan 0.000 0.433 1155 V N -0.058 119.955 119.914 0.165 0.000 2.287 1155 V HA -0.335 3.782 4.120 -0.005 0.000 0.248 1155 V C 2.500 178.785 176.094 0.319 0.000 1.053 1155 V CA 2.170 64.596 62.300 0.210 0.000 1.027 1155 V CB -0.444 31.435 31.823 0.092 0.000 0.646 1155 V HN 0.514 nan 8.190 nan 0.000 0.447 1156 E N -0.506 119.826 120.200 0.221 0.000 2.051 1156 E HA -0.306 4.041 4.350 -0.005 0.000 0.192 1156 E C 2.252 178.972 176.600 0.199 0.000 0.991 1156 E CA 1.771 58.287 56.400 0.192 0.000 0.799 1156 E CB -0.186 29.597 29.700 0.139 0.000 0.748 1156 E HN 0.776 nan 8.360 nan 0.000 0.449 1157 H N 0.248 119.383 119.070 0.108 0.000 2.326 1157 H HA -0.038 4.516 4.556 -0.004 0.000 0.301 1157 H C 2.008 177.395 175.328 0.098 0.000 1.081 1157 H CA 1.785 57.881 56.048 0.081 0.000 1.334 1157 H CB -0.199 29.601 29.762 0.063 0.000 1.385 1157 H HN 0.147 nan 8.280 nan 0.000 0.504 1158 L N -0.724 120.559 121.223 0.100 0.000 2.141 1158 L HA -0.020 4.318 4.340 -0.005 0.000 0.209 1158 L C 2.788 179.646 176.870 -0.020 0.000 1.094 1158 L CA 0.907 55.794 54.840 0.079 0.000 0.763 1158 L CB -0.670 41.599 42.059 0.350 0.000 0.908 1158 L HN 0.468 nan 8.230 nan 0.000 0.437 1159 G N 0.092 108.901 108.800 0.014 0.000 2.440 1159 G HA2 -0.278 3.680 3.960 -0.005 0.000 0.218 1159 G HA3 -0.278 3.680 3.960 -0.005 0.000 0.218 1159 G C 1.393 176.163 174.900 -0.218 0.000 1.154 1159 G CA 0.740 45.643 45.100 -0.328 0.000 0.767 1159 G HN 0.309 nan 8.290 nan 0.000 0.552 1160 N N 0.511 119.147 118.700 -0.107 0.000 2.120 1160 N HA -0.024 4.714 4.740 -0.005 0.000 0.188 1160 N C 2.294 177.722 175.510 -0.136 0.000 1.024 1160 N CA 0.663 53.655 53.050 -0.096 0.000 0.852 1160 N CB -0.426 38.039 38.487 -0.037 0.000 1.003 1160 N HN 0.290 nan 8.380 nan 0.000 0.424 1161 L N 0.132 121.233 121.223 -0.203 0.000 2.083 1161 L HA -0.131 4.206 4.340 -0.005 0.000 0.209 1161 L C 2.195 178.997 176.870 -0.114 0.000 1.083 1161 L CA 0.548 55.284 54.840 -0.173 0.000 0.752 1161 L CB -0.361 41.559 42.059 -0.231 0.000 0.899 1161 L HN 0.146 nan 8.230 nan 0.000 0.433 1162 L N -0.119 121.011 121.223 -0.155 0.000 2.017 1162 L HA -0.235 4.102 4.340 -0.005 0.000 0.208 1162 L C 2.560 179.349 176.870 -0.135 0.000 1.073 1162 L CA 1.818 56.560 54.840 -0.163 0.000 0.745 1162 L CB -0.604 41.262 42.059 -0.320 0.000 0.894 1162 L HN 0.234 nan 8.230 nan 0.000 0.432 1163 Q N -0.994 118.716 119.800 -0.150 0.000 2.084 1163 Q HA -0.153 4.185 4.340 -0.005 0.000 0.202 1163 Q C 2.224 178.185 176.000 -0.065 0.000 0.978 1163 Q CA 1.581 57.321 55.803 -0.105 0.000 0.844 1163 Q CB -0.346 28.331 28.738 -0.101 0.000 0.898 1163 Q HN 0.669 nan 8.270 nan 0.000 0.426 1164 A N 1.196 123.981 122.820 -0.058 0.000 1.933 1164 A HA -0.246 4.071 4.320 -0.005 0.000 0.218 1164 A C 1.781 179.359 177.584 -0.011 0.000 1.175 1164 A CA 1.757 53.774 52.037 -0.034 0.000 0.628 1164 A CB -0.715 18.266 19.000 -0.031 0.000 0.814 1164 A HN 0.387 nan 8.150 nan 0.000 0.444 1165 N N 0.017 118.720 118.700 0.004 0.000 2.166 1165 N HA -0.060 4.677 4.740 -0.005 0.000 0.186 1165 N C 1.304 176.860 175.510 0.077 0.000 1.019 1165 N CA 1.608 54.704 53.050 0.077 0.000 0.856 1165 N CB -0.237 38.298 38.487 0.080 0.000 0.993 1165 N HN 0.355 nan 8.380 nan 0.000 0.426 1166 A N -0.076 122.752 122.820 0.014 0.000 2.348 1166 A HA 0.098 4.416 4.320 -0.005 0.000 0.224 1166 A C 0.487 178.055 177.584 -0.027 0.000 1.227 1166 A CA -0.409 51.627 52.037 -0.002 0.000 0.885 1166 A CB -0.391 18.595 19.000 -0.025 0.000 0.933 1166 A HN 0.601 nan 8.150 nan 0.000 0.506 1167 Q N -1.264 118.515 119.800 -0.034 0.000 2.443 1167 Q HA 0.537 4.874 4.340 -0.005 0.000 0.232 1167 Q C 0.169 176.138 176.000 -0.052 0.000 1.026 1167 Q CA 0.045 55.823 55.803 -0.041 0.000 0.924 1167 Q CB 0.154 28.870 28.738 -0.038 0.000 1.256 1167 Q HN 0.375 nan 8.270 nan 0.000 0.519 1168 Q N 1.652 121.424 119.800 -0.047 0.000 2.407 1168 Q HA 0.149 4.486 4.340 -0.005 0.000 0.214 1168 Q C -0.281 175.686 176.000 -0.056 0.000 1.043 1168 Q CA 0.182 55.954 55.803 -0.052 0.000 0.983 1168 Q CB -0.017 28.697 28.738 -0.040 0.000 1.211 1168 Q HN 0.797 nan 8.270 nan 0.000 0.564 1169 D N 0.000 120.365 120.400 -0.058 0.000 6.856 1169 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 1169 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 1169 D CB 0.000 40.767 40.800 -0.054 0.000 0.688 1169 D HN 0.000 nan 8.370 nan 0.000 0.683