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 3dtw_1_A DATA FIRST_RESID 818 DATA SEQUENCE ERLPYDASKW EFPRDRLKLG KPLGRGXXGQ VIEADAFGID KXXTCRTVAV DATA SEQUENCE KMLKEGATHS EHRALMSELK ILIHIGHHLN VVNLLGACTK PGGPLMVITE DATA SEQUENCE FCKFGNLSTY LRSKRNEFVP YKXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXVAPEDLYK DFLTLEHLIC YSFQVAKGME DATA SEQUENCE FLASRKCIHR DLAARNILLS EKNVVKICDF XXXXXXXXXX XXXXXXXXXL DATA SEQUENCE PLKWMAPETI FDRVYTIQSD VWSFGVLLWE IFSLGASPYP GVKIDEEFCR DATA SEQUENCE RLKEGTRMRA PDYTTPEMYQ TMLDCWHGEP SQRPTFSELV EHLGNLLQAN DATA SEQUENCE AQQDRHHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 818 E HA 0.000 nan 4.350 nan 0.000 0.291 818 E C 0.000 176.588 176.600 -0.020 0.000 1.382 818 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 818 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 819 R N 0.710 121.198 120.500 -0.020 0.000 2.240 819 R HA 0.253 4.591 4.340 -0.004 0.000 0.203 819 R C 0.549 176.859 176.300 0.018 0.000 1.011 819 R CA 0.194 56.294 56.100 -0.000 0.000 1.007 819 R CB 0.095 30.390 30.300 -0.007 0.000 0.911 819 R HN 0.059 nan 8.270 nan 0.000 0.468 820 L N 3.529 124.761 121.223 0.015 0.000 2.456 820 L HA 0.160 4.498 4.340 -0.004 0.000 0.272 820 L C -1.817 175.097 176.870 0.073 0.000 1.189 820 L CA -1.844 53.026 54.840 0.051 0.000 0.846 820 L CB -0.080 42.009 42.059 0.050 0.000 1.111 820 L HN -0.098 nan 8.230 nan 0.000 0.475 821 P HA 0.023 nan 4.420 nan 0.000 0.276 821 P C -1.547 175.858 177.300 0.175 0.000 1.252 821 P CA -0.247 62.920 63.100 0.113 0.000 0.802 821 P CB 0.762 32.512 31.700 0.084 0.000 1.035 822 Y N 1.041 121.379 120.300 0.064 0.000 2.447 822 Y HA 0.228 4.776 4.550 -0.004 0.000 0.325 822 Y C -0.244 175.740 175.900 0.139 0.000 0.976 822 Y CA -1.085 57.069 58.100 0.089 0.000 1.280 822 Y CB 0.410 38.904 38.460 0.056 0.000 1.104 822 Y HN 0.238 nan 8.280 nan 0.000 0.486 823 D N 5.311 125.499 120.400 -0.354 0.000 2.455 823 D HA 0.139 4.777 4.640 -0.004 0.000 0.234 823 D C 0.997 176.953 176.300 -0.573 0.000 1.224 823 D CA 0.604 54.420 54.000 -0.306 0.000 0.999 823 D CB 0.885 41.651 40.800 -0.056 0.000 1.072 823 D HN 0.812 nan 8.370 nan 0.000 0.514 824 A N 2.733 125.169 122.820 -0.641 0.000 1.972 824 A HA -0.144 4.174 4.320 -0.004 0.000 0.219 824 A C 2.250 179.761 177.584 -0.122 0.000 1.169 824 A CA 1.043 52.868 52.037 -0.354 0.000 0.635 824 A CB -0.084 18.912 19.000 -0.006 0.000 0.810 824 A HN 0.504 nan 8.150 nan 0.000 0.446 825 S N -1.112 114.509 115.700 -0.132 0.000 2.474 825 S HA -0.073 4.395 4.470 -0.004 0.000 0.235 825 S C 1.834 176.341 174.600 -0.155 0.000 0.997 825 S CA 1.492 59.633 58.200 -0.099 0.000 0.949 825 S CB -0.054 63.093 63.200 -0.088 0.000 0.766 825 S HN 0.718 nan 8.310 nan 0.000 0.517 826 K N -0.667 119.574 120.400 -0.264 0.000 2.262 826 K HA 0.063 4.381 4.320 -0.004 0.000 0.200 826 K C 0.912 177.182 176.600 -0.551 0.000 1.058 826 K CA 0.363 56.348 56.287 -0.503 0.000 0.974 826 K CB 0.072 32.099 32.500 -0.788 0.000 0.910 826 K HN 0.369 nan 8.250 nan 0.000 0.484 827 W N 1.542 122.831 121.300 -0.018 0.000 3.107 827 W HA 0.259 4.917 4.660 -0.004 0.000 0.293 827 W C 0.025 176.658 176.519 0.190 0.000 1.239 827 W CA -0.690 56.712 57.345 0.094 0.000 1.653 827 W CB 0.355 29.921 29.460 0.177 0.000 1.068 827 W HN -0.012 nan 8.180 nan 0.000 0.615 828 E N 1.332 121.749 120.200 0.361 0.000 2.366 828 E HA 0.114 4.462 4.350 -0.004 0.000 0.266 828 E C -1.125 175.682 176.600 0.345 0.000 1.015 828 E CA -0.073 56.539 56.400 0.354 0.000 0.906 828 E CB 0.095 29.957 29.700 0.269 0.000 0.979 828 E HN -0.063 nan 8.360 nan 0.000 0.443 829 F N 5.650 125.688 119.950 0.147 0.000 2.520 829 F HA 0.513 5.039 4.527 -0.002 0.000 0.322 829 F C -2.261 173.593 175.800 0.089 0.000 1.103 829 F CA -2.785 55.279 58.000 0.107 0.000 0.926 829 F CB 1.627 40.693 39.000 0.110 0.000 1.154 829 F HN 0.389 nan 8.300 nan 0.000 0.453 830 P HA 0.261 nan 4.420 nan 0.000 0.271 830 P C 0.225 177.364 177.300 -0.267 0.000 1.220 830 P CA -0.046 62.869 63.100 -0.308 0.000 0.768 830 P CB 0.754 32.239 31.700 -0.358 0.000 0.848 831 R N 2.438 122.895 120.500 -0.071 0.000 2.091 831 R HA -0.151 4.187 4.340 -0.004 0.000 0.238 831 R C 1.114 177.402 176.300 -0.019 0.000 1.136 831 R CA 1.826 57.927 56.100 0.001 0.000 0.959 831 R CB -0.587 29.727 30.300 0.023 0.000 0.856 831 R HN 0.619 nan 8.270 nan 0.000 0.437 832 D N 0.059 120.422 120.400 -0.063 0.000 2.338 832 D HA -0.090 4.548 4.640 -0.004 0.000 0.239 832 D C 0.904 177.159 176.300 -0.074 0.000 1.095 832 D CA 0.380 54.346 54.000 -0.056 0.000 0.888 832 D CB 0.072 40.833 40.800 -0.065 0.000 0.899 832 D HN -0.065 nan 8.370 nan 0.000 0.525 833 R N -0.089 120.345 120.500 -0.110 0.000 2.468 833 R HA 0.378 4.715 4.340 -0.004 0.000 0.280 833 R C -0.209 176.258 176.300 0.279 0.000 0.963 833 R CA -0.250 55.816 56.100 -0.056 0.000 1.083 833 R CB 0.552 30.569 30.300 -0.471 0.000 1.200 833 R HN 0.262 nan 8.270 nan 0.000 0.541 834 L N 0.588 121.953 121.223 0.237 0.000 2.385 834 L HA 0.457 4.795 4.340 -0.004 0.000 0.273 834 L C -0.306 176.692 176.870 0.214 0.000 0.990 834 L CA -0.637 54.385 54.840 0.303 0.000 0.821 834 L CB 2.690 44.912 42.059 0.271 0.000 1.279 834 L HN -0.286 nan 8.230 nan 0.000 0.412 835 K N 4.106 124.649 120.400 0.238 0.000 2.389 835 K HA 0.519 4.837 4.320 -0.004 0.000 0.261 835 K C -0.916 175.740 176.600 0.095 0.000 1.014 835 K CA -0.495 55.889 56.287 0.163 0.000 0.920 835 K CB 1.089 33.724 32.500 0.225 0.000 1.149 835 K HN 0.469 nan 8.250 nan 0.000 0.444 836 L N 2.682 123.944 121.223 0.064 0.000 2.410 836 L HA 0.287 4.624 4.340 -0.004 0.000 0.273 836 L C 1.018 177.898 176.870 0.015 0.000 1.152 836 L CA -0.220 54.641 54.840 0.035 0.000 0.855 836 L CB 0.802 42.883 42.059 0.036 0.000 1.129 836 L HN 0.743 nan 8.230 nan 0.000 0.463 837 G N 2.408 111.202 108.800 -0.010 0.000 3.008 837 G HA2 0.357 4.314 3.960 -0.004 0.000 0.181 837 G HA3 0.357 4.314 3.960 -0.004 0.000 0.181 837 G C -0.803 174.089 174.900 -0.014 0.000 1.309 837 G CA -0.764 44.324 45.100 -0.020 0.000 1.009 837 G HN 0.660 nan 8.290 nan 0.000 0.584 838 K N 0.363 120.752 120.400 -0.018 0.000 2.469 838 K HA 0.255 4.573 4.320 -0.004 0.000 0.274 838 K C -2.657 173.947 176.600 0.008 0.000 0.983 838 K CA -0.644 55.642 56.287 -0.002 0.000 0.974 838 K CB 0.585 33.086 32.500 0.001 0.000 0.913 838 K HN 0.020 nan 8.250 nan 0.000 0.493 839 P HA 0.076 nan 4.420 nan 0.000 0.274 839 P C -0.160 177.168 177.300 0.046 0.000 1.231 839 P CA -0.402 62.717 63.100 0.032 0.000 0.790 839 P CB 0.778 32.493 31.700 0.026 0.000 0.951 840 L N 0.413 121.677 121.223 0.068 0.000 2.416 840 L HA 0.417 4.755 4.340 -0.004 0.000 0.188 840 L C 1.267 178.156 176.870 0.030 0.000 1.145 840 L CA 0.696 55.585 54.840 0.081 0.000 0.826 840 L CB -0.578 41.577 42.059 0.160 0.000 1.064 840 L HN 0.464 nan 8.230 nan 0.000 0.490 841 G N -0.671 108.155 108.800 0.043 0.000 2.658 841 G HA2 0.666 4.624 3.960 -0.004 0.000 0.292 841 G HA3 0.666 4.624 3.960 -0.004 0.000 0.292 841 G C -1.648 173.268 174.900 0.026 0.000 1.320 841 G CA -0.398 44.695 45.100 -0.012 0.000 0.933 841 G HN -0.078 nan 8.290 nan 0.000 0.476 842 R N -0.740 119.762 120.500 0.004 0.000 2.725 842 R HA 0.696 5.034 4.340 -0.004 0.000 0.277 842 R C -0.486 175.823 176.300 0.015 0.000 0.987 842 R CA -0.349 55.762 56.100 0.019 0.000 0.901 842 R CB 2.293 32.599 30.300 0.010 0.000 1.207 842 R HN 1.011 nan 8.270 nan 0.000 0.463 847 Q N -0.956 118.865 119.800 0.036 0.000 2.359 847 Q HA 0.734 5.072 4.340 -0.004 0.000 0.274 847 Q C -1.288 174.749 176.000 0.061 0.000 1.074 847 Q CA -0.994 54.838 55.803 0.049 0.000 0.810 847 Q CB 2.696 31.456 28.738 0.037 0.000 1.342 847 Q HN 0.508 nan 8.270 nan 0.000 0.427 848 V N 3.429 123.398 119.914 0.091 0.000 2.539 848 V HA 0.577 4.695 4.120 -0.004 0.000 0.292 848 V C -0.135 176.015 176.094 0.093 0.000 1.045 848 V CA -0.445 61.920 62.300 0.108 0.000 0.945 848 V CB 1.062 32.998 31.823 0.189 0.000 0.993 848 V HN 0.762 nan 8.190 nan 0.000 0.464 849 I N 2.256 122.873 120.570 0.079 0.000 2.769 849 I HA 0.424 4.591 4.170 -0.004 0.000 0.298 849 I C -0.169 175.968 176.117 0.034 0.000 1.128 849 I CA -0.617 60.715 61.300 0.054 0.000 1.031 849 I CB 2.582 40.602 38.000 0.033 0.000 1.235 849 I HN 0.647 nan 8.210 nan 0.000 0.423 850 E N 3.204 123.394 120.200 -0.016 0.000 2.349 850 E HA 0.711 5.059 4.350 -0.004 0.000 0.265 850 E C -1.005 175.507 176.600 -0.148 0.000 1.064 850 E CA -0.304 55.999 56.400 -0.162 0.000 0.886 850 E CB 1.404 30.944 29.700 -0.267 0.000 1.036 850 E HN 0.704 nan 8.360 nan 0.000 0.413 851 A N 3.281 125.976 122.820 -0.207 0.000 2.564 851 A HA 0.392 4.710 4.320 -0.004 0.000 0.291 851 A C -1.777 175.720 177.584 -0.146 0.000 1.102 851 A CA -0.850 51.118 52.037 -0.115 0.000 0.660 851 A CB 1.538 20.522 19.000 -0.027 0.000 1.283 851 A HN 0.617 nan 8.150 nan 0.000 0.430 852 D N 0.723 121.077 120.400 -0.077 0.000 2.308 852 D HA 0.633 5.271 4.640 -0.004 0.000 0.242 852 D C -0.393 175.836 176.300 -0.120 0.000 1.059 852 D CA 0.391 54.281 54.000 -0.182 0.000 0.830 852 D CB 1.836 42.527 40.800 -0.183 0.000 1.161 852 D HN 0.854 nan 8.370 nan 0.000 0.494 853 A N 2.810 125.496 122.820 -0.222 0.000 2.303 853 A HA 0.619 4.937 4.320 -0.004 0.000 0.320 853 A C -1.055 176.467 177.584 -0.104 0.000 1.192 853 A CA -0.625 51.438 52.037 0.043 0.000 0.821 853 A CB 0.292 19.254 19.000 -0.063 0.000 1.188 853 A HN 0.393 nan 8.150 nan 0.000 0.492 854 F N 1.774 121.898 119.950 0.291 0.000 2.385 854 F HA 0.535 5.061 4.527 -0.002 0.000 0.360 854 F C 1.322 177.267 175.800 0.241 0.000 1.122 854 F CA 0.396 58.505 58.000 0.183 0.000 1.090 854 F CB 1.659 40.711 39.000 0.087 0.000 1.150 854 F HN 0.993 nan 8.300 nan 0.000 0.472 855 G N 3.022 111.995 108.800 0.288 0.000 2.136 855 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.242 855 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.242 855 G C 0.937 176.022 174.900 0.308 0.000 0.989 855 G CA 0.315 45.561 45.100 0.243 0.000 0.682 855 G HN 0.766 nan 8.290 nan 0.000 0.522 856 I N 0.597 121.325 120.570 0.263 0.000 3.001 856 I HA 0.104 4.272 4.170 -0.004 0.000 0.268 856 I C 0.252 176.354 176.117 -0.024 0.000 1.267 856 I CA 1.238 62.550 61.300 0.021 0.000 1.472 856 I CB 0.149 37.830 38.000 -0.532 0.000 1.089 856 I HN 0.344 nan 8.210 nan 0.000 0.468 857 D N 0.853 121.259 120.400 0.010 0.000 2.386 857 D HA 0.272 4.910 4.640 -0.004 0.000 0.247 857 D C -0.513 175.789 176.300 0.003 0.000 1.336 857 D CA -0.577 53.415 54.000 -0.013 0.000 0.976 857 D CB 0.726 41.503 40.800 -0.039 0.000 1.257 857 D HN 0.041 nan 8.370 nan 0.000 0.570 862 C N 3.219 122.484 119.300 -0.057 0.000 2.507 862 C HA 0.908 5.366 4.460 -0.004 0.000 0.319 862 C C -0.540 174.309 174.990 -0.235 0.000 1.208 862 C CA -0.359 58.498 59.018 -0.268 0.000 1.619 862 C CB 0.915 28.466 27.740 -0.315 0.000 2.230 862 C HN 0.636 nan 8.230 nan 0.000 0.492 863 R N 3.160 123.480 120.500 -0.299 0.000 2.740 863 R HA 0.557 4.895 4.340 -0.004 0.000 0.273 863 R C -1.086 175.088 176.300 -0.210 0.000 0.998 863 R CA -0.251 55.734 56.100 -0.191 0.000 0.900 863 R CB 2.064 32.288 30.300 -0.127 0.000 1.223 863 R HN 0.767 nan 8.270 nan 0.000 0.466 864 T N 2.700 117.163 114.554 -0.152 0.000 2.845 864 T HA 0.454 4.801 4.350 -0.004 0.000 0.288 864 T C -0.272 174.354 174.700 -0.124 0.000 0.980 864 T CA -0.397 61.584 62.100 -0.199 0.000 1.071 864 T CB 1.107 69.829 68.868 -0.244 0.000 0.941 864 T HN 0.431 nan 8.240 nan 0.000 0.487 865 V N -0.460 119.354 119.914 -0.168 0.000 3.182 865 V HA 1.028 5.146 4.120 -0.004 0.000 0.308 865 V C -1.049 175.033 176.094 -0.020 0.000 1.240 865 V CA -1.609 60.667 62.300 -0.040 0.000 1.063 865 V CB 1.646 33.428 31.823 -0.068 0.000 1.076 865 V HN 0.984 nan 8.190 nan 0.000 0.446 866 A N 0.800 123.675 122.820 0.090 0.000 2.318 866 A HA 0.868 5.186 4.320 -0.004 0.000 0.317 866 A C -0.830 176.787 177.584 0.054 0.000 1.159 866 A CA -0.646 51.463 52.037 0.121 0.000 0.799 866 A CB 1.442 20.574 19.000 0.219 0.000 1.194 866 A HN 1.379 nan 8.150 nan 0.000 0.479 867 V N 2.777 122.719 119.914 0.045 0.000 2.448 867 V HA 0.415 4.533 4.120 -0.004 0.000 0.295 867 V C 0.113 176.229 176.094 0.036 0.000 1.025 867 V CA -0.642 61.679 62.300 0.034 0.000 0.859 867 V CB 1.635 33.482 31.823 0.040 0.000 0.988 867 V HN 0.890 nan 8.190 nan 0.000 0.431 868 K N 6.690 127.100 120.400 0.017 0.000 2.263 868 K HA 0.765 5.083 4.320 -0.004 0.000 0.272 868 K C -0.631 175.972 176.600 0.005 0.000 1.033 868 K CA -0.494 55.800 56.287 0.012 0.000 0.884 868 K CB 0.904 33.394 32.500 -0.016 0.000 1.107 868 K HN 0.840 nan 8.250 nan 0.000 0.460 869 M N 3.034 122.644 119.600 0.017 0.000 2.550 869 M HA 0.417 4.895 4.480 -0.004 0.000 0.292 869 M C -1.297 175.014 176.300 0.019 0.000 1.221 869 M CA -1.040 54.270 55.300 0.017 0.000 0.873 869 M CB 1.520 34.137 32.600 0.029 0.000 1.727 869 M HN 0.295 nan 8.290 nan 0.000 0.459 870 L N 1.484 122.720 121.223 0.021 0.000 2.482 870 L HA 0.478 4.816 4.340 -0.004 0.000 0.242 870 L C 0.609 177.495 176.870 0.028 0.000 1.210 870 L CA -0.576 54.279 54.840 0.025 0.000 0.819 870 L CB 0.627 42.709 42.059 0.039 0.000 1.203 870 L HN 0.803 nan 8.230 nan 0.000 0.495 871 K N -0.089 120.326 120.400 0.025 0.000 2.760 871 K HA 0.292 4.610 4.320 -0.004 0.000 0.285 871 K C -0.781 175.831 176.600 0.020 0.000 1.016 871 K CA -0.799 55.501 56.287 0.021 0.000 1.087 871 K CB 0.286 32.797 32.500 0.018 0.000 1.427 871 K HN 0.295 nan 8.250 nan 0.000 0.524 872 E N -0.187 120.022 120.200 0.015 0.000 2.301 872 E HA 0.217 4.565 4.350 -0.004 0.000 0.275 872 E C 0.299 176.905 176.600 0.011 0.000 1.030 872 E CA 0.603 57.010 56.400 0.012 0.000 0.852 872 E CB 1.029 30.735 29.700 0.009 0.000 1.060 872 E HN 0.716 nan 8.360 nan 0.000 0.401 873 G N 1.954 110.758 108.800 0.008 0.000 2.225 873 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.272 873 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.272 873 G C 0.617 175.526 174.900 0.015 0.000 0.996 873 G CA 0.447 45.552 45.100 0.008 0.000 0.710 873 G HN 0.783 nan 8.290 nan 0.000 0.522 874 A N -0.443 122.389 122.820 0.020 0.000 2.475 874 A HA 0.528 4.846 4.320 -0.004 0.000 0.239 874 A C 1.093 178.700 177.584 0.039 0.000 1.087 874 A CA 1.122 53.175 52.037 0.027 0.000 0.779 874 A CB 0.085 19.101 19.000 0.028 0.000 1.036 874 A HN 0.915 nan 8.150 nan 0.000 0.506 875 T N 2.175 116.757 114.554 0.046 0.000 2.829 875 T HA 0.045 4.393 4.350 -0.004 0.000 0.293 875 T C 1.588 176.348 174.700 0.100 0.000 0.970 875 T CA 0.771 62.915 62.100 0.075 0.000 1.168 875 T CB 0.044 68.952 68.868 0.067 0.000 0.911 875 T HN 0.867 nan 8.240 nan 0.000 0.535 876 H N 3.296 122.377 119.070 0.017 0.000 2.444 876 H HA -0.172 4.382 4.556 -0.004 0.000 0.294 876 H C 1.861 177.229 175.328 0.067 0.000 1.125 876 H CA 2.367 58.433 56.048 0.031 0.000 1.230 876 H CB -0.232 29.534 29.762 0.006 0.000 1.361 876 H HN 0.509 nan 8.280 nan 0.000 0.508 877 S N 0.489 116.191 115.700 0.003 0.000 2.353 877 S HA -0.151 4.317 4.470 -0.004 0.000 0.222 877 S C 2.013 176.542 174.600 -0.119 0.000 1.035 877 S CA 1.480 59.625 58.200 -0.092 0.000 1.025 877 S CB -0.147 63.096 63.200 0.072 0.000 0.902 877 S HN 0.632 nan 8.310 nan 0.000 0.440 878 E N -0.421 119.755 120.200 -0.040 0.000 2.171 878 E HA -0.261 4.087 4.350 -0.004 0.000 0.197 878 E C 1.911 178.478 176.600 -0.054 0.000 0.997 878 E CA 1.503 57.881 56.400 -0.036 0.000 0.810 878 E CB -0.212 29.487 29.700 -0.002 0.000 0.738 878 E HN 0.610 nan 8.360 nan 0.000 0.467 879 H N 0.813 119.794 119.070 -0.148 0.000 2.270 879 H HA -0.019 4.534 4.556 -0.004 0.000 0.299 879 H C 2.040 177.257 175.328 -0.184 0.000 1.077 879 H CA 1.577 57.535 56.048 -0.151 0.000 1.294 879 H CB 0.226 29.896 29.762 -0.154 0.000 1.371 879 H HN -0.107 nan 8.280 nan 0.000 0.491 880 R N 0.447 120.812 120.500 -0.225 0.000 2.103 880 R HA -0.137 4.201 4.340 -0.004 0.000 0.242 880 R C 2.450 178.626 176.300 -0.206 0.000 1.142 880 R CA 1.189 57.143 56.100 -0.243 0.000 0.960 880 R CB -1.178 28.963 30.300 -0.264 0.000 0.858 880 R HN 0.518 nan 8.270 nan 0.000 0.439 881 A N 1.045 123.763 122.820 -0.170 0.000 1.873 881 A HA -0.136 4.182 4.320 -0.004 0.000 0.215 881 A C 2.229 179.715 177.584 -0.163 0.000 1.186 881 A CA 1.122 53.076 52.037 -0.138 0.000 0.616 881 A CB -0.579 18.360 19.000 -0.101 0.000 0.823 881 A HN 0.216 nan 8.150 nan 0.000 0.442 882 L N -1.011 120.101 121.223 -0.185 0.000 2.079 882 L HA -0.155 4.183 4.340 -0.004 0.000 0.210 882 L C 2.388 179.112 176.870 -0.244 0.000 1.081 882 L CA 1.887 56.610 54.840 -0.195 0.000 0.752 882 L CB -0.493 41.454 42.059 -0.187 0.000 0.896 882 L HN 0.298 nan 8.230 nan 0.000 0.433 883 M N -0.665 118.742 119.600 -0.322 0.000 2.086 883 M HA -0.163 4.315 4.480 -0.004 0.000 0.261 883 M C 2.541 178.708 176.300 -0.222 0.000 1.067 883 M CA 2.040 57.150 55.300 -0.317 0.000 1.116 883 M CB -1.284 31.106 32.600 -0.351 0.000 1.348 883 M HN 0.595 nan 8.290 nan 0.000 0.407 884 S N -0.634 114.956 115.700 -0.183 0.000 2.419 884 S HA -0.179 4.289 4.470 -0.004 0.000 0.233 884 S C 1.757 176.270 174.600 -0.145 0.000 1.016 884 S CA 1.462 59.577 58.200 -0.142 0.000 0.974 884 S CB -0.596 62.531 63.200 -0.123 0.000 0.786 884 S HN 0.602 nan 8.310 nan 0.000 0.492 885 E N 0.912 121.018 120.200 -0.156 0.000 2.072 885 E HA -0.146 4.202 4.350 -0.004 0.000 0.191 885 E C 2.048 178.552 176.600 -0.160 0.000 0.985 885 E CA 1.143 57.451 56.400 -0.153 0.000 0.801 885 E CB -0.248 29.363 29.700 -0.149 0.000 0.750 885 E HN 0.502 nan 8.360 nan 0.000 0.452 886 L N 1.471 122.586 121.223 -0.179 0.000 2.017 886 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 886 L C 1.994 178.750 176.870 -0.190 0.000 1.073 886 L CA 1.930 56.650 54.840 -0.200 0.000 0.745 886 L CB -0.336 41.583 42.059 -0.233 0.000 0.894 886 L HN -0.037 nan 8.230 nan 0.000 0.432 887 K N -0.377 119.936 120.400 -0.146 0.000 2.147 887 K HA -0.114 4.204 4.320 -0.004 0.000 0.205 887 K C 2.117 178.679 176.600 -0.064 0.000 1.049 887 K CA 1.748 57.987 56.287 -0.081 0.000 0.936 887 K CB -0.295 32.178 32.500 -0.045 0.000 0.722 887 K HN 0.405 nan 8.250 nan 0.000 0.446 888 I N 1.061 121.573 120.570 -0.096 0.000 2.179 888 I HA -0.297 3.871 4.170 -0.004 0.000 0.242 888 I C 2.166 178.257 176.117 -0.043 0.000 1.088 888 I CA 1.223 62.471 61.300 -0.085 0.000 1.357 888 I CB -0.208 37.715 38.000 -0.128 0.000 1.051 888 I HN 0.126 nan 8.210 nan 0.000 0.409 889 L N 0.326 121.487 121.223 -0.102 0.000 2.083 889 L HA -0.222 4.116 4.340 -0.004 0.000 0.209 889 L C 2.441 179.233 176.870 -0.129 0.000 1.083 889 L CA 1.407 56.180 54.840 -0.111 0.000 0.752 889 L CB -0.348 41.610 42.059 -0.168 0.000 0.899 889 L HN 0.234 nan 8.230 nan 0.000 0.433 890 I N -1.415 119.036 120.570 -0.199 0.000 2.315 890 I HA -0.296 3.872 4.170 -0.004 0.000 0.248 890 I C 2.639 178.760 176.117 0.006 0.000 1.117 890 I CA 0.972 62.136 61.300 -0.227 0.000 1.404 890 I CB -0.589 37.246 38.000 -0.275 0.000 1.071 890 I HN 0.380 nan 8.210 nan 0.000 0.419 891 H N 1.960 120.997 119.070 -0.054 0.000 2.299 891 H HA -0.104 4.450 4.556 -0.004 0.000 0.302 891 H C 2.335 177.650 175.328 -0.021 0.000 1.078 891 H CA 1.775 57.809 56.048 -0.022 0.000 1.323 891 H CB -0.064 29.672 29.762 -0.043 0.000 1.381 891 H HN 0.234 nan 8.280 nan 0.000 0.498 892 I N 0.481 121.133 120.570 0.136 0.000 2.151 892 I HA -0.226 3.942 4.170 -0.004 0.000 0.243 892 I C 1.662 177.816 176.117 0.061 0.000 1.080 892 I CA 1.443 62.773 61.300 0.051 0.000 1.339 892 I CB -0.586 37.458 38.000 0.074 0.000 1.039 892 I HN 0.587 nan 8.210 nan 0.000 0.409 893 G N -0.690 108.202 108.800 0.153 0.000 2.582 893 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.222 893 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.222 893 G C -0.695 174.424 174.900 0.365 0.000 1.311 893 G CA -0.168 45.091 45.100 0.265 0.000 0.915 893 G HN 0.545 nan 8.290 nan 0.000 0.528 894 H N 0.489 119.709 119.070 0.251 0.000 2.473 894 H HA 0.765 5.319 4.556 -0.003 0.000 0.327 894 H C -0.214 175.054 175.328 -0.099 0.000 1.105 894 H CA 0.007 56.120 56.048 0.109 0.000 1.280 894 H CB 1.021 30.823 29.762 0.066 0.000 1.450 894 H HN 0.849 nan 8.280 nan 0.000 0.492 895 H N 5.024 123.359 119.070 -1.226 0.000 3.029 895 H HA 0.051 4.604 4.556 -0.004 0.000 0.358 895 H C -0.094 174.671 175.328 -0.937 0.000 1.129 895 H CA -0.682 54.612 56.048 -1.257 0.000 1.230 895 H CB 1.519 30.274 29.762 -1.679 0.000 1.827 895 H HN 0.698 nan 8.280 nan 0.000 0.530 896 L N 4.194 124.985 121.223 -0.720 0.000 2.127 896 L HA -0.098 4.240 4.340 -0.004 0.000 0.211 896 L C 0.539 177.387 176.870 -0.037 0.000 1.089 896 L CA 2.004 56.688 54.840 -0.261 0.000 0.757 896 L CB -0.438 41.484 42.059 -0.227 0.000 0.899 896 L HN 0.605 nan 8.230 nan 0.000 0.434 897 N N -1.868 116.950 118.700 0.196 0.000 2.276 897 N HA 0.163 4.901 4.740 -0.004 0.000 0.212 897 N C -1.006 174.478 175.510 -0.044 0.000 1.127 897 N CA -0.191 52.888 53.050 0.048 0.000 0.834 897 N CB 0.767 39.262 38.487 0.014 0.000 1.014 897 N HN 0.051 nan 8.380 nan 0.000 0.491 898 V N 1.117 120.997 119.914 -0.056 0.000 2.483 898 V HA 0.180 4.297 4.120 -0.004 0.000 0.297 898 V C 0.257 176.336 176.094 -0.026 0.000 1.027 898 V CA -1.089 61.183 62.300 -0.046 0.000 0.855 898 V CB 2.007 33.819 31.823 -0.018 0.000 0.995 898 V HN -0.134 nan 8.190 nan 0.000 0.424 899 V N 5.981 125.877 119.914 -0.030 0.000 2.780 899 V HA -0.112 4.006 4.120 -0.004 0.000 0.301 899 V C 0.628 176.724 176.094 0.003 0.000 1.168 899 V CA 0.875 63.157 62.300 -0.030 0.000 1.305 899 V CB -0.019 31.759 31.823 -0.076 0.000 0.858 899 V HN 1.012 nan 8.190 nan 0.000 0.502 900 N N 5.653 124.376 118.700 0.037 0.000 2.444 900 N HA 0.379 5.117 4.740 -0.004 0.000 0.271 900 N C -0.587 174.956 175.510 0.056 0.000 1.069 900 N CA -0.769 52.336 53.050 0.091 0.000 0.965 900 N CB 1.411 39.984 38.487 0.143 0.000 1.092 900 N HN 0.650 nan 8.380 nan 0.000 0.476 901 L N 3.949 125.204 121.223 0.052 0.000 2.361 901 L HA 0.158 4.496 4.340 -0.004 0.000 0.278 901 L C 0.269 177.217 176.870 0.131 0.000 1.113 901 L CA 0.325 55.169 54.840 0.006 0.000 0.849 901 L CB 0.368 42.334 42.059 -0.154 0.000 1.155 901 L HN 0.647 nan 8.230 nan 0.000 0.452 902 L N 4.819 126.097 121.223 0.092 0.000 2.425 902 L HA 0.517 4.855 4.340 -0.004 0.000 0.215 902 L C 1.054 178.019 176.870 0.159 0.000 1.065 902 L CA 0.413 55.314 54.840 0.102 0.000 0.842 902 L CB -0.163 41.871 42.059 -0.041 0.000 1.033 902 L HN 0.831 nan 8.230 nan 0.000 0.474 903 G N -0.604 108.277 108.800 0.135 0.000 2.490 903 G HA2 0.683 4.641 3.960 -0.004 0.000 0.308 903 G HA3 0.683 4.641 3.960 -0.004 0.000 0.308 903 G C -2.120 172.883 174.900 0.171 0.000 1.286 903 G CA 0.135 45.363 45.100 0.213 0.000 0.825 903 G HN 0.110 nan 8.290 nan 0.000 0.479 904 A N -1.803 121.162 122.820 0.241 0.000 2.583 904 A HA 0.550 4.868 4.320 -0.004 0.000 0.298 904 A C -1.084 176.630 177.584 0.216 0.000 1.055 904 A CA -0.181 51.958 52.037 0.169 0.000 0.714 904 A CB 0.553 19.603 19.000 0.083 0.000 1.277 904 A HN 1.740 nan 8.150 nan 0.000 0.406 905 C N 2.580 121.968 119.300 0.146 0.000 2.251 905 C HA 0.655 5.113 4.460 -0.004 0.000 0.323 905 C C 1.626 176.656 174.990 0.067 0.000 1.241 905 C CA 0.282 59.385 59.018 0.140 0.000 1.601 905 C CB -0.358 27.463 27.740 0.134 0.000 2.251 905 C HN 1.038 nan 8.230 nan 0.000 0.488 906 T N -0.892 113.698 114.554 0.061 0.000 2.987 906 T HA 0.145 4.493 4.350 -0.004 0.000 0.248 906 T C 0.541 175.278 174.700 0.062 0.000 0.997 906 T CA 0.002 62.102 62.100 0.001 0.000 1.013 906 T CB 0.038 68.801 68.868 -0.175 0.000 1.077 906 T HN 0.568 nan 8.240 nan 0.000 0.483 907 K N 2.557 123.013 120.400 0.094 0.000 2.380 907 K HA 0.326 4.644 4.320 -0.004 0.000 0.267 907 K C -2.514 174.122 176.600 0.061 0.000 0.990 907 K CA -1.446 54.892 56.287 0.085 0.000 0.946 907 K CB -0.044 32.511 32.500 0.092 0.000 0.937 907 K HN 0.188 nan 8.250 nan 0.000 0.491 908 P HA -0.042 nan 4.420 nan 0.000 0.268 908 P C 0.497 177.811 177.300 0.024 0.000 1.208 908 P CA 0.509 63.626 63.100 0.028 0.000 0.777 908 P CB 0.576 32.288 31.700 0.020 0.000 0.875 909 G N -0.326 108.484 108.800 0.016 0.000 2.617 909 G HA2 0.078 4.036 3.960 -0.004 0.000 0.197 909 G HA3 0.078 4.036 3.960 -0.004 0.000 0.197 909 G C 0.236 175.144 174.900 0.013 0.000 1.017 909 G CA -0.021 45.087 45.100 0.013 0.000 0.713 909 G HN 0.944 nan 8.290 nan 0.000 0.481 910 G N -0.068 108.744 108.800 0.021 0.000 2.827 910 G HA2 0.790 4.748 3.960 -0.004 0.000 0.296 910 G HA3 0.790 4.748 3.960 -0.004 0.000 0.296 910 G C -3.004 171.915 174.900 0.032 0.000 1.362 910 G CA -0.149 44.965 45.100 0.024 0.000 0.809 910 G HN 0.356 nan 8.290 nan 0.000 0.522 911 P HA 0.369 nan 4.420 nan 0.000 0.276 911 P C -0.677 176.662 177.300 0.064 0.000 1.252 911 P CA -0.548 62.580 63.100 0.047 0.000 0.802 911 P CB 1.442 33.166 31.700 0.040 0.000 1.035 912 L N 2.198 123.475 121.223 0.090 0.000 2.360 912 L HA 0.283 4.621 4.340 -0.004 0.000 0.276 912 L C -0.259 176.624 176.870 0.022 0.000 1.121 912 L CA 0.655 55.535 54.840 0.065 0.000 0.845 912 L CB -0.609 41.492 42.059 0.070 0.000 1.143 912 L HN 0.303 nan 8.230 nan 0.000 0.452 913 M N 5.324 124.933 119.600 0.015 0.000 2.393 913 M HA 0.460 4.938 4.480 -0.004 0.000 0.299 913 M C -1.181 175.119 176.300 0.000 0.000 1.103 913 M CA -0.748 54.563 55.300 0.018 0.000 0.910 913 M CB 2.281 34.916 32.600 0.057 0.000 1.659 913 M HN 0.214 nan 8.290 nan 0.000 0.445 914 V N 4.440 124.341 119.914 -0.021 0.000 2.357 914 V HA 0.507 4.625 4.120 -0.004 0.000 0.284 914 V C -0.401 175.680 176.094 -0.022 0.000 1.018 914 V CA -0.491 61.784 62.300 -0.042 0.000 0.841 914 V CB 1.594 33.365 31.823 -0.086 0.000 0.991 914 V HN 0.693 nan 8.190 nan 0.000 0.437 915 I N 5.339 125.901 120.570 -0.013 0.000 2.321 915 I HA 0.525 4.693 4.170 -0.004 0.000 0.291 915 I C 0.535 176.635 176.117 -0.028 0.000 0.998 915 I CA -0.058 61.229 61.300 -0.022 0.000 1.227 915 I CB 1.795 39.763 38.000 -0.054 0.000 1.368 915 I HN 0.722 nan 8.210 nan 0.000 0.466 916 T N 1.434 115.978 114.554 -0.016 0.000 2.926 916 T HA 0.464 4.812 4.350 -0.004 0.000 0.289 916 T C -0.207 174.506 174.700 0.022 0.000 1.054 916 T CA -0.990 61.107 62.100 -0.006 0.000 1.015 916 T CB 1.581 70.435 68.868 -0.022 0.000 1.167 916 T HN 0.656 nan 8.240 nan 0.000 0.526 917 E N 0.469 120.687 120.200 0.030 0.000 2.442 917 E HA 0.243 4.591 4.350 -0.004 0.000 0.260 917 E C -1.095 175.574 176.600 0.115 0.000 1.148 917 E CA -0.747 55.685 56.400 0.054 0.000 0.976 917 E CB 0.246 29.969 29.700 0.039 0.000 0.967 917 E HN 0.498 nan 8.360 nan 0.000 0.454 918 F N 1.037 120.963 119.950 -0.039 0.000 2.443 918 F HA 0.386 4.911 4.527 -0.003 0.000 0.335 918 F C -1.105 174.674 175.800 -0.035 0.000 1.104 918 F CA -1.426 56.552 58.000 -0.037 0.000 1.013 918 F CB 1.245 40.214 39.000 -0.051 0.000 1.136 918 F HN 0.497 nan 8.300 nan 0.000 0.470 919 C N 7.525 126.336 119.300 -0.814 0.000 2.293 919 C HA 0.305 4.762 4.460 -0.004 0.000 0.323 919 C C 1.189 175.521 174.990 -1.097 0.000 1.240 919 C CA -0.977 57.663 59.018 -0.630 0.000 1.497 919 C CB 0.541 28.098 27.740 -0.305 0.000 2.171 919 C HN 0.968 nan 8.230 nan 0.000 0.465 920 K N 1.603 121.467 120.400 -0.892 0.000 2.057 920 K HA -0.081 4.237 4.320 -0.004 0.000 0.206 920 K C 0.921 177.182 176.600 -0.566 0.000 1.050 920 K CA 1.676 57.508 56.287 -0.758 0.000 0.935 920 K CB -0.273 31.867 32.500 -0.598 0.000 0.715 920 K HN 0.603 nan 8.250 nan 0.000 0.439 921 F N 2.086 121.923 119.950 -0.188 0.000 2.641 921 F HA 0.066 4.591 4.527 -0.003 0.000 0.298 921 F C 1.573 177.325 175.800 -0.080 0.000 1.146 921 F CA 0.663 58.593 58.000 -0.116 0.000 1.464 921 F CB -0.436 38.429 39.000 -0.224 0.000 1.101 921 F HN 0.388 nan 8.300 nan 0.000 0.585 922 G N 0.917 109.706 108.800 -0.018 0.000 2.693 922 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.226 922 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.226 922 G C -0.391 174.533 174.900 0.041 0.000 1.354 922 G CA -0.466 44.642 45.100 0.012 0.000 0.873 922 G HN 0.656 nan 8.290 nan 0.000 0.562 923 N N -0.393 118.336 118.700 0.048 0.000 2.441 923 N HA 0.310 5.048 4.740 -0.004 0.000 0.251 923 N C 1.401 176.937 175.510 0.042 0.000 1.242 923 N CA 0.275 53.358 53.050 0.054 0.000 0.898 923 N CB 0.812 39.312 38.487 0.022 0.000 1.100 923 N HN 1.002 nan 8.380 nan 0.000 0.443 924 L N 2.050 123.279 121.223 0.010 0.000 2.131 924 L HA -0.118 4.220 4.340 -0.004 0.000 0.210 924 L C 2.314 179.194 176.870 0.017 0.000 1.092 924 L CA 1.695 56.521 54.840 -0.024 0.000 0.759 924 L CB -1.304 40.695 42.059 -0.100 0.000 0.903 924 L HN 0.898 nan 8.230 nan 0.000 0.435 925 S N -1.689 114.026 115.700 0.026 0.000 2.356 925 S HA -0.205 4.263 4.470 -0.004 0.000 0.223 925 S C 1.913 176.520 174.600 0.012 0.000 1.032 925 S CA 2.018 60.237 58.200 0.032 0.000 1.005 925 S CB -0.414 62.824 63.200 0.064 0.000 0.867 925 S HN 0.638 nan 8.310 nan 0.000 0.449 926 T N 0.457 115.025 114.554 0.024 0.000 2.777 926 T HA -0.066 4.282 4.350 -0.004 0.000 0.266 926 T C 1.504 176.200 174.700 -0.006 0.000 1.040 926 T CA 1.444 63.549 62.100 0.009 0.000 1.141 926 T CB -0.626 68.255 68.868 0.022 0.000 0.868 926 T HN 0.597 nan 8.240 nan 0.000 0.444 927 Y N 1.956 122.226 120.300 -0.051 0.000 2.165 927 Y HA -0.106 4.442 4.550 -0.004 0.000 0.286 927 Y C 1.939 177.780 175.900 -0.098 0.000 1.155 927 Y CA 1.085 59.147 58.100 -0.063 0.000 1.164 927 Y CB -0.550 37.855 38.460 -0.091 0.000 0.978 927 Y HN 0.132 nan 8.280 nan 0.000 0.513 928 L N -0.487 120.615 121.223 -0.202 0.000 2.027 928 L HA -0.179 4.159 4.340 -0.004 0.000 0.206 928 L C 2.639 179.331 176.870 -0.297 0.000 1.074 928 L CA 1.583 56.257 54.840 -0.277 0.000 0.745 928 L CB -0.556 41.408 42.059 -0.159 0.000 0.898 928 L HN 0.072 nan 8.230 nan 0.000 0.433 929 R N 0.468 120.853 120.500 -0.192 0.000 2.139 929 R HA -0.189 4.149 4.340 -0.004 0.000 0.243 929 R C 2.387 178.579 176.300 -0.181 0.000 1.145 929 R CA 1.722 57.731 56.100 -0.152 0.000 0.976 929 R CB -0.178 30.076 30.300 -0.077 0.000 0.866 929 R HN 0.451 nan 8.270 nan 0.000 0.449 930 S N -0.949 114.611 115.700 -0.234 0.000 2.558 930 S HA 0.080 4.548 4.470 -0.004 0.000 0.217 930 S C 0.895 175.326 174.600 -0.281 0.000 0.975 930 S CA 0.068 58.135 58.200 -0.222 0.000 0.912 930 S CB 0.315 63.399 63.200 -0.192 0.000 0.776 930 S HN 0.137 nan 8.310 nan 0.000 0.526 931 K N 1.190 121.363 120.400 -0.377 0.000 2.397 931 K HA 0.305 4.622 4.320 -0.004 0.000 0.202 931 K C 1.135 177.547 176.600 -0.313 0.000 1.022 931 K CA -0.202 55.865 56.287 -0.366 0.000 1.141 931 K CB 0.021 32.251 32.500 -0.451 0.000 0.857 931 K HN 0.408 nan 8.250 nan 0.000 0.514 932 R N 0.629 120.967 120.500 -0.270 0.000 2.241 932 R HA -0.025 4.313 4.340 -0.004 0.000 0.224 932 R C 0.799 177.006 176.300 -0.154 0.000 1.101 932 R CA 0.866 56.828 56.100 -0.230 0.000 0.995 932 R CB -0.109 30.092 30.300 -0.164 0.000 0.870 932 R HN 0.315 nan 8.270 nan 0.000 0.463 933 N N 0.371 118.969 118.700 -0.169 0.000 2.238 933 N HA 0.030 4.768 4.740 -0.004 0.000 0.222 933 N C -0.600 174.750 175.510 -0.268 0.000 1.133 933 N CA 0.019 52.990 53.050 -0.131 0.000 0.854 933 N CB 0.686 39.133 38.487 -0.066 0.000 1.041 933 N HN 0.158 nan 8.380 nan 0.000 0.510 934 E N 0.747 120.642 120.200 -0.509 0.000 4.230 934 E HA 0.121 4.469 4.350 -0.004 0.000 0.216 934 E C -1.593 174.197 176.600 -1.351 0.000 1.132 934 E CA -0.233 55.379 56.400 -1.313 0.000 1.404 934 E CB 0.653 29.937 29.700 -0.694 0.000 1.183 934 E HN 0.113 nan 8.360 nan 0.000 0.431 935 F N 1.660 121.033 119.950 -0.962 0.000 2.556 935 F HA 0.544 5.069 4.527 -0.004 0.000 0.314 935 F C -1.095 174.581 175.800 -0.208 0.000 1.106 935 F CA -1.006 56.697 58.000 -0.495 0.000 0.911 935 F CB 1.406 40.214 39.000 -0.320 0.000 1.190 935 F HN -0.113 nan 8.300 nan 0.000 0.448 936 V N 4.560 123.969 119.914 -0.841 0.000 2.777 936 V HA 0.500 4.618 4.120 -0.004 0.000 0.306 936 V C -2.294 173.296 176.094 -0.840 0.000 1.112 936 V CA -1.614 60.352 62.300 -0.556 0.000 0.917 936 V CB 1.666 33.226 31.823 -0.438 0.000 1.018 936 V HN 0.603 nan 8.190 nan 0.000 0.426 937 P HA -0.122 nan 4.420 nan 0.000 0.217 937 P C -0.052 177.227 177.300 -0.035 0.000 1.148 937 P CA 2.217 65.245 63.100 -0.121 0.000 0.834 937 P CB -0.119 31.625 31.700 0.073 0.000 0.783 938 Y N -4.572 115.592 120.300 -0.227 0.000 2.814 938 Y HA 0.643 5.191 4.550 -0.004 0.000 0.348 938 Y C -0.672 175.065 175.900 -0.271 0.000 1.245 938 Y CA -1.585 56.425 58.100 -0.150 0.000 1.086 938 Y CB 0.332 38.807 38.460 0.024 0.000 1.373 938 Y HN -0.384 nan 8.280 nan 0.000 0.451 991 A N 2.254 124.931 122.820 -0.238 0.000 2.488 991 A HA 0.675 4.993 4.320 -0.004 0.000 0.249 991 A C -1.545 176.010 177.584 -0.048 0.000 1.083 991 A CA -0.427 51.551 52.037 -0.099 0.000 0.768 991 A CB -0.446 18.486 19.000 -0.113 0.000 1.017 991 A HN 0.978 nan 8.150 nan 0.000 0.496 992 P HA 0.160 nan 4.420 nan 0.000 0.262 992 P C 0.181 177.387 177.300 -0.157 0.000 1.620 992 P CA -0.294 62.751 63.100 -0.092 0.000 1.089 992 P CB 0.429 32.063 31.700 -0.109 0.000 1.601 993 E N 1.630 121.818 120.200 -0.021 0.000 2.492 993 E HA -0.226 4.122 4.350 -0.004 0.000 0.204 993 E C 0.301 176.844 176.600 -0.095 0.000 1.073 993 E CA 0.986 57.417 56.400 0.052 0.000 0.887 993 E CB -0.492 29.358 29.700 0.250 0.000 0.813 993 E HN 0.485 nan 8.360 nan 0.000 0.562 994 D N 0.168 120.469 120.400 -0.164 0.000 2.349 994 D HA -0.105 4.533 4.640 -0.004 0.000 0.224 994 D C 1.612 177.744 176.300 -0.280 0.000 1.029 994 D CA -0.025 53.879 54.000 -0.160 0.000 0.879 994 D CB 0.198 40.935 40.800 -0.104 0.000 0.906 994 D HN 0.272 nan 8.370 nan 0.000 0.528 995 L N -0.642 120.273 121.223 -0.514 0.000 2.529 995 L HA 0.223 4.561 4.340 -0.004 0.000 0.223 995 L C -0.043 176.353 176.870 -0.790 0.000 1.113 995 L CA 0.594 55.056 54.840 -0.630 0.000 0.861 995 L CB -0.285 41.328 42.059 -0.743 0.000 1.012 995 L HN 0.039 nan 8.230 nan 0.000 0.461 996 Y N -0.463 119.554 120.300 -0.471 0.000 2.751 996 Y HA 0.366 4.913 4.550 -0.004 0.000 0.289 996 Y C 0.664 176.276 175.900 -0.479 0.000 1.110 996 Y CA -1.166 56.452 58.100 -0.804 0.000 1.251 996 Y CB -0.656 37.570 38.460 -0.390 0.000 1.178 996 Y HN -0.001 nan 8.280 nan 0.000 0.540 997 K N 1.861 122.117 120.400 -0.240 0.000 2.451 997 K HA -0.048 4.270 4.320 -0.004 0.000 0.280 997 K C -0.162 176.476 176.600 0.063 0.000 1.020 997 K CA 0.509 56.766 56.287 -0.051 0.000 1.008 997 K CB 0.184 32.653 32.500 -0.051 0.000 0.917 997 K HN 0.393 nan 8.250 nan 0.000 0.478 998 D N 2.076 122.557 120.400 0.135 0.000 2.723 998 D HA -0.229 4.409 4.640 -0.004 0.000 0.236 998 D C -0.916 175.573 176.300 0.314 0.000 1.138 998 D CA 1.029 55.141 54.000 0.186 0.000 0.676 998 D CB -0.957 39.939 40.800 0.160 0.000 1.069 998 D HN 0.230 nan 8.370 nan 0.000 0.430 999 F N 0.073 119.996 119.950 -0.045 0.000 2.450 999 F HA 0.481 5.006 4.527 -0.004 0.000 0.332 999 F C 0.802 176.392 175.800 -0.351 0.000 1.093 999 F CA -0.954 56.968 58.000 -0.130 0.000 1.003 999 F CB 1.193 40.145 39.000 -0.079 0.000 1.151 999 F HN -0.177 nan 8.300 nan 0.000 0.474 1000 L N 2.727 123.739 121.223 -0.352 0.000 2.350 1000 L HA 0.512 4.849 4.340 -0.004 0.000 0.275 1000 L C 0.315 176.799 176.870 -0.643 0.000 1.099 1000 L CA -0.236 54.275 54.840 -0.548 0.000 0.808 1000 L CB 1.340 43.298 42.059 -0.168 0.000 1.149 1000 L HN 0.778 nan 8.230 nan 0.000 0.442 1001 T N -1.331 112.912 114.554 -0.518 0.000 2.838 1001 T HA 0.384 4.731 4.350 -0.004 0.000 0.292 1001 T C 0.996 175.682 174.700 -0.023 0.000 1.113 1001 T CA -0.908 60.914 62.100 -0.463 0.000 1.008 1001 T CB 1.027 69.814 68.868 -0.134 0.000 1.259 1001 T HN 0.390 nan 8.240 nan 0.000 0.520 1002 L N 0.322 121.591 121.223 0.076 0.000 2.042 1002 L HA -0.090 4.248 4.340 -0.004 0.000 0.210 1002 L C 2.973 179.956 176.870 0.189 0.000 1.076 1002 L CA 1.985 56.990 54.840 0.275 0.000 0.749 1002 L CB -0.500 41.733 42.059 0.290 0.000 0.893 1002 L HN 0.902 nan 8.230 nan 0.000 0.432 1003 E N -0.546 119.728 120.200 0.124 0.000 2.085 1003 E HA -0.275 4.073 4.350 -0.004 0.000 0.194 1003 E C 2.046 178.603 176.600 -0.072 0.000 0.994 1003 E CA 1.631 58.045 56.400 0.024 0.000 0.801 1003 E CB 0.039 29.725 29.700 -0.024 0.000 0.743 1003 E HN 0.546 nan 8.360 nan 0.000 0.453 1004 H N 0.192 119.153 119.070 -0.183 0.000 2.321 1004 H HA -0.098 4.455 4.556 -0.004 0.000 0.300 1004 H C 2.135 177.094 175.328 -0.615 0.000 1.087 1004 H CA 1.623 57.397 56.048 -0.456 0.000 1.319 1004 H CB -0.237 29.332 29.762 -0.321 0.000 1.379 1004 H HN 0.149 nan 8.280 nan 0.000 0.501 1005 L N -0.206 120.967 121.223 -0.084 0.000 2.042 1005 L HA -0.173 4.165 4.340 -0.004 0.000 0.210 1005 L C 2.162 179.001 176.870 -0.052 0.000 1.076 1005 L CA 1.286 56.040 54.840 -0.144 0.000 0.749 1005 L CB -0.418 41.444 42.059 -0.328 0.000 0.893 1005 L HN 0.286 nan 8.230 nan 0.000 0.432 1006 I N -1.345 119.309 120.570 0.140 0.000 2.439 1006 I HA -0.288 3.880 4.170 -0.004 0.000 0.251 1006 I C 2.753 178.970 176.117 0.167 0.000 1.139 1006 I CA 0.589 62.049 61.300 0.267 0.000 1.438 1006 I CB -0.288 37.832 38.000 0.199 0.000 1.085 1006 I HN 0.411 nan 8.210 nan 0.000 0.427 1007 C N 0.604 119.909 119.300 0.007 0.000 2.453 1007 C HA -0.213 4.245 4.460 -0.004 0.000 0.277 1007 C C 2.865 177.939 174.990 0.140 0.000 1.262 1007 C CA 0.813 59.845 59.018 0.022 0.000 1.718 1007 C CB -0.858 26.770 27.740 -0.186 0.000 2.031 1007 C HN 0.458 nan 8.230 nan 0.000 0.480 1008 Y N 1.052 121.426 120.300 0.123 0.000 2.224 1008 Y HA -0.102 4.446 4.550 -0.004 0.000 0.289 1008 Y C 2.938 178.927 175.900 0.148 0.000 1.146 1008 Y CA 1.687 59.843 58.100 0.094 0.000 1.182 1008 Y CB -1.193 37.287 38.460 0.033 0.000 0.983 1008 Y HN 0.278 nan 8.280 nan 0.000 0.524 1009 S N -0.345 115.565 115.700 0.350 0.000 2.402 1009 S HA -0.140 4.328 4.470 -0.004 0.000 0.229 1009 S C 1.816 176.714 174.600 0.497 0.000 1.021 1009 S CA 0.892 59.324 58.200 0.386 0.000 0.974 1009 S CB -0.559 62.891 63.200 0.417 0.000 0.800 1009 S HN 0.434 nan 8.310 nan 0.000 0.484 1010 F N 2.634 122.730 119.950 0.245 0.000 2.084 1010 F HA -0.089 4.436 4.527 -0.004 0.000 0.296 1010 F C 2.270 178.178 175.800 0.180 0.000 1.111 1010 F CA 1.471 59.588 58.000 0.194 0.000 1.224 1010 F CB -0.868 38.200 39.000 0.113 0.000 0.991 1010 F HN 0.179 nan 8.300 nan 0.000 0.471 1011 Q N -0.222 119.617 119.800 0.065 0.000 2.061 1011 Q HA -0.182 4.156 4.340 -0.004 0.000 0.204 1011 Q C 2.266 178.258 176.000 -0.013 0.000 0.984 1011 Q CA 2.107 57.876 55.803 -0.056 0.000 0.846 1011 Q CB -0.643 28.141 28.738 0.076 0.000 0.902 1011 Q HN 0.348 nan 8.270 nan 0.000 0.421 1012 V N 1.027 121.021 119.914 0.134 0.000 2.490 1012 V HA -0.275 3.843 4.120 -0.004 0.000 0.250 1012 V C 2.240 178.412 176.094 0.131 0.000 1.061 1012 V CA 1.727 64.127 62.300 0.166 0.000 1.064 1012 V CB -0.999 31.008 31.823 0.305 0.000 0.670 1012 V HN 0.396 nan 8.190 nan 0.000 0.461 1013 A N -0.316 122.609 122.820 0.175 0.000 1.898 1013 A HA -0.195 4.123 4.320 -0.004 0.000 0.216 1013 A C 2.324 179.805 177.584 -0.171 0.000 1.181 1013 A CA 1.741 53.746 52.037 -0.054 0.000 0.620 1013 A CB -0.396 18.625 19.000 0.035 0.000 0.819 1013 A HN 0.502 nan 8.150 nan 0.000 0.442 1014 K N -0.800 119.466 120.400 -0.223 0.000 2.097 1014 K HA -0.099 4.219 4.320 -0.004 0.000 0.206 1014 K C 2.011 178.419 176.600 -0.320 0.000 1.049 1014 K CA 1.047 57.194 56.287 -0.233 0.000 0.933 1014 K CB -0.367 31.966 32.500 -0.278 0.000 0.717 1014 K HN 0.480 nan 8.250 nan 0.000 0.442 1015 G N 0.474 109.052 108.800 -0.371 0.000 2.443 1015 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.219 1015 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.219 1015 G C 1.388 176.089 174.900 -0.332 0.000 1.131 1015 G CA 0.353 45.151 45.100 -0.503 0.000 0.775 1015 G HN 0.072 nan 8.290 nan 0.000 0.547 1016 M N 0.236 119.584 119.600 -0.419 0.000 2.334 1016 M HA 0.125 4.603 4.480 -0.004 0.000 0.266 1016 M C 2.165 178.118 176.300 -0.578 0.000 1.082 1016 M CA 0.615 55.490 55.300 -0.709 0.000 1.141 1016 M CB -0.639 31.006 32.600 -1.592 0.000 1.380 1016 M HN 0.435 nan 8.290 nan 0.000 0.440 1017 E N -0.162 119.841 120.200 -0.328 0.000 2.110 1017 E HA -0.217 4.131 4.350 -0.004 0.000 0.193 1017 E C 1.923 178.513 176.600 -0.017 0.000 0.988 1017 E CA 1.017 57.382 56.400 -0.058 0.000 0.804 1017 E CB -0.080 29.635 29.700 0.025 0.000 0.745 1017 E HN 0.294 nan 8.360 nan 0.000 0.458 1018 F N 1.577 121.389 119.950 -0.230 0.000 2.026 1018 F HA -0.197 4.328 4.527 -0.004 0.000 0.296 1018 F C 2.025 177.743 175.800 -0.137 0.000 1.133 1018 F CA 1.631 59.520 58.000 -0.184 0.000 1.188 1018 F CB -0.604 38.159 39.000 -0.395 0.000 0.968 1018 F HN -0.008 nan 8.300 nan 0.000 0.476 1019 L N 0.010 121.141 121.223 -0.152 0.000 2.081 1019 L HA -0.288 4.050 4.340 -0.004 0.000 0.212 1019 L C 2.708 179.481 176.870 -0.161 0.000 1.080 1019 L CA 1.340 56.060 54.840 -0.200 0.000 0.754 1019 L CB -1.336 40.661 42.059 -0.104 0.000 0.893 1019 L HN 0.337 nan 8.230 nan 0.000 0.433 1020 A N 0.100 122.851 122.820 -0.115 0.000 1.930 1020 A HA -0.196 4.121 4.320 -0.004 0.000 0.217 1020 A C 2.459 180.021 177.584 -0.037 0.000 1.175 1020 A CA 1.761 53.787 52.037 -0.019 0.000 0.627 1020 A CB -0.624 18.425 19.000 0.081 0.000 0.815 1020 A HN 0.532 nan 8.150 nan 0.000 0.443 1021 S N -0.637 115.013 115.700 -0.084 0.000 2.507 1021 S HA -0.052 4.416 4.470 -0.004 0.000 0.235 1021 S C 1.373 175.894 174.600 -0.132 0.000 0.988 1021 S CA 0.827 58.974 58.200 -0.088 0.000 0.944 1021 S CB -0.268 62.879 63.200 -0.088 0.000 0.762 1021 S HN 0.586 nan 8.310 nan 0.000 0.526 1022 R N 0.561 120.957 120.500 -0.173 0.000 2.546 1022 R HA 0.329 4.667 4.340 -0.004 0.000 0.320 1022 R C -0.138 176.149 176.300 -0.021 0.000 1.021 1022 R CA -0.159 55.870 56.100 -0.119 0.000 1.088 1022 R CB 0.008 30.182 30.300 -0.209 0.000 1.278 1022 R HN 0.344 nan 8.270 nan 0.000 0.557 1023 K N -0.673 119.711 120.400 -0.026 0.000 3.407 1023 K HA -0.174 4.144 4.320 -0.004 0.000 0.312 1023 K C -0.200 176.387 176.600 -0.021 0.000 1.302 1023 K CA 0.634 56.916 56.287 -0.008 0.000 0.931 1023 K CB -2.124 30.375 32.500 -0.001 0.000 1.257 1023 K HN 0.243 nan 8.250 nan 0.000 0.454 1024 C N 0.391 119.670 119.300 -0.036 0.000 2.500 1024 C HA 0.585 5.043 4.460 -0.004 0.000 0.367 1024 C C 0.728 175.721 174.990 0.004 0.000 1.283 1024 C CA -0.409 58.584 59.018 -0.042 0.000 2.456 1024 C CB -0.073 27.628 27.740 -0.065 0.000 2.457 1024 C HN 0.302 nan 8.230 nan 0.000 0.632 1025 I N 1.509 122.086 120.570 0.012 0.000 2.560 1025 I HA 0.158 4.326 4.170 -0.004 0.000 0.283 1025 I C 0.995 177.162 176.117 0.083 0.000 1.115 1025 I CA -0.242 61.110 61.300 0.086 0.000 1.066 1025 I CB 0.786 38.846 38.000 0.099 0.000 1.221 1025 I HN 0.771 nan 8.210 nan 0.000 0.450 1026 H N 6.542 125.643 119.070 0.051 0.000 2.289 1026 H HA -0.109 4.445 4.556 -0.004 0.000 0.296 1026 H C 1.128 176.481 175.328 0.042 0.000 1.091 1026 H CA 2.664 58.734 56.048 0.037 0.000 1.274 1026 H CB 0.420 30.220 29.762 0.063 0.000 1.364 1026 H HN 0.628 nan 8.280 nan 0.000 0.490 1027 R N -1.151 119.553 120.500 0.340 0.000 3.749 1027 R HA -0.195 4.143 4.340 -0.004 0.000 0.476 1027 R C -0.314 176.195 176.300 0.349 0.000 0.814 1027 R CA 1.298 57.570 56.100 0.286 0.000 1.494 1027 R CB -1.546 28.675 30.300 -0.131 0.000 2.164 1027 R HN 0.384 nan 8.270 nan 0.000 0.473 1028 D N 0.096 120.772 120.400 0.460 0.000 3.256 1028 D HA 0.159 4.797 4.640 -0.004 0.000 0.332 1028 D C -1.353 174.952 176.300 0.009 0.000 1.327 1028 D CA -0.417 53.750 54.000 0.278 0.000 0.735 1028 D CB 0.450 41.374 40.800 0.208 0.000 1.280 1028 D HN 0.068 nan 8.370 nan 0.000 0.572 1029 L N 1.609 122.741 121.223 -0.152 0.000 2.369 1029 L HA 0.753 5.091 4.340 -0.004 0.000 0.279 1029 L C -0.513 176.305 176.870 -0.087 0.000 1.108 1029 L CA 0.257 54.874 54.840 -0.372 0.000 0.852 1029 L CB 0.296 42.281 42.059 -0.124 0.000 1.169 1029 L HN 0.244 nan 8.230 nan 0.000 0.452 1030 A N 3.932 126.646 122.820 -0.177 0.000 2.588 1030 A HA 0.764 5.082 4.320 -0.004 0.000 0.290 1030 A C 0.535 178.097 177.584 -0.037 0.000 1.136 1030 A CA -0.128 51.807 52.037 -0.169 0.000 0.681 1030 A CB 0.588 19.055 19.000 -0.888 0.000 1.282 1030 A HN 0.900 nan 8.150 nan 0.000 0.421 1031 A N 0.073 122.944 122.820 0.085 0.000 2.015 1031 A HA -0.082 4.236 4.320 -0.004 0.000 0.219 1031 A C 1.901 179.502 177.584 0.029 0.000 1.163 1031 A CA 1.782 53.864 52.037 0.075 0.000 0.646 1031 A CB -0.566 18.515 19.000 0.136 0.000 0.806 1031 A HN 0.979 nan 8.150 nan 0.000 0.448 1032 R N -0.790 119.695 120.500 -0.025 0.000 2.285 1032 R HA 0.008 4.346 4.340 -0.004 0.000 0.213 1032 R C 0.058 176.413 176.300 0.090 0.000 1.068 1032 R CA 1.402 57.489 56.100 -0.021 0.000 1.004 1032 R CB -0.313 29.923 30.300 -0.107 0.000 0.873 1032 R HN 0.293 nan 8.270 nan 0.000 0.467 1033 N N 0.714 119.465 118.700 0.084 0.000 2.328 1033 N HA 0.182 4.919 4.740 -0.004 0.000 0.247 1033 N C -0.955 174.615 175.510 0.099 0.000 1.165 1033 N CA -0.035 53.119 53.050 0.172 0.000 0.873 1033 N CB 0.781 39.341 38.487 0.121 0.000 1.125 1033 N HN 0.130 nan 8.380 nan 0.000 0.513 1034 I N 1.726 122.344 120.570 0.080 0.000 2.418 1034 I HA 0.378 4.545 4.170 -0.004 0.000 0.287 1034 I C 0.116 176.250 176.117 0.027 0.000 1.008 1034 I CA -0.544 60.774 61.300 0.030 0.000 1.104 1034 I CB 1.698 39.698 38.000 -0.001 0.000 1.264 1034 I HN -0.225 nan 8.210 nan 0.000 0.438 1035 L N 5.861 127.087 121.223 0.004 0.000 2.344 1035 L HA 0.550 4.888 4.340 -0.004 0.000 0.272 1035 L C -0.531 176.302 176.870 -0.062 0.000 1.035 1035 L CA -0.968 53.865 54.840 -0.013 0.000 0.807 1035 L CB 1.962 44.005 42.059 -0.026 0.000 1.237 1035 L HN 0.342 nan 8.230 nan 0.000 0.442 1036 L N 1.112 122.291 121.223 -0.072 0.000 2.333 1036 L HA 0.558 4.896 4.340 -0.004 0.000 0.280 1036 L C -0.226 176.686 176.870 0.069 0.000 1.004 1036 L CA 0.449 55.231 54.840 -0.097 0.000 0.820 1036 L CB 1.717 43.596 42.059 -0.301 0.000 1.247 1036 L HN 0.573 nan 8.230 nan 0.000 0.416 1037 S N 2.071 117.821 115.700 0.082 0.000 2.667 1037 S HA 0.536 5.004 4.470 -0.004 0.000 0.292 1037 S C -0.679 174.102 174.600 0.301 0.000 1.108 1037 S CA -0.788 57.507 58.200 0.158 0.000 0.992 1037 S CB 0.716 63.946 63.200 0.050 0.000 1.269 1037 S HN 0.634 nan 8.310 nan 0.000 0.528 1038 E N 1.768 122.114 120.200 0.243 0.000 2.404 1038 E HA 0.083 4.431 4.350 -0.004 0.000 0.261 1038 E C -0.381 176.292 176.600 0.121 0.000 1.074 1038 E CA 0.074 56.623 56.400 0.250 0.000 0.917 1038 E CB 0.150 29.942 29.700 0.153 0.000 0.965 1038 E HN 0.491 nan 8.360 nan 0.000 0.433 1039 K N 1.613 122.064 120.400 0.087 0.000 3.071 1039 K HA -0.279 4.039 4.320 -0.004 0.000 0.262 1039 K C -0.726 175.891 176.600 0.028 0.000 0.977 1039 K CA 0.846 57.158 56.287 0.041 0.000 0.721 1039 K CB -1.951 30.572 32.500 0.038 0.000 1.293 1039 K HN 0.723 nan 8.250 nan 0.000 0.475 1040 N N -1.456 117.258 118.700 0.024 0.000 2.714 1040 N HA -0.187 4.551 4.740 -0.004 0.000 0.252 1040 N C -0.884 174.711 175.510 0.142 0.000 1.014 1040 N CA 0.884 54.003 53.050 0.114 0.000 0.735 1040 N CB -0.478 38.049 38.487 0.067 0.000 0.924 1040 N HN 0.189 nan 8.380 nan 0.000 0.540 1041 V N 1.013 120.982 119.914 0.092 0.000 2.357 1041 V HA 0.479 4.597 4.120 -0.004 0.000 0.284 1041 V C 0.557 176.687 176.094 0.061 0.000 1.018 1041 V CA -0.851 61.497 62.300 0.081 0.000 0.841 1041 V CB 1.474 33.326 31.823 0.049 0.000 0.991 1041 V HN 0.183 nan 8.190 nan 0.000 0.437 1042 V N 3.380 123.343 119.914 0.080 0.000 2.716 1042 V HA 0.741 4.858 4.120 -0.004 0.000 0.304 1042 V C -0.382 175.718 176.094 0.011 0.000 1.053 1042 V CA -0.857 61.452 62.300 0.015 0.000 0.984 1042 V CB 1.566 33.394 31.823 0.007 0.000 1.021 1042 V HN 0.827 nan 8.190 nan 0.000 0.467 1043 K N 3.131 123.524 120.400 -0.012 0.000 2.468 1043 K HA 0.628 4.945 4.320 -0.004 0.000 0.252 1043 K C -1.312 175.279 176.600 -0.015 0.000 0.932 1043 K CA -0.663 55.616 56.287 -0.015 0.000 0.794 1043 K CB 2.712 35.199 32.500 -0.022 0.000 1.241 1043 K HN 0.665 nan 8.250 nan 0.000 0.428 1044 I N 3.254 123.817 120.570 -0.012 0.000 2.416 1044 I HA 0.136 4.304 4.170 -0.004 0.000 0.288 1044 I C 0.559 176.675 176.117 -0.002 0.000 1.051 1044 I CA -0.363 60.946 61.300 0.014 0.000 1.375 1044 I CB 0.171 38.190 38.000 0.032 0.000 1.407 1044 I HN 0.741 nan 8.210 nan 0.000 0.516 1045 C N 3.260 122.554 119.300 -0.011 0.000 3.157 1045 C HA 0.722 5.180 4.460 -0.004 0.000 0.368 1045 C C -0.779 174.156 174.990 -0.092 0.000 1.623 1045 C CA -0.628 58.309 59.018 -0.135 0.000 1.530 1045 C CB 2.021 29.573 27.740 -0.313 0.000 2.152 1045 C HN 0.772 nan 8.230 nan 0.000 0.456 1046 D N -0.065 120.163 120.400 -0.287 0.000 2.365 1046 D HA 0.443 5.081 4.640 -0.004 0.000 0.235 1046 D C -1.074 175.067 176.300 -0.265 0.000 1.368 1046 D CA -0.137 53.753 54.000 -0.182 0.000 1.001 1046 D CB 0.656 41.313 40.800 -0.239 0.000 1.364 1046 D HN 0.466 nan 8.370 nan 0.000 0.577 1068 P HA -0.193 nan 4.420 nan 0.000 0.219 1068 P C 1.540 179.070 177.300 0.384 0.000 1.144 1068 P CA 1.256 64.554 63.100 0.331 0.000 0.806 1068 P CB 0.344 32.140 31.700 0.161 0.000 0.771 1069 L N -0.196 121.153 121.223 0.211 0.000 2.079 1069 L HA -0.161 4.177 4.340 -0.004 0.000 0.210 1069 L C 2.438 179.420 176.870 0.186 0.000 1.081 1069 L CA 1.702 56.617 54.840 0.125 0.000 0.752 1069 L CB -0.729 41.313 42.059 -0.030 0.000 0.896 1069 L HN 0.036 nan 8.230 nan 0.000 0.433 1070 K N -1.114 119.366 120.400 0.133 0.000 2.519 1070 K HA -0.180 4.138 4.320 -0.004 0.000 0.196 1070 K C 1.458 178.081 176.600 0.039 0.000 1.041 1070 K CA 0.907 57.201 56.287 0.011 0.000 0.954 1070 K CB -0.005 32.305 32.500 -0.316 0.000 0.774 1070 K HN 0.504 nan 8.250 nan 0.000 0.480 1071 W N 0.062 121.538 121.300 0.293 0.000 2.871 1071 W HA 0.250 4.908 4.660 -0.003 0.000 0.340 1071 W C 0.259 177.034 176.519 0.428 0.000 1.058 1071 W CA -0.444 57.120 57.345 0.365 0.000 1.633 1071 W CB 0.314 29.935 29.460 0.268 0.000 1.067 1071 W HN -0.031 nan 8.180 nan 0.000 0.554 1072 M N 0.718 120.580 119.600 0.438 0.000 2.250 1072 M HA 0.386 4.863 4.480 -0.004 0.000 0.344 1072 M C 0.564 176.696 176.300 -0.279 0.000 1.150 1072 M CA -0.038 55.348 55.300 0.143 0.000 1.147 1072 M CB 1.067 33.689 32.600 0.036 0.000 1.498 1072 M HN -0.271 nan 8.290 nan 0.000 0.461 1073 A N 3.570 125.997 122.820 -0.656 0.000 2.304 1073 A HA 0.452 4.770 4.320 -0.004 0.000 0.271 1073 A C -1.949 175.171 177.584 -0.773 0.000 1.091 1073 A CA -1.527 49.661 52.037 -1.416 0.000 0.812 1073 A CB -0.125 18.365 19.000 -0.850 0.000 1.056 1073 A HN 0.604 nan 8.150 nan 0.000 0.489 1074 P HA -0.264 nan 4.420 nan 0.000 0.215 1074 P C 1.403 178.679 177.300 -0.041 0.000 1.163 1074 P CA 1.999 64.953 63.100 -0.243 0.000 0.894 1074 P CB 0.090 31.666 31.700 -0.207 0.000 0.791 1075 E N -1.070 119.054 120.200 -0.126 0.000 2.110 1075 E HA -0.147 4.201 4.350 -0.004 0.000 0.193 1075 E C 1.549 178.072 176.600 -0.127 0.000 0.988 1075 E CA 1.734 58.095 56.400 -0.064 0.000 0.804 1075 E CB -1.783 27.876 29.700 -0.070 0.000 0.745 1075 E HN 0.173 nan 8.360 nan 0.000 0.458 1076 T N 1.537 115.938 114.554 -0.254 0.000 2.867 1076 T HA 0.015 4.363 4.350 -0.004 0.000 0.268 1076 T C 2.020 176.526 174.700 -0.324 0.000 1.057 1076 T CA 1.146 63.009 62.100 -0.395 0.000 1.136 1076 T CB -0.098 68.456 68.868 -0.524 0.000 0.874 1076 T HN 0.166 nan 8.240 nan 0.000 0.466 1077 I N -0.587 119.804 120.570 -0.299 0.000 2.480 1077 I HA 0.036 4.204 4.170 -0.004 0.000 0.251 1077 I C 1.562 177.438 176.117 -0.401 0.000 1.124 1077 I CA 1.095 62.166 61.300 -0.381 0.000 1.444 1077 I CB -0.045 37.621 38.000 -0.557 0.000 1.098 1077 I HN 0.179 nan 8.210 nan 0.000 0.428 1078 F N 0.192 120.067 119.950 -0.124 0.000 2.530 1078 F HA 0.006 4.531 4.527 -0.004 0.000 0.292 1078 F C 1.735 177.492 175.800 -0.072 0.000 1.109 1078 F CA 0.643 58.588 58.000 -0.091 0.000 1.450 1078 F CB 0.022 38.963 39.000 -0.098 0.000 1.114 1078 F HN 0.015 nan 8.300 nan 0.000 0.560 1079 D N -0.767 119.687 120.400 0.090 0.000 2.449 1079 D HA 0.119 4.757 4.640 -0.004 0.000 0.210 1079 D C 0.535 176.836 176.300 0.001 0.000 1.094 1079 D CA 0.130 54.154 54.000 0.039 0.000 0.846 1079 D CB 0.343 41.157 40.800 0.023 0.000 1.003 1079 D HN 0.037 nan 8.370 nan 0.000 0.504 1080 R N 0.321 120.791 120.500 -0.050 0.000 3.654 1080 R HA -0.109 4.229 4.340 -0.004 0.000 0.302 1080 R C -0.849 175.421 176.300 -0.050 0.000 1.166 1080 R CA 0.080 56.148 56.100 -0.053 0.000 0.810 1080 R CB -2.065 28.258 30.300 0.037 0.000 1.323 1080 R HN 0.034 nan 8.270 nan 0.000 0.478 1081 V N 1.666 121.502 119.914 -0.131 0.000 2.370 1081 V HA 0.308 4.426 4.120 -0.004 0.000 0.279 1081 V C -0.049 175.944 176.094 -0.170 0.000 1.029 1081 V CA -0.238 62.020 62.300 -0.070 0.000 0.870 1081 V CB 0.981 32.787 31.823 -0.028 0.000 0.984 1081 V HN 0.068 nan 8.190 nan 0.000 0.451 1082 Y N 3.364 123.687 120.300 0.038 0.000 2.334 1082 Y HA 0.618 5.166 4.550 -0.003 0.000 0.336 1082 Y C 0.711 176.649 175.900 0.063 0.000 0.960 1082 Y CA -0.463 57.672 58.100 0.058 0.000 1.164 1082 Y CB 1.952 40.447 38.460 0.059 0.000 1.155 1082 Y HN 0.767 nan 8.280 nan 0.000 0.478 1083 T N -1.035 113.635 114.554 0.193 0.000 2.865 1083 T HA 0.459 4.806 4.350 -0.004 0.000 0.294 1083 T C 0.828 175.637 174.700 0.182 0.000 1.119 1083 T CA -0.824 61.369 62.100 0.154 0.000 1.007 1083 T CB 0.872 69.800 68.868 0.101 0.000 1.225 1083 T HN 0.501 nan 8.240 nan 0.000 0.515 1084 I N 0.545 121.214 120.570 0.164 0.000 2.315 1084 I HA -0.245 3.923 4.170 -0.004 0.000 0.251 1084 I C 2.589 178.834 176.117 0.212 0.000 1.125 1084 I CA 1.493 62.921 61.300 0.214 0.000 1.392 1084 I CB -0.464 37.645 38.000 0.181 0.000 1.065 1084 I HN 0.650 nan 8.210 nan 0.000 0.424 1085 Q N 0.723 120.606 119.800 0.138 0.000 2.119 1085 Q HA -0.145 4.193 4.340 -0.004 0.000 0.201 1085 Q C 2.429 178.544 176.000 0.191 0.000 0.972 1085 Q CA 1.980 57.848 55.803 0.109 0.000 0.847 1085 Q CB -0.402 28.382 28.738 0.076 0.000 0.903 1085 Q HN 0.610 nan 8.270 nan 0.000 0.433 1086 S N 0.269 116.090 115.700 0.202 0.000 2.447 1086 S HA -0.139 4.328 4.470 -0.004 0.000 0.233 1086 S C 1.267 176.095 174.600 0.380 0.000 1.006 1086 S CA 1.178 59.524 58.200 0.243 0.000 0.957 1086 S CB -0.130 63.134 63.200 0.107 0.000 0.773 1086 S HN 0.212 nan 8.310 nan 0.000 0.507 1087 D N 1.252 121.883 120.400 0.385 0.000 2.224 1087 D HA 0.058 4.695 4.640 -0.004 0.000 0.205 1087 D C 1.923 178.558 176.300 0.559 0.000 0.965 1087 D CA 0.527 54.819 54.000 0.488 0.000 0.852 1087 D CB -0.055 41.053 40.800 0.512 0.000 0.947 1087 D HN 0.324 nan 8.370 nan 0.000 0.494 1088 V N 0.914 121.025 119.914 0.328 0.000 2.548 1088 V HA -0.153 3.965 4.120 -0.004 0.000 0.249 1088 V C 2.168 178.449 176.094 0.311 0.000 1.055 1088 V CA 0.923 63.258 62.300 0.058 0.000 1.065 1088 V CB -0.376 31.274 31.823 -0.289 0.000 0.681 1088 V HN 0.393 nan 8.190 nan 0.000 0.462 1089 W N 1.383 122.829 121.300 0.243 0.000 2.332 1089 W HA -0.246 4.412 4.660 -0.004 0.000 0.321 1089 W C 2.458 179.253 176.519 0.460 0.000 1.219 1089 W CA 2.301 59.860 57.345 0.357 0.000 1.277 1089 W CB -0.663 28.977 29.460 0.300 0.000 1.161 1089 W HN 0.326 nan 8.180 nan 0.000 0.476 1090 S N 0.938 117.072 115.700 0.724 0.000 2.370 1090 S HA -0.264 4.204 4.470 -0.004 0.000 0.226 1090 S C 1.559 176.466 174.600 0.512 0.000 1.033 1090 S CA 1.748 60.339 58.200 0.650 0.000 1.011 1090 S CB -1.183 62.383 63.200 0.611 0.000 0.852 1090 S HN 0.365 nan 8.310 nan 0.000 0.457 1091 F N 2.630 122.797 119.950 0.361 0.000 2.154 1091 F HA -0.095 4.430 4.527 -0.004 0.000 0.301 1091 F C 2.211 178.127 175.800 0.194 0.000 1.087 1091 F CA 1.246 59.433 58.000 0.312 0.000 1.274 1091 F CB -0.878 38.360 39.000 0.397 0.000 1.009 1091 F HN 0.218 nan 8.300 nan 0.000 0.485 1092 G N -0.246 108.636 108.800 0.136 0.000 2.418 1092 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.217 1092 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.217 1092 G C 1.698 176.621 174.900 0.038 0.000 1.158 1092 G CA 1.126 46.082 45.100 -0.240 0.000 0.771 1092 G HN 0.339 nan 8.290 nan 0.000 0.545 1093 V N 0.764 120.903 119.914 0.374 0.000 2.427 1093 V HA -0.106 4.011 4.120 -0.004 0.000 0.248 1093 V C 2.641 178.940 176.094 0.343 0.000 1.051 1093 V CA 1.461 63.982 62.300 0.369 0.000 1.048 1093 V CB -0.412 31.518 31.823 0.179 0.000 0.666 1093 V HN 0.351 nan 8.190 nan 0.000 0.456 1094 L N -0.198 121.198 121.223 0.288 0.000 2.046 1094 L HA -0.133 4.205 4.340 -0.004 0.000 0.208 1094 L C 2.210 179.137 176.870 0.095 0.000 1.077 1094 L CA 1.824 56.784 54.840 0.200 0.000 0.747 1094 L CB -0.591 41.491 42.059 0.038 0.000 0.896 1094 L HN 0.186 nan 8.230 nan 0.000 0.432 1095 L N -1.875 119.315 121.223 -0.055 0.000 2.013 1095 L HA -0.286 4.052 4.340 -0.004 0.000 0.212 1095 L C 2.451 179.492 176.870 0.285 0.000 1.073 1095 L CA 2.082 56.949 54.840 0.044 0.000 0.753 1095 L CB -0.769 41.233 42.059 -0.093 0.000 0.890 1095 L HN 0.525 nan 8.230 nan 0.000 0.432 1096 W N 1.161 122.524 121.300 0.105 0.000 2.338 1096 W HA -0.209 4.449 4.660 -0.004 0.000 0.304 1096 W C 2.469 179.077 176.519 0.147 0.000 1.212 1096 W CA 1.709 59.154 57.345 0.167 0.000 1.264 1096 W CB 0.029 29.613 29.460 0.207 0.000 1.142 1096 W HN 0.108 nan 8.180 nan 0.000 0.512 1097 E N 0.058 120.539 120.200 0.470 0.000 2.051 1097 E HA -0.269 4.079 4.350 -0.004 0.000 0.192 1097 E C 2.127 178.753 176.600 0.043 0.000 0.991 1097 E CA 1.858 58.443 56.400 0.308 0.000 0.799 1097 E CB -0.521 29.388 29.700 0.348 0.000 0.748 1097 E HN 0.369 nan 8.360 nan 0.000 0.449 1098 I N 0.262 120.840 120.570 0.013 0.000 2.099 1098 I HA -0.255 3.913 4.170 -0.004 0.000 0.239 1098 I C 1.566 177.480 176.117 -0.339 0.000 1.066 1098 I CA 1.237 62.432 61.300 -0.174 0.000 1.324 1098 I CB -0.198 37.657 38.000 -0.241 0.000 1.037 1098 I HN 0.036 nan 8.210 nan 0.000 0.401 1099 F N 0.688 120.571 119.950 -0.112 0.000 2.754 1099 F HA -0.013 4.512 4.527 -0.003 0.000 0.303 1099 F C 1.706 177.368 175.800 -0.231 0.000 1.196 1099 F CA 0.238 58.155 58.000 -0.138 0.000 1.416 1099 F CB -0.360 38.582 39.000 -0.097 0.000 1.092 1099 F HN 0.086 nan 8.300 nan 0.000 0.541 1100 S N -1.376 114.177 115.700 -0.245 0.000 2.937 1100 S HA 0.211 4.679 4.470 -0.004 0.000 0.252 1100 S C 0.312 174.779 174.600 -0.223 0.000 1.022 1100 S CA -0.356 57.650 58.200 -0.323 0.000 1.079 1100 S CB -0.648 62.000 63.200 -0.921 0.000 1.035 1100 S HN 0.214 nan 8.310 nan 0.000 0.594 1101 L N 1.560 122.581 121.223 -0.336 0.000 3.965 1101 L HA -0.257 4.081 4.340 -0.004 0.000 0.499 1101 L C 1.301 178.045 176.870 -0.210 0.000 1.194 1101 L CA 0.648 55.254 54.840 -0.391 0.000 0.707 1101 L CB -2.017 39.632 42.059 -0.682 0.000 1.414 1101 L HN 0.873 nan 8.230 nan 0.000 0.802 1102 G N -1.123 107.610 108.800 -0.112 0.000 2.143 1102 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.249 1102 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.249 1102 G C 0.511 175.446 174.900 0.058 0.000 0.981 1102 G CA 0.268 45.357 45.100 -0.017 0.000 0.665 1102 G HN 1.311 nan 8.290 nan 0.000 0.528 1103 A N -0.137 122.724 122.820 0.068 0.000 2.406 1103 A HA 0.695 5.013 4.320 -0.004 0.000 0.243 1103 A C 0.967 178.758 177.584 0.344 0.000 1.082 1103 A CA 1.092 53.237 52.037 0.182 0.000 0.786 1103 A CB 0.613 19.703 19.000 0.150 0.000 1.029 1103 A HN 1.661 nan 8.150 nan 0.000 0.495 1104 S N 1.900 117.772 115.700 0.285 0.000 2.499 1104 S HA 0.517 4.985 4.470 -0.004 0.000 0.279 1104 S C -2.314 172.330 174.600 0.072 0.000 1.219 1104 S CA -1.579 56.743 58.200 0.204 0.000 1.062 1104 S CB 0.451 63.730 63.200 0.132 0.000 0.978 1104 S HN 0.571 nan 8.310 nan 0.000 0.489 1105 P HA 0.078 nan 4.420 nan 0.000 0.269 1105 P C -0.872 176.113 177.300 -0.525 0.000 1.209 1105 P CA 0.212 62.833 63.100 -0.798 0.000 0.776 1105 P CB -0.130 30.986 31.700 -0.972 0.000 0.876 1106 Y N -0.947 119.008 120.300 -0.574 0.000 3.125 1106 Y HA -0.157 4.391 4.550 -0.004 0.000 0.200 1106 Y C -1.405 174.389 175.900 -0.176 0.000 1.373 1106 Y CA -0.142 57.774 58.100 -0.307 0.000 1.180 1106 Y CB -2.862 35.466 38.460 -0.220 0.000 1.381 1106 Y HN 0.429 nan 8.280 nan 0.000 0.501 1107 P HA 0.139 nan 4.420 nan 0.000 0.262 1107 P C 1.254 178.578 177.300 0.040 0.000 1.182 1107 P CA 1.751 64.872 63.100 0.034 0.000 0.761 1107 P CB 1.206 32.955 31.700 0.082 0.000 0.795 1108 G N 1.652 110.469 108.800 0.028 0.000 2.245 1108 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.264 1108 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.264 1108 G C 0.116 175.024 174.900 0.014 0.000 0.985 1108 G CA 0.212 45.325 45.100 0.022 0.000 0.625 1108 G HN 0.568 nan 8.290 nan 0.000 0.536 1109 V N 1.177 121.100 119.914 0.015 0.000 2.649 1109 V HA 0.469 4.587 4.120 -0.004 0.000 0.292 1109 V C 0.855 176.918 176.094 -0.052 0.000 1.055 1109 V CA -0.243 62.060 62.300 0.004 0.000 1.023 1109 V CB 1.704 33.552 31.823 0.042 0.000 0.992 1109 V HN 0.409 nan 8.190 nan 0.000 0.480 1110 K N 3.153 123.525 120.400 -0.046 0.000 2.118 1110 K HA 0.414 4.732 4.320 -0.004 0.000 0.267 1110 K C -0.619 175.895 176.600 -0.144 0.000 0.991 1110 K CA -0.773 55.469 56.287 -0.075 0.000 0.916 1110 K CB 0.866 33.344 32.500 -0.037 0.000 1.041 1110 K HN 0.458 nan 8.250 nan 0.000 0.455 1111 I N 5.353 125.797 120.570 -0.210 0.000 2.234 1111 I HA 0.071 4.239 4.170 -0.004 0.000 0.287 1111 I C -0.180 175.852 176.117 -0.141 0.000 1.131 1111 I CA -0.305 60.789 61.300 -0.342 0.000 1.335 1111 I CB -1.138 36.606 38.000 -0.426 0.000 1.511 1111 I HN 0.650 nan 8.210 nan 0.000 0.588 1112 D N 2.013 122.391 120.400 -0.037 0.000 2.666 1112 D HA 0.241 4.879 4.640 -0.004 0.000 0.252 1112 D C 0.801 177.136 176.300 0.059 0.000 1.143 1112 D CA -0.570 53.433 54.000 0.006 0.000 1.096 1112 D CB 0.654 41.456 40.800 0.004 0.000 1.260 1112 D HN 0.129 nan 8.370 nan 0.000 0.633 1113 E N -0.593 119.631 120.200 0.040 0.000 2.118 1113 E HA -0.179 4.169 4.350 -0.004 0.000 0.195 1113 E C 1.570 178.205 176.600 0.059 0.000 0.992 1113 E CA 1.038 57.468 56.400 0.049 0.000 0.804 1113 E CB 0.032 29.754 29.700 0.037 0.000 0.741 1113 E HN 0.404 nan 8.360 nan 0.000 0.458 1114 E N 0.377 120.607 120.200 0.050 0.000 2.110 1114 E HA -0.181 4.167 4.350 -0.004 0.000 0.193 1114 E C 1.840 178.451 176.600 0.020 0.000 0.988 1114 E CA 0.650 57.068 56.400 0.030 0.000 0.804 1114 E CB -0.322 29.392 29.700 0.024 0.000 0.745 1114 E HN 0.255 nan 8.360 nan 0.000 0.458 1115 F N 1.473 121.367 119.950 -0.093 0.000 2.046 1115 F HA -0.285 4.240 4.527 -0.004 0.000 0.297 1115 F C 2.458 178.173 175.800 -0.142 0.000 1.123 1115 F CA 1.608 59.511 58.000 -0.162 0.000 1.199 1115 F CB -0.671 38.203 39.000 -0.211 0.000 0.972 1115 F HN -0.004 nan 8.300 nan 0.000 0.474 1116 C N 0.966 120.209 119.300 -0.095 0.000 2.403 1116 C HA -0.185 4.273 4.460 -0.004 0.000 0.277 1116 C C 2.906 177.915 174.990 0.032 0.000 1.248 1116 C CA 1.427 60.370 59.018 -0.125 0.000 1.762 1116 C CB -1.492 26.223 27.740 -0.042 0.000 2.014 1116 C HN 0.516 nan 8.230 nan 0.000 0.486 1117 R N 0.491 121.001 120.500 0.016 0.000 2.073 1117 R HA -0.045 4.293 4.340 -0.004 0.000 0.229 1117 R C 2.507 178.752 176.300 -0.091 0.000 1.120 1117 R CA 1.085 57.184 56.100 -0.001 0.000 0.967 1117 R CB -0.179 30.115 30.300 -0.010 0.000 0.862 1117 R HN 0.547 nan 8.270 nan 0.000 0.436 1118 R N 0.133 120.540 120.500 -0.154 0.000 2.115 1118 R HA -0.123 4.214 4.340 -0.004 0.000 0.230 1118 R C 2.257 178.427 176.300 -0.216 0.000 1.111 1118 R CA 0.860 56.858 56.100 -0.170 0.000 0.976 1118 R CB -0.342 29.853 30.300 -0.176 0.000 0.870 1118 R HN 0.146 nan 8.270 nan 0.000 0.445 1119 L N 1.639 122.648 121.223 -0.356 0.000 2.046 1119 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 1119 L C 2.310 179.101 176.870 -0.131 0.000 1.077 1119 L CA 1.782 56.426 54.840 -0.326 0.000 0.747 1119 L CB -0.328 41.399 42.059 -0.554 0.000 0.896 1119 L HN -0.002 nan 8.230 nan 0.000 0.432 1120 K N -0.610 119.737 120.400 -0.088 0.000 2.211 1120 K HA -0.135 4.183 4.320 -0.004 0.000 0.203 1120 K C 1.563 178.102 176.600 -0.101 0.000 1.050 1120 K CA 1.289 57.522 56.287 -0.090 0.000 0.945 1120 K CB 0.046 32.434 32.500 -0.188 0.000 0.732 1120 K HN 0.456 nan 8.250 nan 0.000 0.451 1121 E N -1.118 119.027 120.200 -0.092 0.000 2.489 1121 E HA 0.022 4.370 4.350 -0.004 0.000 0.193 1121 E C 0.659 177.231 176.600 -0.046 0.000 1.057 1121 E CA 0.533 56.890 56.400 -0.072 0.000 0.866 1121 E CB 0.610 30.269 29.700 -0.069 0.000 0.916 1121 E HN 0.581 nan 8.360 nan 0.000 0.500 1122 G N 1.483 110.264 108.800 -0.033 0.000 2.192 1122 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.193 1122 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.193 1122 G C 0.383 175.282 174.900 -0.003 0.000 0.999 1122 G CA -0.081 45.016 45.100 -0.005 0.000 0.659 1122 G HN 0.175 nan 8.290 nan 0.000 0.503 1123 T N 2.713 117.248 114.554 -0.032 0.000 2.901 1123 T HA 0.590 4.938 4.350 -0.004 0.000 0.301 1123 T C 0.418 175.102 174.700 -0.027 0.000 1.012 1123 T CA 0.170 62.251 62.100 -0.030 0.000 1.135 1123 T CB 1.077 69.905 68.868 -0.066 0.000 0.936 1123 T HN 0.333 nan 8.240 nan 0.000 0.539 1124 R N 2.058 122.563 120.500 0.008 0.000 2.867 1124 R HA 0.453 4.791 4.340 -0.004 0.000 0.268 1124 R C -0.110 176.198 176.300 0.013 0.000 1.014 1124 R CA -0.987 55.095 56.100 -0.030 0.000 0.946 1124 R CB 1.413 31.756 30.300 0.071 0.000 1.208 1124 R HN 0.584 nan 8.270 nan 0.000 0.477 1125 M N 1.682 121.194 119.600 -0.146 0.000 2.245 1125 M HA 0.172 4.650 4.480 -0.004 0.000 0.330 1125 M C 0.742 177.213 176.300 0.284 0.000 1.098 1125 M CA 0.652 55.903 55.300 -0.082 0.000 1.172 1125 M CB 0.449 32.724 32.600 -0.542 0.000 1.467 1125 M HN 0.165 nan 8.290 nan 0.000 0.454 1126 R N 0.791 121.441 120.500 0.251 0.000 2.583 1126 R HA 0.536 4.874 4.340 -0.004 0.000 0.268 1126 R C -0.190 176.213 176.300 0.172 0.000 1.101 1126 R CA -0.719 55.508 56.100 0.211 0.000 1.180 1126 R CB 0.398 30.758 30.300 0.101 0.000 1.128 1126 R HN 0.766 nan 8.270 nan 0.000 0.568 1127 A N 2.916 125.467 122.820 -0.447 0.000 2.511 1127 A HA 0.211 4.529 4.320 -0.004 0.000 0.242 1127 A C -1.807 175.627 177.584 -0.250 0.000 1.069 1127 A CA -1.005 50.572 52.037 -0.767 0.000 0.763 1127 A CB -0.405 17.933 19.000 -1.102 0.000 1.001 1127 A HN 0.465 nan 8.150 nan 0.000 0.498 1128 P HA 0.187 nan 4.420 nan 0.000 0.274 1128 P C -0.500 176.617 177.300 -0.305 0.000 1.256 1128 P CA -0.240 62.611 63.100 -0.415 0.000 0.795 1128 P CB 0.642 31.829 31.700 -0.856 0.000 1.038 1129 D N -0.586 119.617 120.400 -0.329 0.000 2.218 1129 D HA -0.133 4.505 4.640 -0.004 0.000 0.204 1129 D C 0.670 176.574 176.300 -0.660 0.000 0.976 1129 D CA 1.789 55.499 54.000 -0.483 0.000 0.853 1129 D CB -0.607 39.831 40.800 -0.603 0.000 0.939 1129 D HN 0.468 nan 8.370 nan 0.000 0.481 1130 Y N -0.433 119.735 120.300 -0.219 0.000 2.636 1130 Y HA 0.273 4.821 4.550 -0.003 0.000 0.260 1130 Y C 0.984 176.924 175.900 0.068 0.000 1.177 1130 Y CA -0.402 57.597 58.100 -0.167 0.000 1.209 1130 Y CB 0.078 38.297 38.460 -0.403 0.000 1.166 1130 Y HN -0.232 nan 8.280 nan 0.000 0.531 1131 T N 0.913 115.501 114.554 0.055 0.000 2.828 1131 T HA 0.352 4.700 4.350 -0.004 0.000 0.290 1131 T C 0.590 175.249 174.700 -0.068 0.000 1.019 1131 T CA -0.142 61.923 62.100 -0.060 0.000 1.031 1131 T CB 0.633 69.404 68.868 -0.162 0.000 1.001 1131 T HN 0.375 nan 8.240 nan 0.000 0.531 1132 T N 1.553 116.020 114.554 -0.145 0.000 2.948 1132 T HA 0.525 4.873 4.350 -0.004 0.000 0.285 1132 T C -2.046 172.622 174.700 -0.052 0.000 1.019 1132 T CA -1.740 60.325 62.100 -0.059 0.000 1.013 1132 T CB 1.195 70.039 68.868 -0.039 0.000 1.117 1132 T HN 0.290 nan 8.240 nan 0.000 0.533 1133 P HA -0.010 nan 4.420 nan 0.000 0.215 1133 P C 1.195 178.519 177.300 0.041 0.000 1.157 1133 P CA 0.979 64.100 63.100 0.034 0.000 0.863 1133 P CB 0.065 31.784 31.700 0.031 0.000 0.787 1134 E N -1.221 118.987 120.200 0.014 0.000 2.077 1134 E HA -0.186 4.162 4.350 -0.004 0.000 0.193 1134 E C 1.951 178.552 176.600 0.002 0.000 0.989 1134 E CA 1.207 57.627 56.400 0.034 0.000 0.800 1134 E CB -0.941 28.779 29.700 0.034 0.000 0.746 1134 E HN 0.109 nan 8.360 nan 0.000 0.452 1135 M N -0.569 118.972 119.600 -0.098 0.000 2.086 1135 M HA -0.160 4.318 4.480 -0.004 0.000 0.261 1135 M C 1.994 178.197 176.300 -0.161 0.000 1.067 1135 M CA 1.484 56.652 55.300 -0.219 0.000 1.116 1135 M CB -0.542 31.710 32.600 -0.579 0.000 1.348 1135 M HN 0.235 nan 8.290 nan 0.000 0.407 1136 Y N 0.251 120.416 120.300 -0.225 0.000 2.207 1136 Y HA -0.270 4.278 4.550 -0.004 0.000 0.287 1136 Y C 2.376 178.191 175.900 -0.142 0.000 1.156 1136 Y CA 2.291 60.291 58.100 -0.168 0.000 1.182 1136 Y CB -0.695 37.708 38.460 -0.096 0.000 0.979 1136 Y HN 0.446 nan 8.280 nan 0.000 0.521 1137 Q N -0.240 119.452 119.800 -0.181 0.000 2.124 1137 Q HA -0.128 4.210 4.340 -0.004 0.000 0.202 1137 Q C 2.081 177.923 176.000 -0.263 0.000 0.977 1137 Q CA 2.525 58.185 55.803 -0.238 0.000 0.850 1137 Q CB -0.696 27.996 28.738 -0.077 0.000 0.901 1137 Q HN 0.426 nan 8.270 nan 0.000 0.429 1138 T N 0.378 114.828 114.554 -0.172 0.000 2.833 1138 T HA -0.119 4.229 4.350 -0.004 0.000 0.269 1138 T C 1.657 176.166 174.700 -0.318 0.000 1.054 1138 T CA 1.479 63.496 62.100 -0.138 0.000 1.135 1138 T CB -0.176 68.713 68.868 0.035 0.000 0.869 1138 T HN 0.307 nan 8.240 nan 0.000 0.466 1139 M N 0.309 119.609 119.600 -0.501 0.000 2.117 1139 M HA 0.003 4.481 4.480 -0.004 0.000 0.262 1139 M C 2.069 177.640 176.300 -1.214 0.000 1.065 1139 M CA 1.488 56.216 55.300 -0.953 0.000 1.114 1139 M CB -0.454 31.593 32.600 -0.922 0.000 1.361 1139 M HN 0.219 nan 8.290 nan 0.000 0.408 1140 L N -0.403 120.360 121.223 -0.767 0.000 2.056 1140 L HA -0.232 4.106 4.340 -0.004 0.000 0.207 1140 L C 1.986 178.720 176.870 -0.227 0.000 1.078 1140 L CA 0.933 55.530 54.840 -0.404 0.000 0.749 1140 L CB -0.853 40.999 42.059 -0.344 0.000 0.901 1140 L HN 0.296 nan 8.230 nan 0.000 0.433 1141 D N -0.264 120.001 120.400 -0.226 0.000 2.144 1141 D HA -0.164 4.473 4.640 -0.004 0.000 0.199 1141 D C 2.227 178.496 176.300 -0.051 0.000 0.984 1141 D CA 1.417 55.366 54.000 -0.085 0.000 0.834 1141 D CB -0.202 40.538 40.800 -0.100 0.000 0.955 1141 D HN 0.412 nan 8.370 nan 0.000 0.465 1142 C N 0.287 119.462 119.300 -0.209 0.000 2.432 1142 C HA -0.094 4.364 4.460 -0.004 0.000 0.280 1142 C C 1.599 176.565 174.990 -0.040 0.000 1.353 1142 C CA -0.256 58.667 59.018 -0.157 0.000 1.766 1142 C CB -0.939 26.633 27.740 -0.281 0.000 1.924 1142 C HN 0.423 nan 8.230 nan 0.000 0.509 1143 W N 0.811 121.958 121.300 -0.255 0.000 3.213 1143 W HA 0.279 4.937 4.660 -0.004 0.000 0.430 1143 W C 0.914 177.485 176.519 0.086 0.000 0.975 1143 W CA -0.685 56.358 57.345 -0.502 0.000 2.015 1143 W CB -1.608 27.404 29.460 -0.746 0.000 1.047 1143 W HN 0.426 nan 8.180 nan 0.000 0.797 1144 H N -0.036 119.208 119.070 0.289 0.000 2.764 1144 H HA 0.134 4.688 4.556 -0.004 0.000 0.341 1144 H C 1.451 176.980 175.328 0.334 0.000 1.072 1144 H CA 1.377 57.569 56.048 0.240 0.000 1.444 1144 H CB 1.264 31.103 29.762 0.129 0.000 1.458 1144 H HN 0.234 nan 8.280 nan 0.000 0.572 1145 G N 4.465 113.535 108.800 0.449 0.000 2.421 1145 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.216 1145 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.216 1145 G C 0.434 175.524 174.900 0.317 0.000 1.171 1145 G CA 0.128 45.428 45.100 0.333 0.000 0.775 1145 G HN 0.552 nan 8.290 nan 0.000 0.543 1146 E N 1.169 121.635 120.200 0.443 0.000 2.029 1146 E HA 0.144 4.492 4.350 -0.004 0.000 0.276 1146 E C -1.392 175.209 176.600 0.003 0.000 1.163 1146 E CA -1.843 54.634 56.400 0.128 0.000 0.909 1146 E CB 1.412 31.128 29.700 0.027 0.000 1.046 1146 E HN 0.126 nan 8.360 nan 0.000 0.406 1147 P HA -0.227 nan 4.420 nan 0.000 0.216 1147 P C 1.408 178.693 177.300 -0.025 0.000 1.154 1147 P CA 1.593 64.717 63.100 0.040 0.000 0.865 1147 P CB 0.233 31.957 31.700 0.040 0.000 0.789 1148 S N -1.482 114.183 115.700 -0.058 0.000 2.423 1148 S HA -0.137 4.330 4.470 -0.004 0.000 0.231 1148 S C 1.683 176.199 174.600 -0.139 0.000 1.014 1148 S CA 0.787 58.942 58.200 -0.074 0.000 0.965 1148 S CB -0.970 62.196 63.200 -0.056 0.000 0.785 1148 S HN 0.115 nan 8.310 nan 0.000 0.495 1149 Q N 0.928 120.562 119.800 -0.276 0.000 2.365 1149 Q HA 0.259 4.597 4.340 -0.004 0.000 0.203 1149 Q C 0.140 175.936 176.000 -0.340 0.000 0.929 1149 Q CA 0.197 55.735 55.803 -0.442 0.000 0.948 1149 Q CB -0.064 28.075 28.738 -1.000 0.000 1.043 1149 Q HN 0.635 nan 8.270 nan 0.000 0.505 1150 R N 1.862 122.260 120.500 -0.169 0.000 2.459 1150 R HA 0.263 4.601 4.340 -0.004 0.000 0.281 1150 R C -1.943 174.304 176.300 -0.088 0.000 1.050 1150 R CA -1.514 54.555 56.100 -0.052 0.000 1.055 1150 R CB 0.153 30.469 30.300 0.027 0.000 1.045 1150 R HN 0.016 nan 8.270 nan 0.000 0.495 1151 P HA -0.014 nan 4.420 nan 0.000 0.280 1151 P C -0.343 176.853 177.300 -0.173 0.000 1.278 1151 P CA -0.163 62.865 63.100 -0.120 0.000 0.787 1151 P CB 0.415 32.044 31.700 -0.119 0.000 1.163 1152 T N -4.278 110.180 114.554 -0.161 0.000 2.949 1152 T HA 0.387 4.735 4.350 -0.004 0.000 0.287 1152 T C 0.913 175.471 174.700 -0.236 0.000 1.034 1152 T CA -0.460 61.527 62.100 -0.187 0.000 1.018 1152 T CB 0.289 69.122 68.868 -0.057 0.000 1.135 1152 T HN 0.066 nan 8.240 nan 0.000 0.532 1153 F N 0.582 120.486 119.950 -0.077 0.000 2.365 1153 F HA 0.059 4.584 4.527 -0.003 0.000 0.300 1153 F C 2.879 178.632 175.800 -0.079 0.000 1.090 1153 F CA 0.879 58.795 58.000 -0.140 0.000 1.408 1153 F CB -0.610 38.303 39.000 -0.145 0.000 1.060 1153 F HN 0.541 nan 8.300 nan 0.000 0.534 1154 S N -0.469 115.298 115.700 0.111 0.000 2.387 1154 S HA -0.129 4.338 4.470 -0.004 0.000 0.226 1154 S C 1.851 176.496 174.600 0.074 0.000 1.026 1154 S CA 0.986 59.240 58.200 0.090 0.000 0.972 1154 S CB -0.253 62.990 63.200 0.072 0.000 0.814 1154 S HN 0.444 nan 8.310 nan 0.000 0.477 1155 E N 1.163 121.383 120.200 0.035 0.000 2.106 1155 E HA -0.035 4.313 4.350 -0.004 0.000 0.192 1155 E C 1.893 178.535 176.600 0.071 0.000 0.984 1155 E CA 0.722 57.140 56.400 0.031 0.000 0.806 1155 E CB -0.261 29.426 29.700 -0.021 0.000 0.750 1155 E HN 0.404 nan 8.360 nan 0.000 0.458 1156 L N 0.476 121.725 121.223 0.043 0.000 2.093 1156 L HA -0.144 4.193 4.340 -0.004 0.000 0.208 1156 L C 2.417 179.405 176.870 0.197 0.000 1.085 1156 L CA 0.571 55.467 54.840 0.093 0.000 0.755 1156 L CB -0.248 41.766 42.059 -0.075 0.000 0.904 1156 L HN 0.042 nan 8.230 nan 0.000 0.435 1157 V N -0.155 119.869 119.914 0.183 0.000 2.307 1157 V HA -0.268 3.849 4.120 -0.004 0.000 0.245 1157 V C 2.515 178.816 176.094 0.345 0.000 1.045 1157 V CA 1.935 64.412 62.300 0.294 0.000 1.024 1157 V CB -0.435 31.497 31.823 0.181 0.000 0.651 1157 V HN 0.434 nan 8.190 nan 0.000 0.449 1158 E N 0.312 120.645 120.200 0.221 0.000 2.058 1158 E HA -0.292 4.056 4.350 -0.004 0.000 0.194 1158 E C 2.133 178.838 176.600 0.176 0.000 0.997 1158 E CA 2.134 58.638 56.400 0.173 0.000 0.801 1158 E CB -0.431 29.344 29.700 0.125 0.000 0.746 1158 E HN 0.760 nan 8.360 nan 0.000 0.450 1159 H N -0.456 118.662 119.070 0.081 0.000 2.363 1159 H HA 0.085 4.639 4.556 -0.004 0.000 0.301 1159 H C 1.925 177.285 175.328 0.053 0.000 1.074 1159 H CA 1.829 57.909 56.048 0.052 0.000 1.354 1159 H CB -0.204 29.583 29.762 0.042 0.000 1.397 1159 H HN 0.206 nan 8.280 nan 0.000 0.516 1160 L N -0.826 120.423 121.223 0.043 0.000 2.109 1160 L HA 0.002 4.340 4.340 -0.004 0.000 0.207 1160 L C 2.798 179.529 176.870 -0.232 0.000 1.086 1160 L CA 0.910 55.732 54.840 -0.029 0.000 0.760 1160 L CB -0.720 41.505 42.059 0.278 0.000 0.910 1160 L HN 0.426 nan 8.230 nan 0.000 0.437 1161 G N 0.356 108.981 108.800 -0.293 0.000 2.476 1161 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.218 1161 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.218 1161 G C 1.310 176.000 174.900 -0.351 0.000 1.164 1161 G CA 1.309 46.021 45.100 -0.647 0.000 0.768 1161 G HN 0.467 nan 8.290 nan 0.000 0.560 1162 N N 0.105 118.689 118.700 -0.193 0.000 2.058 1162 N HA -0.026 4.712 4.740 -0.004 0.000 0.191 1162 N C 2.251 177.658 175.510 -0.172 0.000 1.037 1162 N CA 0.796 53.762 53.050 -0.140 0.000 0.848 1162 N CB -0.228 38.219 38.487 -0.066 0.000 1.021 1162 N HN 0.206 nan 8.380 nan 0.000 0.422 1163 L N 0.606 121.688 121.223 -0.236 0.000 2.081 1163 L HA -0.189 4.149 4.340 -0.004 0.000 0.212 1163 L C 2.354 179.138 176.870 -0.143 0.000 1.080 1163 L CA 0.733 55.453 54.840 -0.201 0.000 0.754 1163 L CB -0.353 41.551 42.059 -0.259 0.000 0.893 1163 L HN 0.287 nan 8.230 nan 0.000 0.433 1164 L N -0.696 120.414 121.223 -0.187 0.000 2.056 1164 L HA -0.190 4.148 4.340 -0.004 0.000 0.207 1164 L C 2.566 179.345 176.870 -0.152 0.000 1.078 1164 L CA 1.699 56.436 54.840 -0.172 0.000 0.749 1164 L CB -0.669 41.217 42.059 -0.288 0.000 0.901 1164 L HN 0.189 nan 8.230 nan 0.000 0.433 1165 Q N -0.320 119.377 119.800 -0.171 0.000 2.170 1165 Q HA -0.059 4.279 4.340 -0.004 0.000 0.203 1165 Q C 2.219 178.160 176.000 -0.098 0.000 0.976 1165 Q CA 1.511 57.236 55.803 -0.130 0.000 0.858 1165 Q CB -0.408 28.256 28.738 -0.123 0.000 0.907 1165 Q HN 0.671 nan 8.270 nan 0.000 0.433 1166 A N 0.590 123.357 122.820 -0.088 0.000 1.898 1166 A HA -0.159 4.159 4.320 -0.004 0.000 0.214 1166 A C 1.975 179.522 177.584 -0.061 0.000 1.183 1166 A CA 1.482 53.481 52.037 -0.064 0.000 0.622 1166 A CB -0.595 18.374 19.000 -0.052 0.000 0.824 1166 A HN 0.416 nan 8.150 nan 0.000 0.444 1167 N N 0.429 119.097 118.700 -0.054 0.000 2.104 1167 N HA -0.116 4.622 4.740 -0.004 0.000 0.190 1167 N C 1.738 177.212 175.510 -0.059 0.000 1.024 1167 N CA 1.920 54.952 53.050 -0.031 0.000 0.853 1167 N CB -0.323 38.166 38.487 0.003 0.000 1.008 1167 N HN 0.360 nan 8.380 nan 0.000 0.424 1168 A N 0.361 123.136 122.820 -0.076 0.000 1.883 1168 A HA -0.249 4.069 4.320 -0.004 0.000 0.217 1168 A C 2.169 179.677 177.584 -0.127 0.000 1.186 1168 A CA 1.823 53.803 52.037 -0.094 0.000 0.624 1168 A CB -1.015 17.923 19.000 -0.103 0.000 0.822 1168 A HN 0.586 nan 8.150 nan 0.000 0.444 1169 Q N -0.612 119.116 119.800 -0.121 0.000 2.050 1169 Q HA -0.275 4.063 4.340 -0.004 0.000 0.202 1169 Q C 2.266 178.173 176.000 -0.156 0.000 0.980 1169 Q CA 1.968 57.687 55.803 -0.139 0.000 0.840 1169 Q CB -0.221 28.478 28.738 -0.066 0.000 0.898 1169 Q HN 0.815 nan 8.270 nan 0.000 0.424 1170 Q N 0.230 119.940 119.800 -0.151 0.000 2.061 1170 Q HA -0.195 4.143 4.340 -0.004 0.000 0.204 1170 Q C 1.815 177.425 176.000 -0.649 0.000 0.984 1170 Q CA 1.554 57.153 55.803 -0.339 0.000 0.846 1170 Q CB -0.106 28.455 28.738 -0.296 0.000 0.902 1170 Q HN 0.419 nan 8.270 nan 0.000 0.421 1171 D N 0.213 120.400 120.400 -0.354 0.000 2.182 1171 D HA -0.137 4.501 4.640 -0.004 0.000 0.201 1171 D C 1.806 178.034 176.300 -0.119 0.000 0.986 1171 D CA 0.992 54.887 54.000 -0.174 0.000 0.847 1171 D CB -0.091 40.699 40.800 -0.016 0.000 0.942 1171 D HN 0.147 nan 8.370 nan 0.000 0.467 1172 R N -0.722 119.655 120.500 -0.205 0.000 2.075 1172 R HA -0.085 4.253 4.340 -0.004 0.000 0.232 1172 R C 2.123 178.274 176.300 -0.248 0.000 1.126 1172 R CA 1.066 57.029 56.100 -0.229 0.000 0.963 1172 R CB -0.135 29.956 30.300 -0.348 0.000 0.858 1172 R HN 0.381 nan 8.270 nan 0.000 0.435 1173 H N -1.360 117.576 119.070 -0.222 0.000 2.389 1173 H HA -0.058 4.496 4.556 -0.004 0.000 0.299 1173 H C 1.957 177.183 175.328 -0.171 0.000 1.081 1173 H CA 1.343 57.225 56.048 -0.276 0.000 1.345 1173 H CB 0.102 29.744 29.762 -0.199 0.000 1.393 1173 H HN 0.247 nan 8.280 nan 0.000 0.520 1174 H N -0.641 118.474 119.070 0.075 0.000 2.353 1174 H HA -0.145 4.409 4.556 -0.004 0.000 0.300 1174 H C 2.220 177.713 175.328 0.275 0.000 1.090 1174 H CA 1.516 57.653 56.048 0.148 0.000 1.327 1174 H CB -0.434 29.176 29.762 -0.253 0.000 1.383 1174 H HN 0.503 nan 8.280 nan 0.000 0.508 1175 H N -0.109 119.094 119.070 0.221 0.000 2.423 1175 H HA -0.118 4.436 4.556 -0.004 0.000 0.297 1175 H C 2.184 177.575 175.328 0.106 0.000 1.075 1175 H CA 1.500 57.658 56.048 0.183 0.000 1.342 1175 H CB 0.141 29.972 29.762 0.115 0.000 1.395 1175 H HN 0.382 nan 8.280 nan 0.000 0.530 1176 H N -0.195 118.894 119.070 0.031 0.000 2.333 1176 H HA -0.080 4.474 4.556 -0.004 0.000 0.302 1176 H C 2.211 177.462 175.328 -0.128 0.000 1.075 1176 H CA 1.883 57.877 56.048 -0.090 0.000 1.348 1176 H CB 0.031 29.649 29.762 -0.239 0.000 1.393 1176 H HN 0.366 nan 8.280 nan 0.000 0.509 1177 H N -0.819 118.208 119.070 -0.071 0.000 2.357 1177 H HA 0.002 4.556 4.556 -0.004 0.000 0.301 1177 H C 0.520 175.564 175.328 -0.473 0.000 1.082 1177 H CA 1.328 57.171 56.048 -0.342 0.000 1.342 1177 H CB -0.434 29.038 29.762 -0.484 0.000 1.389 1177 H HN 0.535 nan 8.280 nan 0.000 0.511 1178 H N 0.000 119.139 119.070 0.115 0.000 2.539 1178 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 1178 H CA 0.000 56.075 56.048 0.044 0.000 1.023 1178 H CB 0.000 29.811 29.762 0.082 0.000 1.292 1178 H HN 0.000 nan 8.280 nan 0.000 0.496