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 1ho5_1_A DATA FIRST_RESID 26 DATA SEQUENCE YEQDKTYKIT VLHTNDHHGH FWRNEYGEYG LAAQKTLVDG IRKEVAAEGG DATA SEQUENCE SVLLLSGGDI NTGVPESDLQ DAEPDFRGMN LVGYDAMAIG NHEFDNPLTV DATA SEQUENCE LRQQEKWAKF PLLSANIYQK STGERLFKPW ALFKRQDLKI AVIGLTTDDT DATA SEQUENCE AKIGNPEYFT DIEFRKPADE AKLVIQELQQ TEKPDIIIAA THMGHYDNGE DATA SEQUENCE HGSNAPGDVE MARALPAGSL AMIVGGHSQD PVcMAAENKK QVDYVPGTPc DATA SEQUENCE KPDQQNGIWI VQAHEWGKYV GRADFEFRNG EMKMVNYQLI PVNLKKKVTW DATA SEQUENCE EDGKSERVLY TPEIAENQQM ISLLSPFQNK GKAQLEVKIG ETNGRLEGDR DATA SEQUENCE DKVRFVQTNM GRLILAAQMD RTGADFAVMS GGGIRDSIEA GDISYKNVLK DATA SEQUENCE VQPFGNVVVY ADMTGKEVID YLTAVAQMKP DSGAYPQFAN VSFVAKDGKL DATA SEQUENCE NDLKIKGEPV DPAKTYRMAT LNFNATGGDG YPRLDNKPGY VNTGFIDAEV DATA SEQUENCE LKAYIQKSSP LDVSVYEPKG EVSWQ 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 176.019 175.900 0.198 0.000 1.272 26 Y CA 0.000 58.170 58.100 0.117 0.000 1.940 26 Y CB 0.000 38.573 38.460 0.189 0.000 1.050 27 E N 1.468 122.055 120.200 0.645 0.000 2.200 27 E HA 0.298 4.648 4.350 0.000 0.000 0.283 27 E C -0.777 176.113 176.600 0.484 0.000 1.015 27 E CA -0.832 55.820 56.400 0.420 0.000 0.819 27 E CB 1.077 30.960 29.700 0.306 0.000 1.081 27 E HN 0.581 nan 8.360 nan 0.000 0.397 28 Q N 3.565 123.559 119.800 0.323 0.000 2.300 28 Q HA -0.030 4.310 4.340 0.000 0.000 0.280 28 Q C -0.627 175.479 176.000 0.176 0.000 1.033 28 Q CA 0.966 56.940 55.803 0.286 0.000 0.903 28 Q CB 0.452 29.291 28.738 0.167 0.000 1.195 28 Q HN 0.662 nan 8.270 nan 0.000 0.386 29 D N 1.046 121.531 120.400 0.142 0.000 3.028 29 D HA -0.204 4.436 4.640 0.000 0.000 0.207 29 D C -0.785 175.523 176.300 0.012 0.000 1.100 29 D CA 1.261 55.295 54.000 0.057 0.000 0.995 29 D CB -0.705 40.120 40.800 0.041 0.000 1.108 29 D HN 0.635 nan 8.370 nan 0.000 0.421 30 K N 0.652 121.062 120.400 0.017 0.000 2.205 30 K HA 0.351 4.671 4.320 0.000 0.000 0.279 30 K C -0.492 175.952 176.600 -0.259 0.000 1.027 30 K CA -0.025 56.172 56.287 -0.151 0.000 0.932 30 K CB 0.831 33.194 32.500 -0.229 0.000 1.032 30 K HN -0.180 nan 8.250 nan 0.000 0.466 31 T N 4.014 118.404 114.554 -0.275 0.000 2.767 31 T HA 0.273 4.623 4.350 0.000 0.000 0.288 31 T C -1.067 173.449 174.700 -0.307 0.000 0.963 31 T CA -0.189 61.806 62.100 -0.174 0.000 1.019 31 T CB 0.112 68.937 68.868 -0.072 0.000 0.923 31 T HN 0.315 nan 8.240 nan 0.000 0.468 32 Y N 1.746 122.119 120.300 0.122 0.000 2.409 32 Y HA 0.482 5.032 4.550 0.000 0.000 0.339 32 Y C 0.662 176.619 175.900 0.095 0.000 1.033 32 Y CA -1.073 57.083 58.100 0.093 0.000 1.094 32 Y CB 1.384 39.884 38.460 0.066 0.000 1.210 32 Y HN 0.360 nan 8.280 nan 0.000 0.456 33 K N 4.279 124.796 120.400 0.195 0.000 2.235 33 K HA 0.631 4.951 4.320 0.000 0.000 0.266 33 K C -1.228 175.453 176.600 0.134 0.000 0.980 33 K CA -0.326 56.048 56.287 0.144 0.000 0.849 33 K CB 1.360 33.907 32.500 0.079 0.000 1.098 33 K HN 0.558 nan 8.250 nan 0.000 0.445 34 I N 2.282 122.947 120.570 0.158 0.000 2.447 34 I HA 0.221 4.391 4.170 0.000 0.000 0.287 34 I C -0.531 175.686 176.117 0.165 0.000 1.023 34 I CA -0.746 60.633 61.300 0.132 0.000 1.083 34 I CB 2.235 40.298 38.000 0.105 0.000 1.245 34 I HN 0.465 nan 8.210 nan 0.000 0.434 35 T N 5.557 120.163 114.554 0.086 0.000 2.770 35 T HA 0.424 4.774 4.350 0.000 0.000 0.283 35 T C -0.171 174.564 174.700 0.057 0.000 0.988 35 T CA -0.423 61.716 62.100 0.065 0.000 0.957 35 T CB 1.793 70.660 68.868 -0.001 0.000 0.930 35 T HN 0.186 nan 8.240 nan 0.000 0.443 36 V N 5.753 125.738 119.914 0.119 0.000 2.347 36 V HA 0.445 4.565 4.120 0.000 0.000 0.280 36 V C -0.072 176.087 176.094 0.108 0.000 1.021 36 V CA -0.727 61.638 62.300 0.109 0.000 0.847 36 V CB 0.936 32.883 31.823 0.206 0.000 0.990 36 V HN 0.720 nan 8.190 nan 0.000 0.444 37 L N 5.788 127.032 121.223 0.034 0.000 2.331 37 L HA 0.790 5.130 4.340 0.000 0.000 0.275 37 L C -0.386 176.527 176.870 0.071 0.000 1.022 37 L CA -0.629 54.208 54.840 -0.005 0.000 0.812 37 L CB 1.781 43.763 42.059 -0.129 0.000 1.257 37 L HN 0.962 nan 8.230 nan 0.000 0.435 38 H N -0.719 118.341 119.070 -0.017 0.000 3.064 38 H HA 0.770 5.326 4.556 0.000 0.000 0.352 38 H C -1.126 174.261 175.328 0.098 0.000 1.260 38 H CA -0.799 55.278 56.048 0.049 0.000 1.160 38 H CB 1.844 31.658 29.762 0.087 0.000 1.879 38 H HN 0.561 nan 8.280 nan 0.000 0.544 39 T N 0.480 115.131 114.554 0.162 0.000 2.816 39 T HA 0.625 4.975 4.350 0.000 0.000 0.299 39 T C -1.256 173.576 174.700 0.220 0.000 1.230 39 T CA -0.873 61.319 62.100 0.153 0.000 1.007 39 T CB 2.181 71.170 68.868 0.202 0.000 1.289 39 T HN 1.206 nan 8.240 nan 0.000 0.508 40 N N -0.825 117.989 118.700 0.191 0.000 3.127 40 N HA 0.267 5.007 4.740 0.000 0.000 0.239 40 N C -1.801 173.819 175.510 0.184 0.000 1.407 40 N CA -0.720 52.449 53.050 0.198 0.000 0.891 40 N CB 0.655 39.284 38.487 0.236 0.000 1.447 40 N HN 0.839 nan 8.380 nan 0.000 0.507 41 D N -0.390 120.120 120.400 0.183 0.000 2.697 41 D HA -0.206 4.434 4.640 0.000 0.000 0.235 41 D C 0.697 177.093 176.300 0.160 0.000 1.167 41 D CA 1.164 55.246 54.000 0.137 0.000 0.656 41 D CB -1.276 39.731 40.800 0.345 0.000 1.025 41 D HN 0.693 nan 8.370 nan 0.000 0.419 42 H N 0.785 119.826 119.070 -0.048 0.000 2.353 42 H HA -0.113 4.443 4.556 0.000 0.000 0.300 42 H C 0.745 176.202 175.328 0.215 0.000 1.090 42 H CA 2.189 58.257 56.048 0.033 0.000 1.327 42 H CB 0.190 29.897 29.762 -0.091 0.000 1.383 42 H HN 0.463 nan 8.280 nan 0.000 0.508 43 H N -0.833 118.324 119.070 0.145 0.000 2.592 43 H HA -0.147 4.409 4.556 0.000 0.000 0.323 43 H C 1.428 176.631 175.328 -0.209 0.000 1.117 43 H CA 1.122 57.188 56.048 0.030 0.000 1.120 43 H CB -1.743 28.085 29.762 0.110 0.000 1.561 43 H HN 0.835 nan 8.280 nan 0.000 0.409 44 G N 0.307 109.044 108.800 -0.105 0.000 2.187 44 G HA2 -0.359 3.601 3.960 0.000 0.000 0.261 44 G HA3 -0.359 3.601 3.960 0.000 0.000 0.261 44 G C 0.214 174.842 174.900 -0.453 0.000 1.000 44 G CA 0.798 45.805 45.100 -0.155 0.000 0.718 44 G HN 0.759 nan 8.290 nan 0.000 0.519 45 H N 0.046 118.662 119.070 -0.757 0.000 2.794 45 H HA 0.373 4.930 4.556 0.000 0.000 0.256 45 H C 1.634 176.826 175.328 -0.228 0.000 1.637 45 H CA -0.014 55.690 56.048 -0.573 0.000 1.222 45 H CB -0.803 28.611 29.762 -0.581 0.000 1.545 45 H HN 0.556 nan 8.280 nan 0.000 0.518 46 F N -2.287 117.753 119.950 0.150 0.000 2.293 46 F HA -0.012 4.515 4.527 0.000 0.000 0.300 46 F C 0.791 176.770 175.800 0.298 0.000 1.086 46 F CA -0.229 57.950 58.000 0.297 0.000 1.375 46 F CB 0.019 39.141 39.000 0.204 0.000 1.045 46 F HN 0.241 nan 8.300 nan 0.000 0.516 47 W N 4.836 125.833 121.300 -0.506 0.000 2.516 47 W HA 0.351 5.011 4.660 0.000 0.000 0.343 47 W C 0.212 176.669 176.519 -0.103 0.000 1.094 47 W CA -1.461 55.727 57.345 -0.261 0.000 1.250 47 W CB 1.210 30.387 29.460 -0.473 0.000 1.308 47 W HN -0.054 nan 8.180 nan 0.000 0.588 48 R N 2.827 123.118 120.500 -0.347 0.000 2.784 48 R HA 0.033 4.373 4.340 0.000 0.000 0.266 48 R C 0.302 176.518 176.300 -0.140 0.000 1.044 48 R CA -0.158 55.786 56.100 -0.260 0.000 1.151 48 R CB 0.129 30.206 30.300 -0.370 0.000 1.037 48 R HN 0.455 nan 8.270 nan 0.000 0.478 49 N N 0.092 118.590 118.700 -0.338 0.000 2.418 49 N HA -0.090 4.650 4.740 0.000 0.000 0.283 49 N C 0.551 175.933 175.510 -0.214 0.000 1.267 49 N CA -0.101 52.810 53.050 -0.231 0.000 0.975 49 N CB 0.255 38.559 38.487 -0.304 0.000 1.167 49 N HN 0.851 nan 8.380 nan 0.000 0.581 50 E N -1.252 118.769 120.200 -0.299 0.000 2.267 50 E HA -0.242 4.109 4.350 0.000 0.000 0.197 50 E C 0.003 176.389 176.600 -0.358 0.000 0.998 50 E CA 1.291 57.471 56.400 -0.367 0.000 0.830 50 E CB -0.546 28.831 29.700 -0.539 0.000 0.751 50 E HN 0.648 nan 8.360 nan 0.000 0.491 51 Y N 0.237 120.484 120.300 -0.088 0.000 2.532 51 Y HA 0.392 4.942 4.550 0.000 0.000 0.283 51 Y C 1.519 177.344 175.900 -0.125 0.000 1.181 51 Y CA -0.287 57.759 58.100 -0.089 0.000 1.256 51 Y CB 0.613 39.025 38.460 -0.080 0.000 1.112 51 Y HN 0.215 nan 8.280 nan 0.000 0.521 52 G N 0.068 108.833 108.800 -0.057 0.000 2.148 52 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 52 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 52 G C 0.095 174.888 174.900 -0.178 0.000 0.981 52 G CA 0.057 45.094 45.100 -0.105 0.000 0.670 52 G HN 0.435 nan 8.290 nan 0.000 0.528 53 E N -0.114 119.906 120.200 -0.300 0.000 2.313 53 E HA 0.504 4.854 4.350 0.000 0.000 0.272 53 E C 1.159 177.324 176.600 -0.725 0.000 1.038 53 E CA -0.419 55.705 56.400 -0.461 0.000 0.863 53 E CB 0.582 29.962 29.700 -0.533 0.000 1.060 53 E HN 0.851 nan 8.360 nan 0.000 0.402 54 Y N 0.590 120.871 120.300 -0.032 0.000 2.551 54 Y HA -0.357 4.193 4.550 0.000 0.000 0.401 54 Y C 0.603 176.474 175.900 -0.047 0.000 1.055 54 Y CA 0.523 58.602 58.100 -0.035 0.000 2.199 54 Y CB -1.907 36.543 38.460 -0.017 0.000 1.075 54 Y HN 0.983 nan 8.280 nan 0.000 0.690 55 G N -1.668 107.343 108.800 0.351 0.000 2.663 55 G HA2 0.177 4.137 3.960 0.000 0.000 0.686 55 G HA3 0.177 4.137 3.960 0.000 0.000 0.686 55 G C -0.538 174.448 174.900 0.144 0.000 1.246 55 G CA -0.452 44.743 45.100 0.159 0.000 0.795 55 G HN 1.146 nan 8.290 nan 0.000 0.627 56 L N 1.414 122.736 121.223 0.164 0.000 2.240 56 L HA 0.275 4.615 4.340 0.000 0.000 0.211 56 L C 3.248 180.159 176.870 0.068 0.000 1.106 56 L CA 2.854 57.782 54.840 0.146 0.000 0.793 56 L CB -1.315 40.857 42.059 0.189 0.000 0.927 56 L HN 1.153 nan 8.230 nan 0.000 0.446 57 A N -0.479 122.346 122.820 0.007 0.000 1.902 57 A HA -0.129 4.191 4.320 0.000 0.000 0.217 57 A C 2.465 180.027 177.584 -0.036 0.000 1.181 57 A CA 1.730 53.745 52.037 -0.037 0.000 0.623 57 A CB -0.693 18.226 19.000 -0.135 0.000 0.818 57 A HN 0.360 nan 8.150 nan 0.000 0.443 58 A N -1.118 121.675 122.820 -0.045 0.000 1.968 58 A HA -0.148 4.172 4.320 0.000 0.000 0.217 58 A C 2.163 179.746 177.584 -0.000 0.000 1.169 58 A CA 1.607 53.626 52.037 -0.029 0.000 0.638 58 A CB -0.495 18.485 19.000 -0.033 0.000 0.812 58 A HN 0.646 nan 8.150 nan 0.000 0.446 59 Q N -0.328 119.489 119.800 0.027 0.000 2.084 59 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 59 Q C 2.071 178.077 176.000 0.011 0.000 0.978 59 Q CA 1.932 57.756 55.803 0.034 0.000 0.844 59 Q CB -0.099 28.687 28.738 0.080 0.000 0.898 59 Q HN 0.495 nan 8.270 nan 0.000 0.426 60 K N -0.036 120.375 120.400 0.019 0.000 2.044 60 K HA -0.139 4.182 4.320 0.000 0.000 0.210 60 K C 1.839 178.434 176.600 -0.008 0.000 1.049 60 K CA 2.424 58.716 56.287 0.009 0.000 0.927 60 K CB -0.762 31.750 32.500 0.021 0.000 0.713 60 K HN 0.182 nan 8.250 nan 0.000 0.443 61 T N 1.499 116.046 114.554 -0.010 0.000 2.708 61 T HA -0.140 4.210 4.350 0.000 0.000 0.266 61 T C 1.645 176.332 174.700 -0.022 0.000 1.037 61 T CA 1.389 63.480 62.100 -0.016 0.000 1.146 61 T CB -0.398 68.459 68.868 -0.018 0.000 0.865 61 T HN 0.238 nan 8.240 nan 0.000 0.435 62 L N 1.462 122.671 121.223 -0.023 0.000 2.012 62 L HA -0.061 4.279 4.340 0.000 0.000 0.210 62 L C 2.411 179.255 176.870 -0.045 0.000 1.073 62 L CA 1.653 56.475 54.840 -0.031 0.000 0.748 62 L CB -0.799 41.244 42.059 -0.027 0.000 0.891 62 L HN 0.093 nan 8.230 nan 0.000 0.431 63 V N -0.175 119.707 119.914 -0.054 0.000 2.358 63 V HA -0.239 3.881 4.120 0.000 0.000 0.246 63 V C 2.309 178.366 176.094 -0.062 0.000 1.047 63 V CA 1.783 64.036 62.300 -0.078 0.000 1.035 63 V CB -0.877 30.880 31.823 -0.111 0.000 0.658 63 V HN 0.440 nan 8.190 nan 0.000 0.452 64 D N 0.928 121.303 120.400 -0.043 0.000 2.123 64 D HA -0.139 4.501 4.640 0.000 0.000 0.196 64 D C 2.225 178.507 176.300 -0.030 0.000 0.992 64 D CA 1.766 55.748 54.000 -0.030 0.000 0.833 64 D CB -0.580 40.210 40.800 -0.017 0.000 0.954 64 D HN 0.474 nan 8.370 nan 0.000 0.455 65 G N 0.556 109.337 108.800 -0.030 0.000 2.422 65 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 65 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 65 G C 1.815 176.695 174.900 -0.034 0.000 1.146 65 G CA 0.298 45.381 45.100 -0.028 0.000 0.769 65 G HN 0.277 nan 8.290 nan 0.000 0.547 66 I N -0.038 120.505 120.570 -0.045 0.000 2.353 66 I HA -0.075 4.095 4.170 0.000 0.000 0.248 66 I C 2.972 179.062 176.117 -0.045 0.000 1.119 66 I CA 0.591 61.860 61.300 -0.051 0.000 1.417 66 I CB -0.160 37.799 38.000 -0.069 0.000 1.078 66 I HN 0.054 nan 8.210 nan 0.000 0.421 67 R N 0.908 121.381 120.500 -0.046 0.000 2.103 67 R HA -0.244 4.096 4.340 0.000 0.000 0.242 67 R C 2.320 178.605 176.300 -0.024 0.000 1.142 67 R CA 1.669 57.747 56.100 -0.037 0.000 0.960 67 R CB -0.386 29.892 30.300 -0.036 0.000 0.858 67 R HN 0.350 nan 8.270 nan 0.000 0.439 68 K N 1.448 121.835 120.400 -0.021 0.000 2.025 68 K HA -0.178 4.142 4.320 0.000 0.000 0.207 68 K C 1.667 178.258 176.600 -0.015 0.000 1.049 68 K CA 1.720 57.998 56.287 -0.015 0.000 0.933 68 K CB 0.077 32.569 32.500 -0.013 0.000 0.714 68 K HN 0.218 nan 8.250 nan 0.000 0.438 69 E N 0.428 120.616 120.200 -0.020 0.000 2.077 69 E HA -0.160 4.190 4.350 0.000 0.000 0.193 69 E C 2.081 178.671 176.600 -0.017 0.000 0.989 69 E CA 1.410 57.798 56.400 -0.020 0.000 0.800 69 E CB -0.070 29.614 29.700 -0.027 0.000 0.746 69 E HN 0.088 nan 8.360 nan 0.000 0.452 70 V N 1.488 121.390 119.914 -0.020 0.000 2.343 70 V HA -0.257 3.864 4.120 0.000 0.000 0.247 70 V C 2.337 178.429 176.094 -0.004 0.000 1.051 70 V CA 1.839 64.131 62.300 -0.013 0.000 1.036 70 V CB -0.654 31.158 31.823 -0.018 0.000 0.654 70 V HN 0.345 nan 8.190 nan 0.000 0.451 71 A N -0.056 122.761 122.820 -0.005 0.000 1.930 71 A HA -0.056 4.264 4.320 0.000 0.000 0.217 71 A C 2.379 179.965 177.584 0.003 0.000 1.175 71 A CA 1.793 53.831 52.037 0.002 0.000 0.627 71 A CB -0.683 18.318 19.000 0.002 0.000 0.815 71 A HN 0.567 nan 8.150 nan 0.000 0.443 72 A N -0.554 122.265 122.820 -0.001 0.000 2.070 72 A HA -0.113 4.207 4.320 0.000 0.000 0.220 72 A C 1.780 179.364 177.584 -0.001 0.000 1.159 72 A CA 1.556 53.592 52.037 -0.001 0.000 0.656 72 A CB -0.342 18.655 19.000 -0.005 0.000 0.800 72 A HN 0.621 nan 8.150 nan 0.000 0.453 73 E N -1.916 118.284 120.200 -0.001 0.000 2.479 73 E HA 0.275 4.626 4.350 0.000 0.000 0.193 73 E C 1.045 177.648 176.600 0.005 0.000 1.049 73 E CA 0.289 56.688 56.400 -0.000 0.000 0.870 73 E CB 0.053 29.751 29.700 -0.003 0.000 0.944 73 E HN 0.700 nan 8.360 nan 0.000 0.492 74 G N 0.719 109.525 108.800 0.010 0.000 2.141 74 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 74 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 74 G C 0.406 175.326 174.900 0.034 0.000 0.982 74 G CA -0.124 44.988 45.100 0.019 0.000 0.662 74 G HN 0.464 nan 8.290 nan 0.000 0.527 75 G N -0.540 108.279 108.800 0.031 0.000 2.531 75 G HA2 0.833 4.793 3.960 0.000 0.000 0.313 75 G HA3 0.833 4.793 3.960 0.000 0.000 0.313 75 G C 0.172 175.093 174.900 0.034 0.000 1.238 75 G CA 0.577 45.704 45.100 0.045 0.000 0.994 75 G HN 1.613 nan 8.290 nan 0.000 0.493 76 S N -1.814 113.906 115.700 0.033 0.000 2.566 76 S HA 0.704 5.174 4.470 0.000 0.000 0.298 76 S C -0.937 173.656 174.600 -0.010 0.000 1.083 76 S CA -0.701 57.505 58.200 0.010 0.000 0.978 76 S CB 1.995 65.202 63.200 0.011 0.000 1.073 76 S HN 0.568 nan 8.310 nan 0.000 0.491 77 V N 2.319 122.211 119.914 -0.036 0.000 2.483 77 V HA 0.591 4.711 4.120 0.000 0.000 0.295 77 V C -0.917 175.108 176.094 -0.116 0.000 1.035 77 V CA -0.686 61.576 62.300 -0.063 0.000 0.896 77 V CB 1.295 33.075 31.823 -0.071 0.000 0.986 77 V HN 0.840 nan 8.190 nan 0.000 0.447 78 L N 5.569 126.711 121.223 -0.135 0.000 2.349 78 L HA 0.636 4.976 4.340 0.000 0.000 0.278 78 L C -0.866 175.891 176.870 -0.188 0.000 0.996 78 L CA -0.363 54.339 54.840 -0.230 0.000 0.825 78 L CB 1.522 43.424 42.059 -0.261 0.000 1.243 78 L HN 0.636 nan 8.230 nan 0.000 0.412 79 L N 6.304 127.383 121.223 -0.239 0.000 2.298 79 L HA 0.675 5.015 4.340 0.000 0.000 0.284 79 L C -1.519 175.223 176.870 -0.214 0.000 1.013 79 L CA -0.022 54.644 54.840 -0.290 0.000 0.824 79 L CB 0.952 42.704 42.059 -0.511 0.000 1.221 79 L HN 0.510 nan 8.230 nan 0.000 0.418 80 L N 3.605 124.797 121.223 -0.051 0.000 2.354 80 L HA 0.638 4.978 4.340 0.000 0.000 0.269 80 L C -0.102 176.926 176.870 0.264 0.000 1.005 80 L CA -0.673 54.236 54.840 0.115 0.000 0.819 80 L CB 2.049 44.171 42.059 0.104 0.000 1.311 80 L HN 0.601 nan 8.230 nan 0.000 0.423 81 S N 0.097 115.959 115.700 0.271 0.000 2.472 81 S HA 0.537 5.007 4.470 0.000 0.000 0.303 81 S C 0.733 175.446 174.600 0.189 0.000 1.099 81 S CA -0.262 58.066 58.200 0.212 0.000 1.077 81 S CB 1.609 64.807 63.200 -0.003 0.000 1.031 81 S HN 0.808 nan 8.310 nan 0.000 0.487 82 G N 2.156 111.082 108.800 0.211 0.000 3.088 82 G HA2 0.486 4.447 3.960 0.000 0.000 0.212 82 G HA3 0.486 4.447 3.960 0.000 0.000 0.212 82 G C 0.881 175.976 174.900 0.325 0.000 1.173 82 G CA 0.222 45.470 45.100 0.246 0.000 0.779 82 G HN 1.494 nan 8.290 nan 0.000 0.540 83 G N 0.077 108.994 108.800 0.196 0.000 2.660 83 G HA2 0.044 4.005 3.960 0.000 0.000 0.215 83 G HA3 0.044 4.005 3.960 0.000 0.000 0.215 83 G C -0.158 174.739 174.900 -0.006 0.000 1.345 83 G CA 0.037 45.189 45.100 0.088 0.000 0.877 83 G HN 0.746 nan 8.290 nan 0.000 0.549 84 D N -1.318 118.975 120.400 -0.179 0.000 2.737 84 D HA -0.129 4.511 4.640 0.000 0.000 0.243 84 D C 1.524 177.622 176.300 -0.338 0.000 1.109 84 D CA 1.002 54.871 54.000 -0.219 0.000 0.702 84 D CB -0.802 39.948 40.800 -0.083 0.000 1.068 84 D HN 0.612 nan 8.370 nan 0.000 0.432 85 I N -0.607 119.883 120.570 -0.134 0.000 2.333 85 I HA -0.060 4.110 4.170 0.000 0.000 0.246 85 I C 1.407 177.512 176.117 -0.019 0.000 1.106 85 I CA 0.792 62.020 61.300 -0.121 0.000 1.411 85 I CB -0.598 37.185 38.000 -0.363 0.000 1.082 85 I HN 0.221 nan 8.210 nan 0.000 0.420 86 N N 2.165 120.911 118.700 0.077 0.000 2.479 86 N HA 0.039 4.779 4.740 0.000 0.000 0.257 86 N C -0.236 175.400 175.510 0.209 0.000 1.232 86 N CA 0.743 53.895 53.050 0.170 0.000 0.920 86 N CB 0.489 39.115 38.487 0.231 0.000 1.105 86 N HN 0.193 nan 8.380 nan 0.000 0.444 87 T N -0.099 114.535 114.554 0.132 0.000 0.548 87 T HA -0.007 4.343 4.350 0.000 0.000 0.773 87 T C 0.851 175.514 174.700 -0.061 0.000 0.992 87 T CA 0.762 62.877 62.100 0.025 0.000 4.072 87 T CB -1.088 67.800 68.868 0.033 0.000 2.300 87 T HN 0.976 nan 8.240 nan 0.000 0.397 88 G N 0.575 109.246 108.800 -0.215 0.000 2.935 88 G HA2 0.272 4.232 3.960 0.000 0.000 0.213 88 G HA3 0.272 4.232 3.960 0.000 0.000 0.213 88 G C -0.302 174.308 174.900 -0.482 0.000 0.984 88 G CA 0.062 44.964 45.100 -0.329 0.000 0.790 88 G HN 1.523 nan 8.290 nan 0.000 0.538 89 V N 1.115 120.771 119.914 -0.431 0.000 2.612 89 V HA 0.381 4.501 4.120 0.000 0.000 0.301 89 V C -1.428 174.515 176.094 -0.252 0.000 1.059 89 V CA -1.023 61.012 62.300 -0.442 0.000 0.886 89 V CB 2.321 33.772 31.823 -0.620 0.000 1.007 89 V HN -0.002 nan 8.190 nan 0.000 0.426 90 P HA -0.203 nan 4.420 nan 0.000 0.217 90 P C 1.284 178.536 177.300 -0.080 0.000 1.162 90 P CA 1.576 64.578 63.100 -0.164 0.000 0.901 90 P CB 0.387 31.968 31.700 -0.199 0.000 0.793 91 E N -0.993 119.176 120.200 -0.052 0.000 2.209 91 E HA -0.152 4.198 4.350 0.000 0.000 0.196 91 E C 2.143 178.846 176.600 0.171 0.000 0.993 91 E CA 1.461 57.902 56.400 0.069 0.000 0.819 91 E CB -0.818 28.955 29.700 0.122 0.000 0.745 91 E HN 0.192 nan 8.360 nan 0.000 0.477 92 S N 0.037 115.856 115.700 0.198 0.000 2.371 92 S HA -0.121 4.349 4.470 0.000 0.000 0.221 92 S C 1.353 175.991 174.600 0.064 0.000 1.036 92 S CA 0.942 59.266 58.200 0.206 0.000 0.965 92 S CB -0.169 63.165 63.200 0.224 0.000 0.845 92 S HN 0.119 nan 8.310 nan 0.000 0.475 93 D N 1.987 122.396 120.400 0.015 0.000 2.104 93 D HA -0.090 4.551 4.640 0.000 0.000 0.194 93 D C 1.879 178.199 176.300 0.034 0.000 0.994 93 D CA 1.106 55.112 54.000 0.010 0.000 0.830 93 D CB -0.643 40.127 40.800 -0.051 0.000 0.959 93 D HN 0.398 nan 8.370 nan 0.000 0.452 94 L N -0.059 121.176 121.223 0.020 0.000 2.450 94 L HA -0.141 4.199 4.340 0.000 0.000 0.224 94 L C 1.340 178.248 176.870 0.064 0.000 1.149 94 L CA 1.048 55.911 54.840 0.038 0.000 0.816 94 L CB -0.286 41.789 42.059 0.026 0.000 0.932 94 L HN 0.034 nan 8.230 nan 0.000 0.449 95 Q N -1.292 118.545 119.800 0.062 0.000 2.135 95 Q HA 0.089 4.429 4.340 0.000 0.000 0.231 95 Q C -0.660 175.395 176.000 0.092 0.000 0.817 95 Q CA -0.292 55.552 55.803 0.069 0.000 1.073 95 Q CB 0.890 29.651 28.738 0.038 0.000 1.176 95 Q HN 0.147 nan 8.270 nan 0.000 0.478 96 D N 0.747 121.222 120.400 0.125 0.000 2.772 96 D HA -0.238 4.402 4.640 0.000 0.000 0.233 96 D C 0.327 176.773 176.300 0.243 0.000 1.143 96 D CA 1.130 55.250 54.000 0.200 0.000 0.700 96 D CB -1.327 39.641 40.800 0.280 0.000 1.076 96 D HN 0.574 nan 8.370 nan 0.000 0.430 97 A N -0.675 122.211 122.820 0.111 0.000 2.798 97 A HA -0.392 3.928 4.320 0.000 0.000 0.282 97 A C 1.582 179.125 177.584 -0.068 0.000 1.464 97 A CA 2.307 54.384 52.037 0.066 0.000 0.844 97 A CB -1.823 17.307 19.000 0.216 0.000 1.006 97 A HN 0.606 nan 8.150 nan 0.000 0.577 98 E N 0.023 119.980 120.200 -0.405 0.000 2.051 98 E HA -0.173 4.177 4.350 0.000 0.000 0.192 98 E C -0.314 175.651 176.600 -1.060 0.000 0.991 98 E CA 1.277 57.038 56.400 -1.064 0.000 0.799 98 E CB -0.399 28.453 29.700 -1.414 0.000 0.748 98 E HN 0.647 nan 8.360 nan 0.000 0.449 99 P HA -0.181 nan 4.420 nan 0.000 0.216 99 P C 0.547 177.414 177.300 -0.723 0.000 1.150 99 P CA 1.460 63.687 63.100 -1.456 0.000 0.843 99 P CB -0.104 30.447 31.700 -1.915 0.000 0.787 100 D N -0.826 119.288 120.400 -0.476 0.000 2.097 100 D HA -0.101 4.539 4.640 0.000 0.000 0.197 100 D C 1.984 178.063 176.300 -0.369 0.000 0.984 100 D CA 1.013 54.858 54.000 -0.259 0.000 0.826 100 D CB -0.580 40.138 40.800 -0.138 0.000 0.973 100 D HN 0.159 nan 8.370 nan 0.000 0.460 101 F N 1.569 121.407 119.950 -0.186 0.000 2.234 101 F HA -0.017 4.511 4.527 0.000 0.000 0.299 101 F C 2.595 178.361 175.800 -0.057 0.000 1.087 101 F CA 0.812 58.773 58.000 -0.064 0.000 1.340 101 F CB -0.095 38.908 39.000 0.005 0.000 1.031 101 F HN -0.200 nan 8.300 nan 0.000 0.500 102 R N -0.397 120.059 120.500 -0.072 0.000 2.090 102 R HA -0.028 4.312 4.340 0.000 0.000 0.228 102 R C 2.576 178.879 176.300 0.005 0.000 1.110 102 R CA 1.042 57.107 56.100 -0.057 0.000 0.973 102 R CB -1.120 29.064 30.300 -0.195 0.000 0.869 102 R HN 0.367 nan 8.270 nan 0.000 0.440 103 G N 1.166 109.934 108.800 -0.054 0.000 2.418 103 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 103 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 103 G C 1.468 176.407 174.900 0.066 0.000 1.158 103 G CA 0.548 45.658 45.100 0.016 0.000 0.771 103 G HN 0.151 nan 8.290 nan 0.000 0.545 104 M N 0.694 120.311 119.600 0.028 0.000 2.149 104 M HA -0.081 4.399 4.480 0.000 0.000 0.261 104 M C 2.357 178.859 176.300 0.336 0.000 1.064 104 M CA 1.017 56.371 55.300 0.090 0.000 1.102 104 M CB -0.333 32.150 32.600 -0.194 0.000 1.369 104 M HN 0.144 nan 8.290 nan 0.000 0.408 105 N N 0.674 119.596 118.700 0.370 0.000 2.120 105 N HA -0.139 4.601 4.740 0.000 0.000 0.188 105 N C 1.618 177.257 175.510 0.215 0.000 1.024 105 N CA 1.190 54.448 53.050 0.346 0.000 0.852 105 N CB -0.489 38.147 38.487 0.247 0.000 1.003 105 N HN 0.227 nan 8.380 nan 0.000 0.424 106 L N 1.043 122.361 121.223 0.157 0.000 2.056 106 L HA -0.019 4.321 4.340 0.000 0.000 0.207 106 L C 2.029 178.956 176.870 0.095 0.000 1.078 106 L CA 1.105 56.011 54.840 0.110 0.000 0.749 106 L CB -0.536 41.576 42.059 0.089 0.000 0.901 106 L HN -0.113 nan 8.230 nan 0.000 0.433 107 V N 0.326 120.312 119.914 0.120 0.000 2.407 107 V HA 0.005 4.125 4.120 0.000 0.000 0.248 107 V C 1.626 177.727 176.094 0.011 0.000 1.055 107 V CA 1.386 63.728 62.300 0.070 0.000 1.049 107 V CB -1.245 30.660 31.823 0.137 0.000 0.662 107 V HN 0.742 nan 8.190 nan 0.000 0.455 108 G N -1.542 107.306 108.800 0.081 0.000 2.309 108 G HA2 -0.216 3.744 3.960 0.000 0.000 0.183 108 G HA3 -0.216 3.744 3.960 0.000 0.000 0.183 108 G C -0.314 174.540 174.900 -0.076 0.000 1.063 108 G CA -0.488 44.633 45.100 0.035 0.000 0.768 108 G HN 0.344 nan 8.290 nan 0.000 0.490 109 Y N 0.825 121.004 120.300 -0.203 0.000 2.597 109 Y HA 0.210 4.760 4.550 0.000 0.000 0.336 109 Y C 1.622 177.387 175.900 -0.224 0.000 1.216 109 Y CA 0.635 58.490 58.100 -0.408 0.000 1.463 109 Y CB 0.659 38.504 38.460 -1.024 0.000 1.303 109 Y HN 0.234 nan 8.280 nan 0.000 0.576 110 D N 1.433 121.809 120.400 -0.040 0.000 2.301 110 D HA 0.267 4.907 4.640 0.000 0.000 0.206 110 D C 0.165 176.665 176.300 0.333 0.000 0.979 110 D CA 0.795 54.870 54.000 0.125 0.000 0.874 110 D CB 0.505 41.215 40.800 -0.150 0.000 0.968 110 D HN 0.504 nan 8.370 nan 0.000 0.510 111 A N 0.188 123.150 122.820 0.236 0.000 2.586 111 A HA 0.616 4.936 4.320 0.000 0.000 0.291 111 A C -1.648 176.104 177.584 0.280 0.000 1.062 111 A CA -0.648 51.614 52.037 0.375 0.000 0.666 111 A CB 1.735 20.980 19.000 0.409 0.000 1.281 111 A HN 0.040 nan 8.150 nan 0.000 0.421 112 M N 1.167 120.975 119.600 0.347 0.000 2.433 112 M HA 0.729 5.209 4.480 0.000 0.000 0.290 112 M C -0.839 175.588 176.300 0.212 0.000 1.173 112 M CA -0.576 54.881 55.300 0.261 0.000 0.905 112 M CB 1.995 34.801 32.600 0.343 0.000 1.692 112 M HN 1.577 nan 8.290 nan 0.000 0.462 113 A N 4.958 127.886 122.820 0.179 0.000 2.320 113 A HA 0.540 4.861 4.320 0.000 0.000 0.287 113 A C -0.189 177.461 177.584 0.110 0.000 1.181 113 A CA -0.668 51.462 52.037 0.155 0.000 0.831 113 A CB 0.142 19.255 19.000 0.189 0.000 1.102 113 A HN 0.768 nan 8.150 nan 0.000 0.513 114 I N 2.754 123.343 120.570 0.030 0.000 2.668 114 I HA 0.094 4.264 4.170 0.000 0.000 0.285 114 I C 1.158 177.292 176.117 0.029 0.000 1.168 114 I CA 0.903 62.174 61.300 -0.050 0.000 1.424 114 I CB 0.058 37.915 38.000 -0.238 0.000 1.377 114 I HN 0.703 nan 8.210 nan 0.000 0.560 115 G N 5.245 113.990 108.800 -0.092 0.000 2.491 115 G HA2 0.237 4.197 3.960 0.000 0.000 0.327 115 G HA3 0.237 4.197 3.960 0.000 0.000 0.327 115 G C 0.987 175.843 174.900 -0.073 0.000 1.189 115 G CA -0.602 44.247 45.100 -0.419 0.000 0.956 115 G HN 0.681 nan 8.290 nan 0.000 0.491 116 N N -0.286 118.384 118.700 -0.051 0.000 2.166 116 N HA -0.195 4.545 4.740 0.000 0.000 0.186 116 N C 1.177 176.815 175.510 0.212 0.000 1.019 116 N CA 1.345 54.492 53.050 0.161 0.000 0.856 116 N CB -0.496 38.010 38.487 0.031 0.000 0.993 116 N HN 0.624 nan 8.380 nan 0.000 0.426 117 H N 0.158 119.375 119.070 0.246 0.000 2.561 117 H HA 0.060 4.617 4.556 0.000 0.000 0.278 117 H C 0.668 176.120 175.328 0.206 0.000 1.014 117 H CA 0.616 56.849 56.048 0.308 0.000 1.211 117 H CB 0.273 30.257 29.762 0.371 0.000 1.365 117 H HN 0.317 nan 8.280 nan 0.000 0.594 118 E N -0.181 120.108 120.200 0.147 0.000 2.516 118 E HA -0.028 4.322 4.350 0.000 0.000 0.199 118 E C 0.238 176.650 176.600 -0.314 0.000 1.069 118 E CA 0.228 56.578 56.400 -0.083 0.000 0.876 118 E CB -0.126 29.424 29.700 -0.251 0.000 0.843 118 E HN 0.323 nan 8.360 nan 0.000 0.530 119 F N -0.721 119.344 119.950 0.192 0.000 2.698 119 F HA 0.201 4.728 4.527 0.000 0.000 0.304 119 F C 0.998 176.912 175.800 0.190 0.000 1.108 119 F CA -0.320 57.790 58.000 0.183 0.000 1.263 119 F CB 0.696 39.981 39.000 0.475 0.000 1.013 119 F HN -0.124 nan 8.300 nan 0.000 0.532 120 D N -0.243 120.350 120.400 0.323 0.000 2.277 120 D HA -0.020 4.620 4.640 0.000 0.000 0.208 120 D C 0.537 177.041 176.300 0.339 0.000 0.962 120 D CA 0.928 55.180 54.000 0.420 0.000 0.865 120 D CB 0.142 41.226 40.800 0.473 0.000 0.939 120 D HN 0.172 nan 8.370 nan 0.000 0.510 121 N N -0.027 118.708 118.700 0.060 0.000 2.457 121 N HA 0.361 5.101 4.740 0.000 0.000 0.290 121 N C -2.601 172.590 175.510 -0.532 0.000 1.232 121 N CA -1.413 51.596 53.050 -0.067 0.000 0.852 121 N CB 0.909 39.385 38.487 -0.019 0.000 1.313 121 N HN -0.225 nan 8.380 nan 0.000 0.522 122 P HA 0.014 nan 4.420 nan 0.000 0.270 122 P C 1.167 178.243 177.300 -0.373 0.000 1.223 122 P CA -0.368 62.415 63.100 -0.529 0.000 0.785 122 P CB 0.654 32.270 31.700 -0.140 0.000 0.923 123 L N 2.778 123.831 121.223 -0.283 0.000 2.127 123 L HA -0.173 4.168 4.340 0.000 0.000 0.211 123 L C 1.999 178.776 176.870 -0.156 0.000 1.089 123 L CA 2.625 57.370 54.840 -0.159 0.000 0.757 123 L CB -1.816 40.211 42.059 -0.053 0.000 0.899 123 L HN 0.484 nan 8.230 nan 0.000 0.434 124 T N -4.415 110.051 114.554 -0.147 0.000 2.833 124 T HA -0.163 4.187 4.350 0.000 0.000 0.269 124 T C 1.875 176.455 174.700 -0.201 0.000 1.054 124 T CA 1.467 63.475 62.100 -0.153 0.000 1.135 124 T CB -1.148 67.649 68.868 -0.118 0.000 0.869 124 T HN 0.168 nan 8.240 nan 0.000 0.466 125 V N 1.498 121.299 119.914 -0.189 0.000 2.343 125 V HA -0.063 4.057 4.120 0.000 0.000 0.247 125 V C 2.564 178.497 176.094 -0.269 0.000 1.051 125 V CA 1.538 63.716 62.300 -0.203 0.000 1.036 125 V CB -0.884 30.867 31.823 -0.120 0.000 0.654 125 V HN 0.398 nan 8.190 nan 0.000 0.451 126 L N 0.172 121.243 121.223 -0.253 0.000 2.083 126 L HA -0.076 4.264 4.340 0.000 0.000 0.209 126 L C 2.550 179.248 176.870 -0.286 0.000 1.083 126 L CA 1.832 56.503 54.840 -0.281 0.000 0.752 126 L CB -0.777 41.107 42.059 -0.292 0.000 0.899 126 L HN 0.142 nan 8.230 nan 0.000 0.433 127 R N -0.455 119.900 120.500 -0.241 0.000 2.092 127 R HA -0.142 4.198 4.340 0.000 0.000 0.231 127 R C 2.186 178.264 176.300 -0.371 0.000 1.119 127 R CA 1.306 57.262 56.100 -0.240 0.000 0.970 127 R CB -0.844 29.339 30.300 -0.195 0.000 0.864 127 R HN 0.492 nan 8.270 nan 0.000 0.440 128 Q N 1.257 120.766 119.800 -0.485 0.000 2.119 128 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 128 Q C 1.844 177.209 176.000 -1.057 0.000 0.972 128 Q CA 1.586 56.917 55.803 -0.787 0.000 0.847 128 Q CB -0.018 28.195 28.738 -0.874 0.000 0.903 128 Q HN 0.402 nan 8.270 nan 0.000 0.433 129 Q N -0.161 119.157 119.800 -0.804 0.000 2.119 129 Q HA -0.151 4.190 4.340 0.000 0.000 0.201 129 Q C 1.955 177.535 176.000 -0.701 0.000 0.972 129 Q CA 1.409 56.756 55.803 -0.760 0.000 0.847 129 Q CB -0.032 28.143 28.738 -0.938 0.000 0.903 129 Q HN 0.538 nan 8.270 nan 0.000 0.433 130 E N 0.813 120.694 120.200 -0.532 0.000 2.150 130 E HA -0.152 4.198 4.350 0.000 0.000 0.193 130 E C 1.804 178.214 176.600 -0.316 0.000 0.985 130 E CA 0.789 56.962 56.400 -0.379 0.000 0.814 130 E CB 0.140 29.701 29.700 -0.232 0.000 0.752 130 E HN 0.287 nan 8.360 nan 0.000 0.466 131 K N -0.042 120.144 120.400 -0.355 0.000 2.103 131 K HA -0.117 4.203 4.320 0.000 0.000 0.204 131 K C 1.936 178.443 176.600 -0.155 0.000 1.052 131 K CA 0.903 57.028 56.287 -0.270 0.000 0.945 131 K CB -0.062 32.237 32.500 -0.335 0.000 0.722 131 K HN 0.192 nan 8.250 nan 0.000 0.443 132 W N 1.521 122.682 121.300 -0.231 0.000 2.379 132 W HA 0.064 4.724 4.660 0.000 0.000 0.307 132 W C 1.075 177.473 176.519 -0.202 0.000 1.200 132 W CA 0.066 57.304 57.345 -0.179 0.000 1.297 132 W CB -0.824 28.536 29.460 -0.167 0.000 1.140 132 W HN -0.059 nan 8.180 nan 0.000 0.507 133 A N 1.509 124.244 122.820 -0.140 0.000 2.522 133 A HA 0.041 4.361 4.320 0.000 0.000 0.256 133 A C 1.116 178.474 177.584 -0.377 0.000 1.086 133 A CA 0.153 51.900 52.037 -0.483 0.000 0.763 133 A CB 0.037 18.410 19.000 -1.046 0.000 1.024 133 A HN 0.289 nan 8.150 nan 0.000 0.502 134 K N 1.503 121.799 120.400 -0.174 0.000 2.444 134 K HA 0.134 4.455 4.320 0.000 0.000 0.193 134 K C -0.659 176.025 176.600 0.141 0.000 1.024 134 K CA 0.291 56.598 56.287 0.034 0.000 1.077 134 K CB -0.165 32.429 32.500 0.156 0.000 0.833 134 K HN 0.764 nan 8.250 nan 0.000 0.517 135 F N 0.031 120.071 119.950 0.149 0.000 2.561 135 F HA 0.552 5.079 4.527 0.000 0.000 0.321 135 F C -2.706 173.178 175.800 0.140 0.000 1.065 135 F CA -3.815 54.288 58.000 0.172 0.000 0.934 135 F CB 0.295 39.429 39.000 0.224 0.000 1.215 135 F HN -0.235 nan 8.300 nan 0.000 0.471 136 P HA 0.183 nan 4.420 nan 0.000 0.275 136 P C -1.100 176.340 177.300 0.234 0.000 1.228 136 P CA -0.197 63.003 63.100 0.168 0.000 0.786 136 P CB 1.665 33.456 31.700 0.152 0.000 0.927 137 L N 3.570 124.850 121.223 0.096 0.000 2.255 137 L HA 0.350 4.690 4.340 0.000 0.000 0.289 137 L C 0.325 177.213 176.870 0.031 0.000 1.046 137 L CA 0.048 54.932 54.840 0.073 0.000 0.816 137 L CB 0.341 42.362 42.059 -0.064 0.000 1.197 137 L HN 0.273 nan 8.230 nan 0.000 0.427 138 L N 2.306 123.569 121.223 0.066 0.000 2.331 138 L HA 0.809 5.150 4.340 0.000 0.000 0.275 138 L C 0.129 177.015 176.870 0.026 0.000 1.022 138 L CA -0.465 54.416 54.840 0.068 0.000 0.812 138 L CB 1.937 44.081 42.059 0.142 0.000 1.257 138 L HN 0.554 nan 8.230 nan 0.000 0.435 139 S N -0.043 115.695 115.700 0.064 0.000 2.561 139 S HA 0.469 4.939 4.470 0.000 0.000 0.292 139 S C 0.098 174.763 174.600 0.109 0.000 1.107 139 S CA 0.011 58.267 58.200 0.093 0.000 0.969 139 S CB 1.443 64.674 63.200 0.051 0.000 1.150 139 S HN 0.723 nan 8.310 nan 0.000 0.451 140 A N 3.387 126.272 122.820 0.110 0.000 2.081 140 A HA 0.120 4.441 4.320 0.000 0.000 0.214 140 A C 1.462 179.093 177.584 0.078 0.000 1.158 140 A CA 0.908 52.990 52.037 0.076 0.000 0.724 140 A CB -0.235 18.861 19.000 0.160 0.000 0.826 140 A HN 0.852 nan 8.150 nan 0.000 0.463 141 N N 0.000 118.788 118.700 0.147 0.000 2.214 141 N HA 0.151 4.891 4.740 0.000 0.000 0.214 141 N C -0.219 175.425 175.510 0.223 0.000 1.132 141 N CA -0.107 53.095 53.050 0.253 0.000 0.856 141 N CB 0.080 38.707 38.487 0.235 0.000 1.020 141 N HN 0.400 nan 8.380 nan 0.000 0.509 142 I N 1.304 121.890 120.570 0.027 0.000 2.331 142 I HA 0.284 4.455 4.170 0.000 0.000 0.292 142 I C -0.837 175.162 176.117 -0.196 0.000 0.998 142 I CA -0.707 60.502 61.300 -0.152 0.000 1.267 142 I CB 0.510 38.455 38.000 -0.091 0.000 1.386 142 I HN -0.129 nan 8.210 nan 0.000 0.476 143 Y N 3.529 123.711 120.300 -0.196 0.000 2.536 143 Y HA 0.317 4.867 4.550 0.000 0.000 0.347 143 Y C 0.054 175.874 175.900 -0.134 0.000 1.000 143 Y CA -0.786 57.236 58.100 -0.131 0.000 1.051 143 Y CB 1.779 40.188 38.460 -0.084 0.000 1.259 143 Y HN 0.456 nan 8.280 nan 0.000 0.468 144 Q N 3.146 122.971 119.800 0.042 0.000 2.307 144 Q HA 0.186 4.526 4.340 0.000 0.000 0.259 144 Q C 0.432 176.459 176.000 0.045 0.000 0.998 144 Q CA -0.202 55.605 55.803 0.006 0.000 0.923 144 Q CB 0.858 29.574 28.738 -0.037 0.000 1.196 144 Q HN 0.756 nan 8.270 nan 0.000 0.416 145 K N 1.191 121.611 120.400 0.033 0.000 2.001 145 K HA -0.227 4.093 4.320 0.000 0.000 0.214 145 K C 1.997 178.606 176.600 0.015 0.000 1.050 145 K CA 2.051 58.353 56.287 0.024 0.000 0.934 145 K CB -0.183 32.332 32.500 0.025 0.000 0.718 145 K HN 0.766 nan 8.250 nan 0.000 0.443 146 S N 0.365 116.072 115.700 0.011 0.000 2.420 146 S HA -0.192 4.279 4.470 0.000 0.000 0.237 146 S C 2.015 176.616 174.600 0.002 0.000 1.023 146 S CA 1.949 60.151 58.200 0.003 0.000 0.991 146 S CB -0.710 62.490 63.200 -0.001 0.000 0.792 146 S HN 0.529 nan 8.310 nan 0.000 0.488 147 T N -4.185 110.373 114.554 0.008 0.000 2.969 147 T HA 0.526 4.876 4.350 0.000 0.000 0.250 147 T C 1.588 176.308 174.700 0.033 0.000 1.021 147 T CA 0.734 62.840 62.100 0.010 0.000 1.003 147 T CB -0.096 68.770 68.868 -0.004 0.000 1.040 147 T HN 1.308 nan 8.240 nan 0.000 0.492 148 G N 1.329 110.167 108.800 0.063 0.000 2.143 148 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 148 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 148 G C -0.295 174.763 174.900 0.264 0.000 0.991 148 G CA 0.291 45.448 45.100 0.096 0.000 0.689 148 G HN 0.688 nan 8.290 nan 0.000 0.522 149 E N -0.386 119.937 120.200 0.205 0.000 2.221 149 E HA 0.524 4.874 4.350 0.000 0.000 0.268 149 E C 0.501 177.032 176.600 -0.114 0.000 0.933 149 E CA -1.067 55.393 56.400 0.100 0.000 0.809 149 E CB 1.236 30.926 29.700 -0.017 0.000 1.190 149 E HN 0.280 nan 8.360 nan 0.000 0.406 150 R N 1.577 121.828 120.500 -0.416 0.000 2.537 150 R HA 0.090 4.430 4.340 0.000 0.000 0.280 150 R C 0.924 176.967 176.300 -0.429 0.000 1.058 150 R CA 0.048 55.760 56.100 -0.647 0.000 1.057 150 R CB 0.476 30.431 30.300 -0.574 0.000 0.973 150 R HN 0.487 nan 8.270 nan 0.000 0.438 151 L N 2.316 123.247 121.223 -0.485 0.000 2.418 151 L HA 0.114 4.455 4.340 0.000 0.000 0.218 151 L C -0.072 176.144 176.870 -1.090 0.000 1.125 151 L CA 0.794 55.189 54.840 -0.742 0.000 0.835 151 L CB 0.129 41.698 42.059 -0.818 0.000 0.953 151 L HN 0.440 nan 8.230 nan 0.000 0.454 152 F N -1.462 118.386 119.950 -0.171 0.000 2.640 152 F HA 0.389 4.916 4.527 0.000 0.000 0.324 152 F C 0.210 175.898 175.800 -0.188 0.000 1.077 152 F CA -1.332 56.583 58.000 -0.142 0.000 0.965 152 F CB 0.869 39.822 39.000 -0.079 0.000 1.351 152 F HN -0.373 nan 8.300 nan 0.000 0.487 153 K N 2.614 123.031 120.400 0.029 0.000 2.382 153 K HA 0.137 4.458 4.320 0.000 0.000 0.275 153 K C -1.815 174.700 176.600 -0.143 0.000 1.009 153 K CA -1.198 55.000 56.287 -0.147 0.000 0.970 153 K CB 0.649 33.059 32.500 -0.150 0.000 0.934 153 K HN 0.273 nan 8.250 nan 0.000 0.479 154 P HA -0.035 nan 4.420 nan 0.000 0.235 154 P C -0.886 176.450 177.300 0.060 0.000 1.177 154 P CA 0.812 63.816 63.100 -0.160 0.000 0.785 154 P CB 0.156 31.703 31.700 -0.256 0.000 0.885 155 W N -1.317 120.017 121.300 0.057 0.000 2.989 155 W HA 0.716 5.376 4.660 0.000 0.000 0.344 155 W C -2.266 174.272 176.519 0.031 0.000 1.233 155 W CA -1.577 55.806 57.345 0.063 0.000 1.187 155 W CB 0.247 29.739 29.460 0.052 0.000 1.443 155 W HN -0.056 nan 8.180 nan 0.000 0.573 156 A N 1.801 124.845 122.820 0.373 0.000 2.401 156 A HA 0.897 5.217 4.320 0.000 0.000 0.310 156 A C -1.702 175.873 177.584 -0.015 0.000 1.075 156 A CA -1.050 51.049 52.037 0.103 0.000 0.746 156 A CB 1.305 20.299 19.000 -0.009 0.000 1.277 156 A HN 0.788 nan 8.150 nan 0.000 0.425 157 L N 0.692 121.750 121.223 -0.276 0.000 2.334 157 L HA 0.721 5.062 4.340 0.000 0.000 0.273 157 L C -1.385 175.105 176.870 -0.634 0.000 1.013 157 L CA -0.404 54.285 54.840 -0.251 0.000 0.816 157 L CB 1.642 43.655 42.059 -0.076 0.000 1.278 157 L HN 0.680 nan 8.230 nan 0.000 0.431 158 F N 0.734 120.702 119.950 0.030 0.000 2.557 158 F HA 0.425 4.952 4.527 0.000 0.000 0.316 158 F C -0.271 175.519 175.800 -0.017 0.000 1.141 158 F CA -0.828 57.181 58.000 0.016 0.000 0.922 158 F CB 1.861 40.870 39.000 0.015 0.000 1.194 158 F HN 0.205 nan 8.300 nan 0.000 0.443 159 K N 4.303 124.779 120.400 0.127 0.000 2.293 159 K HA 0.570 4.890 4.320 0.000 0.000 0.267 159 K C -0.612 176.026 176.600 0.062 0.000 1.010 159 K CA -0.957 55.363 56.287 0.055 0.000 0.875 159 K CB 1.527 34.041 32.500 0.023 0.000 1.106 159 K HN 0.422 nan 8.250 nan 0.000 0.450 160 R N 3.506 124.018 120.500 0.019 0.000 2.435 160 R HA 0.196 4.536 4.340 0.000 0.000 0.308 160 R C 0.185 176.476 176.300 -0.016 0.000 0.975 160 R CA -0.406 55.702 56.100 0.013 0.000 0.867 160 R CB 1.175 31.475 30.300 -0.001 0.000 1.171 160 R HN 0.826 nan 8.270 nan 0.000 0.470 161 Q N 0.718 120.538 119.800 0.033 0.000 1.786 161 Q HA -0.275 4.065 4.340 0.000 0.000 0.369 161 Q C -0.113 175.902 176.000 0.025 0.000 0.796 161 Q CA 1.994 57.839 55.803 0.070 0.000 0.877 161 Q CB -0.701 28.141 28.738 0.174 0.000 3.276 161 Q HN 0.609 nan 8.270 nan 0.000 0.718 162 D N 0.920 121.323 120.400 0.005 0.000 2.328 162 D HA 0.215 4.855 4.640 0.000 0.000 0.221 162 D C 0.227 176.412 176.300 -0.192 0.000 1.072 162 D CA 0.499 54.472 54.000 -0.044 0.000 0.850 162 D CB 0.076 40.920 40.800 0.072 0.000 0.922 162 D HN 0.111 nan 8.370 nan 0.000 0.516 163 L N 0.223 121.268 121.223 -0.298 0.000 2.334 163 L HA 0.431 4.771 4.340 0.000 0.000 0.270 163 L C 0.252 177.006 176.870 -0.194 0.000 1.018 163 L CA -0.857 53.767 54.840 -0.362 0.000 0.811 163 L CB 1.914 43.615 42.059 -0.596 0.000 1.271 163 L HN -0.334 nan 8.230 nan 0.000 0.443 164 K N 2.332 122.627 120.400 -0.176 0.000 2.463 164 K HA 0.593 4.913 4.320 0.000 0.000 0.255 164 K C -1.487 175.062 176.600 -0.084 0.000 0.942 164 K CA -0.452 55.782 56.287 -0.088 0.000 0.814 164 K CB 1.450 33.909 32.500 -0.069 0.000 1.122 164 K HN 0.516 nan 8.250 nan 0.000 0.425 165 I N 3.265 123.836 120.570 0.003 0.000 2.404 165 I HA 0.409 4.579 4.170 0.000 0.000 0.293 165 I C -0.277 175.926 176.117 0.145 0.000 0.992 165 I CA -0.844 60.483 61.300 0.044 0.000 1.149 165 I CB 1.938 39.976 38.000 0.063 0.000 1.315 165 I HN 0.648 nan 8.210 nan 0.000 0.446 166 A N 6.274 129.135 122.820 0.068 0.000 2.330 166 A HA 0.805 5.125 4.320 0.000 0.000 0.327 166 A C -0.822 176.853 177.584 0.152 0.000 1.155 166 A CA -0.519 51.565 52.037 0.078 0.000 0.803 166 A CB 1.431 20.357 19.000 -0.123 0.000 1.208 166 A HN 0.451 nan 8.150 nan 0.000 0.477 167 V N 4.107 124.187 119.914 0.277 0.000 2.444 167 V HA 0.374 4.494 4.120 0.000 0.000 0.294 167 V C -0.286 175.989 176.094 0.301 0.000 1.022 167 V CA -0.142 62.321 62.300 0.273 0.000 0.850 167 V CB 1.213 33.248 31.823 0.353 0.000 0.992 167 V HN 0.785 nan 8.190 nan 0.000 0.426 168 I N 3.317 124.033 120.570 0.242 0.000 2.577 168 I HA 0.726 4.896 4.170 0.000 0.000 0.305 168 I C 0.816 177.066 176.117 0.222 0.000 0.986 168 I CA -0.277 61.189 61.300 0.277 0.000 1.189 168 I CB 1.853 39.992 38.000 0.231 0.000 1.355 168 I HN 0.691 nan 8.210 nan 0.000 0.476 169 G N 5.291 114.218 108.800 0.212 0.000 2.452 169 G HA2 0.792 4.752 3.960 0.000 0.000 0.324 169 G HA3 0.792 4.752 3.960 0.000 0.000 0.324 169 G C -1.198 173.801 174.900 0.164 0.000 1.214 169 G CA -0.450 44.755 45.100 0.175 0.000 0.947 169 G HN 0.418 nan 8.290 nan 0.000 0.478 170 L N 0.648 121.968 121.223 0.161 0.000 2.434 170 L HA 0.591 4.931 4.340 0.000 0.000 0.260 170 L C -0.434 176.546 176.870 0.183 0.000 0.983 170 L CA -0.818 54.121 54.840 0.165 0.000 0.820 170 L CB 2.970 45.118 42.059 0.148 0.000 1.361 170 L HN 0.457 nan 8.230 nan 0.000 0.410 171 T N -0.270 114.410 114.554 0.209 0.000 2.841 171 T HA 0.232 4.583 4.350 0.000 0.000 0.283 171 T C -0.158 174.656 174.700 0.190 0.000 1.000 171 T CA -0.422 61.825 62.100 0.245 0.000 0.977 171 T CB 1.869 70.950 68.868 0.355 0.000 0.979 171 T HN 0.590 nan 8.240 nan 0.000 0.446 172 T N 2.223 116.822 114.554 0.074 0.000 2.905 172 T HA -0.010 4.340 4.350 0.000 0.000 0.299 172 T C 0.968 175.619 174.700 -0.082 0.000 1.024 172 T CA -0.238 61.843 62.100 -0.031 0.000 1.151 172 T CB 0.022 68.770 68.868 -0.200 0.000 0.987 172 T HN 0.654 nan 8.240 nan 0.000 0.535 173 D N 2.909 123.288 120.400 -0.034 0.000 2.324 173 D HA 0.028 4.668 4.640 0.000 0.000 0.235 173 D C 0.736 176.917 176.300 -0.199 0.000 1.095 173 D CA 0.010 53.976 54.000 -0.057 0.000 0.871 173 D CB 0.083 40.913 40.800 0.050 0.000 0.906 173 D HN 0.480 nan 8.370 nan 0.000 0.522 174 D N -0.039 120.232 120.400 -0.214 0.000 2.350 174 D HA -0.009 4.631 4.640 0.000 0.000 0.213 174 D C 1.491 177.580 176.300 -0.351 0.000 1.031 174 D CA 0.369 54.257 54.000 -0.187 0.000 0.861 174 D CB 0.273 41.057 40.800 -0.026 0.000 0.926 174 D HN 0.082 nan 8.370 nan 0.000 0.520 175 T N 0.194 114.353 114.554 -0.658 0.000 2.607 175 T HA -0.224 4.126 4.350 0.000 0.000 0.267 175 T C 1.956 176.044 174.700 -1.021 0.000 1.049 175 T CA 1.868 63.425 62.100 -0.905 0.000 1.162 175 T CB -0.206 67.706 68.868 -1.594 0.000 0.863 175 T HN 0.214 nan 8.240 nan 0.000 0.424 176 A N 1.124 123.123 122.820 -1.368 0.000 1.929 176 A HA -0.020 4.300 4.320 0.000 0.000 0.216 176 A C 2.204 179.520 177.584 -0.446 0.000 1.176 176 A CA 1.818 53.119 52.037 -1.226 0.000 0.628 176 A CB -0.535 17.961 19.000 -0.840 0.000 0.816 176 A HN 0.504 nan 8.150 nan 0.000 0.444 177 K N 0.317 120.524 120.400 -0.321 0.000 2.103 177 K HA -0.133 4.187 4.320 0.000 0.000 0.207 177 K C 1.540 178.105 176.600 -0.059 0.000 1.048 177 K CA 1.918 58.119 56.287 -0.144 0.000 0.930 177 K CB -0.309 32.123 32.500 -0.114 0.000 0.716 177 K HN 0.711 nan 8.250 nan 0.000 0.444 178 I N -3.614 116.926 120.570 -0.050 0.000 4.018 178 I HA 0.321 4.491 4.170 0.000 0.000 0.337 178 I C 0.784 177.032 176.117 0.218 0.000 1.327 178 I CA -0.550 60.806 61.300 0.093 0.000 1.100 178 I CB 0.510 38.565 38.000 0.092 0.000 1.025 178 I HN -0.044 nan 8.210 nan 0.000 0.396 179 G N 1.393 110.299 108.800 0.176 0.000 2.557 179 G HA2 0.153 4.113 3.960 0.000 0.000 0.302 179 G HA3 0.153 4.113 3.960 0.000 0.000 0.302 179 G C -0.747 174.522 174.900 0.615 0.000 1.311 179 G CA -0.653 44.708 45.100 0.435 0.000 1.030 179 G HN 0.247 nan 8.290 nan 0.000 0.509 180 N N 0.499 119.553 118.700 0.591 0.000 2.429 180 N HA 0.150 4.891 4.740 0.000 0.000 0.271 180 N C -1.359 174.214 175.510 0.104 0.000 1.272 180 N CA -1.397 51.795 53.050 0.236 0.000 0.921 180 N CB 1.303 39.702 38.487 -0.146 0.000 1.128 180 N HN -0.047 nan 8.380 nan 0.000 0.481 181 P HA -0.239 nan 4.420 nan 0.000 0.216 181 P C 0.814 178.122 177.300 0.012 0.000 1.154 181 P CA 1.556 64.691 63.100 0.058 0.000 0.865 181 P CB 0.043 31.695 31.700 -0.079 0.000 0.789 182 E N -1.637 118.471 120.200 -0.153 0.000 2.209 182 E HA -0.234 4.116 4.350 0.000 0.000 0.196 182 E C 1.335 177.874 176.600 -0.101 0.000 0.993 182 E CA 1.231 57.541 56.400 -0.150 0.000 0.819 182 E CB -1.110 28.468 29.700 -0.203 0.000 0.745 182 E HN 0.284 nan 8.360 nan 0.000 0.477 183 Y N -0.058 120.081 120.300 -0.268 0.000 2.373 183 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 183 Y C 1.337 176.945 175.900 -0.485 0.000 1.129 183 Y CA 0.267 58.075 58.100 -0.488 0.000 1.226 183 Y CB -0.279 37.672 38.460 -0.849 0.000 1.000 183 Y HN 0.053 nan 8.280 nan 0.000 0.549 184 F N -0.995 119.092 119.950 0.229 0.000 2.641 184 F HA 0.132 4.659 4.527 0.000 0.000 0.302 184 F C 2.122 177.977 175.800 0.092 0.000 1.098 184 F CA 0.274 58.367 58.000 0.156 0.000 1.318 184 F CB -1.129 37.969 39.000 0.164 0.000 1.035 184 F HN -0.051 nan 8.300 nan 0.000 0.551 185 T N -2.424 112.239 114.554 0.181 0.000 2.721 185 T HA -0.294 4.057 4.350 0.000 0.000 0.268 185 T C 1.295 176.053 174.700 0.096 0.000 1.038 185 T CA 2.158 64.326 62.100 0.113 0.000 1.145 185 T CB -0.256 68.651 68.868 0.065 0.000 0.858 185 T HN 0.182 nan 8.240 nan 0.000 0.459 186 D N 0.049 120.506 120.400 0.095 0.000 2.593 186 D HA 0.371 5.011 4.640 0.000 0.000 0.241 186 D C -0.594 175.746 176.300 0.065 0.000 1.257 186 D CA -0.528 53.510 54.000 0.063 0.000 0.828 186 D CB -0.137 40.684 40.800 0.036 0.000 1.049 186 D HN 0.531 nan 8.370 nan 0.000 0.490 187 I N 1.467 122.104 120.570 0.112 0.000 2.498 187 I HA 0.317 4.487 4.170 0.000 0.000 0.290 187 I C -0.405 175.739 176.117 0.044 0.000 1.032 187 I CA -0.891 60.446 61.300 0.063 0.000 1.073 187 I CB 2.112 40.194 38.000 0.136 0.000 1.251 187 I HN -0.025 nan 8.210 nan 0.000 0.426 188 E N 5.586 125.750 120.200 -0.060 0.000 2.266 188 E HA 0.528 4.878 4.350 0.000 0.000 0.268 188 E C -1.716 174.791 176.600 -0.155 0.000 0.879 188 E CA -0.706 55.687 56.400 -0.012 0.000 0.762 188 E CB 1.999 31.714 29.700 0.026 0.000 1.199 188 E HN 0.272 nan 8.360 nan 0.000 0.422 189 F N 2.130 122.072 119.950 -0.014 0.000 2.308 189 F HA 0.401 4.928 4.527 0.000 0.000 0.370 189 F C 0.721 176.535 175.800 0.024 0.000 1.100 189 F CA -0.747 57.258 58.000 0.008 0.000 1.108 189 F CB 1.100 40.049 39.000 -0.086 0.000 1.293 189 F HN 0.259 nan 8.300 nan 0.000 0.478 190 R N 1.715 122.318 120.500 0.172 0.000 2.637 190 R HA 0.257 4.597 4.340 0.000 0.000 0.269 190 R C 0.084 176.455 176.300 0.118 0.000 1.089 190 R CA -0.870 55.290 56.100 0.100 0.000 1.177 190 R CB 0.652 30.973 30.300 0.036 0.000 1.091 190 R HN 0.481 nan 8.270 nan 0.000 0.540 191 K N 2.719 123.160 120.400 0.068 0.000 2.437 191 K HA -0.048 4.272 4.320 0.000 0.000 0.277 191 K C -1.750 174.900 176.600 0.083 0.000 1.073 191 K CA -0.719 55.604 56.287 0.060 0.000 1.105 191 K CB 0.250 32.767 32.500 0.028 0.000 0.881 191 K HN 0.322 nan 8.250 nan 0.000 0.475 192 P HA -0.281 nan 4.420 nan 0.000 0.215 192 P C 1.063 178.416 177.300 0.089 0.000 1.157 192 P CA 1.476 64.640 63.100 0.107 0.000 0.874 192 P CB 0.174 31.934 31.700 0.101 0.000 0.790 193 A N -0.030 122.829 122.820 0.064 0.000 1.883 193 A HA -0.245 4.075 4.320 0.000 0.000 0.217 193 A C 2.001 179.618 177.584 0.055 0.000 1.186 193 A CA 2.355 54.424 52.037 0.054 0.000 0.624 193 A CB -1.562 17.460 19.000 0.036 0.000 0.822 193 A HN 0.112 nan 8.150 nan 0.000 0.444 194 D N -0.730 119.700 120.400 0.050 0.000 2.117 194 D HA -0.137 4.503 4.640 0.000 0.000 0.197 194 D C 1.883 178.224 176.300 0.068 0.000 0.987 194 D CA 1.666 55.694 54.000 0.047 0.000 0.829 194 D CB -0.404 40.415 40.800 0.032 0.000 0.961 194 D HN 0.606 nan 8.370 nan 0.000 0.460 195 E N 0.643 120.899 120.200 0.094 0.000 2.077 195 E HA -0.088 4.262 4.350 0.000 0.000 0.193 195 E C 1.931 178.609 176.600 0.130 0.000 0.989 195 E CA 1.249 57.728 56.400 0.132 0.000 0.800 195 E CB -0.271 29.536 29.700 0.177 0.000 0.746 195 E HN 0.181 nan 8.360 nan 0.000 0.452 196 A N 0.821 123.708 122.820 0.112 0.000 1.940 196 A HA -0.274 4.046 4.320 0.000 0.000 0.219 196 A C 1.988 179.620 177.584 0.080 0.000 1.176 196 A CA 1.968 54.067 52.037 0.103 0.000 0.631 196 A CB -0.472 18.580 19.000 0.086 0.000 0.814 196 A HN 0.216 nan 8.150 nan 0.000 0.446 197 K N -0.348 120.091 120.400 0.066 0.000 2.026 197 K HA -0.076 4.244 4.320 0.000 0.000 0.208 197 K C 1.868 178.501 176.600 0.054 0.000 1.048 197 K CA 1.538 57.854 56.287 0.048 0.000 0.929 197 K CB -0.447 32.076 32.500 0.038 0.000 0.713 197 K HN 0.488 nan 8.250 nan 0.000 0.439 198 L N 0.597 121.865 121.223 0.074 0.000 2.017 198 L HA -0.189 4.151 4.340 0.000 0.000 0.208 198 L C 2.416 179.350 176.870 0.107 0.000 1.073 198 L CA 0.937 55.829 54.840 0.086 0.000 0.745 198 L CB -0.610 41.512 42.059 0.105 0.000 0.894 198 L HN -0.008 nan 8.230 nan 0.000 0.432 199 V N 0.161 120.163 119.914 0.147 0.000 2.343 199 V HA -0.282 3.838 4.120 0.000 0.000 0.247 199 V C 2.332 178.438 176.094 0.020 0.000 1.051 199 V CA 1.815 64.228 62.300 0.188 0.000 1.036 199 V CB -0.275 31.724 31.823 0.293 0.000 0.654 199 V HN 0.305 nan 8.190 nan 0.000 0.451 200 I N -0.443 120.135 120.570 0.014 0.000 2.202 200 I HA -0.302 3.869 4.170 0.000 0.000 0.242 200 I C 2.644 178.728 176.117 -0.054 0.000 1.091 200 I CA 1.829 63.105 61.300 -0.040 0.000 1.368 200 I CB -0.323 37.672 38.000 -0.008 0.000 1.058 200 I HN 0.368 nan 8.210 nan 0.000 0.410 201 Q N 0.950 120.741 119.800 -0.015 0.000 2.050 201 Q HA -0.299 4.041 4.340 0.000 0.000 0.202 201 Q C 2.156 178.136 176.000 -0.033 0.000 0.980 201 Q CA 2.071 57.864 55.803 -0.015 0.000 0.840 201 Q CB -0.091 28.652 28.738 0.008 0.000 0.898 201 Q HN 0.448 nan 8.270 nan 0.000 0.424 202 E N -0.007 120.181 120.200 -0.020 0.000 2.049 202 E HA -0.235 4.115 4.350 0.000 0.000 0.198 202 E C 2.083 178.602 176.600 -0.136 0.000 1.007 202 E CA 1.451 57.836 56.400 -0.026 0.000 0.809 202 E CB -0.192 29.548 29.700 0.066 0.000 0.749 202 E HN 0.435 nan 8.360 nan 0.000 0.450 203 L N 0.396 121.450 121.223 -0.282 0.000 2.013 203 L HA -0.281 4.059 4.340 0.000 0.000 0.212 203 L C 2.818 179.564 176.870 -0.206 0.000 1.073 203 L CA 1.737 56.346 54.840 -0.385 0.000 0.753 203 L CB -0.486 41.285 42.059 -0.480 0.000 0.890 203 L HN 0.252 nan 8.230 nan 0.000 0.432 204 Q N -0.586 119.134 119.800 -0.135 0.000 2.096 204 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 204 Q C 2.285 178.248 176.000 -0.061 0.000 0.982 204 Q CA 1.703 57.459 55.803 -0.080 0.000 0.850 204 Q CB -0.114 28.594 28.738 -0.050 0.000 0.901 204 Q HN 0.584 nan 8.270 nan 0.000 0.422 205 Q N -0.870 118.897 119.800 -0.054 0.000 2.083 205 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 205 Q C 1.669 177.649 176.000 -0.032 0.000 0.969 205 Q CA 1.632 57.415 55.803 -0.032 0.000 0.838 205 Q CB 0.280 29.009 28.738 -0.016 0.000 0.900 205 Q HN 0.298 nan 8.270 nan 0.000 0.436 206 T N -0.091 114.434 114.554 -0.048 0.000 3.046 206 T HA 0.054 4.404 4.350 0.000 0.000 0.242 206 T C 1.370 176.039 174.700 -0.052 0.000 1.018 206 T CA 0.365 62.445 62.100 -0.033 0.000 1.131 206 T CB 0.253 69.118 68.868 -0.004 0.000 0.904 206 T HN 0.073 nan 8.240 nan 0.000 0.459 207 E N 1.240 121.376 120.200 -0.105 0.000 2.307 207 E HA 0.138 4.488 4.350 0.000 0.000 0.195 207 E C 0.084 176.628 176.600 -0.093 0.000 0.975 207 E CA 0.194 56.530 56.400 -0.107 0.000 0.878 207 E CB 0.165 29.752 29.700 -0.188 0.000 0.845 207 E HN 0.437 nan 8.360 nan 0.000 0.488 208 K N 1.307 121.651 120.400 -0.094 0.000 3.257 208 K HA -0.132 4.188 4.320 0.000 0.000 0.270 208 K C -2.408 174.155 176.600 -0.062 0.000 0.984 208 K CA 0.285 56.534 56.287 -0.063 0.000 0.739 208 K CB -1.465 31.011 32.500 -0.040 0.000 1.351 208 K HN 0.224 nan 8.250 nan 0.000 0.463 209 P HA 0.007 nan 4.420 nan 0.000 0.271 209 P C 0.117 177.386 177.300 -0.051 0.000 1.218 209 P CA 0.006 63.056 63.100 -0.083 0.000 0.780 209 P CB 0.638 32.273 31.700 -0.109 0.000 0.901 210 D N 1.045 121.399 120.400 -0.078 0.000 2.234 210 D HA 0.053 4.693 4.640 0.000 0.000 0.205 210 D C 0.723 177.001 176.300 -0.037 0.000 0.962 210 D CA 1.315 55.283 54.000 -0.053 0.000 0.855 210 D CB 0.386 41.011 40.800 -0.292 0.000 0.951 210 D HN 0.374 nan 8.370 nan 0.000 0.500 211 I N 0.726 121.235 120.570 -0.101 0.000 2.656 211 I HA 0.304 4.474 4.170 0.000 0.000 0.292 211 I C -0.886 175.190 176.117 -0.067 0.000 1.144 211 I CA -0.607 60.642 61.300 -0.084 0.000 1.038 211 I CB 2.979 40.883 38.000 -0.160 0.000 1.244 211 I HN -0.308 nan 8.210 nan 0.000 0.420 212 I N 6.312 126.852 120.570 -0.049 0.000 2.498 212 I HA 0.544 4.714 4.170 0.000 0.000 0.290 212 I C -0.828 175.280 176.117 -0.014 0.000 1.032 212 I CA -0.552 60.730 61.300 -0.029 0.000 1.073 212 I CB 2.217 40.196 38.000 -0.035 0.000 1.251 212 I HN 0.339 nan 8.210 nan 0.000 0.426 213 I N 4.402 124.983 120.570 0.017 0.000 2.608 213 I HA 0.648 4.818 4.170 0.000 0.000 0.295 213 I C -0.260 175.902 176.117 0.074 0.000 1.049 213 I CA -0.604 60.715 61.300 0.031 0.000 1.063 213 I CB 2.253 40.264 38.000 0.019 0.000 1.248 213 I HN 0.620 nan 8.210 nan 0.000 0.424 214 A N 4.453 127.319 122.820 0.077 0.000 2.303 214 A HA 0.869 5.189 4.320 0.000 0.000 0.320 214 A C -0.485 177.161 177.584 0.102 0.000 1.192 214 A CA -0.543 51.555 52.037 0.101 0.000 0.821 214 A CB 1.143 20.198 19.000 0.092 0.000 1.188 214 A HN 0.754 nan 8.150 nan 0.000 0.492 215 A N 2.514 125.411 122.820 0.128 0.000 2.274 215 A HA 0.780 5.100 4.320 0.000 0.000 0.309 215 A C 0.353 178.023 177.584 0.145 0.000 1.226 215 A CA 0.212 52.330 52.037 0.135 0.000 0.853 215 A CB 0.201 19.298 19.000 0.160 0.000 1.146 215 A HN 1.681 nan 8.150 nan 0.000 0.518 216 T N -0.663 113.974 114.554 0.139 0.000 2.896 216 T HA 0.548 4.898 4.350 0.000 0.000 0.297 216 T C -0.898 173.904 174.700 0.170 0.000 1.108 216 T CA -0.496 61.692 62.100 0.147 0.000 1.004 216 T CB 1.436 70.368 68.868 0.107 0.000 1.159 216 T HN 0.664 nan 8.240 nan 0.000 0.499 217 H N 1.265 120.396 119.070 0.102 0.000 2.418 217 H HA 0.628 5.184 4.556 0.000 0.000 0.238 217 H C 0.163 175.516 175.328 0.041 0.000 1.403 217 H CA -0.609 55.498 56.048 0.100 0.000 1.419 217 H CB 0.042 29.854 29.762 0.083 0.000 1.463 217 H HN 0.677 nan 8.280 nan 0.000 0.515 218 M N 1.118 120.672 119.600 -0.078 0.000 2.180 218 M HA 0.322 4.802 4.480 0.000 0.000 0.289 218 M C 0.329 176.724 176.300 0.159 0.000 1.089 218 M CA 0.656 55.974 55.300 0.031 0.000 1.120 218 M CB 1.519 34.160 32.600 0.069 0.000 1.864 218 M HN 0.612 nan 8.290 nan 0.000 0.636 219 G N 0.893 109.697 108.800 0.006 0.000 2.770 219 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 219 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 219 G C -1.510 173.077 174.900 -0.521 0.000 1.180 219 G CA -0.891 44.055 45.100 -0.257 0.000 0.767 219 G HN 0.441 nan 8.290 nan 0.000 0.646 220 H N 1.530 120.192 119.070 -0.680 0.000 2.511 220 H HA 0.641 5.197 4.556 0.000 0.000 0.328 220 H C -1.145 173.762 175.328 -0.703 0.000 1.044 220 H CA -0.455 55.302 56.048 -0.486 0.000 1.212 220 H CB 0.949 30.560 29.762 -0.251 0.000 1.428 220 H HN 0.438 nan 8.280 nan 0.000 0.483 221 Y N 2.874 122.961 120.300 -0.354 0.000 2.331 221 Y HA 0.125 4.675 4.550 0.000 0.000 0.334 221 Y C 0.207 175.958 175.900 -0.248 0.000 0.960 221 Y CA -1.169 56.834 58.100 -0.161 0.000 1.130 221 Y CB 0.937 39.364 38.460 -0.055 0.000 1.164 221 Y HN 0.574 nan 8.280 nan 0.000 0.458 222 D N 2.718 123.157 120.400 0.064 0.000 2.658 222 D HA -0.132 4.508 4.640 0.000 0.000 0.230 222 D C 0.919 177.225 176.300 0.010 0.000 1.118 222 D CA 1.203 55.244 54.000 0.069 0.000 0.848 222 D CB 0.186 41.037 40.800 0.086 0.000 1.160 222 D HN 0.707 nan 8.370 nan 0.000 0.497 223 N N 1.555 120.251 118.700 -0.008 0.000 2.681 223 N HA -0.256 4.485 4.740 0.000 0.000 0.250 223 N C 0.809 176.303 175.510 -0.026 0.000 1.133 223 N CA 1.984 55.024 53.050 -0.016 0.000 0.732 223 N CB -0.968 37.513 38.487 -0.010 0.000 1.107 223 N HN 0.784 nan 8.380 nan 0.000 0.559 224 G N -1.028 107.757 108.800 -0.025 0.000 2.153 224 G HA2 -0.325 3.635 3.960 0.000 0.000 0.252 224 G HA3 -0.325 3.635 3.960 0.000 0.000 0.252 224 G C -0.205 174.679 174.900 -0.027 0.000 0.994 224 G CA 0.426 45.545 45.100 0.032 0.000 0.698 224 G HN 0.649 nan 8.290 nan 0.000 0.521 225 E N 0.444 120.616 120.200 -0.046 0.000 1.979 225 E HA 0.315 4.665 4.350 0.000 0.000 0.285 225 E C 1.332 177.790 176.600 -0.236 0.000 1.188 225 E CA -0.002 56.290 56.400 -0.180 0.000 1.214 225 E CB -0.161 29.480 29.700 -0.098 0.000 1.210 225 E HN 0.845 nan 8.360 nan 0.000 0.477 226 H N 0.488 119.422 119.070 -0.228 0.000 2.524 226 H HA 0.142 4.698 4.556 0.000 0.000 0.282 226 H C 1.367 176.413 175.328 -0.470 0.000 1.016 226 H CA 0.316 55.957 56.048 -0.679 0.000 1.270 226 H CB -0.086 29.328 29.762 -0.579 0.000 1.394 226 H HN 0.424 nan 8.280 nan 0.000 0.568 227 G N 0.440 109.005 108.800 -0.392 0.000 2.651 227 G HA2 -0.498 3.462 3.960 0.000 0.000 0.315 227 G HA3 -0.498 3.462 3.960 0.000 0.000 0.315 227 G C 1.610 176.499 174.900 -0.018 0.000 1.258 227 G CA 1.648 46.638 45.100 -0.183 0.000 1.002 227 G HN 0.695 nan 8.290 nan 0.000 0.551 228 S N 0.753 116.420 115.700 -0.055 0.000 2.442 228 S HA -0.051 4.420 4.470 0.000 0.000 0.236 228 S C 1.159 175.738 174.600 -0.034 0.000 1.007 228 S CA 1.421 59.599 58.200 -0.036 0.000 0.965 228 S CB -0.582 62.584 63.200 -0.057 0.000 0.773 228 S HN 0.600 nan 8.310 nan 0.000 0.504 229 N N 1.756 120.406 118.700 -0.084 0.000 2.482 229 N HA 0.331 5.072 4.740 0.000 0.000 0.260 229 N C -0.059 175.368 175.510 -0.137 0.000 1.236 229 N CA 0.483 53.468 53.050 -0.108 0.000 0.938 229 N CB 0.863 39.186 38.487 -0.273 0.000 1.128 229 N HN 0.384 nan 8.380 nan 0.000 0.448 230 A N 2.341 125.111 122.820 -0.084 0.000 2.520 230 A HA 0.206 4.526 4.320 0.000 0.000 0.235 230 A C -1.991 175.434 177.584 -0.265 0.000 1.065 230 A CA -0.638 51.307 52.037 -0.154 0.000 0.764 230 A CB -0.540 18.427 19.000 -0.055 0.000 1.002 230 A HN 0.425 nan 8.150 nan 0.000 0.502 231 P HA 0.237 nan 4.420 nan 0.000 0.266 231 P C 0.596 177.896 177.300 0.000 0.000 1.195 231 P CA 0.859 63.696 63.100 -0.439 0.000 0.768 231 P CB 0.903 32.388 31.700 -0.358 0.000 0.838 232 G N 1.293 110.209 108.800 0.194 0.000 3.135 232 G HA2 0.118 4.078 3.960 0.000 0.000 0.159 232 G HA3 0.118 4.078 3.960 0.000 0.000 0.159 232 G C 0.372 175.332 174.900 0.100 0.000 1.244 232 G CA -0.274 44.950 45.100 0.207 0.000 0.965 232 G HN 0.291 nan 8.290 nan 0.000 0.599 233 D N -0.396 120.029 120.400 0.042 0.000 2.123 233 D HA -0.130 4.510 4.640 0.000 0.000 0.196 233 D C 2.714 179.020 176.300 0.010 0.000 0.992 233 D CA 1.043 55.058 54.000 0.024 0.000 0.833 233 D CB -0.352 40.463 40.800 0.025 0.000 0.954 233 D HN 0.043 nan 8.370 nan 0.000 0.455 234 V N 0.869 120.760 119.914 -0.038 0.000 2.295 234 V HA -0.234 3.886 4.120 0.000 0.000 0.246 234 V C 2.484 178.584 176.094 0.009 0.000 1.049 234 V CA 1.789 64.065 62.300 -0.040 0.000 1.024 234 V CB -0.465 31.287 31.823 -0.118 0.000 0.648 234 V HN 0.111 nan 8.190 nan 0.000 0.447 235 E N -0.420 119.809 120.200 0.050 0.000 2.077 235 E HA -0.256 4.094 4.350 0.000 0.000 0.193 235 E C 2.203 178.826 176.600 0.039 0.000 0.989 235 E CA 1.743 58.180 56.400 0.061 0.000 0.800 235 E CB -0.211 29.553 29.700 0.107 0.000 0.746 235 E HN 0.545 nan 8.360 nan 0.000 0.452 236 M N -0.233 119.390 119.600 0.039 0.000 2.086 236 M HA -0.159 4.321 4.480 0.000 0.000 0.261 236 M C 2.188 178.502 176.300 0.024 0.000 1.067 236 M CA 1.855 57.175 55.300 0.034 0.000 1.116 236 M CB -0.099 32.528 32.600 0.044 0.000 1.348 236 M HN 0.212 nan 8.290 nan 0.000 0.407 237 A N 0.690 123.520 122.820 0.017 0.000 1.908 237 A HA -0.215 4.105 4.320 0.000 0.000 0.218 237 A C 2.070 179.650 177.584 -0.006 0.000 1.181 237 A CA 1.969 54.008 52.037 0.004 0.000 0.627 237 A CB -0.743 18.254 19.000 -0.005 0.000 0.818 237 A HN 0.616 nan 8.150 nan 0.000 0.445 238 R N -0.844 119.654 120.500 -0.004 0.000 2.148 238 R HA 0.009 4.349 4.340 0.000 0.000 0.227 238 R C 2.204 178.503 176.300 -0.001 0.000 1.103 238 R CA 1.033 57.129 56.100 -0.007 0.000 0.983 238 R CB -0.291 30.007 30.300 -0.003 0.000 0.874 238 R HN 0.515 nan 8.270 nan 0.000 0.451 239 A N 0.628 123.452 122.820 0.008 0.000 2.081 239 A HA 0.142 4.462 4.320 0.000 0.000 0.214 239 A C 0.938 178.527 177.584 0.008 0.000 1.158 239 A CA 0.121 52.163 52.037 0.010 0.000 0.724 239 A CB 0.069 19.079 19.000 0.016 0.000 0.826 239 A HN 0.055 nan 8.150 nan 0.000 0.463 240 L N 0.210 121.438 121.223 0.008 0.000 2.456 240 L HA 0.282 4.622 4.340 0.000 0.000 0.257 240 L C -2.297 174.572 176.870 -0.000 0.000 1.162 240 L CA -2.142 52.703 54.840 0.008 0.000 0.808 240 L CB 0.184 42.250 42.059 0.012 0.000 1.136 240 L HN -0.007 nan 8.230 nan 0.000 0.466 241 P HA 0.044 nan 4.420 nan 0.000 0.268 241 P C -0.755 176.538 177.300 -0.011 0.000 1.205 241 P CA -0.264 62.833 63.100 -0.005 0.000 0.771 241 P CB 0.570 32.268 31.700 -0.003 0.000 0.858 242 A N 3.512 126.322 122.820 -0.017 0.000 2.587 242 A HA 0.330 4.650 4.320 0.000 0.000 0.235 242 A C 1.631 179.201 177.584 -0.024 0.000 1.044 242 A CA 0.704 52.725 52.037 -0.026 0.000 0.754 242 A CB -1.372 17.611 19.000 -0.028 0.000 0.968 242 A HN 0.917 nan 8.150 nan 0.000 0.509 243 G N 1.577 110.356 108.800 -0.035 0.000 2.269 243 G HA2 -0.307 3.653 3.960 0.000 0.000 0.277 243 G HA3 -0.307 3.653 3.960 0.000 0.000 0.277 243 G C 1.112 176.007 174.900 -0.009 0.000 1.008 243 G CA 1.506 46.591 45.100 -0.025 0.000 0.774 243 G HN 2.187 nan 8.290 nan 0.000 0.511 244 S N -1.490 114.205 115.700 -0.009 0.000 2.481 244 S HA 0.396 4.866 4.470 0.000 0.000 0.231 244 S C 0.855 175.455 174.600 -0.001 0.000 0.996 244 S CA 0.629 58.827 58.200 -0.003 0.000 0.942 244 S CB 0.279 63.478 63.200 -0.003 0.000 0.768 244 S HN 0.572 nan 8.310 nan 0.000 0.520 245 L N 0.272 121.496 121.223 0.002 0.000 2.408 245 L HA 0.628 4.968 4.340 0.000 0.000 0.268 245 L C 1.007 177.885 176.870 0.013 0.000 0.986 245 L CA -0.440 54.405 54.840 0.008 0.000 0.820 245 L CB 1.850 43.922 42.059 0.022 0.000 1.303 245 L HN 0.103 nan 8.230 nan 0.000 0.411 246 A N 4.251 127.069 122.820 -0.004 0.000 1.929 246 A HA 0.106 4.426 4.320 0.000 0.000 0.216 246 A C 0.622 178.282 177.584 0.127 0.000 1.176 246 A CA 1.317 53.351 52.037 -0.005 0.000 0.628 246 A CB 0.038 18.912 19.000 -0.210 0.000 0.816 246 A HN 0.759 nan 8.150 nan 0.000 0.444 247 M N -3.176 116.482 119.600 0.097 0.000 2.790 247 M HA 0.634 5.114 4.480 0.000 0.000 0.272 247 M C -2.127 174.229 176.300 0.094 0.000 1.168 247 M CA -0.605 54.800 55.300 0.176 0.000 0.829 247 M CB 1.365 34.131 32.600 0.276 0.000 1.675 247 M HN -0.113 nan 8.290 nan 0.000 0.505 248 I N 2.092 122.714 120.570 0.086 0.000 2.389 248 I HA 0.496 4.666 4.170 0.000 0.000 0.288 248 I C -0.945 175.178 176.117 0.010 0.000 0.999 248 I CA -1.106 60.226 61.300 0.054 0.000 1.129 248 I CB 2.167 40.200 38.000 0.055 0.000 1.288 248 I HN 0.474 nan 8.210 nan 0.000 0.444 249 V N 6.377 126.292 119.914 0.002 0.000 2.334 249 V HA 0.513 4.633 4.120 0.000 0.000 0.267 249 V C 0.735 176.846 176.094 0.028 0.000 1.040 249 V CA -0.154 62.110 62.300 -0.061 0.000 0.866 249 V CB 0.763 32.572 31.823 -0.023 0.000 1.019 249 V HN 0.916 nan 8.190 nan 0.000 0.468 250 G N 2.964 111.777 108.800 0.023 0.000 2.795 250 G HA2 0.910 4.870 3.960 0.000 0.000 0.267 250 G HA3 0.910 4.870 3.960 0.000 0.000 0.267 250 G C -0.066 174.894 174.900 0.101 0.000 1.362 250 G CA -0.160 44.978 45.100 0.064 0.000 1.048 250 G HN 1.072 nan 8.290 nan 0.000 0.547 251 G N -3.542 105.289 108.800 0.053 0.000 2.428 251 G HA2 0.506 4.466 3.960 0.000 0.000 0.305 251 G HA3 0.506 4.466 3.960 0.000 0.000 0.305 251 G C -0.046 174.809 174.900 -0.076 0.000 1.260 251 G CA 1.054 46.191 45.100 0.062 0.000 0.853 251 G HN 1.683 nan 8.290 nan 0.000 0.480 252 H N -1.356 117.555 119.070 -0.265 0.000 4.844 252 H HA -0.323 4.233 4.556 0.000 0.000 0.071 252 H C 2.273 177.615 175.328 0.024 0.000 0.589 252 H CA 3.788 59.666 56.048 -0.282 0.000 1.006 252 H CB -1.440 27.929 29.762 -0.655 0.000 0.443 252 H HN 1.178 nan 8.280 nan 0.000 0.779 253 S N 1.329 116.968 115.700 -0.102 0.000 2.453 253 S HA -0.011 4.459 4.470 0.000 0.000 0.231 253 S C 0.766 175.352 174.600 -0.024 0.000 1.005 253 S CA 0.986 59.106 58.200 -0.133 0.000 0.949 253 S CB -0.043 62.997 63.200 -0.267 0.000 0.774 253 S HN 0.707 nan 8.310 nan 0.000 0.510 254 Q N 1.451 121.274 119.800 0.039 0.000 2.455 254 Q HA -0.110 4.230 4.340 0.000 0.000 0.343 254 Q C -1.473 174.578 176.000 0.086 0.000 1.458 254 Q CA 0.687 56.560 55.803 0.118 0.000 0.923 254 Q CB -1.585 27.230 28.738 0.127 0.000 1.149 254 Q HN 0.656 nan 8.270 nan 0.000 0.357 255 D N 0.902 121.295 120.400 -0.013 0.000 2.732 255 D HA 0.396 5.036 4.640 0.000 0.000 0.229 255 D C -2.679 173.486 176.300 -0.224 0.000 1.152 255 D CA -1.500 52.372 54.000 -0.214 0.000 0.854 255 D CB 2.288 42.979 40.800 -0.182 0.000 1.590 255 D HN -0.075 nan 8.370 nan 0.000 0.468 256 P HA 0.150 nan 4.420 nan 0.000 0.292 256 P C -0.105 176.937 177.300 -0.429 0.000 1.326 256 P CA -0.470 62.392 63.100 -0.397 0.000 0.787 256 P CB 1.071 32.427 31.700 -0.573 0.000 0.903 257 V N 5.045 124.742 119.914 -0.363 0.000 2.313 257 V HA 0.083 4.203 4.120 0.000 0.000 0.252 257 V C 0.201 176.051 176.094 -0.406 0.000 1.112 257 V CA 0.283 62.320 62.300 -0.437 0.000 0.984 257 V CB -0.611 30.922 31.823 -0.483 0.000 1.157 257 V HN 0.635 nan 8.190 nan 0.000 0.493 258 c N 6.589 124.946 118.600 -0.404 0.000 2.383 258 c HA 0.568 5.138 4.570 0.000 0.000 0.330 258 c C 0.144 174.119 174.090 -0.191 0.000 1.168 258 c CA -1.212 54.922 56.329 -0.326 0.000 1.374 258 c CB 0.922 43.102 42.510 -0.550 0.000 2.014 258 c HN 0.628 nan 8.230 nan 0.000 0.439 259 M N 2.333 121.858 119.600 -0.124 0.000 2.211 259 M HA 0.292 4.772 4.480 0.000 0.000 0.356 259 M C 1.010 177.295 176.300 -0.025 0.000 1.216 259 M CA -0.350 54.910 55.300 -0.066 0.000 1.134 259 M CB 0.379 32.956 32.600 -0.039 0.000 1.564 259 M HN 0.826 nan 8.290 nan 0.000 0.463 260 A N 2.327 125.140 122.820 -0.012 0.000 1.997 260 A HA 0.625 4.946 4.320 0.000 0.000 0.212 260 A C 0.846 178.433 177.584 0.004 0.000 1.178 260 A CA 1.032 53.070 52.037 0.003 0.000 0.698 260 A CB 0.223 19.227 19.000 0.005 0.000 0.842 260 A HN 0.858 nan 8.150 nan 0.000 0.458 261 A N -0.910 121.912 122.820 0.003 0.000 2.599 261 A HA 0.573 4.893 4.320 0.000 0.000 0.290 261 A C -1.097 176.490 177.584 0.006 0.000 1.101 261 A CA -0.646 51.394 52.037 0.005 0.000 0.674 261 A CB 0.241 19.244 19.000 0.004 0.000 1.277 261 A HN 0.183 nan 8.150 nan 0.000 0.419 262 E N 1.671 121.874 120.200 0.004 0.000 2.465 262 E HA 0.088 4.438 4.350 0.000 0.000 0.260 262 E C -0.215 176.391 176.600 0.010 0.000 0.980 262 E CA 0.380 56.782 56.400 0.003 0.000 0.927 262 E CB 0.030 29.727 29.700 -0.005 0.000 0.934 262 E HN 0.547 nan 8.360 nan 0.000 0.459 263 N N 2.278 120.992 118.700 0.023 0.000 2.741 263 N HA -0.206 4.535 4.740 0.000 0.000 0.251 263 N C -0.717 174.822 175.510 0.049 0.000 1.112 263 N CA 1.189 54.263 53.050 0.039 0.000 0.750 263 N CB -0.602 37.894 38.487 0.015 0.000 1.119 263 N HN 0.452 nan 8.380 nan 0.000 0.561 264 K N 1.037 121.461 120.400 0.041 0.000 2.578 264 K HA 0.250 4.570 4.320 0.000 0.000 0.250 264 K C -0.531 176.081 176.600 0.020 0.000 0.955 264 K CA -0.459 55.849 56.287 0.036 0.000 0.825 264 K CB 1.447 33.958 32.500 0.018 0.000 1.151 264 K HN -0.056 nan 8.250 nan 0.000 0.432 265 K N 2.289 122.701 120.400 0.021 0.000 2.202 265 K HA 0.108 4.429 4.320 0.000 0.000 0.264 265 K C 0.107 176.690 176.600 -0.028 0.000 1.010 265 K CA -0.257 56.005 56.287 -0.042 0.000 0.940 265 K CB 0.813 33.265 32.500 -0.079 0.000 0.983 265 K HN 0.509 nan 8.250 nan 0.000 0.475 266 Q N 0.780 120.559 119.800 -0.035 0.000 2.421 266 Q HA 0.106 4.446 4.340 0.000 0.000 0.255 266 Q C -0.478 175.521 176.000 -0.001 0.000 1.013 266 Q CA -0.158 55.648 55.803 0.005 0.000 0.895 266 Q CB 0.858 29.633 28.738 0.062 0.000 1.271 266 Q HN 0.228 nan 8.270 nan 0.000 0.460 267 V N 2.274 122.192 119.914 0.007 0.000 2.483 267 V HA 0.098 4.218 4.120 0.000 0.000 0.295 267 V C -0.301 175.797 176.094 0.007 0.000 1.035 267 V CA -0.509 61.790 62.300 -0.003 0.000 0.896 267 V CB 1.653 33.472 31.823 -0.005 0.000 0.986 267 V HN 0.873 nan 8.190 nan 0.000 0.447 268 D N 1.897 122.300 120.400 0.004 0.000 2.716 268 D HA -0.220 4.420 4.640 0.000 0.000 0.239 268 D C -0.308 175.999 176.300 0.011 0.000 1.125 268 D CA 0.603 54.606 54.000 0.005 0.000 0.681 268 D CB -0.744 40.051 40.800 -0.007 0.000 1.070 268 D HN 0.664 nan 8.370 nan 0.000 0.432 269 Y N 0.328 120.579 120.300 -0.082 0.000 2.712 269 Y HA 0.202 4.753 4.550 0.000 0.000 0.333 269 Y C -0.066 175.794 175.900 -0.068 0.000 1.225 269 Y CA -0.019 58.026 58.100 -0.092 0.000 1.499 269 Y CB 0.680 39.053 38.460 -0.145 0.000 1.288 269 Y HN -0.045 nan 8.280 nan 0.000 0.575 270 V N 9.351 128.718 119.914 -0.912 0.000 2.370 270 V HA 0.286 4.406 4.120 0.000 0.000 0.279 270 V C -2.103 173.361 176.094 -1.050 0.000 1.029 270 V CA -2.187 59.684 62.300 -0.716 0.000 0.870 270 V CB 1.080 32.680 31.823 -0.371 0.000 0.984 270 V HN 0.755 nan 8.190 nan 0.000 0.451 271 P HA 0.170 nan 4.420 nan 0.000 0.264 271 P C 1.041 178.003 177.300 -0.564 0.000 1.183 271 P CA 1.499 64.230 63.100 -0.615 0.000 0.763 271 P CB 0.553 31.688 31.700 -0.942 0.000 0.807 272 G N 1.299 109.984 108.800 -0.192 0.000 2.217 272 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 272 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 272 G C 0.392 175.252 174.900 -0.067 0.000 0.990 272 G CA 0.406 45.455 45.100 -0.084 0.000 0.627 272 G HN 0.810 nan 8.290 nan 0.000 0.522 273 T N -0.549 113.924 114.554 -0.135 0.000 2.881 273 T HA 0.657 5.008 4.350 0.000 0.000 0.278 273 T C -2.317 172.427 174.700 0.073 0.000 0.982 273 T CA -1.402 60.664 62.100 -0.058 0.000 0.989 273 T CB 1.957 70.749 68.868 -0.126 0.000 1.058 273 T HN 0.078 nan 8.240 nan 0.000 0.529 274 P HA 0.294 nan 4.420 nan 0.000 0.267 274 P C -0.890 176.496 177.300 0.143 0.000 1.200 274 P CA -0.486 62.660 63.100 0.076 0.000 0.772 274 P CB 0.255 31.978 31.700 0.039 0.000 0.855 275 c N 4.168 122.816 118.600 0.079 0.000 2.383 275 c HA 0.513 5.083 4.570 0.000 0.000 0.330 275 c C -0.399 173.723 174.090 0.054 0.000 1.168 275 c CA -0.749 55.584 56.329 0.006 0.000 1.374 275 c CB -0.460 41.983 42.510 -0.111 0.000 2.014 275 c HN 0.485 nan 8.230 nan 0.000 0.439 276 K N 8.787 129.180 120.400 -0.012 0.000 2.264 276 K HA 0.557 4.877 4.320 0.000 0.000 0.277 276 K C -2.380 174.160 176.600 -0.100 0.000 1.067 276 K CA -1.747 54.529 56.287 -0.017 0.000 0.900 276 K CB 0.927 33.432 32.500 0.009 0.000 1.124 276 K HN 0.532 nan 8.250 nan 0.000 0.469 277 P HA 0.065 nan 4.420 nan 0.000 0.274 277 P C -0.682 176.610 177.300 -0.013 0.000 1.237 277 P CA -0.314 62.603 63.100 -0.305 0.000 0.793 277 P CB 0.727 32.009 31.700 -0.697 0.000 0.977 278 D N 0.433 120.800 120.400 -0.054 0.000 2.362 278 D HA 0.120 4.760 4.640 0.000 0.000 0.242 278 D C -0.535 175.806 176.300 0.069 0.000 1.132 278 D CA 0.364 54.376 54.000 0.020 0.000 0.907 278 D CB 0.469 41.303 40.800 0.058 0.000 1.195 278 D HN 0.251 nan 8.370 nan 0.000 0.429 279 Q N 1.614 121.372 119.800 -0.070 0.000 2.271 279 Q HA 0.279 4.619 4.340 0.000 0.000 0.268 279 Q C -1.516 174.360 176.000 -0.207 0.000 1.021 279 Q CA -0.805 54.814 55.803 -0.308 0.000 0.802 279 Q CB 1.298 29.556 28.738 -0.799 0.000 1.282 279 Q HN 0.348 nan 8.270 nan 0.000 0.431 280 Q N 2.501 122.196 119.800 -0.175 0.000 2.323 280 Q HA 0.229 4.569 4.340 0.000 0.000 0.271 280 Q C -0.674 175.253 176.000 -0.121 0.000 1.048 280 Q CA -0.572 55.164 55.803 -0.113 0.000 0.792 280 Q CB 1.778 30.485 28.738 -0.052 0.000 1.280 280 Q HN 0.864 nan 8.270 nan 0.000 0.441 281 N N 1.268 119.904 118.700 -0.107 0.000 2.716 281 N HA -0.273 4.467 4.740 0.000 0.000 0.250 281 N C 0.627 176.066 175.510 -0.117 0.000 1.033 281 N CA 2.014 55.010 53.050 -0.090 0.000 0.727 281 N CB -0.976 37.477 38.487 -0.056 0.000 0.950 281 N HN 1.080 nan 8.380 nan 0.000 0.541 282 G N -1.708 106.981 108.800 -0.185 0.000 2.184 282 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 282 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 282 G C 0.189 174.925 174.900 -0.274 0.000 0.975 282 G CA 0.474 45.438 45.100 -0.227 0.000 0.642 282 G HN 0.572 nan 8.290 nan 0.000 0.536 283 I N 0.257 120.689 120.570 -0.230 0.000 2.339 283 I HA 0.435 4.606 4.170 0.000 0.000 0.290 283 I C 0.547 176.565 176.117 -0.165 0.000 0.994 283 I CA -1.112 60.101 61.300 -0.145 0.000 1.191 283 I CB 0.658 38.632 38.000 -0.044 0.000 1.343 283 I HN 0.122 nan 8.210 nan 0.000 0.458 284 W N 6.816 128.131 121.300 0.026 0.000 2.150 284 W HA 0.468 5.128 4.660 0.000 0.000 0.341 284 W C -0.126 176.368 176.519 -0.042 0.000 1.276 284 W CA -0.065 57.273 57.345 -0.012 0.000 1.238 284 W CB 0.388 29.862 29.460 0.022 0.000 1.128 284 W HN 0.218 nan 8.180 nan 0.000 0.581 285 I N 3.255 123.924 120.570 0.166 0.000 2.534 285 I HA 0.396 4.567 4.170 0.000 0.000 0.288 285 I C -0.494 175.577 176.117 -0.077 0.000 1.077 285 I CA -1.215 60.119 61.300 0.056 0.000 1.051 285 I CB 1.234 39.299 38.000 0.110 0.000 1.234 285 I HN 0.172 nan 8.210 nan 0.000 0.425 286 V N 2.507 122.332 119.914 -0.148 0.000 3.040 286 V HA 0.752 4.872 4.120 0.000 0.000 0.312 286 V C -1.012 175.003 176.094 -0.132 0.000 1.115 286 V CA -0.494 61.654 62.300 -0.252 0.000 0.998 286 V CB 2.052 33.614 31.823 -0.435 0.000 1.042 286 V HN 0.901 nan 8.190 nan 0.000 0.433 287 Q N 1.141 120.949 119.800 0.013 0.000 2.352 287 Q HA 0.701 5.041 4.340 0.000 0.000 0.270 287 Q C -0.842 175.277 176.000 0.198 0.000 1.006 287 Q CA -0.140 55.737 55.803 0.125 0.000 0.880 287 Q CB 2.280 31.022 28.738 0.007 0.000 1.392 287 Q HN 1.340 nan 8.270 nan 0.000 0.401 288 A N 3.144 126.112 122.820 0.246 0.000 2.842 288 A HA 0.256 4.577 4.320 0.000 0.000 0.298 288 A C 0.348 178.086 177.584 0.257 0.000 1.293 288 A CA 0.781 52.903 52.037 0.141 0.000 0.959 288 A CB -0.653 18.353 19.000 0.010 0.000 1.119 288 A HN 1.135 nan 8.150 nan 0.000 0.564 289 H N 0.202 119.301 119.070 0.048 0.000 1.456 289 H HA -0.297 4.260 4.556 0.000 0.000 0.090 289 H C 0.345 175.659 175.328 -0.022 0.000 0.611 289 H CA 2.019 58.084 56.048 0.027 0.000 1.901 289 H CB -0.898 28.948 29.762 0.141 0.000 2.256 289 H HN 0.695 nan 8.280 nan 0.000 0.961 290 E N -1.066 119.038 120.200 -0.160 0.000 2.432 290 E HA 0.114 4.465 4.350 0.000 0.000 0.279 290 E C -0.877 175.497 176.600 -0.376 0.000 1.099 290 E CA -0.231 55.984 56.400 -0.309 0.000 0.859 290 E CB 0.493 29.760 29.700 -0.722 0.000 1.402 290 E HN 0.482 nan 8.360 nan 0.000 0.451 291 W N 0.312 121.374 121.300 -0.396 0.000 6.105 291 W HA -0.193 4.467 4.660 0.000 0.000 0.377 291 W C 1.104 177.222 176.519 -0.669 0.000 1.366 291 W CA 2.012 58.912 57.345 -0.742 0.000 1.011 291 W CB -2.382 26.212 29.460 -1.443 0.000 2.481 291 W HN 1.486 nan 8.180 nan 0.000 1.597 292 G N -1.368 107.387 108.800 -0.076 0.000 2.155 292 G HA2 -0.439 3.521 3.960 0.000 0.000 0.257 292 G HA3 -0.439 3.521 3.960 0.000 0.000 0.257 292 G C 1.375 176.215 174.900 -0.099 0.000 0.983 292 G CA 0.789 45.892 45.100 0.004 0.000 0.676 292 G HN 0.437 nan 8.290 nan 0.000 0.528 293 K N -1.496 118.736 120.400 -0.281 0.000 2.147 293 K HA 0.087 4.407 4.320 0.000 0.000 0.205 293 K C 0.418 176.718 176.600 -0.499 0.000 1.049 293 K CA 1.195 57.261 56.287 -0.369 0.000 0.936 293 K CB 0.005 32.157 32.500 -0.579 0.000 0.722 293 K HN 0.592 nan 8.250 nan 0.000 0.446 294 Y N -1.809 118.481 120.300 -0.018 0.000 2.588 294 Y HA 0.373 4.923 4.550 0.000 0.000 0.343 294 Y C -0.738 175.113 175.900 -0.082 0.000 1.065 294 Y CA -1.328 56.751 58.100 -0.034 0.000 1.038 294 Y CB 1.693 40.128 38.460 -0.042 0.000 1.297 294 Y HN -0.463 nan 8.280 nan 0.000 0.467 295 V N 1.891 121.837 119.914 0.054 0.000 2.407 295 V HA 0.622 4.742 4.120 0.000 0.000 0.291 295 V C 0.269 176.227 176.094 -0.227 0.000 1.018 295 V CA -0.802 61.439 62.300 -0.099 0.000 0.842 295 V CB 1.275 33.042 31.823 -0.093 0.000 0.996 295 V HN 0.941 nan 8.190 nan 0.000 0.426 296 G N 3.782 112.265 108.800 -0.529 0.000 2.467 296 G HA2 0.528 4.488 3.960 0.000 0.000 0.257 296 G HA3 0.528 4.488 3.960 0.000 0.000 0.257 296 G C -0.317 174.364 174.900 -0.365 0.000 1.227 296 G CA -0.398 44.347 45.100 -0.591 0.000 0.835 296 G HN 0.682 nan 8.290 nan 0.000 0.556 297 R N 1.049 121.291 120.500 -0.429 0.000 2.500 297 R HA 0.542 4.882 4.340 0.000 0.000 0.299 297 R C -0.828 175.279 176.300 -0.322 0.000 1.038 297 R CA -0.617 55.319 56.100 -0.273 0.000 0.903 297 R CB 1.205 31.353 30.300 -0.253 0.000 1.177 297 R HN 0.613 nan 8.270 nan 0.000 0.455 298 A N 4.233 127.025 122.820 -0.047 0.000 2.258 298 A HA 0.357 4.677 4.320 0.000 0.000 0.316 298 A C -1.024 176.419 177.584 -0.235 0.000 1.279 298 A CA -0.723 51.263 52.037 -0.085 0.000 0.876 298 A CB 0.794 19.818 19.000 0.040 0.000 1.170 298 A HN 0.711 nan 8.150 nan 0.000 0.520 299 D N 2.430 122.616 120.400 -0.357 0.000 2.329 299 D HA 0.492 5.132 4.640 0.000 0.000 0.232 299 D C -0.965 175.118 176.300 -0.361 0.000 1.088 299 D CA 0.574 54.431 54.000 -0.237 0.000 0.835 299 D CB 0.903 41.604 40.800 -0.165 0.000 1.078 299 D HN 0.330 nan 8.370 nan 0.000 0.495 300 F N 0.917 120.855 119.950 -0.020 0.000 2.507 300 F HA 0.330 4.857 4.527 0.000 0.000 0.327 300 F C 0.944 176.776 175.800 0.053 0.000 1.068 300 F CA -0.724 57.284 58.000 0.013 0.000 0.965 300 F CB 1.772 40.797 39.000 0.041 0.000 1.192 300 F HN 0.008 nan 8.300 nan 0.000 0.476 301 E N 1.891 122.276 120.200 0.308 0.000 2.248 301 E HA 0.350 4.701 4.350 0.000 0.000 0.267 301 E C -1.771 175.006 176.600 0.295 0.000 0.877 301 E CA -0.793 55.749 56.400 0.238 0.000 0.759 301 E CB 3.022 32.800 29.700 0.130 0.000 1.182 301 E HN 0.419 nan 8.360 nan 0.000 0.418 302 F N 2.713 122.741 119.950 0.129 0.000 2.507 302 F HA 0.538 5.065 4.527 0.000 0.000 0.325 302 F C -0.843 175.011 175.800 0.089 0.000 1.116 302 F CA -0.647 57.403 58.000 0.083 0.000 0.930 302 F CB 1.345 40.370 39.000 0.042 0.000 1.146 302 F HN 0.332 nan 8.300 nan 0.000 0.447 303 R N 4.907 125.194 120.500 -0.355 0.000 2.523 303 R HA 0.254 4.595 4.340 0.000 0.000 0.278 303 R C -0.910 175.061 176.300 -0.549 0.000 1.150 303 R CA -0.483 55.453 56.100 -0.273 0.000 0.987 303 R CB 0.749 30.985 30.300 -0.108 0.000 1.232 303 R HN 0.821 nan 8.270 nan 0.000 0.424 304 N N 2.766 121.121 118.700 -0.575 0.000 2.716 304 N HA -0.225 4.515 4.740 0.000 0.000 0.250 304 N C 0.673 175.879 175.510 -0.507 0.000 1.033 304 N CA 1.944 54.751 53.050 -0.404 0.000 0.727 304 N CB -1.004 37.438 38.487 -0.076 0.000 0.950 304 N HN 1.104 nan 8.380 nan 0.000 0.541 305 G N -0.968 107.160 108.800 -1.118 0.000 2.320 305 G HA2 -0.355 3.605 3.960 0.000 0.000 0.242 305 G HA3 -0.355 3.605 3.960 0.000 0.000 0.242 305 G C -0.146 174.347 174.900 -0.678 0.000 1.033 305 G CA 0.567 45.239 45.100 -0.712 0.000 0.620 305 G HN 0.776 nan 8.290 nan 0.000 0.517 306 E N 0.892 120.743 120.200 -0.582 0.000 2.283 306 E HA 0.662 5.012 4.350 0.000 0.000 0.278 306 E C -0.158 176.270 176.600 -0.286 0.000 1.027 306 E CA -0.777 55.435 56.400 -0.314 0.000 0.843 306 E CB 1.198 30.804 29.700 -0.156 0.000 1.062 306 E HN 0.055 nan 8.360 nan 0.000 0.401 307 M N 3.191 122.765 119.600 -0.044 0.000 2.055 307 M HA 0.239 4.719 4.480 0.000 0.000 0.347 307 M C -0.967 175.499 176.300 0.277 0.000 1.123 307 M CA -0.590 54.801 55.300 0.152 0.000 1.035 307 M CB 0.637 33.325 32.600 0.147 0.000 1.484 307 M HN 0.513 nan 8.290 nan 0.000 0.428 308 K N 3.648 124.228 120.400 0.301 0.000 2.235 308 K HA 0.443 4.763 4.320 0.000 0.000 0.266 308 K C -0.424 176.355 176.600 0.299 0.000 0.980 308 K CA -0.411 56.050 56.287 0.289 0.000 0.849 308 K CB 2.327 34.916 32.500 0.148 0.000 1.098 308 K HN 0.631 nan 8.250 nan 0.000 0.445 309 M N 4.700 124.391 119.600 0.152 0.000 2.156 309 M HA 0.006 4.486 4.480 0.000 0.000 0.345 309 M C 0.806 176.934 176.300 -0.288 0.000 1.398 309 M CA -0.222 54.791 55.300 -0.478 0.000 1.148 309 M CB 0.709 32.671 32.600 -1.063 0.000 1.663 309 M HN 0.616 nan 8.290 nan 0.000 0.464 310 V N 2.251 122.019 119.914 -0.244 0.000 3.174 310 V HA 0.339 4.459 4.120 0.000 0.000 0.254 310 V C 0.192 176.185 176.094 -0.167 0.000 1.120 310 V CA 0.686 62.902 62.300 -0.140 0.000 1.114 310 V CB -0.441 31.340 31.823 -0.069 0.000 0.756 310 V HN 0.923 nan 8.190 nan 0.000 0.467 311 N N -1.256 117.296 118.700 -0.247 0.000 2.504 311 N HA 0.514 5.254 4.740 0.000 0.000 0.268 311 N C -2.029 173.335 175.510 -0.242 0.000 1.184 311 N CA -0.523 52.403 53.050 -0.207 0.000 0.875 311 N CB 2.353 40.745 38.487 -0.158 0.000 1.630 311 N HN 0.297 nan 8.380 nan 0.000 0.486 312 Y N 1.541 121.657 120.300 -0.307 0.000 2.513 312 Y HA 0.472 5.022 4.550 0.000 0.000 0.340 312 Y C -1.471 174.314 175.900 -0.191 0.000 1.055 312 Y CA -0.298 57.625 58.100 -0.295 0.000 1.020 312 Y CB 1.312 39.547 38.460 -0.374 0.000 1.301 312 Y HN 0.652 nan 8.280 nan 0.000 0.453 313 Q N 4.871 124.088 119.800 -0.971 0.000 2.575 313 Q HA 0.611 4.951 4.340 0.000 0.000 0.290 313 Q C -2.376 173.185 176.000 -0.732 0.000 0.963 313 Q CA -1.203 54.257 55.803 -0.572 0.000 0.783 313 Q CB 2.618 31.176 28.738 -0.300 0.000 1.467 313 Q HN 0.738 nan 8.270 nan 0.000 0.402 314 L N 2.010 123.011 121.223 -0.370 0.000 2.313 314 L HA 0.564 4.904 4.340 0.000 0.000 0.283 314 L C -0.789 176.040 176.870 -0.067 0.000 1.013 314 L CA -0.864 53.799 54.840 -0.295 0.000 0.816 314 L CB 1.581 43.355 42.059 -0.476 0.000 1.236 314 L HN 0.573 nan 8.230 nan 0.000 0.419 315 I N 5.177 125.745 120.570 -0.002 0.000 2.321 315 I HA 0.303 4.473 4.170 0.000 0.000 0.291 315 I C -2.187 174.044 176.117 0.190 0.000 0.998 315 I CA -2.054 59.279 61.300 0.056 0.000 1.227 315 I CB 1.464 39.446 38.000 -0.030 0.000 1.368 315 I HN 0.272 nan 8.210 nan 0.000 0.466 316 P HA 0.067 nan 4.420 nan 0.000 0.271 316 P C -0.504 176.797 177.300 0.000 0.000 1.216 316 P CA -0.175 62.958 63.100 0.054 0.000 0.771 316 P CB 0.731 32.458 31.700 0.045 0.000 0.864 317 V N 4.789 124.673 119.914 -0.050 0.000 2.247 317 V HA 0.140 4.260 4.120 0.000 0.000 0.262 317 V C 0.415 176.520 176.094 0.017 0.000 1.096 317 V CA -0.378 61.926 62.300 0.006 0.000 0.895 317 V CB -0.893 30.953 31.823 0.038 0.000 1.141 317 V HN 0.654 nan 8.190 nan 0.000 0.478 318 N N 2.385 121.093 118.700 0.013 0.000 2.721 318 N HA -0.177 4.563 4.740 0.000 0.000 0.249 318 N C -0.176 175.346 175.510 0.020 0.000 1.072 318 N CA 0.682 53.735 53.050 0.005 0.000 0.710 318 N CB -0.880 37.587 38.487 -0.032 0.000 0.993 318 N HN 0.602 nan 8.380 nan 0.000 0.547 319 L N -0.131 121.135 121.223 0.072 0.000 2.417 319 L HA 0.232 4.572 4.340 0.000 0.000 0.268 319 L C 0.962 177.966 176.870 0.224 0.000 1.158 319 L CA 0.295 55.217 54.840 0.137 0.000 0.819 319 L CB 0.612 42.730 42.059 0.098 0.000 1.112 319 L HN -0.030 nan 8.230 nan 0.000 0.458 320 K N 2.099 122.576 120.400 0.129 0.000 2.435 320 K HA 0.500 4.821 4.320 0.000 0.000 0.251 320 K C -1.178 175.314 176.600 -0.180 0.000 0.954 320 K CA -1.015 55.214 56.287 -0.096 0.000 0.820 320 K CB 2.778 35.210 32.500 -0.114 0.000 1.292 320 K HN 0.471 nan 8.250 nan 0.000 0.436 321 K N 0.742 120.850 120.400 -0.486 0.000 2.238 321 K HA 0.461 4.781 4.320 0.000 0.000 0.239 321 K C -0.902 175.519 176.600 -0.298 0.000 0.987 321 K CA -1.061 54.996 56.287 -0.384 0.000 0.857 321 K CB 1.590 33.740 32.500 -0.584 0.000 1.154 321 K HN 0.231 nan 8.250 nan 0.000 0.439 322 K N 1.002 121.265 120.400 -0.228 0.000 2.183 322 K HA 0.323 4.643 4.320 0.000 0.000 0.274 322 K C -1.189 175.266 176.600 -0.243 0.000 1.009 322 K CA -0.812 55.343 56.287 -0.221 0.000 0.888 322 K CB 1.947 34.342 32.500 -0.175 0.000 1.078 322 K HN 0.352 nan 8.250 nan 0.000 0.459 323 V N 2.449 122.189 119.914 -0.289 0.000 2.628 323 V HA 0.434 4.554 4.120 0.000 0.000 0.306 323 V C -0.962 174.876 176.094 -0.427 0.000 1.045 323 V CA -0.252 61.808 62.300 -0.400 0.000 0.905 323 V CB 2.024 33.537 31.823 -0.518 0.000 0.997 323 V HN 0.827 nan 8.190 nan 0.000 0.436 324 T N 6.405 120.705 114.554 -0.423 0.000 2.841 324 T HA 0.533 4.883 4.350 0.000 0.000 0.285 324 T C -1.073 173.455 174.700 -0.286 0.000 0.991 324 T CA -0.302 61.626 62.100 -0.287 0.000 0.966 324 T CB 0.462 69.249 68.868 -0.136 0.000 0.962 324 T HN 0.648 nan 8.240 nan 0.000 0.438 325 W N 3.176 124.457 121.300 -0.032 0.000 2.303 325 W HA 0.324 4.984 4.660 0.000 0.000 0.334 325 W C 1.844 178.350 176.519 -0.021 0.000 1.197 325 W CA -0.761 56.568 57.345 -0.026 0.000 1.262 325 W CB 0.774 30.219 29.460 -0.025 0.000 1.153 325 W HN 0.800 nan 8.180 nan 0.000 0.596 326 E N 0.264 120.620 120.200 0.260 0.000 2.209 326 E HA -0.304 4.047 4.350 0.000 0.000 0.196 326 E C 1.250 177.914 176.600 0.107 0.000 0.993 326 E CA 1.622 58.102 56.400 0.134 0.000 0.819 326 E CB -0.343 29.421 29.700 0.107 0.000 0.745 326 E HN 0.595 nan 8.360 nan 0.000 0.477 327 D N 0.455 120.930 120.400 0.125 0.000 2.363 327 D HA -0.043 4.597 4.640 0.000 0.000 0.226 327 D C 1.390 177.737 176.300 0.079 0.000 1.020 327 D CA 0.975 55.017 54.000 0.071 0.000 0.892 327 D CB 0.229 41.048 40.800 0.032 0.000 0.900 327 D HN 0.393 nan 8.370 nan 0.000 0.531 328 G N 0.884 109.748 108.800 0.105 0.000 2.253 328 G HA2 -0.318 3.642 3.960 0.000 0.000 0.251 328 G HA3 -0.318 3.642 3.960 0.000 0.000 0.251 328 G C 0.328 175.285 174.900 0.094 0.000 0.998 328 G CA 0.343 45.491 45.100 0.079 0.000 0.621 328 G HN 0.590 nan 8.290 nan 0.000 0.524 329 K N 1.383 121.869 120.400 0.144 0.000 2.355 329 K HA 0.493 4.814 4.320 0.000 0.000 0.270 329 K C 0.422 177.140 176.600 0.196 0.000 1.003 329 K CA 0.591 56.975 56.287 0.160 0.000 0.957 329 K CB 0.411 33.016 32.500 0.175 0.000 0.939 329 K HN 0.668 nan 8.250 nan 0.000 0.482 330 S N 1.800 117.566 115.700 0.110 0.000 2.569 330 S HA 0.497 4.968 4.470 0.000 0.000 0.280 330 S C -1.333 173.273 174.600 0.011 0.000 1.111 330 S CA -0.938 57.268 58.200 0.010 0.000 0.887 330 S CB 1.829 65.000 63.200 -0.047 0.000 1.095 330 S HN 0.716 nan 8.310 nan 0.000 0.476 331 E N 0.872 121.037 120.200 -0.057 0.000 2.433 331 E HA 0.533 4.883 4.350 0.000 0.000 0.278 331 E C -1.315 175.206 176.600 -0.133 0.000 0.976 331 E CA -1.367 55.005 56.400 -0.047 0.000 0.793 331 E CB 1.162 30.894 29.700 0.054 0.000 1.311 331 E HN 0.458 nan 8.360 nan 0.000 0.460 332 R N 1.076 121.494 120.500 -0.137 0.000 2.221 332 R HA 0.424 4.764 4.340 0.000 0.000 0.327 332 R C -0.860 175.350 176.300 -0.150 0.000 1.033 332 R CA -0.700 55.288 56.100 -0.187 0.000 0.887 332 R CB 1.342 31.510 30.300 -0.221 0.000 1.057 332 R HN 0.439 nan 8.270 nan 0.000 0.455 333 V N 5.506 125.299 119.914 -0.203 0.000 2.540 333 V HA 0.343 4.463 4.120 0.000 0.000 0.302 333 V C -0.070 175.868 176.094 -0.259 0.000 1.035 333 V CA -1.009 61.176 62.300 -0.191 0.000 0.873 333 V CB 1.759 33.466 31.823 -0.193 0.000 0.992 333 V HN 0.673 nan 8.190 nan 0.000 0.428 334 L N 6.305 127.430 121.223 -0.164 0.000 2.525 334 L HA 0.088 4.428 4.340 0.000 0.000 0.278 334 L C 0.607 177.388 176.870 -0.148 0.000 1.218 334 L CA 0.501 55.271 54.840 -0.118 0.000 0.878 334 L CB 0.217 42.250 42.059 -0.043 0.000 1.127 334 L HN 0.778 nan 8.230 nan 0.000 0.492 335 Y N 0.523 120.797 120.300 -0.043 0.000 2.314 335 Y HA -0.079 4.471 4.550 0.000 0.000 0.293 335 Y C 1.490 177.373 175.900 -0.029 0.000 1.129 335 Y CA 0.874 58.950 58.100 -0.039 0.000 1.201 335 Y CB 0.127 38.568 38.460 -0.031 0.000 0.999 335 Y HN 0.712 nan 8.280 nan 0.000 0.541 336 T N -4.087 110.549 114.554 0.137 0.000 2.865 336 T HA 0.470 4.820 4.350 0.000 0.000 0.294 336 T C -2.966 171.754 174.700 0.034 0.000 1.119 336 T CA -2.505 59.639 62.100 0.073 0.000 1.007 336 T CB 1.710 70.621 68.868 0.072 0.000 1.225 336 T HN -0.414 nan 8.240 nan 0.000 0.515 337 P HA 0.114 nan 4.420 nan 0.000 0.261 337 P C -0.071 177.230 177.300 0.002 0.000 1.173 337 P CA 0.089 63.191 63.100 0.004 0.000 0.760 337 P CB 0.201 31.901 31.700 0.001 0.000 0.783 338 E N 2.962 123.159 120.200 -0.006 0.000 2.481 338 E HA 0.001 4.352 4.350 0.000 0.000 0.263 338 E C -0.592 176.001 176.600 -0.013 0.000 0.992 338 E CA 0.031 56.425 56.400 -0.011 0.000 0.938 338 E CB 0.176 29.866 29.700 -0.017 0.000 0.933 338 E HN 0.324 nan 8.360 nan 0.000 0.453 339 I N 3.875 124.435 120.570 -0.017 0.000 2.339 339 I HA 0.278 4.448 4.170 0.000 0.000 0.290 339 I C 0.240 176.339 176.117 -0.029 0.000 0.994 339 I CA -0.700 60.588 61.300 -0.019 0.000 1.191 339 I CB 1.479 39.470 38.000 -0.016 0.000 1.343 339 I HN 0.573 nan 8.210 nan 0.000 0.458 340 A N 6.256 129.059 122.820 -0.027 0.000 2.462 340 A HA 0.189 4.509 4.320 0.000 0.000 0.243 340 A C 0.198 177.757 177.584 -0.042 0.000 1.076 340 A CA -0.228 51.789 52.037 -0.033 0.000 0.773 340 A CB 0.072 19.057 19.000 -0.024 0.000 1.010 340 A HN 0.732 nan 8.150 nan 0.000 0.493 341 E N 1.912 122.076 120.200 -0.060 0.000 2.290 341 E HA 0.003 4.353 4.350 0.000 0.000 0.277 341 E C -0.112 176.458 176.600 -0.049 0.000 1.035 341 E CA -0.392 55.962 56.400 -0.077 0.000 0.873 341 E CB 0.638 30.259 29.700 -0.132 0.000 1.029 341 E HN 0.667 nan 8.360 nan 0.000 0.419 342 N N 3.118 121.797 118.700 -0.035 0.000 2.475 342 N HA -0.080 4.660 4.740 0.000 0.000 0.267 342 N C 0.593 176.098 175.510 -0.008 0.000 1.169 342 N CA 0.027 53.069 53.050 -0.014 0.000 0.947 342 N CB 0.905 39.392 38.487 -0.001 0.000 1.061 342 N HN 0.418 nan 8.380 nan 0.000 0.466 343 Q N 2.565 122.366 119.800 0.002 0.000 2.167 343 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 343 Q C 1.553 177.573 176.000 0.032 0.000 0.970 343 Q CA 1.178 56.990 55.803 0.014 0.000 0.855 343 Q CB -0.218 28.529 28.738 0.015 0.000 0.911 343 Q HN 0.770 nan 8.270 nan 0.000 0.438 344 Q N -0.158 119.661 119.800 0.032 0.000 2.124 344 Q HA -0.167 4.174 4.340 0.000 0.000 0.202 344 Q C 1.983 178.018 176.000 0.059 0.000 0.977 344 Q CA 1.372 57.200 55.803 0.043 0.000 0.850 344 Q CB 0.026 28.787 28.738 0.037 0.000 0.901 344 Q HN 0.250 nan 8.270 nan 0.000 0.429 345 M N 0.251 119.883 119.600 0.053 0.000 2.099 345 M HA -0.124 4.357 4.480 0.000 0.000 0.262 345 M C 1.730 178.092 176.300 0.104 0.000 1.067 345 M CA 1.301 56.645 55.300 0.073 0.000 1.124 345 M CB -0.214 32.418 32.600 0.052 0.000 1.353 345 M HN 0.257 nan 8.290 nan 0.000 0.410 346 I N -0.314 120.298 120.570 0.069 0.000 2.208 346 I HA -0.276 3.894 4.170 0.000 0.000 0.245 346 I C 2.258 178.491 176.117 0.193 0.000 1.097 346 I CA 1.406 62.774 61.300 0.114 0.000 1.363 346 I CB -1.570 36.455 38.000 0.041 0.000 1.051 346 I HN 0.314 nan 8.210 nan 0.000 0.413 347 S N 0.807 116.580 115.700 0.123 0.000 2.382 347 S HA -0.165 4.305 4.470 0.000 0.000 0.228 347 S C 1.927 176.591 174.600 0.107 0.000 1.027 347 S CA 1.122 59.383 58.200 0.102 0.000 0.991 347 S CB -0.371 62.867 63.200 0.064 0.000 0.823 347 S HN 0.371 nan 8.310 nan 0.000 0.469 348 L N 1.485 122.783 121.223 0.126 0.000 2.056 348 L HA 0.096 4.437 4.340 0.000 0.000 0.207 348 L C 1.767 178.780 176.870 0.239 0.000 1.078 348 L CA 1.688 56.615 54.840 0.145 0.000 0.749 348 L CB -0.443 41.695 42.059 0.132 0.000 0.901 348 L HN 0.270 nan 8.230 nan 0.000 0.433 349 L N -1.653 119.753 121.223 0.305 0.000 2.270 349 L HA -0.001 4.339 4.340 0.000 0.000 0.210 349 L C 2.412 179.535 176.870 0.421 0.000 1.104 349 L CA 0.524 55.630 54.840 0.444 0.000 0.804 349 L CB -0.660 41.758 42.059 0.597 0.000 0.937 349 L HN 0.144 nan 8.230 nan 0.000 0.450 350 S N 0.775 116.688 115.700 0.354 0.000 2.368 350 S HA -0.147 4.324 4.470 0.000 0.000 0.226 350 S C -0.400 174.177 174.600 -0.039 0.000 1.044 350 S CA 2.012 60.309 58.200 0.162 0.000 1.062 350 S CB -1.118 62.178 63.200 0.160 0.000 0.931 350 S HN 0.315 nan 8.310 nan 0.000 0.440 351 P HA -0.062 nan 4.420 nan 0.000 0.215 351 P C 0.980 178.101 177.300 -0.298 0.000 1.153 351 P CA 1.088 64.022 63.100 -0.278 0.000 0.853 351 P CB -0.157 31.269 31.700 -0.456 0.000 0.788 352 F N -0.301 119.572 119.950 -0.128 0.000 2.146 352 F HA -0.132 4.395 4.527 0.000 0.000 0.298 352 F C 2.667 178.403 175.800 -0.108 0.000 1.096 352 F CA 1.276 59.169 58.000 -0.179 0.000 1.275 352 F CB -1.425 37.346 39.000 -0.381 0.000 1.008 352 F HN -0.079 nan 8.300 nan 0.000 0.480 353 Q N 0.601 120.449 119.800 0.080 0.000 2.170 353 Q HA -0.133 4.208 4.340 0.000 0.000 0.203 353 Q C 1.427 177.288 176.000 -0.232 0.000 0.976 353 Q CA 1.714 57.434 55.803 -0.138 0.000 0.858 353 Q CB -0.359 27.873 28.738 -0.845 0.000 0.907 353 Q HN 0.260 nan 8.270 nan 0.000 0.433 354 N N -0.124 118.465 118.700 -0.184 0.000 2.325 354 N HA -0.008 4.733 4.740 0.000 0.000 0.182 354 N C -0.349 175.103 175.510 -0.096 0.000 1.088 354 N CA 0.064 53.025 53.050 -0.150 0.000 0.879 354 N CB 0.118 38.523 38.487 -0.136 0.000 0.983 354 N HN 0.180 nan 8.380 nan 0.000 0.471 355 K N 1.275 121.628 120.400 -0.079 0.000 2.367 355 K HA 0.009 4.329 4.320 0.000 0.000 0.275 355 K C 0.685 177.267 176.600 -0.031 0.000 1.125 355 K CA 0.729 56.983 56.287 -0.055 0.000 1.133 355 K CB -0.375 32.102 32.500 -0.037 0.000 0.875 355 K HN 0.282 nan 8.250 nan 0.000 0.467 356 G N 3.977 112.760 108.800 -0.029 0.000 2.198 356 G HA2 -0.366 3.595 3.960 0.000 0.000 0.260 356 G HA3 -0.366 3.595 3.960 0.000 0.000 0.260 356 G C 0.697 175.586 174.900 -0.019 0.000 1.025 356 G CA 0.837 45.929 45.100 -0.012 0.000 0.769 356 G HN 0.868 nan 8.290 nan 0.000 0.507 357 K N -0.503 119.871 120.400 -0.042 0.000 2.032 357 K HA 0.171 4.491 4.320 0.000 0.000 0.209 357 K C 2.729 179.309 176.600 -0.033 0.000 1.048 357 K CA 1.814 58.068 56.287 -0.055 0.000 0.927 357 K CB -0.586 31.865 32.500 -0.082 0.000 0.712 357 K HN 0.877 nan 8.250 nan 0.000 0.441 358 A N 1.500 124.305 122.820 -0.025 0.000 1.917 358 A HA -0.232 4.089 4.320 0.000 0.000 0.219 358 A C 2.290 179.875 177.584 0.002 0.000 1.182 358 A CA 1.755 53.784 52.037 -0.014 0.000 0.633 358 A CB -0.532 18.460 19.000 -0.013 0.000 0.819 358 A HN 0.360 nan 8.150 nan 0.000 0.448 359 Q N -0.610 119.197 119.800 0.013 0.000 2.016 359 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 359 Q C 2.175 178.218 176.000 0.073 0.000 0.978 359 Q CA 0.950 56.776 55.803 0.039 0.000 0.833 359 Q CB -0.579 28.190 28.738 0.051 0.000 0.895 359 Q HN 0.554 nan 8.270 nan 0.000 0.427 360 L N 1.046 122.305 121.223 0.060 0.000 2.079 360 L HA -0.171 4.169 4.340 0.000 0.000 0.210 360 L C 1.536 178.428 176.870 0.037 0.000 1.081 360 L CA 1.665 56.538 54.840 0.055 0.000 0.752 360 L CB -0.723 41.324 42.059 -0.020 0.000 0.896 360 L HN 0.371 nan 8.230 nan 0.000 0.433 361 E N -0.758 119.449 120.200 0.011 0.000 2.437 361 E HA 0.052 4.402 4.350 0.000 0.000 0.189 361 E C 0.282 176.890 176.600 0.012 0.000 1.054 361 E CA -0.320 56.080 56.400 -0.000 0.000 0.874 361 E CB 0.485 30.172 29.700 -0.022 0.000 1.011 361 E HN 0.148 nan 8.360 nan 0.000 0.474 362 V N 2.420 122.352 119.914 0.029 0.000 2.637 362 V HA -0.031 4.089 4.120 0.000 0.000 0.296 362 V C 0.539 176.647 176.094 0.025 0.000 1.046 362 V CA -0.024 62.289 62.300 0.021 0.000 1.066 362 V CB 0.837 32.671 31.823 0.018 0.000 0.968 362 V HN 0.121 nan 8.190 nan 0.000 0.483 363 K N 4.737 125.145 120.400 0.013 0.000 2.412 363 K HA 0.208 4.528 4.320 0.000 0.000 0.281 363 K C 0.778 177.385 176.600 0.010 0.000 1.027 363 K CA -0.113 56.182 56.287 0.013 0.000 0.989 363 K CB 0.379 32.883 32.500 0.006 0.000 0.935 363 K HN 0.754 nan 8.250 nan 0.000 0.475 364 I N 0.224 120.804 120.570 0.017 0.000 4.288 364 I HA 0.417 4.587 4.170 0.000 0.000 0.331 364 I C 0.562 176.681 176.117 0.003 0.000 1.322 364 I CA -0.435 60.869 61.300 0.006 0.000 1.149 364 I CB 0.948 38.958 38.000 0.017 0.000 1.112 364 I HN 0.675 nan 8.210 nan 0.000 0.403 365 G N 1.691 110.497 108.800 0.011 0.000 2.340 365 G HA2 0.480 4.440 3.960 0.000 0.000 0.299 365 G HA3 0.480 4.440 3.960 0.000 0.000 0.299 365 G C -2.083 172.827 174.900 0.017 0.000 1.291 365 G CA -0.517 44.589 45.100 0.009 0.000 0.841 365 G HN 0.390 nan 8.290 nan 0.000 0.500 366 E N -1.469 118.743 120.200 0.021 0.000 2.390 366 E HA 0.618 4.968 4.350 0.000 0.000 0.277 366 E C -1.461 175.163 176.600 0.040 0.000 0.939 366 E CA -0.957 55.459 56.400 0.027 0.000 0.769 366 E CB 2.411 32.124 29.700 0.022 0.000 1.251 366 E HN 0.493 nan 8.360 nan 0.000 0.450 367 T N 0.551 115.132 114.554 0.045 0.000 2.841 367 T HA 0.177 4.527 4.350 0.000 0.000 0.283 367 T C 0.597 175.333 174.700 0.061 0.000 1.000 367 T CA -0.599 61.538 62.100 0.062 0.000 0.977 367 T CB 1.201 70.107 68.868 0.062 0.000 0.979 367 T HN 0.555 nan 8.240 nan 0.000 0.446 368 N N 2.571 121.315 118.700 0.074 0.000 2.091 368 N HA -0.044 4.696 4.740 0.000 0.000 0.193 368 N C 0.786 176.332 175.510 0.060 0.000 1.021 368 N CA 1.743 54.831 53.050 0.064 0.000 0.862 368 N CB -0.032 38.500 38.487 0.075 0.000 1.018 368 N HN 0.862 nan 8.380 nan 0.000 0.429 369 G N -1.132 107.710 108.800 0.069 0.000 2.619 369 G HA2 0.381 4.341 3.960 0.000 0.000 0.305 369 G HA3 0.381 4.341 3.960 0.000 0.000 0.305 369 G C -1.232 173.706 174.900 0.063 0.000 1.330 369 G CA -0.810 44.327 45.100 0.062 0.000 0.789 369 G HN 0.206 nan 8.290 nan 0.000 0.487 370 R N -0.268 120.267 120.500 0.059 0.000 2.522 370 R HA 0.304 4.644 4.340 0.000 0.000 0.284 370 R C -0.447 175.890 176.300 0.062 0.000 1.032 370 R CA -0.069 56.064 56.100 0.056 0.000 1.049 370 R CB 0.007 30.340 30.300 0.054 0.000 0.956 370 R HN 0.293 nan 8.270 nan 0.000 0.422 371 L N 4.473 125.728 121.223 0.053 0.000 2.288 371 L HA 0.189 4.529 4.340 0.000 0.000 0.283 371 L C -0.021 176.880 176.870 0.053 0.000 1.072 371 L CA -0.677 54.193 54.840 0.049 0.000 0.862 371 L CB 1.107 43.180 42.059 0.023 0.000 1.245 371 L HN 0.629 nan 8.230 nan 0.000 0.432 372 E N 2.560 122.799 120.200 0.066 0.000 2.752 372 E HA 0.016 4.367 4.350 0.000 0.000 0.241 372 E C 0.839 177.485 176.600 0.076 0.000 1.016 372 E CA 0.365 56.809 56.400 0.073 0.000 0.952 372 E CB 0.520 30.270 29.700 0.085 0.000 0.921 372 E HN 0.624 nan 8.360 nan 0.000 0.515 373 G N 4.234 113.078 108.800 0.074 0.000 4.299 373 G HA2 0.064 4.024 3.960 0.000 0.000 0.290 373 G HA3 0.064 4.024 3.960 0.000 0.000 0.290 373 G C -0.716 174.238 174.900 0.090 0.000 1.019 373 G CA -0.525 44.622 45.100 0.078 0.000 0.790 373 G HN 0.433 nan 8.290 nan 0.000 0.452 374 D N 0.433 120.889 120.400 0.094 0.000 2.255 374 D HA 0.186 4.826 4.640 0.000 0.000 0.249 374 D C 1.185 177.557 176.300 0.120 0.000 1.078 374 D CA -0.556 53.503 54.000 0.098 0.000 0.896 374 D CB 1.950 42.797 40.800 0.080 0.000 1.194 374 D HN -0.059 nan 8.370 nan 0.000 0.429 375 R N 1.702 122.280 120.500 0.130 0.000 2.112 375 R HA -0.200 4.140 4.340 0.000 0.000 0.242 375 R C 1.409 177.835 176.300 0.209 0.000 1.137 375 R CA 1.933 58.136 56.100 0.170 0.000 0.944 375 R CB -0.219 30.178 30.300 0.161 0.000 0.857 375 R HN 0.638 nan 8.270 nan 0.000 0.435 376 D N -0.034 120.435 120.400 0.116 0.000 2.239 376 D HA -0.222 4.418 4.640 0.000 0.000 0.202 376 D C 0.990 177.297 176.300 0.012 0.000 0.993 376 D CA 1.380 55.363 54.000 -0.028 0.000 0.874 376 D CB 0.057 40.790 40.800 -0.111 0.000 0.922 376 D HN 0.198 nan 8.370 nan 0.000 0.464 377 K N 0.590 121.064 120.400 0.122 0.000 2.183 377 K HA 0.028 4.348 4.320 0.000 0.000 0.218 377 K C 2.555 179.313 176.600 0.262 0.000 1.025 377 K CA 1.015 57.397 56.287 0.159 0.000 0.944 377 K CB -1.299 31.276 32.500 0.125 0.000 0.936 377 K HN 0.217 nan 8.250 nan 0.000 0.460 378 V N 0.692 120.753 119.914 0.246 0.000 2.764 378 V HA -0.206 3.914 4.120 0.000 0.000 0.261 378 V C 2.017 178.357 176.094 0.410 0.000 1.108 378 V CA 1.880 64.358 62.300 0.296 0.000 1.129 378 V CB -0.575 31.374 31.823 0.209 0.000 0.701 378 V HN 0.149 nan 8.190 nan 0.000 0.495 379 R N -1.484 119.212 120.500 0.326 0.000 2.265 379 R HA 0.369 4.709 4.340 0.000 0.000 0.194 379 R C 1.396 177.371 176.300 -0.542 0.000 0.931 379 R CA 0.936 57.120 56.100 0.139 0.000 1.032 379 R CB -0.065 30.348 30.300 0.188 0.000 0.980 379 R HN 0.612 nan 8.270 nan 0.000 0.497 380 F N -1.809 117.861 119.950 -0.467 0.000 2.640 380 F HA 0.279 4.806 4.527 0.000 0.000 0.285 380 F C 0.560 176.039 175.800 -0.534 0.000 1.031 380 F CA -0.200 57.404 58.000 -0.661 0.000 1.240 380 F CB 0.435 39.281 39.000 -0.257 0.000 1.011 380 F HN -0.211 nan 8.300 nan 0.000 0.656 381 V N -2.436 117.581 119.914 0.172 0.000 3.141 381 V HA 0.570 4.690 4.120 0.000 0.000 0.312 381 V C -0.678 175.723 176.094 0.511 0.000 1.157 381 V CA -1.151 61.385 62.300 0.393 0.000 1.041 381 V CB 1.478 33.453 31.823 0.253 0.000 1.071 381 V HN -0.136 nan 8.190 nan 0.000 0.441 382 Q N 1.811 121.856 119.800 0.409 0.000 2.340 382 Q HA 0.574 4.914 4.340 0.000 0.000 0.249 382 Q C 0.160 176.290 176.000 0.216 0.000 0.957 382 Q CA 0.381 56.356 55.803 0.286 0.000 0.882 382 Q CB 1.418 30.298 28.738 0.236 0.000 1.235 382 Q HN 1.170 nan 8.270 nan 0.000 0.439 383 T N -2.103 112.556 114.554 0.175 0.000 2.865 383 T HA 0.295 4.645 4.350 0.000 0.000 0.294 383 T C 0.815 175.589 174.700 0.123 0.000 1.119 383 T CA -0.725 61.461 62.100 0.144 0.000 1.007 383 T CB 0.754 69.703 68.868 0.136 0.000 1.225 383 T HN 0.506 nan 8.240 nan 0.000 0.515 384 N N 0.500 119.270 118.700 0.117 0.000 2.331 384 N HA -0.069 4.671 4.740 0.000 0.000 0.180 384 N C 1.555 177.090 175.510 0.042 0.000 1.019 384 N CA 0.927 54.051 53.050 0.123 0.000 0.881 384 N CB -0.706 37.875 38.487 0.157 0.000 0.972 384 N HN 0.580 nan 8.380 nan 0.000 0.435 385 M N 0.894 120.514 119.600 0.034 0.000 2.175 385 M HA 0.167 4.647 4.480 0.000 0.000 0.264 385 M C 1.873 178.166 176.300 -0.012 0.000 1.063 385 M CA 1.419 56.715 55.300 -0.006 0.000 1.119 385 M CB -0.758 31.858 32.600 0.026 0.000 1.377 385 M HN 0.217 nan 8.290 nan 0.000 0.415 386 G N -0.148 108.671 108.800 0.031 0.000 2.402 386 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 386 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 386 G C 1.645 176.557 174.900 0.019 0.000 1.162 386 G CA 0.432 45.550 45.100 0.030 0.000 0.777 386 G HN 0.317 nan 8.290 nan 0.000 0.539 387 R N -0.279 120.251 120.500 0.051 0.000 2.081 387 R HA 0.037 4.377 4.340 0.000 0.000 0.235 387 R C 2.443 178.735 176.300 -0.013 0.000 1.131 387 R CA 0.644 56.800 56.100 0.094 0.000 0.960 387 R CB -1.183 29.249 30.300 0.220 0.000 0.856 387 R HN 0.422 nan 8.270 nan 0.000 0.436 388 L N 0.999 122.105 121.223 -0.195 0.000 1.994 388 L HA -0.084 4.256 4.340 0.000 0.000 0.208 388 L C 2.186 178.881 176.870 -0.291 0.000 1.071 388 L CA 1.583 56.168 54.840 -0.426 0.000 0.745 388 L CB -0.634 41.155 42.059 -0.451 0.000 0.892 388 L HN 0.040 nan 8.230 nan 0.000 0.431 389 I N -1.178 119.292 120.570 -0.168 0.000 2.163 389 I HA -0.311 3.859 4.170 0.000 0.000 0.243 389 I C 2.249 178.272 176.117 -0.157 0.000 1.085 389 I CA 0.944 62.164 61.300 -0.133 0.000 1.347 389 I CB -0.405 37.563 38.000 -0.052 0.000 1.044 389 I HN 0.241 nan 8.210 nan 0.000 0.408 390 L N 0.650 121.811 121.223 -0.103 0.000 2.083 390 L HA -0.163 4.177 4.340 0.000 0.000 0.209 390 L C 2.658 179.450 176.870 -0.131 0.000 1.083 390 L CA 2.032 56.829 54.840 -0.072 0.000 0.752 390 L CB -1.289 40.772 42.059 0.002 0.000 0.899 390 L HN 0.218 nan 8.230 nan 0.000 0.433 391 A N -0.699 122.004 122.820 -0.194 0.000 1.902 391 A HA -0.147 4.173 4.320 0.000 0.000 0.217 391 A C 2.510 179.702 177.584 -0.653 0.000 1.181 391 A CA 1.744 53.629 52.037 -0.254 0.000 0.623 391 A CB -0.860 18.093 19.000 -0.078 0.000 0.818 391 A HN 0.383 nan 8.150 nan 0.000 0.443 392 A N -0.668 121.551 122.820 -1.002 0.000 1.902 392 A HA -0.214 4.106 4.320 0.000 0.000 0.217 392 A C 2.134 179.529 177.584 -0.316 0.000 1.181 392 A CA 1.663 53.120 52.037 -0.966 0.000 0.623 392 A CB -0.538 18.136 19.000 -0.543 0.000 0.818 392 A HN 0.671 nan 8.150 nan 0.000 0.443 393 Q N -1.116 118.562 119.800 -0.204 0.000 2.083 393 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 393 Q C 2.199 178.173 176.000 -0.043 0.000 0.969 393 Q CA 1.487 57.248 55.803 -0.069 0.000 0.838 393 Q CB -0.236 28.482 28.738 -0.034 0.000 0.900 393 Q HN 0.714 nan 8.270 nan 0.000 0.436 394 M N 0.422 119.987 119.600 -0.058 0.000 2.099 394 M HA -0.159 4.322 4.480 0.000 0.000 0.262 394 M C 1.755 178.048 176.300 -0.011 0.000 1.067 394 M CA 1.521 56.807 55.300 -0.023 0.000 1.124 394 M CB -0.259 32.346 32.600 0.009 0.000 1.353 394 M HN 0.145 nan 8.290 nan 0.000 0.410 395 D N 0.383 120.785 120.400 0.002 0.000 2.133 395 D HA -0.242 4.398 4.640 0.000 0.000 0.195 395 D C 1.971 178.290 176.300 0.032 0.000 0.997 395 D CA 1.495 55.534 54.000 0.065 0.000 0.840 395 D CB 0.056 40.978 40.800 0.203 0.000 0.947 395 D HN 0.051 nan 8.370 nan 0.000 0.452 396 R N -0.703 119.803 120.500 0.010 0.000 2.193 396 R HA 0.022 4.362 4.340 0.000 0.000 0.213 396 R C 1.720 178.018 176.300 -0.003 0.000 1.055 396 R CA 1.811 57.903 56.100 -0.013 0.000 0.995 396 R CB -0.461 29.819 30.300 -0.033 0.000 0.893 396 R HN 0.340 nan 8.270 nan 0.000 0.459 397 T N -4.654 109.879 114.554 -0.035 0.000 3.023 397 T HA 0.255 4.605 4.350 0.000 0.000 0.253 397 T C 1.155 175.698 174.700 -0.262 0.000 1.038 397 T CA 0.157 62.163 62.100 -0.156 0.000 0.962 397 T CB 0.461 69.254 68.868 -0.125 0.000 1.018 397 T HN 0.270 nan 8.240 nan 0.000 0.521 398 G N 1.639 110.364 108.800 -0.125 0.000 2.198 398 G HA2 -0.021 3.939 3.960 0.000 0.000 0.260 398 G HA3 -0.021 3.939 3.960 0.000 0.000 0.260 398 G C 0.273 175.124 174.900 -0.082 0.000 1.025 398 G CA -0.026 45.016 45.100 -0.096 0.000 0.769 398 G HN 1.197 nan 8.290 nan 0.000 0.507 399 A N -0.597 122.186 122.820 -0.062 0.000 2.351 399 A HA 0.617 4.937 4.320 0.000 0.000 0.257 399 A C 1.189 178.833 177.584 0.099 0.000 1.087 399 A CA 0.482 52.518 52.037 -0.002 0.000 0.798 399 A CB 0.496 19.474 19.000 -0.036 0.000 1.033 399 A HN 0.192 nan 8.150 nan 0.000 0.488 400 D N -0.031 120.508 120.400 0.230 0.000 2.183 400 D HA 0.114 4.754 4.640 0.000 0.000 0.205 400 D C 0.177 176.720 176.300 0.405 0.000 0.962 400 D CA 1.514 55.709 54.000 0.324 0.000 0.849 400 D CB 0.003 41.069 40.800 0.444 0.000 0.978 400 D HN 0.543 nan 8.370 nan 0.000 0.488 401 F N -0.346 119.660 119.950 0.094 0.000 2.650 401 F HA 0.784 5.311 4.527 0.000 0.000 0.320 401 F C -1.147 174.727 175.800 0.122 0.000 1.091 401 F CA -2.206 55.850 58.000 0.092 0.000 0.962 401 F CB 1.258 40.300 39.000 0.069 0.000 1.363 401 F HN -0.130 nan 8.300 nan 0.000 0.482 402 A N 0.740 123.621 122.820 0.101 0.000 2.587 402 A HA 0.894 5.214 4.320 0.000 0.000 0.293 402 A C -1.940 175.746 177.584 0.170 0.000 1.087 402 A CA -0.640 51.403 52.037 0.010 0.000 0.692 402 A CB 1.750 20.761 19.000 0.018 0.000 1.291 402 A HN 1.869 nan 8.150 nan 0.000 0.407 403 V N 1.764 121.743 119.914 0.109 0.000 3.077 403 V HA 0.828 4.949 4.120 0.000 0.000 0.299 403 V C -1.298 174.812 176.094 0.027 0.000 1.276 403 V CA -0.100 62.263 62.300 0.105 0.000 0.993 403 V CB 2.161 34.147 31.823 0.272 0.000 1.076 403 V HN 1.685 nan 8.190 nan 0.000 0.434 404 M N 2.881 122.453 119.600 -0.046 0.000 2.644 404 M HA 0.711 5.191 4.480 0.000 0.000 0.273 404 M C -1.027 175.224 176.300 -0.082 0.000 1.253 404 M CA -0.546 54.717 55.300 -0.061 0.000 0.852 404 M CB 2.106 34.690 32.600 -0.027 0.000 1.708 404 M HN 0.380 nan 8.290 nan 0.000 0.471 405 S N 0.885 116.537 115.700 -0.081 0.000 2.548 405 S HA 0.342 4.812 4.470 0.000 0.000 0.277 405 S C 1.194 175.817 174.600 0.038 0.000 1.315 405 S CA 0.018 58.218 58.200 0.000 0.000 1.050 405 S CB 1.206 64.423 63.200 0.028 0.000 0.918 405 S HN 0.914 nan 8.310 nan 0.000 0.497 406 G N 2.327 111.183 108.800 0.093 0.000 2.448 406 G HA2 -0.080 3.880 3.960 0.000 0.000 0.219 406 G HA3 -0.080 3.880 3.960 0.000 0.000 0.219 406 G C 1.248 176.240 174.900 0.153 0.000 1.127 406 G CA 0.488 45.684 45.100 0.159 0.000 0.766 406 G HN 0.797 nan 8.290 nan 0.000 0.552 407 G N 0.165 109.047 108.800 0.137 0.000 2.776 407 G HA2 0.252 4.213 3.960 0.000 0.000 0.209 407 G HA3 0.252 4.213 3.960 0.000 0.000 0.209 407 G C 1.306 176.280 174.900 0.122 0.000 1.145 407 G CA 0.909 46.088 45.100 0.132 0.000 0.791 407 G HN 0.527 nan 8.290 nan 0.000 0.530 408 G N 0.030 108.884 108.800 0.089 0.000 2.921 408 G HA2 0.192 4.152 3.960 0.000 0.000 0.213 408 G HA3 0.192 4.152 3.960 0.000 0.000 0.213 408 G C 0.474 175.473 174.900 0.164 0.000 1.143 408 G CA -0.191 44.979 45.100 0.117 0.000 0.764 408 G HN 0.256 nan 8.290 nan 0.000 0.542 409 I N 2.238 122.884 120.570 0.127 0.000 2.281 409 I HA 0.324 4.494 4.170 0.000 0.000 0.293 409 I C 0.697 176.872 176.117 0.097 0.000 1.085 409 I CA -0.403 60.955 61.300 0.097 0.000 1.257 409 I CB 1.003 39.059 38.000 0.094 0.000 1.430 409 I HN 0.059 nan 8.210 nan 0.000 0.489 410 R N 2.583 123.116 120.500 0.055 0.000 2.246 410 R HA 0.150 4.490 4.340 0.000 0.000 0.199 410 R C -0.123 176.188 176.300 0.018 0.000 0.984 410 R CA 0.249 56.359 56.100 0.017 0.000 1.015 410 R CB 0.209 30.449 30.300 -0.100 0.000 0.930 410 R HN 0.567 nan 8.270 nan 0.000 0.475 411 D N -1.348 119.064 120.400 0.020 0.000 2.622 411 D HA 0.142 4.782 4.640 0.000 0.000 0.255 411 D C -1.432 174.888 176.300 0.033 0.000 1.246 411 D CA -0.350 53.666 54.000 0.026 0.000 0.795 411 D CB 1.879 42.673 40.800 -0.010 0.000 1.369 411 D HN -0.164 nan 8.370 nan 0.000 0.425 412 S N 0.620 116.346 115.700 0.044 0.000 2.687 412 S HA 0.760 5.230 4.470 0.000 0.000 0.283 412 S C -0.509 174.109 174.600 0.031 0.000 1.170 412 S CA -0.576 57.651 58.200 0.044 0.000 1.008 412 S CB 0.436 63.670 63.200 0.058 0.000 1.026 412 S HN 0.356 nan 8.310 nan 0.000 0.541 413 I N 2.129 122.717 120.570 0.031 0.000 2.498 413 I HA 0.374 4.544 4.170 0.000 0.000 0.290 413 I C -0.198 175.939 176.117 0.035 0.000 1.032 413 I CA -0.530 60.785 61.300 0.025 0.000 1.073 413 I CB 2.071 40.083 38.000 0.019 0.000 1.251 413 I HN 0.690 nan 8.210 nan 0.000 0.426 414 E N 3.384 123.604 120.200 0.034 0.000 2.280 414 E HA 0.577 4.927 4.350 0.000 0.000 0.264 414 E C -0.149 176.474 176.600 0.038 0.000 1.064 414 E CA -0.808 55.616 56.400 0.040 0.000 0.900 414 E CB 1.328 31.053 29.700 0.042 0.000 1.123 414 E HN 0.678 nan 8.360 nan 0.000 0.418 415 A N 1.229 124.074 122.820 0.042 0.000 2.565 415 A HA 0.436 4.756 4.320 0.000 0.000 0.237 415 A C 0.650 178.255 177.584 0.035 0.000 1.053 415 A CA 1.058 53.120 52.037 0.041 0.000 0.755 415 A CB -0.614 18.410 19.000 0.041 0.000 0.980 415 A HN 0.715 nan 8.150 nan 0.000 0.506 416 G N 1.966 110.786 108.800 0.033 0.000 2.316 416 G HA2 0.169 4.129 3.960 0.000 0.000 0.349 416 G HA3 0.169 4.129 3.960 0.000 0.000 0.349 416 G C -1.058 173.857 174.900 0.025 0.000 1.274 416 G CA -0.328 44.788 45.100 0.027 0.000 1.018 416 G HN 0.811 nan 8.290 nan 0.000 0.486 417 D N -0.060 120.352 120.400 0.019 0.000 2.400 417 D HA 0.478 5.118 4.640 0.000 0.000 0.238 417 D C 0.435 176.746 176.300 0.019 0.000 1.157 417 D CA 0.653 54.663 54.000 0.017 0.000 0.889 417 D CB 1.014 41.821 40.800 0.013 0.000 1.199 417 D HN 0.482 nan 8.370 nan 0.000 0.436 418 I N 0.793 121.377 120.570 0.022 0.000 2.466 418 I HA 0.121 4.291 4.170 0.000 0.000 0.289 418 I C 0.157 176.296 176.117 0.037 0.000 1.026 418 I CA -0.570 60.747 61.300 0.028 0.000 1.078 418 I CB 1.744 39.765 38.000 0.035 0.000 1.249 418 I HN 0.258 nan 8.210 nan 0.000 0.429 419 S N 4.584 120.307 115.700 0.038 0.000 2.681 419 S HA 0.324 4.794 4.470 0.000 0.000 0.299 419 S C 0.668 175.337 174.600 0.116 0.000 1.113 419 S CA -0.562 57.674 58.200 0.060 0.000 1.013 419 S CB 1.553 64.770 63.200 0.029 0.000 1.076 419 S HN 0.611 nan 8.310 nan 0.000 0.534 420 Y N 1.751 122.041 120.300 -0.018 0.000 2.207 420 Y HA -0.109 4.441 4.550 0.000 0.000 0.287 420 Y C 2.346 178.231 175.900 -0.025 0.000 1.156 420 Y CA 1.939 60.030 58.100 -0.015 0.000 1.182 420 Y CB -0.511 37.942 38.460 -0.012 0.000 0.979 420 Y HN 0.919 nan 8.280 nan 0.000 0.521 421 K N 0.243 120.597 120.400 -0.077 0.000 2.063 421 K HA -0.253 4.067 4.320 0.000 0.000 0.208 421 K C 1.827 178.333 176.600 -0.157 0.000 1.048 421 K CA 1.998 58.177 56.287 -0.180 0.000 0.928 421 K CB -0.417 32.013 32.500 -0.116 0.000 0.713 421 K HN 0.501 nan 8.250 nan 0.000 0.442 422 N N -0.253 118.401 118.700 -0.077 0.000 2.137 422 N HA -0.170 4.570 4.740 0.000 0.000 0.190 422 N C 1.664 177.135 175.510 -0.064 0.000 1.017 422 N CA 1.339 54.354 53.050 -0.057 0.000 0.859 422 N CB 0.053 38.533 38.487 -0.012 0.000 1.002 422 N HN -0.002 nan 8.380 nan 0.000 0.428 423 V N 1.175 121.057 119.914 -0.053 0.000 2.488 423 V HA -0.107 4.013 4.120 0.000 0.000 0.246 423 V C 1.958 177.977 176.094 -0.125 0.000 1.046 423 V CA 1.118 63.397 62.300 -0.036 0.000 1.053 423 V CB -0.327 31.555 31.823 0.098 0.000 0.679 423 V HN 0.326 nan 8.190 nan 0.000 0.458 424 L N -0.134 120.919 121.223 -0.282 0.000 2.456 424 L HA -0.136 4.204 4.340 0.000 0.000 0.224 424 L C 2.390 179.131 176.870 -0.215 0.000 1.148 424 L CA 1.031 55.694 54.840 -0.296 0.000 0.825 424 L CB -0.385 41.418 42.059 -0.427 0.000 0.937 424 L HN 0.274 nan 8.230 nan 0.000 0.450 425 K N -0.276 120.013 120.400 -0.184 0.000 2.186 425 K HA -0.024 4.296 4.320 0.000 0.000 0.202 425 K C 1.784 178.305 176.600 -0.132 0.000 1.052 425 K CA 0.786 56.971 56.287 -0.171 0.000 0.965 425 K CB 0.080 32.492 32.500 -0.147 0.000 0.746 425 K HN -0.013 nan 8.250 nan 0.000 0.457 426 V N 0.607 120.467 119.914 -0.090 0.000 2.488 426 V HA -0.031 4.089 4.120 0.000 0.000 0.246 426 V C 0.355 176.421 176.094 -0.045 0.000 1.046 426 V CA 1.160 63.431 62.300 -0.048 0.000 1.053 426 V CB -0.200 31.614 31.823 -0.016 0.000 0.679 426 V HN 0.295 nan 8.190 nan 0.000 0.458 427 Q N 0.673 120.441 119.800 -0.054 0.000 2.464 427 Q HA 0.278 4.618 4.340 0.000 0.000 0.256 427 Q C -2.166 173.785 176.000 -0.082 0.000 1.020 427 Q CA -1.374 54.417 55.803 -0.020 0.000 0.716 427 Q CB 2.207 30.968 28.738 0.038 0.000 1.230 427 Q HN 0.290 nan 8.270 nan 0.000 0.494 428 P HA 0.097 nan 4.420 nan 0.000 0.282 428 P C 0.327 177.510 177.300 -0.195 0.000 1.327 428 P CA 0.084 63.030 63.100 -0.257 0.000 0.949 428 P CB 0.381 31.847 31.700 -0.390 0.000 1.445 429 F N 1.207 121.172 119.950 0.025 0.000 2.558 429 F HA 0.284 4.811 4.527 0.000 0.000 0.298 429 F C 1.858 177.702 175.800 0.073 0.000 1.119 429 F CA 1.292 59.324 58.000 0.054 0.000 1.451 429 F CB -1.080 37.923 39.000 0.004 0.000 1.091 429 F HN 0.049 nan 8.300 nan 0.000 0.563 430 G N 1.260 110.189 108.800 0.216 0.000 2.198 430 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 430 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 430 G C 0.052 175.057 174.900 0.175 0.000 1.042 430 G CA 0.017 45.222 45.100 0.174 0.000 0.791 430 G HN 0.451 nan 8.290 nan 0.000 0.502 431 N N -1.298 117.508 118.700 0.177 0.000 2.399 431 N HA 0.425 5.165 4.740 0.000 0.000 0.250 431 N C 0.331 175.915 175.510 0.124 0.000 1.272 431 N CA -0.168 52.966 53.050 0.140 0.000 0.928 431 N CB 0.974 39.533 38.487 0.120 0.000 1.158 431 N HN 0.083 nan 8.380 nan 0.000 0.463 432 V N 1.615 121.592 119.914 0.105 0.000 2.547 432 V HA 0.255 4.375 4.120 0.000 0.000 0.299 432 V C 0.139 176.286 176.094 0.089 0.000 1.040 432 V CA -0.808 61.546 62.300 0.089 0.000 0.913 432 V CB 1.760 33.611 31.823 0.047 0.000 0.992 432 V HN 0.306 nan 8.190 nan 0.000 0.449 433 V N 5.326 125.306 119.914 0.109 0.000 2.498 433 V HA 0.551 4.671 4.120 0.000 0.000 0.279 433 V C 0.123 176.263 176.094 0.076 0.000 1.048 433 V CA -0.044 62.326 62.300 0.116 0.000 0.967 433 V CB 1.320 33.248 31.823 0.174 0.000 0.988 433 V HN 0.800 nan 8.190 nan 0.000 0.473 434 V N 3.281 123.231 119.914 0.059 0.000 3.159 434 V HA 0.874 4.994 4.120 0.000 0.000 0.308 434 V C -1.246 174.877 176.094 0.049 0.000 1.190 434 V CA -0.908 61.365 62.300 -0.045 0.000 1.037 434 V CB 2.086 33.819 31.823 -0.150 0.000 1.060 434 V HN 0.879 nan 8.190 nan 0.000 0.437 435 Y N -0.050 120.148 120.300 -0.171 0.000 2.609 435 Y HA 1.016 5.566 4.550 0.000 0.000 0.342 435 Y C -0.521 175.323 175.900 -0.092 0.000 1.058 435 Y CA -1.011 57.025 58.100 -0.107 0.000 1.055 435 Y CB 1.574 39.988 38.460 -0.076 0.000 1.292 435 Y HN 1.265 nan 8.280 nan 0.000 0.476 436 A N 1.359 124.248 122.820 0.115 0.000 2.398 436 A HA 0.556 4.876 4.320 0.000 0.000 0.301 436 A C -1.920 175.770 177.584 0.176 0.000 1.041 436 A CA -0.814 51.274 52.037 0.085 0.000 0.711 436 A CB 0.990 20.030 19.000 0.067 0.000 1.240 436 A HN 0.713 nan 8.150 nan 0.000 0.420 437 D N 3.688 124.194 120.400 0.176 0.000 2.412 437 D HA 0.466 5.106 4.640 0.000 0.000 0.224 437 D C 0.008 176.399 176.300 0.152 0.000 1.093 437 D CA 0.302 54.416 54.000 0.190 0.000 0.850 437 D CB 1.135 42.040 40.800 0.175 0.000 1.046 437 D HN 0.706 nan 8.370 nan 0.000 0.507 438 M N -0.624 119.091 119.600 0.192 0.000 2.602 438 M HA 0.500 4.980 4.480 0.000 0.000 0.312 438 M C 0.183 176.605 176.300 0.202 0.000 1.181 438 M CA -0.917 54.487 55.300 0.174 0.000 0.910 438 M CB 1.823 34.525 32.600 0.170 0.000 1.723 438 M HN 0.052 nan 8.290 nan 0.000 0.459 439 T N -0.750 113.896 114.554 0.152 0.000 2.903 439 T HA 0.259 4.610 4.350 0.000 0.000 0.314 439 T C 1.259 176.087 174.700 0.213 0.000 1.078 439 T CA 0.014 62.201 62.100 0.146 0.000 1.114 439 T CB 0.728 69.654 68.868 0.097 0.000 0.987 439 T HN 0.898 nan 8.240 nan 0.000 0.548 440 G N 0.824 109.780 108.800 0.260 0.000 2.485 440 G HA2 -0.236 3.724 3.960 0.000 0.000 0.221 440 G HA3 -0.236 3.724 3.960 0.000 0.000 0.221 440 G C 1.332 176.300 174.900 0.114 0.000 1.115 440 G CA 0.996 46.255 45.100 0.265 0.000 0.751 440 G HN 0.891 nan 8.290 nan 0.000 0.567 441 K N 0.536 121.000 120.400 0.106 0.000 1.973 441 K HA -0.125 4.195 4.320 0.000 0.000 0.212 441 K C 2.412 179.063 176.600 0.085 0.000 1.047 441 K CA 1.633 57.964 56.287 0.074 0.000 0.937 441 K CB -0.279 32.261 32.500 0.066 0.000 0.721 441 K HN 0.388 nan 8.250 nan 0.000 0.440 442 E N 0.301 120.566 120.200 0.109 0.000 2.130 442 E HA -0.194 4.157 4.350 0.000 0.000 0.196 442 E C 2.055 178.763 176.600 0.180 0.000 0.998 442 E CA 1.481 57.961 56.400 0.134 0.000 0.806 442 E CB -0.119 29.659 29.700 0.130 0.000 0.738 442 E HN 0.140 nan 8.360 nan 0.000 0.459 443 V N 1.910 121.924 119.914 0.167 0.000 2.219 443 V HA -0.311 3.810 4.120 0.000 0.000 0.248 443 V C 2.356 178.527 176.094 0.130 0.000 1.053 443 V CA 1.891 64.291 62.300 0.166 0.000 1.009 443 V CB -0.550 31.250 31.823 -0.037 0.000 0.636 443 V HN 0.272 nan 8.190 nan 0.000 0.445 444 I N 0.168 120.755 120.570 0.028 0.000 2.113 444 I HA -0.326 3.845 4.170 0.000 0.000 0.242 444 I C 2.420 178.556 176.117 0.031 0.000 1.064 444 I CA 2.082 63.379 61.300 -0.005 0.000 1.320 444 I CB -0.685 37.299 38.000 -0.027 0.000 1.028 444 I HN 0.438 nan 8.210 nan 0.000 0.406 445 D N -0.179 120.260 120.400 0.066 0.000 2.123 445 D HA -0.248 4.392 4.640 0.000 0.000 0.196 445 D C 1.959 178.315 176.300 0.092 0.000 0.992 445 D CA 1.638 55.676 54.000 0.064 0.000 0.833 445 D CB -0.253 40.594 40.800 0.077 0.000 0.954 445 D HN 0.409 nan 8.370 nan 0.000 0.455 446 Y N 1.542 121.879 120.300 0.062 0.000 2.133 446 Y HA -0.104 4.446 4.550 0.000 0.000 0.287 446 Y C 2.367 178.334 175.900 0.112 0.000 1.134 446 Y CA 1.126 59.285 58.100 0.100 0.000 1.133 446 Y CB -0.412 38.147 38.460 0.164 0.000 0.987 446 Y HN -0.138 nan 8.280 nan 0.000 0.502 447 L N -0.760 120.585 121.223 0.202 0.000 2.083 447 L HA -0.232 4.108 4.340 0.000 0.000 0.209 447 L C 2.234 179.065 176.870 -0.065 0.000 1.083 447 L CA 1.781 56.691 54.840 0.115 0.000 0.752 447 L CB -0.819 41.308 42.059 0.114 0.000 0.899 447 L HN 0.270 nan 8.230 nan 0.000 0.433 448 T N -0.163 114.333 114.554 -0.096 0.000 2.746 448 T HA -0.162 4.189 4.350 0.000 0.000 0.267 448 T C 2.007 176.642 174.700 -0.110 0.000 1.039 448 T CA 1.262 63.281 62.100 -0.135 0.000 1.142 448 T CB -0.211 68.598 68.868 -0.099 0.000 0.866 448 T HN 0.451 nan 8.240 nan 0.000 0.444 449 A N 1.252 123.991 122.820 -0.136 0.000 1.845 449 A HA -0.059 4.261 4.320 0.000 0.000 0.215 449 A C 2.606 180.053 177.584 -0.229 0.000 1.195 449 A CA 1.567 53.496 52.037 -0.179 0.000 0.616 449 A CB -1.186 17.682 19.000 -0.220 0.000 0.832 449 A HN 0.320 nan 8.150 nan 0.000 0.443 450 V N 0.120 119.837 119.914 -0.328 0.000 2.324 450 V HA -0.295 3.825 4.120 0.000 0.000 0.250 450 V C 2.981 179.075 176.094 -0.000 0.000 1.060 450 V CA 2.020 64.122 62.300 -0.330 0.000 1.042 450 V CB -1.311 30.375 31.823 -0.227 0.000 0.650 450 V HN 0.629 nan 8.190 nan 0.000 0.450 451 A N -1.018 121.915 122.820 0.188 0.000 2.125 451 A HA -0.198 4.122 4.320 0.000 0.000 0.219 451 A C 2.052 179.805 177.584 0.281 0.000 1.156 451 A CA 1.137 53.484 52.037 0.517 0.000 0.671 451 A CB -0.365 18.822 19.000 0.313 0.000 0.794 451 A HN 0.523 nan 8.150 nan 0.000 0.459 452 Q N -0.731 119.094 119.800 0.041 0.000 2.488 452 Q HA 0.097 4.437 4.340 0.000 0.000 0.211 452 Q C 0.146 176.080 176.000 -0.110 0.000 0.967 452 Q CA 0.555 56.329 55.803 -0.048 0.000 0.926 452 Q CB -0.251 28.443 28.738 -0.073 0.000 0.992 452 Q HN 0.699 nan 8.270 nan 0.000 0.506 453 M N 1.229 120.759 119.600 -0.117 0.000 2.088 453 M HA 0.194 4.674 4.480 0.000 0.000 0.346 453 M C 0.136 176.349 176.300 -0.144 0.000 1.111 453 M CA -0.049 55.176 55.300 -0.124 0.000 1.017 453 M CB 1.304 33.832 32.600 -0.121 0.000 1.568 453 M HN -0.242 nan 8.290 nan 0.000 0.445 454 K N 2.873 123.161 120.400 -0.187 0.000 2.140 454 K HA 0.442 4.762 4.320 0.000 0.000 0.237 454 K C -2.390 174.058 176.600 -0.252 0.000 1.045 454 K CA -1.483 54.648 56.287 -0.261 0.000 0.896 454 K CB -0.105 32.244 32.500 -0.252 0.000 1.122 454 K HN 0.264 nan 8.250 nan 0.000 0.503 455 P HA -0.052 nan 4.420 nan 0.000 0.273 455 P C -0.519 176.244 177.300 -0.895 0.000 1.250 455 P CA 0.307 62.892 63.100 -0.858 0.000 0.793 455 P CB 0.309 31.533 31.700 -0.793 0.000 1.011 456 D N -1.547 117.895 120.400 -1.596 0.000 3.017 456 D HA -0.136 4.504 4.640 0.000 0.000 0.220 456 D C -0.819 175.226 176.300 -0.424 0.000 1.141 456 D CA 1.042 54.352 54.000 -1.151 0.000 0.848 456 D CB -1.278 39.185 40.800 -0.561 0.000 1.102 456 D HN 0.290 nan 8.370 nan 0.000 0.427 457 S N -2.218 113.282 115.700 -0.333 0.000 2.540 457 S HA 0.636 5.106 4.470 0.000 0.000 0.275 457 S C 1.228 175.848 174.600 0.033 0.000 1.123 457 S CA 0.174 58.321 58.200 -0.090 0.000 0.907 457 S CB 1.741 64.905 63.200 -0.060 0.000 1.081 457 S HN 0.138 nan 8.310 nan 0.000 0.476 458 G N 2.036 110.889 108.800 0.089 0.000 2.443 458 G HA2 0.042 4.002 3.960 0.000 0.000 0.219 458 G HA3 0.042 4.002 3.960 0.000 0.000 0.219 458 G C 1.256 176.267 174.900 0.185 0.000 1.131 458 G CA 0.763 45.947 45.100 0.140 0.000 0.775 458 G HN 0.990 nan 8.290 nan 0.000 0.547 459 A N -0.500 122.439 122.820 0.198 0.000 2.206 459 A HA 0.252 4.572 4.320 0.000 0.000 0.211 459 A C 0.943 178.693 177.584 0.276 0.000 1.158 459 A CA -0.391 51.828 52.037 0.303 0.000 0.761 459 A CB -0.478 18.661 19.000 0.231 0.000 0.801 459 A HN 0.383 nan 8.150 nan 0.000 0.473 460 Y N 1.383 121.713 120.300 0.051 0.000 2.903 460 Y HA 0.234 4.784 4.550 0.000 0.000 0.338 460 Y C -2.704 173.237 175.900 0.068 0.000 1.265 460 Y CA -1.896 56.199 58.100 -0.008 0.000 1.532 460 Y CB 0.290 38.706 38.460 -0.073 0.000 1.293 460 Y HN 0.095 nan 8.280 nan 0.000 0.609 461 P HA 0.264 nan 4.420 nan 0.000 0.285 461 P C -1.441 175.292 177.300 -0.946 0.000 1.269 461 P CA -0.571 62.154 63.100 -0.626 0.000 0.844 461 P CB 1.200 32.565 31.700 -0.559 0.000 1.094 462 Q N 1.319 120.688 119.800 -0.717 0.000 2.321 462 Q HA 0.510 4.851 4.340 0.000 0.000 0.270 462 Q C -1.261 174.460 176.000 -0.465 0.000 1.032 462 Q CA -0.315 55.224 55.803 -0.440 0.000 0.784 462 Q CB 1.371 30.013 28.738 -0.160 0.000 1.264 462 Q HN 0.369 nan 8.270 nan 0.000 0.448 463 F N 0.447 120.429 119.950 0.052 0.000 2.556 463 F HA 0.855 5.382 4.527 0.000 0.000 0.327 463 F C 0.072 175.906 175.800 0.056 0.000 1.059 463 F CA -1.014 57.026 58.000 0.066 0.000 0.953 463 F CB 1.937 40.952 39.000 0.025 0.000 1.227 463 F HN 0.481 nan 8.300 nan 0.000 0.478 464 A N 1.214 124.220 122.820 0.310 0.000 2.520 464 A HA 0.603 4.924 4.320 0.000 0.000 0.298 464 A C -0.730 176.972 177.584 0.196 0.000 1.051 464 A CA -0.965 51.190 52.037 0.195 0.000 0.690 464 A CB 0.806 19.895 19.000 0.149 0.000 1.281 464 A HN 0.811 nan 8.150 nan 0.000 0.402 465 N N -0.781 117.998 118.700 0.130 0.000 2.714 465 N HA -0.150 4.590 4.740 0.000 0.000 0.252 465 N C -0.530 175.023 175.510 0.073 0.000 1.014 465 N CA 1.484 54.597 53.050 0.104 0.000 0.735 465 N CB -1.222 37.355 38.487 0.150 0.000 0.924 465 N HN 0.824 nan 8.380 nan 0.000 0.540 466 V N -1.245 118.660 119.914 -0.015 0.000 3.188 466 V HA 0.869 4.989 4.120 0.000 0.000 0.305 466 V C -0.319 175.580 176.094 -0.325 0.000 1.232 466 V CA -0.380 61.823 62.300 -0.162 0.000 1.043 466 V CB 2.573 34.296 31.823 -0.166 0.000 1.068 466 V HN 0.482 nan 8.190 nan 0.000 0.439 467 S N 1.696 117.127 115.700 -0.448 0.000 2.580 467 S HA 0.911 5.381 4.470 0.000 0.000 0.281 467 S C -1.333 172.993 174.600 -0.457 0.000 1.129 467 S CA -0.792 57.076 58.200 -0.554 0.000 0.862 467 S CB 1.968 64.995 63.200 -0.289 0.000 1.090 467 S HN 1.962 nan 8.310 nan 0.000 0.451 468 F N -1.808 117.972 119.950 -0.284 0.000 2.878 468 F HA 0.698 5.225 4.527 0.000 0.000 0.322 468 F C -1.639 174.014 175.800 -0.244 0.000 1.154 468 F CA -1.358 56.482 58.000 -0.267 0.000 0.896 468 F CB 0.508 39.311 39.000 -0.329 0.000 1.313 468 F HN 0.404 nan 8.300 nan 0.000 0.451 469 V N 1.569 121.589 119.914 0.178 0.000 2.592 469 V HA 0.687 4.808 4.120 0.000 0.000 0.278 469 V C 0.689 176.818 176.094 0.057 0.000 1.087 469 V CA -0.357 62.001 62.300 0.096 0.000 1.282 469 V CB -0.257 31.590 31.823 0.040 0.000 1.543 469 V HN 1.113 nan 8.190 nan 0.000 0.606 470 A N 1.891 124.715 122.820 0.006 0.000 2.561 470 A HA 0.432 4.753 4.320 0.000 0.000 0.234 470 A C 0.247 177.863 177.584 0.052 0.000 1.055 470 A CA 0.764 52.704 52.037 -0.162 0.000 0.756 470 A CB 0.257 18.954 19.000 -0.506 0.000 0.986 470 A HN 0.640 nan 8.150 nan 0.000 0.505 471 K N 1.529 121.952 120.400 0.039 0.000 2.572 471 K HA 0.247 4.567 4.320 0.000 0.000 0.263 471 K C -1.267 175.358 176.600 0.041 0.000 0.932 471 K CA -0.628 55.702 56.287 0.071 0.000 0.838 471 K CB 1.147 33.676 32.500 0.048 0.000 1.366 471 K HN 0.718 nan 8.250 nan 0.000 0.425 472 D N 2.636 123.064 120.400 0.047 0.000 2.720 472 D HA -0.214 4.426 4.640 0.000 0.000 0.229 472 D C 0.734 177.039 176.300 0.009 0.000 1.198 472 D CA 2.028 56.042 54.000 0.023 0.000 0.639 472 D CB -1.050 39.758 40.800 0.013 0.000 1.003 472 D HN 1.050 nan 8.370 nan 0.000 0.411 473 G N -0.274 108.536 108.800 0.017 0.000 2.228 473 G HA2 -0.401 3.559 3.960 0.000 0.000 0.270 473 G HA3 -0.401 3.559 3.960 0.000 0.000 0.270 473 G C 0.452 175.332 174.900 -0.033 0.000 0.976 473 G CA 1.149 46.246 45.100 -0.004 0.000 0.636 473 G HN 0.631 nan 8.290 nan 0.000 0.542 474 K N -0.200 120.178 120.400 -0.038 0.000 2.118 474 K HA 0.725 5.046 4.320 0.000 0.000 0.254 474 K C 0.049 176.575 176.600 -0.123 0.000 0.961 474 K CA -0.992 55.254 56.287 -0.068 0.000 0.876 474 K CB 0.635 33.109 32.500 -0.044 0.000 1.077 474 K HN 0.058 nan 8.250 nan 0.000 0.440 475 L N 4.125 125.251 121.223 -0.162 0.000 2.314 475 L HA 0.264 4.604 4.340 0.000 0.000 0.275 475 L C -0.380 176.410 176.870 -0.133 0.000 1.068 475 L CA -0.335 54.358 54.840 -0.246 0.000 0.894 475 L CB 0.570 42.443 42.059 -0.311 0.000 1.275 475 L HN 0.650 nan 8.230 nan 0.000 0.432 476 N N 2.507 121.153 118.700 -0.090 0.000 2.488 476 N HA 0.037 4.777 4.740 0.000 0.000 0.274 476 N C 0.012 175.514 175.510 -0.014 0.000 1.111 476 N CA -0.212 52.815 53.050 -0.038 0.000 0.974 476 N CB 0.647 39.123 38.487 -0.017 0.000 1.089 476 N HN 0.508 nan 8.380 nan 0.000 0.465 477 D N 1.730 122.119 120.400 -0.018 0.000 2.775 477 D HA -0.187 4.453 4.640 0.000 0.000 0.235 477 D C -1.007 175.286 176.300 -0.012 0.000 1.120 477 D CA 0.185 54.176 54.000 -0.015 0.000 0.708 477 D CB -1.079 39.717 40.800 -0.008 0.000 1.084 477 D HN 0.288 nan 8.370 nan 0.000 0.434 478 L N 0.719 121.925 121.223 -0.028 0.000 2.416 478 L HA 0.458 4.798 4.340 0.000 0.000 0.272 478 L C 0.163 176.978 176.870 -0.092 0.000 1.161 478 L CA 0.739 55.557 54.840 -0.037 0.000 0.845 478 L CB 0.493 42.505 42.059 -0.078 0.000 1.119 478 L HN 0.185 nan 8.230 nan 0.000 0.464 479 K N 5.557 125.880 120.400 -0.128 0.000 2.536 479 K HA 0.551 4.871 4.320 0.000 0.000 0.269 479 K C -1.608 174.843 176.600 -0.247 0.000 0.965 479 K CA -0.906 55.278 56.287 -0.171 0.000 0.860 479 K CB 2.170 34.600 32.500 -0.117 0.000 1.423 479 K HN 0.317 nan 8.250 nan 0.000 0.438 480 I N 3.101 123.509 120.570 -0.270 0.000 2.420 480 I HA 0.181 4.351 4.170 0.000 0.000 0.282 480 I C 0.372 176.425 176.117 -0.106 0.000 1.019 480 I CA -0.126 60.999 61.300 -0.292 0.000 1.130 480 I CB 0.724 38.391 38.000 -0.555 0.000 1.262 480 I HN 0.789 nan 8.210 nan 0.000 0.454 481 K N 4.056 124.425 120.400 -0.052 0.000 3.578 481 K HA -0.206 4.114 4.320 0.000 0.000 0.270 481 K C 0.969 177.557 176.600 -0.019 0.000 1.003 481 K CA 1.118 57.404 56.287 -0.002 0.000 1.128 481 K CB -1.131 31.390 32.500 0.036 0.000 1.341 481 K HN 0.955 nan 8.250 nan 0.000 0.499 482 G N 0.025 108.801 108.800 -0.041 0.000 2.870 482 G HA2 -0.078 3.882 3.960 0.000 0.000 0.216 482 G HA3 -0.078 3.882 3.960 0.000 0.000 0.216 482 G C -0.756 174.125 174.900 -0.031 0.000 0.973 482 G CA -0.244 44.834 45.100 -0.038 0.000 0.807 482 G HN 0.051 nan 8.290 nan 0.000 0.573 483 E N 1.805 121.986 120.200 -0.031 0.000 2.199 483 E HA 0.405 4.755 4.350 0.000 0.000 0.265 483 E C -2.401 174.175 176.600 -0.040 0.000 0.882 483 E CA -1.647 54.744 56.400 -0.015 0.000 0.759 483 E CB 2.781 32.495 29.700 0.022 0.000 1.148 483 E HN 0.175 nan 8.360 nan 0.000 0.412 484 P HA -0.091 nan 4.420 nan 0.000 0.271 484 P C 0.074 177.340 177.300 -0.057 0.000 1.212 484 P CA -0.079 62.988 63.100 -0.055 0.000 0.788 484 P CB 0.586 32.269 31.700 -0.028 0.000 0.865 485 V N 1.815 121.666 119.914 -0.104 0.000 2.455 485 V HA 0.043 4.163 4.120 0.000 0.000 0.273 485 V C 0.754 176.878 176.094 0.050 0.000 1.045 485 V CA 0.234 62.464 62.300 -0.116 0.000 0.976 485 V CB 0.153 31.850 31.823 -0.211 0.000 0.993 485 V HN 0.539 nan 8.190 nan 0.000 0.475 486 D N 7.141 127.670 120.400 0.216 0.000 2.347 486 D HA 0.309 4.949 4.640 0.000 0.000 0.235 486 D C -1.541 174.859 176.300 0.167 0.000 1.149 486 D CA -2.188 51.906 54.000 0.157 0.000 0.850 486 D CB 2.024 42.901 40.800 0.129 0.000 1.061 486 D HN 0.176 nan 8.370 nan 0.000 0.487 487 P HA -0.212 nan 4.420 nan 0.000 0.216 487 P C 0.993 178.340 177.300 0.079 0.000 1.157 487 P CA 2.005 65.157 63.100 0.086 0.000 0.880 487 P CB 0.190 31.920 31.700 0.050 0.000 0.791 488 A N -0.907 121.944 122.820 0.051 0.000 1.877 488 A HA -0.147 4.173 4.320 0.000 0.000 0.216 488 A C 1.258 178.843 177.584 0.001 0.000 1.186 488 A CA 1.307 53.359 52.037 0.025 0.000 0.620 488 A CB -0.893 18.114 19.000 0.012 0.000 0.822 488 A HN 0.046 nan 8.150 nan 0.000 0.443 489 K N 1.364 121.750 120.400 -0.023 0.000 2.382 489 K HA 0.219 4.540 4.320 0.000 0.000 0.275 489 K C 0.376 176.836 176.600 -0.233 0.000 1.009 489 K CA 0.520 56.709 56.287 -0.163 0.000 0.970 489 K CB 0.558 32.897 32.500 -0.268 0.000 0.934 489 K HN 0.567 nan 8.250 nan 0.000 0.479 490 T N -0.452 113.925 114.554 -0.294 0.000 2.944 490 T HA 0.633 4.984 4.350 0.000 0.000 0.284 490 T C -0.483 173.951 174.700 -0.443 0.000 1.010 490 T CA -0.537 61.464 62.100 -0.166 0.000 1.025 490 T CB 0.588 69.440 68.868 -0.028 0.000 1.079 490 T HN 0.367 nan 8.240 nan 0.000 0.516 491 Y N -0.934 119.438 120.300 0.120 0.000 2.581 491 Y HA 0.622 5.172 4.550 0.000 0.000 0.345 491 Y C 0.158 176.218 175.900 0.266 0.000 1.036 491 Y CA -1.363 56.849 58.100 0.186 0.000 1.042 491 Y CB 2.032 40.600 38.460 0.180 0.000 1.289 491 Y HN 0.776 nan 8.280 nan 0.000 0.471 492 R N 3.005 123.757 120.500 0.419 0.000 2.295 492 R HA 0.602 4.942 4.340 0.000 0.000 0.324 492 R C -1.215 175.184 176.300 0.164 0.000 0.968 492 R CA -0.473 55.788 56.100 0.269 0.000 0.837 492 R CB 0.866 31.240 30.300 0.123 0.000 1.133 492 R HN 0.903 nan 8.270 nan 0.000 0.450 493 M N 3.922 123.485 119.600 -0.062 0.000 2.472 493 M HA 0.570 5.050 4.480 0.000 0.000 0.331 493 M C -1.333 174.831 176.300 -0.227 0.000 1.170 493 M CA -0.501 54.431 55.300 -0.613 0.000 1.009 493 M CB 1.935 33.894 32.600 -1.068 0.000 1.672 493 M HN 0.783 nan 8.290 nan 0.000 0.453 494 A N 3.024 125.711 122.820 -0.222 0.000 2.337 494 A HA 0.851 5.171 4.320 0.000 0.000 0.329 494 A C -0.529 177.030 177.584 -0.042 0.000 1.146 494 A CA -0.426 51.583 52.037 -0.047 0.000 0.800 494 A CB 1.879 20.867 19.000 -0.019 0.000 1.220 494 A HN 0.900 nan 8.150 nan 0.000 0.472 495 T N 0.192 114.757 114.554 0.020 0.000 2.661 495 T HA 0.478 4.828 4.350 0.000 0.000 0.305 495 T C -1.559 173.176 174.700 0.059 0.000 1.535 495 T CA -0.465 61.654 62.100 0.032 0.000 1.000 495 T CB 0.401 69.294 68.868 0.042 0.000 1.811 495 T HN 0.472 nan 8.240 nan 0.000 0.471 496 L N 3.223 124.484 121.223 0.063 0.000 2.358 496 L HA 0.475 4.815 4.340 0.000 0.000 0.268 496 L C 1.885 178.821 176.870 0.109 0.000 1.032 496 L CA -0.480 54.415 54.840 0.091 0.000 0.805 496 L CB 0.966 43.086 42.059 0.103 0.000 1.253 496 L HN 0.921 nan 8.230 nan 0.000 0.452 497 N N 0.788 119.559 118.700 0.119 0.000 2.166 497 N HA -0.251 4.489 4.740 0.000 0.000 0.186 497 N C 1.647 177.197 175.510 0.066 0.000 1.019 497 N CA 1.220 54.340 53.050 0.118 0.000 0.856 497 N CB -0.650 37.895 38.487 0.097 0.000 0.993 497 N HN 0.574 nan 8.380 nan 0.000 0.426 498 F N 2.368 122.283 119.950 -0.058 0.000 2.015 498 F HA -0.260 4.267 4.527 0.000 0.000 0.297 498 F C 1.870 177.602 175.800 -0.112 0.000 1.141 498 F CA 2.222 60.159 58.000 -0.105 0.000 1.192 498 F CB -0.901 38.013 39.000 -0.143 0.000 0.957 498 F HN 0.019 nan 8.300 nan 0.000 0.491 499 N N 0.167 118.808 118.700 -0.098 0.000 2.104 499 N HA -0.152 4.589 4.740 0.000 0.000 0.190 499 N C 1.886 177.319 175.510 -0.130 0.000 1.024 499 N CA 1.483 54.360 53.050 -0.288 0.000 0.853 499 N CB -0.535 37.749 38.487 -0.338 0.000 1.008 499 N HN 0.448 nan 8.380 nan 0.000 0.424 500 A N 0.133 122.930 122.820 -0.037 0.000 2.019 500 A HA -0.125 4.195 4.320 0.000 0.000 0.219 500 A C 2.071 179.568 177.584 -0.146 0.000 1.164 500 A CA 1.849 53.873 52.037 -0.021 0.000 0.644 500 A CB -0.916 18.158 19.000 0.124 0.000 0.805 500 A HN 0.485 nan 8.150 nan 0.000 0.449 501 T N -4.983 109.470 114.554 -0.168 0.000 3.107 501 T HA 0.433 4.783 4.350 0.000 0.000 0.249 501 T C 1.207 175.796 174.700 -0.186 0.000 1.096 501 T CA 1.018 63.003 62.100 -0.191 0.000 1.012 501 T CB 0.336 69.098 68.868 -0.177 0.000 0.977 501 T HN 1.588 nan 8.240 nan 0.000 0.527 502 G N 0.509 109.196 108.800 -0.189 0.000 2.168 502 G HA2 -0.003 3.958 3.960 0.000 0.000 0.197 502 G HA3 -0.003 3.958 3.960 0.000 0.000 0.197 502 G C 0.408 175.148 174.900 -0.266 0.000 0.997 502 G CA -0.392 44.622 45.100 -0.143 0.000 0.658 502 G HN 0.929 nan 8.290 nan 0.000 0.513 503 G N -0.104 108.302 108.800 -0.656 0.000 2.414 503 G HA2 0.450 4.410 3.960 0.000 0.000 0.236 503 G HA3 0.450 4.410 3.960 0.000 0.000 0.236 503 G C 0.621 175.269 174.900 -0.420 0.000 1.293 503 G CA 0.998 45.394 45.100 -1.174 0.000 0.869 503 G HN 0.758 nan 8.290 nan 0.000 0.556 504 D N 0.085 120.449 120.400 -0.060 0.000 3.059 504 D HA -0.192 4.448 4.640 0.000 0.000 0.220 504 D C 1.619 178.026 176.300 0.179 0.000 1.169 504 D CA 2.546 56.663 54.000 0.195 0.000 0.902 504 D CB -1.282 39.764 40.800 0.409 0.000 1.116 504 D HN 1.766 nan 8.370 nan 0.000 0.417 505 G N -1.029 107.806 108.800 0.058 0.000 2.179 505 G HA2 -0.394 3.566 3.960 0.000 0.000 0.257 505 G HA3 -0.394 3.566 3.960 0.000 0.000 0.257 505 G C 0.201 175.133 174.900 0.053 0.000 1.010 505 G CA 0.419 45.534 45.100 0.024 0.000 0.736 505 G HN 0.450 nan 8.290 nan 0.000 0.513 506 Y N 0.311 120.557 120.300 -0.089 0.000 2.480 506 Y HA 0.375 4.926 4.550 0.000 0.000 0.338 506 Y C -1.442 174.443 175.900 -0.025 0.000 1.220 506 Y CA -1.562 56.504 58.100 -0.058 0.000 1.430 506 Y CB 0.349 38.805 38.460 -0.006 0.000 1.311 506 Y HN 0.016 nan 8.280 nan 0.000 0.575 507 P HA -0.022 nan 4.420 nan 0.000 0.258 507 P C -0.444 176.969 177.300 0.189 0.000 1.187 507 P CA 0.212 63.401 63.100 0.150 0.000 0.767 507 P CB 0.305 32.122 31.700 0.194 0.000 0.770 508 R N 3.266 123.802 120.500 0.059 0.000 2.486 508 R HA -0.040 4.300 4.340 0.000 0.000 0.303 508 R C 0.644 176.907 176.300 -0.062 0.000 0.958 508 R CA 0.256 56.338 56.100 -0.030 0.000 1.077 508 R CB 0.082 30.343 30.300 -0.064 0.000 0.921 508 R HN 0.461 nan 8.270 nan 0.000 0.406 509 L N 2.901 124.016 121.223 -0.179 0.000 2.575 509 L HA -0.033 4.307 4.340 0.000 0.000 0.228 509 L C 1.939 178.393 176.870 -0.694 0.000 1.075 509 L CA 1.024 55.704 54.840 -0.267 0.000 0.867 509 L CB -0.313 41.652 42.059 -0.156 0.000 1.097 509 L HN 0.630 nan 8.230 nan 0.000 0.485 510 D N -0.066 119.728 120.400 -1.010 0.000 2.263 510 D HA -0.201 4.439 4.640 0.000 0.000 0.208 510 D C 0.739 176.746 176.300 -0.488 0.000 0.971 510 D CA 1.177 54.388 54.000 -1.316 0.000 0.867 510 D CB -0.332 40.019 40.800 -0.747 0.000 0.929 510 D HN 0.457 nan 8.370 nan 0.000 0.492 511 N N 0.101 118.628 118.700 -0.288 0.000 2.275 511 N HA 0.085 4.825 4.740 0.000 0.000 0.236 511 N C -0.466 174.997 175.510 -0.077 0.000 1.154 511 N CA -0.383 52.589 53.050 -0.130 0.000 0.866 511 N CB 0.360 38.789 38.487 -0.097 0.000 1.093 511 N HN 0.087 nan 8.380 nan 0.000 0.515 512 K N 0.132 120.485 120.400 -0.080 0.000 2.443 512 K HA 0.438 4.758 4.320 0.000 0.000 0.251 512 K C -1.934 174.678 176.600 0.021 0.000 0.972 512 K CA -1.854 54.421 56.287 -0.021 0.000 0.833 512 K CB 1.805 34.296 32.500 -0.015 0.000 1.317 512 K HN -0.305 nan 8.250 nan 0.000 0.441 513 P HA -0.306 nan 4.420 nan 0.000 0.257 513 P C 0.085 177.419 177.300 0.057 0.000 0.790 513 P CA 1.485 64.611 63.100 0.043 0.000 1.099 513 P CB -0.212 31.516 31.700 0.047 0.000 0.810 514 G N -1.172 107.668 108.800 0.066 0.000 2.448 514 G HA2 0.421 4.381 3.960 0.000 0.000 0.309 514 G HA3 0.421 4.381 3.960 0.000 0.000 0.309 514 G C -1.483 173.461 174.900 0.074 0.000 1.027 514 G CA 0.130 45.266 45.100 0.060 0.000 1.104 514 G HN 0.285 nan 8.290 nan 0.000 0.428 515 Y N 2.714 122.935 120.300 -0.132 0.000 2.433 515 Y HA 0.592 5.143 4.550 0.000 0.000 0.337 515 Y C -1.275 174.437 175.900 -0.315 0.000 1.026 515 Y CA -1.075 56.901 58.100 -0.206 0.000 1.037 515 Y CB 2.155 40.533 38.460 -0.136 0.000 1.245 515 Y HN 0.394 nan 8.280 nan 0.000 0.443 516 V N 5.264 124.392 119.914 -1.310 0.000 2.733 516 V HA 0.325 4.446 4.120 0.000 0.000 0.306 516 V C -1.168 174.227 176.094 -1.164 0.000 1.084 516 V CA -1.053 60.535 62.300 -1.186 0.000 0.905 516 V CB 1.972 33.008 31.823 -1.311 0.000 1.010 516 V HN 0.767 nan 8.190 nan 0.000 0.424 517 N N 1.943 120.187 118.700 -0.760 0.000 2.437 517 N HA 0.292 5.032 4.740 0.000 0.000 0.259 517 N C 1.026 176.337 175.510 -0.332 0.000 0.983 517 N CA 0.207 52.987 53.050 -0.450 0.000 0.937 517 N CB 1.862 40.203 38.487 -0.244 0.000 1.122 517 N HN 0.794 nan 8.380 nan 0.000 0.499 518 T N 0.712 115.088 114.554 -0.297 0.000 3.088 518 T HA 0.184 4.535 4.350 0.000 0.000 0.259 518 T C 1.486 175.727 174.700 -0.765 0.000 1.122 518 T CA 0.584 62.391 62.100 -0.488 0.000 1.095 518 T CB -0.430 68.197 68.868 -0.403 0.000 0.930 518 T HN 0.731 nan 8.240 nan 0.000 0.508 519 G N 1.081 109.636 108.800 -0.408 0.000 2.245 519 G HA2 -0.234 3.726 3.960 0.000 0.000 0.264 519 G HA3 -0.234 3.726 3.960 0.000 0.000 0.264 519 G C -0.085 174.715 174.900 -0.167 0.000 0.985 519 G CA 0.081 45.013 45.100 -0.281 0.000 0.625 519 G HN 0.562 nan 8.290 nan 0.000 0.536 520 F N 1.736 121.709 119.950 0.038 0.000 2.495 520 F HA 0.502 5.029 4.527 0.000 0.000 0.365 520 F C 1.047 176.881 175.800 0.057 0.000 1.090 520 F CA -1.556 56.471 58.000 0.046 0.000 1.235 520 F CB 0.306 39.332 39.000 0.043 0.000 1.119 520 F HN -0.112 nan 8.300 nan 0.000 0.562 521 I N 4.077 124.796 120.570 0.249 0.000 2.529 521 I HA 0.008 4.179 4.170 0.000 0.000 0.284 521 I C 1.283 177.505 176.117 0.176 0.000 1.082 521 I CA -0.779 60.631 61.300 0.183 0.000 1.406 521 I CB 0.365 38.467 38.000 0.171 0.000 1.405 521 I HN 0.582 nan 8.210 nan 0.000 0.548 522 D N 5.749 126.239 120.400 0.149 0.000 2.160 522 D HA -0.283 4.357 4.640 0.000 0.000 0.189 522 D C 1.823 178.201 176.300 0.129 0.000 1.003 522 D CA 2.013 56.089 54.000 0.126 0.000 0.846 522 D CB -0.564 40.303 40.800 0.111 0.000 0.949 522 D HN 0.570 nan 8.370 nan 0.000 0.446 523 A N 0.964 123.872 122.820 0.147 0.000 1.903 523 A HA -0.296 4.024 4.320 0.000 0.000 0.219 523 A C 2.180 179.931 177.584 0.278 0.000 1.191 523 A CA 2.304 54.462 52.037 0.202 0.000 0.638 523 A CB -0.668 18.442 19.000 0.184 0.000 0.823 523 A HN 0.343 nan 8.150 nan 0.000 0.451 524 E N -0.296 120.043 120.200 0.230 0.000 2.058 524 E HA -0.151 4.200 4.350 0.000 0.000 0.194 524 E C 2.149 178.778 176.600 0.050 0.000 0.997 524 E CA 1.451 57.914 56.400 0.105 0.000 0.801 524 E CB -0.700 29.058 29.700 0.096 0.000 0.746 524 E HN 0.416 nan 8.360 nan 0.000 0.450 525 V N 1.796 121.753 119.914 0.071 0.000 2.332 525 V HA -0.249 3.871 4.120 0.000 0.000 0.248 525 V C 2.457 178.591 176.094 0.066 0.000 1.055 525 V CA 1.576 63.895 62.300 0.032 0.000 1.038 525 V CB -0.499 31.358 31.823 0.056 0.000 0.651 525 V HN 0.152 nan 8.190 nan 0.000 0.450 526 L N 0.172 121.448 121.223 0.088 0.000 2.056 526 L HA -0.142 4.198 4.340 0.000 0.000 0.207 526 L C 2.398 179.352 176.870 0.140 0.000 1.078 526 L CA 2.187 57.090 54.840 0.107 0.000 0.749 526 L CB -0.817 41.296 42.059 0.089 0.000 0.901 526 L HN 0.272 nan 8.230 nan 0.000 0.433 527 K N -0.618 119.855 120.400 0.122 0.000 1.978 527 K HA -0.227 4.093 4.320 0.000 0.000 0.214 527 K C 2.037 178.649 176.600 0.020 0.000 1.049 527 K CA 1.732 58.057 56.287 0.063 0.000 0.939 527 K CB -0.458 31.980 32.500 -0.104 0.000 0.721 527 K HN 0.406 nan 8.250 nan 0.000 0.441 528 A N 0.725 123.537 122.820 -0.013 0.000 1.881 528 A HA -0.286 4.034 4.320 0.000 0.000 0.219 528 A C 2.156 179.755 177.584 0.024 0.000 1.215 528 A CA 2.124 54.147 52.037 -0.024 0.000 0.648 528 A CB -1.410 17.559 19.000 -0.050 0.000 0.832 528 A HN 0.675 nan 8.150 nan 0.000 0.455 529 Y N 1.392 121.668 120.300 -0.040 0.000 2.193 529 Y HA -0.252 4.298 4.550 0.000 0.000 0.285 529 Y C 2.101 178.000 175.900 -0.001 0.000 1.166 529 Y CA 2.168 60.258 58.100 -0.017 0.000 1.181 529 Y CB -0.224 38.231 38.460 -0.009 0.000 0.976 529 Y HN 0.499 nan 8.280 nan 0.000 0.520 530 I N -2.087 118.516 120.570 0.054 0.000 2.500 530 I HA -0.141 4.029 4.170 0.000 0.000 0.252 530 I C 1.930 178.008 176.117 -0.064 0.000 1.142 530 I CA 1.051 62.338 61.300 -0.021 0.000 1.451 530 I CB -0.743 37.298 38.000 0.069 0.000 1.093 530 I HN 0.231 nan 8.210 nan 0.000 0.430 531 Q N 2.463 122.233 119.800 -0.050 0.000 2.050 531 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 531 Q C 2.272 178.224 176.000 -0.080 0.000 0.980 531 Q CA 2.472 58.242 55.803 -0.056 0.000 0.840 531 Q CB -0.220 28.484 28.738 -0.056 0.000 0.898 531 Q HN 0.696 nan 8.270 nan 0.000 0.424 532 K N -0.455 119.878 120.400 -0.112 0.000 2.167 532 K HA 0.065 4.385 4.320 0.000 0.000 0.203 532 K C 1.687 178.191 176.600 -0.159 0.000 1.052 532 K CA 1.439 57.653 56.287 -0.122 0.000 0.956 532 K CB 0.038 32.466 32.500 -0.120 0.000 0.735 532 K HN -0.130 nan 8.250 nan 0.000 0.451 533 S N 0.912 116.459 115.700 -0.254 0.000 2.593 533 S HA 0.032 4.502 4.470 0.000 0.000 0.217 533 S C 0.434 174.967 174.600 -0.112 0.000 0.966 533 S CA -0.239 57.811 58.200 -0.250 0.000 0.914 533 S CB 0.186 63.082 63.200 -0.506 0.000 0.776 533 S HN 0.379 nan 8.310 nan 0.000 0.523 534 S N 2.754 118.406 115.700 -0.080 0.000 2.565 534 S HA 0.333 4.803 4.470 0.000 0.000 0.276 534 S C -2.552 172.035 174.600 -0.022 0.000 1.326 534 S CA -1.356 56.826 58.200 -0.031 0.000 1.045 534 S CB 0.152 63.338 63.200 -0.023 0.000 0.918 534 S HN 0.042 nan 8.310 nan 0.000 0.505 535 P HA 0.245 nan 4.420 nan 0.000 0.271 535 P C -0.966 176.358 177.300 0.039 0.000 1.216 535 P CA -0.252 62.857 63.100 0.016 0.000 0.771 535 P CB 0.326 32.035 31.700 0.015 0.000 0.864 536 L N 2.558 123.821 121.223 0.068 0.000 2.331 536 L HA 0.228 4.568 4.340 0.000 0.000 0.278 536 L C 0.550 177.503 176.870 0.139 0.000 1.106 536 L CA -0.085 54.840 54.840 0.141 0.000 0.824 536 L CB 0.355 42.506 42.059 0.154 0.000 1.142 536 L HN 0.372 nan 8.230 nan 0.000 0.443 537 D N 2.402 122.898 120.400 0.159 0.000 2.477 537 D HA 0.181 4.822 4.640 0.000 0.000 0.239 537 D C 0.901 177.281 176.300 0.133 0.000 1.102 537 D CA -0.499 53.556 54.000 0.091 0.000 0.901 537 D CB 1.339 42.148 40.800 0.014 0.000 1.026 537 D HN 0.224 nan 8.370 nan 0.000 0.515 538 V N 2.828 122.850 119.914 0.180 0.000 2.357 538 V HA -0.349 3.771 4.120 0.000 0.000 0.257 538 V C 2.426 178.613 176.094 0.155 0.000 1.082 538 V CA 2.470 64.904 62.300 0.222 0.000 1.078 538 V CB -0.827 31.084 31.823 0.146 0.000 0.663 538 V HN 0.717 nan 8.190 nan 0.000 0.455 539 S N -0.548 115.192 115.700 0.067 0.000 2.419 539 S HA -0.156 4.314 4.470 0.000 0.000 0.235 539 S C 1.811 176.392 174.600 -0.031 0.000 1.019 539 S CA 1.530 59.745 58.200 0.026 0.000 0.982 539 S CB -0.562 62.644 63.200 0.010 0.000 0.789 539 S HN 0.404 nan 8.310 nan 0.000 0.490 540 V N 0.007 119.836 119.914 -0.142 0.000 2.626 540 V HA -0.065 4.055 4.120 0.000 0.000 0.252 540 V C 1.324 177.188 176.094 -0.384 0.000 1.067 540 V CA 1.248 63.342 62.300 -0.343 0.000 1.081 540 V CB -1.023 30.430 31.823 -0.617 0.000 0.686 540 V HN 0.596 nan 8.190 nan 0.000 0.468 541 Y N -0.482 119.857 120.300 0.065 0.000 2.607 541 Y HA 0.365 4.915 4.550 0.000 0.000 0.266 541 Y C 0.823 176.761 175.900 0.064 0.000 1.178 541 Y CA -0.935 57.206 58.100 0.070 0.000 1.226 541 Y CB -0.211 38.297 38.460 0.081 0.000 1.144 541 Y HN 0.295 nan 8.280 nan 0.000 0.528 542 E N 2.547 122.835 120.200 0.147 0.000 2.180 542 E HA 0.162 4.512 4.350 0.000 0.000 0.283 542 E C -2.384 174.273 176.600 0.095 0.000 1.061 542 E CA -2.021 54.449 56.400 0.117 0.000 0.861 542 E CB 0.491 30.241 29.700 0.082 0.000 1.056 542 E HN 0.071 nan 8.360 nan 0.000 0.407 543 P HA -0.035 nan 4.420 nan 0.000 0.266 543 P C -0.002 177.337 177.300 0.066 0.000 1.195 543 P CA 0.005 63.158 63.100 0.089 0.000 0.768 543 P CB 0.638 32.405 31.700 0.111 0.000 0.838 544 K N 1.535 121.960 120.400 0.043 0.000 2.413 544 K HA 0.281 4.601 4.320 0.000 0.000 0.204 544 K C 1.078 177.689 176.600 0.019 0.000 1.041 544 K CA 0.354 56.658 56.287 0.029 0.000 1.082 544 K CB 0.371 32.880 32.500 0.016 0.000 0.871 544 K HN 0.791 nan 8.250 nan 0.000 0.535 545 G N 2.502 111.313 108.800 0.018 0.000 2.144 545 G HA2 -0.258 3.703 3.960 0.000 0.000 0.218 545 G HA3 -0.258 3.703 3.960 0.000 0.000 0.218 545 G C 0.735 175.595 174.900 -0.067 0.000 0.988 545 G CA 0.408 45.510 45.100 0.003 0.000 0.659 545 G HN 0.317 nan 8.290 nan 0.000 0.522 546 E N -0.151 119.987 120.200 -0.104 0.000 2.219 546 E HA -0.060 4.290 4.350 0.000 0.000 0.198 546 E C 0.978 177.340 176.600 -0.397 0.000 0.998 546 E CA 1.492 57.775 56.400 -0.196 0.000 0.818 546 E CB -0.340 29.254 29.700 -0.177 0.000 0.741 546 E HN 0.594 nan 8.360 nan 0.000 0.477 547 V N 1.621 121.284 119.914 -0.417 0.000 2.459 547 V HA 0.262 4.382 4.120 0.000 0.000 0.295 547 V C 0.712 176.598 176.094 -0.346 0.000 1.029 547 V CA 0.200 62.040 62.300 -0.767 0.000 0.874 547 V CB 1.632 33.079 31.823 -0.626 0.000 0.985 547 V HN 0.325 nan 8.190 nan 0.000 0.438 548 S N 1.431 116.947 115.700 -0.307 0.000 2.874 548 S HA 0.146 4.616 4.470 0.000 0.000 0.271 548 S C 0.724 175.550 174.600 0.375 0.000 1.061 548 S CA 0.129 58.381 58.200 0.087 0.000 1.029 548 S CB 0.298 63.538 63.200 0.068 0.000 0.925 548 S HN 0.697 nan 8.310 nan 0.000 0.459 549 W N 2.062 123.546 121.300 0.306 0.000 2.391 549 W HA -0.310 4.350 4.660 0.000 0.000 0.285 549 W C 0.581 177.172 176.519 0.120 0.000 1.775 549 W CA 1.467 58.935 57.345 0.204 0.000 1.876 549 W CB -2.125 27.451 29.460 0.193 0.000 0.932 549 W HN 1.111 nan 8.180 nan 0.000 0.457 550 Q N 0.000 120.044 119.800 0.407 0.000 2.315 550 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 550 Q CA 0.000 55.935 55.803 0.221 0.000 1.022 550 Q CB 0.000 28.838 28.738 0.168 0.000 1.108 550 Q HN 0.000 nan 8.270 nan 0.000 0.481