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 2f7z_1_E DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVP GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWTLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KNGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVSINEKCG KEFSEF 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.187 176.094 0.155 0.000 1.182 15 V CA 0.000 62.383 62.300 0.138 0.000 1.235 15 V CB 0.000 31.863 31.823 0.066 0.000 1.184 16 K N 1.346 121.790 120.400 0.073 0.000 2.059 16 K HA -0.272 4.365 4.320 0.529 0.000 0.212 16 K C 1.744 178.373 176.600 0.049 0.000 1.050 16 K CA 2.818 59.129 56.287 0.040 0.000 0.927 16 K CB -0.207 32.305 32.500 0.019 0.000 0.714 16 K HN 0.687 nan 8.250 nan 0.000 0.447 17 E N -0.428 119.817 120.200 0.074 0.000 2.110 17 E HA -0.154 4.513 4.350 0.529 0.000 0.193 17 E C 1.800 178.474 176.600 0.124 0.000 0.988 17 E CA 1.364 57.812 56.400 0.080 0.000 0.804 17 E CB -0.493 29.256 29.700 0.080 0.000 0.745 17 E HN 0.410 nan 8.360 nan 0.000 0.458 18 F N 1.394 121.345 119.950 0.002 0.000 2.074 18 F HA -0.073 4.765 4.527 0.519 0.000 0.293 18 F C 1.746 177.574 175.800 0.047 0.000 1.116 18 F CA 0.990 58.999 58.000 0.015 0.000 1.212 18 F CB -0.339 38.643 39.000 -0.029 0.000 0.998 18 F HN -0.081 nan 8.300 nan 0.000 0.471 19 L N 0.914 121.963 121.223 -0.290 0.000 2.051 19 L HA -0.263 4.395 4.340 0.529 0.000 0.214 19 L C 2.784 179.483 176.870 -0.284 0.000 1.076 19 L CA 2.003 56.601 54.840 -0.404 0.000 0.758 19 L CB -2.438 39.521 42.059 -0.167 0.000 0.890 19 L HN 0.385 nan 8.230 nan 0.000 0.433 20 A N -0.221 122.511 122.820 -0.146 0.000 1.851 20 A HA -0.227 4.410 4.320 0.529 0.000 0.216 20 A C 2.278 179.812 177.584 -0.084 0.000 1.195 20 A CA 1.688 53.671 52.037 -0.089 0.000 0.622 20 A CB -0.426 18.551 19.000 -0.038 0.000 0.831 20 A HN 0.257 nan 8.150 nan 0.000 0.444 21 K N -0.057 120.303 120.400 -0.065 0.000 2.089 21 K HA -0.203 4.435 4.320 0.529 0.000 0.210 21 K C 2.177 178.752 176.600 -0.042 0.000 1.048 21 K CA 1.614 57.888 56.287 -0.022 0.000 0.926 21 K CB -1.066 31.456 32.500 0.037 0.000 0.714 21 K HN 0.522 nan 8.250 nan 0.000 0.448 22 A N 1.308 124.030 122.820 -0.164 0.000 1.972 22 A HA -0.168 4.469 4.320 0.529 0.000 0.219 22 A C 2.219 179.782 177.584 -0.035 0.000 1.169 22 A CA 1.630 53.603 52.037 -0.107 0.000 0.635 22 A CB -0.312 18.516 19.000 -0.288 0.000 0.810 22 A HN 0.300 nan 8.150 nan 0.000 0.446 23 K N -0.258 120.092 120.400 -0.084 0.000 2.057 23 K HA -0.141 4.496 4.320 0.529 0.000 0.206 23 K C 1.867 178.510 176.600 0.071 0.000 1.050 23 K CA 1.524 57.798 56.287 -0.020 0.000 0.935 23 K CB -0.115 32.346 32.500 -0.066 0.000 0.715 23 K HN 0.652 nan 8.250 nan 0.000 0.439 24 E N 0.406 120.628 120.200 0.036 0.000 2.106 24 E HA -0.177 4.491 4.350 0.529 0.000 0.192 24 E C 1.701 178.340 176.600 0.064 0.000 0.984 24 E CA 0.828 57.254 56.400 0.043 0.000 0.806 24 E CB 0.026 29.742 29.700 0.028 0.000 0.750 24 E HN 0.295 nan 8.360 nan 0.000 0.458 25 D N 0.295 120.749 120.400 0.090 0.000 2.097 25 D HA -0.134 4.823 4.640 0.529 0.000 0.197 25 D C 1.753 178.140 176.300 0.146 0.000 0.984 25 D CA 0.705 54.772 54.000 0.112 0.000 0.826 25 D CB -0.037 40.846 40.800 0.139 0.000 0.973 25 D HN 0.064 nan 8.370 nan 0.000 0.460 26 F N 1.249 121.232 119.950 0.055 0.000 2.075 26 F HA -0.200 4.646 4.527 0.531 0.000 0.297 26 F C 2.082 177.950 175.800 0.114 0.000 1.113 26 F CA 0.905 58.950 58.000 0.076 0.000 1.218 26 F CB -0.550 38.444 39.000 -0.010 0.000 0.984 26 F HN -0.086 nan 8.300 nan 0.000 0.472 27 L N 0.849 122.026 121.223 -0.077 0.000 2.079 27 L HA -0.219 4.438 4.340 0.529 0.000 0.210 27 L C 2.392 179.224 176.870 -0.063 0.000 1.081 27 L CA 1.652 56.413 54.840 -0.132 0.000 0.752 27 L CB -1.127 40.940 42.059 0.013 0.000 0.896 27 L HN 0.076 nan 8.230 nan 0.000 0.433 28 K N -0.212 120.171 120.400 -0.029 0.000 2.025 28 K HA -0.131 4.506 4.320 0.529 0.000 0.207 28 K C 2.049 178.622 176.600 -0.045 0.000 1.049 28 K CA 1.227 57.505 56.287 -0.016 0.000 0.933 28 K CB -0.268 32.236 32.500 0.006 0.000 0.714 28 K HN 0.369 nan 8.250 nan 0.000 0.438 29 K N -0.071 120.294 120.400 -0.059 0.000 2.057 29 K HA -0.152 4.485 4.320 0.529 0.000 0.207 29 K C 1.947 178.470 176.600 -0.128 0.000 1.049 29 K CA 1.061 57.306 56.287 -0.069 0.000 0.931 29 K CB -0.253 32.235 32.500 -0.020 0.000 0.714 29 K HN 0.349 nan 8.250 nan 0.000 0.440 30 W N 2.785 123.815 121.300 -0.451 0.000 2.342 30 W HA -0.222 4.753 4.660 0.525 0.000 0.297 30 W C 1.138 177.506 176.519 -0.252 0.000 1.213 30 W CA 1.657 58.713 57.345 -0.482 0.000 1.251 30 W CB -0.032 28.869 29.460 -0.932 0.000 1.136 30 W HN 0.168 nan 8.180 nan 0.000 0.526 31 E N -0.349 119.758 120.200 -0.155 0.000 2.107 31 E HA -0.119 4.549 4.350 0.529 0.000 0.191 31 E C 0.364 176.845 176.600 -0.199 0.000 0.982 31 E CA 0.747 57.046 56.400 -0.168 0.000 0.809 31 E CB -0.201 29.493 29.700 -0.010 0.000 0.756 31 E HN 0.154 nan 8.360 nan 0.000 0.459 32 N N 1.581 120.186 118.700 -0.158 0.000 2.813 32 N HA 0.164 5.222 4.740 0.529 0.000 0.282 32 N C -2.636 172.792 175.510 -0.136 0.000 1.748 32 N CA -0.830 52.142 53.050 -0.130 0.000 0.860 32 N CB 1.236 39.677 38.487 -0.077 0.000 1.204 32 N HN 0.093 nan 8.380 nan 0.000 0.490 33 P HA 0.084 nan 4.420 nan 0.000 0.268 33 P C 0.132 177.353 177.300 -0.132 0.000 1.204 33 P CA -0.103 62.892 63.100 -0.174 0.000 0.768 33 P CB 0.954 32.505 31.700 -0.249 0.000 0.842 34 A N 3.886 126.644 122.820 -0.102 0.000 2.455 34 A HA 0.168 4.805 4.320 0.529 0.000 0.244 34 A C 0.360 177.888 177.584 -0.092 0.000 1.099 34 A CA 0.409 52.403 52.037 -0.072 0.000 0.786 34 A CB -0.098 18.875 19.000 -0.045 0.000 1.051 34 A HN 0.687 nan 8.150 nan 0.000 0.508 35 Q N -1.407 118.367 119.800 -0.044 0.000 2.648 35 Q HA 0.251 4.909 4.340 0.529 0.000 0.300 35 Q C -0.963 175.066 176.000 0.048 0.000 0.954 35 Q CA -1.179 54.604 55.803 -0.032 0.000 0.757 35 Q CB 1.257 29.980 28.738 -0.024 0.000 1.482 35 Q HN 0.787 nan 8.270 nan 0.000 0.437 36 N N 1.322 120.081 118.700 0.099 0.000 2.837 36 N HA -0.176 4.881 4.740 0.529 0.000 0.293 36 N C 0.050 175.631 175.510 0.118 0.000 1.035 36 N CA 1.246 54.378 53.050 0.136 0.000 0.831 36 N CB -0.340 38.195 38.487 0.080 0.000 0.957 36 N HN 0.573 nan 8.380 nan 0.000 0.594 37 T N -2.321 112.348 114.554 0.190 0.000 3.163 37 T HA 0.637 5.304 4.350 0.529 0.000 0.252 37 T C 0.482 175.267 174.700 0.141 0.000 1.056 37 T CA 0.175 62.396 62.100 0.201 0.000 0.947 37 T CB 0.282 69.322 68.868 0.287 0.000 1.016 37 T HN 0.538 nan 8.240 nan 0.000 0.554 38 A N 0.230 123.005 122.820 -0.074 0.000 2.402 38 A HA 0.607 5.244 4.320 0.529 0.000 0.295 38 A C -1.932 175.097 177.584 -0.926 0.000 1.001 38 A CA -1.098 50.696 52.037 -0.405 0.000 0.592 38 A CB 0.296 18.952 19.000 -0.573 0.000 1.404 38 A HN 0.433 nan 8.150 nan 0.000 0.493 39 H N -0.499 117.979 119.070 -0.986 0.000 2.797 39 H HA 0.601 5.475 4.556 0.529 0.000 0.372 39 H C 1.143 176.015 175.328 -0.760 0.000 1.168 39 H CA -0.130 55.369 56.048 -0.915 0.000 1.163 39 H CB 1.664 31.177 29.762 -0.416 0.000 1.778 39 H HN 0.604 nan 8.280 nan 0.000 0.551 40 L N 0.863 121.922 121.223 -0.274 0.000 1.989 40 L HA -0.154 4.504 4.340 0.529 0.000 0.211 40 L C 1.150 178.069 176.870 0.082 0.000 1.071 40 L CA 1.975 56.851 54.840 0.060 0.000 0.749 40 L CB -0.133 41.904 42.059 -0.036 0.000 0.890 40 L HN 0.846 nan 8.230 nan 0.000 0.431 41 D N -0.887 119.511 120.400 -0.003 0.000 2.368 41 D HA -0.211 4.746 4.640 0.529 0.000 0.250 41 D C 1.423 177.649 176.300 -0.122 0.000 1.142 41 D CA 0.533 54.514 54.000 -0.032 0.000 0.925 41 D CB -0.046 40.732 40.800 -0.037 0.000 0.896 41 D HN 0.555 nan 8.370 nan 0.000 0.525 42 Q N -1.118 118.536 119.800 -0.243 0.000 2.317 42 Q HA 0.168 4.826 4.340 0.529 0.000 0.220 42 Q C -0.299 175.409 176.000 -0.486 0.000 0.873 42 Q CA 0.065 55.598 55.803 -0.450 0.000 0.936 42 Q CB 0.568 28.889 28.738 -0.696 0.000 1.105 42 Q HN 0.204 nan 8.270 nan 0.000 0.520 43 F N 0.451 120.418 119.950 0.029 0.000 2.523 43 F HA 0.355 5.200 4.527 0.531 0.000 0.329 43 F C 0.089 175.926 175.800 0.061 0.000 1.061 43 F CA -1.123 56.932 58.000 0.092 0.000 0.967 43 F CB 1.239 40.300 39.000 0.101 0.000 1.218 43 F HN -0.231 nan 8.300 nan 0.000 0.480 44 E N 1.987 122.365 120.200 0.296 0.000 2.155 44 E HA 0.317 4.984 4.350 0.529 0.000 0.264 44 E C -0.683 176.014 176.600 0.162 0.000 0.886 44 E CA -0.772 55.733 56.400 0.174 0.000 0.752 44 E CB 0.924 30.698 29.700 0.124 0.000 1.133 44 E HN 0.547 nan 8.360 nan 0.000 0.414 45 R N 3.992 124.565 120.500 0.122 0.000 2.623 45 R HA 0.156 4.814 4.340 0.529 0.000 0.271 45 R C 0.631 176.975 176.300 0.073 0.000 1.043 45 R CA 0.631 56.786 56.100 0.091 0.000 1.083 45 R CB 0.620 30.965 30.300 0.075 0.000 0.974 45 R HN 0.679 nan 8.270 nan 0.000 0.436 46 I N 0.434 121.036 120.570 0.053 0.000 4.193 46 I HA 0.129 4.616 4.170 0.529 0.000 0.287 46 I C 0.211 176.345 176.117 0.029 0.000 1.175 46 I CA 0.023 61.344 61.300 0.034 0.000 1.320 46 I CB 0.569 38.573 38.000 0.006 0.000 1.523 46 I HN 0.430 nan 8.210 nan 0.000 0.450 47 K N 0.264 120.676 120.400 0.021 0.000 2.607 47 K HA 0.360 4.998 4.320 0.529 0.000 0.287 47 K C -1.389 175.227 176.600 0.027 0.000 0.996 47 K CA -0.421 55.888 56.287 0.037 0.000 0.876 47 K CB 2.328 34.854 32.500 0.044 0.000 1.496 47 K HN -0.228 nan 8.250 nan 0.000 0.415 48 T N 3.393 117.986 114.554 0.064 0.000 2.832 48 T HA 0.278 4.945 4.350 0.529 0.000 0.313 48 T C 1.054 175.802 174.700 0.080 0.000 1.035 48 T CA -0.437 61.684 62.100 0.035 0.000 0.950 48 T CB 0.200 69.100 68.868 0.052 0.000 0.984 48 T HN 0.415 nan 8.240 nan 0.000 0.486 49 L N 1.751 122.934 121.223 -0.066 0.000 2.478 49 L HA 0.341 4.998 4.340 0.529 0.000 0.223 49 L C 1.337 178.185 176.870 -0.036 0.000 1.140 49 L CA -0.054 54.720 54.840 -0.109 0.000 0.842 49 L CB -0.206 41.538 42.059 -0.526 0.000 0.953 49 L HN 0.672 nan 8.230 nan 0.000 0.452 50 G N -1.293 107.282 108.800 -0.374 0.000 2.655 50 G HA2 0.433 4.711 3.960 0.529 0.000 0.296 50 G HA3 0.433 4.711 3.960 0.529 0.000 0.296 50 G C -1.642 172.846 174.900 -0.687 0.000 1.485 50 G CA -0.239 44.477 45.100 -0.640 0.000 0.869 50 G HN -0.239 nan 8.290 nan 0.000 0.540 51 T N -1.123 112.988 114.554 -0.737 0.000 2.883 51 T HA 0.946 5.613 4.350 0.529 0.000 0.296 51 T C 0.236 174.780 174.700 -0.260 0.000 1.117 51 T CA 0.754 62.599 62.100 -0.425 0.000 1.006 51 T CB 1.717 70.356 68.868 -0.382 0.000 1.191 51 T HN 2.171 nan 8.240 nan 0.000 0.508 52 G N 0.643 109.318 108.800 -0.207 0.000 2.364 52 G HA2 0.422 4.699 3.960 0.529 0.000 0.286 52 G HA3 0.422 4.699 3.960 0.529 0.000 0.286 52 G C 0.678 175.444 174.900 -0.225 0.000 1.241 52 G CA 0.645 45.623 45.100 -0.203 0.000 0.887 52 G HN 0.968 nan 8.290 nan 0.000 0.484 53 S N -0.739 114.782 115.700 -0.298 0.000 2.355 53 S HA -0.276 4.512 4.470 0.529 0.000 0.318 53 S C 1.809 176.290 174.600 -0.199 0.000 1.057 53 S CA 3.443 61.460 58.200 -0.305 0.000 1.684 53 S CB -0.665 62.203 63.200 -0.554 0.000 1.408 53 S HN 1.369 nan 8.310 nan 0.000 0.465 54 F N -0.017 119.906 119.950 -0.046 0.000 2.654 54 F HA 0.774 5.617 4.527 0.527 0.000 0.303 54 F C 0.599 176.341 175.800 -0.096 0.000 1.099 54 F CA -0.343 57.620 58.000 -0.062 0.000 1.270 54 F CB -0.144 38.823 39.000 -0.056 0.000 1.024 54 F HN 0.427 nan 8.300 nan 0.000 0.548 55 G N 0.816 109.605 108.800 -0.019 0.000 2.619 55 G HA2 0.687 4.965 3.960 0.529 0.000 0.305 55 G HA3 0.687 4.965 3.960 0.529 0.000 0.305 55 G C -1.700 173.136 174.900 -0.107 0.000 1.330 55 G CA -1.155 43.936 45.100 -0.015 0.000 0.789 55 G HN 0.396 nan 8.290 nan 0.000 0.487 56 R N -1.787 118.656 120.500 -0.095 0.000 2.710 56 R HA 0.745 5.402 4.340 0.529 0.000 0.270 56 R C -2.084 174.153 176.300 -0.104 0.000 1.021 56 R CA -0.841 55.179 56.100 -0.132 0.000 0.889 56 R CB 1.794 32.025 30.300 -0.115 0.000 1.243 56 R HN 0.496 nan 8.270 nan 0.000 0.464 57 V N 2.725 122.561 119.914 -0.129 0.000 2.487 57 V HA 0.458 4.896 4.120 0.529 0.000 0.298 57 V C -0.128 175.916 176.094 -0.083 0.000 1.028 57 V CA -0.688 61.561 62.300 -0.086 0.000 0.860 57 V CB 1.657 33.431 31.823 -0.081 0.000 0.991 57 V HN 0.664 nan 8.190 nan 0.000 0.427 58 M N 4.846 124.421 119.600 -0.041 0.000 2.598 58 M HA 0.551 5.349 4.480 0.529 0.000 0.317 58 M C -0.699 175.594 176.300 -0.011 0.000 1.201 58 M CA -0.746 54.539 55.300 -0.026 0.000 0.971 58 M CB 2.262 34.864 32.600 0.002 0.000 1.657 58 M HN 0.391 nan 8.290 nan 0.000 0.470 59 L N 3.020 124.229 121.223 -0.023 0.000 2.260 59 L HA 0.530 5.188 4.340 0.529 0.000 0.289 59 L C -1.332 175.529 176.870 -0.015 0.000 1.057 59 L CA -0.257 54.556 54.840 -0.045 0.000 0.811 59 L CB 0.894 42.874 42.059 -0.131 0.000 1.184 59 L HN 0.554 nan 8.230 nan 0.000 0.429 60 V N 6.287 126.231 119.914 0.051 0.000 2.960 60 V HA 0.491 4.929 4.120 0.529 0.000 0.315 60 V C -0.558 175.705 176.094 0.282 0.000 1.087 60 V CA -0.830 61.556 62.300 0.143 0.000 0.982 60 V CB 2.595 34.482 31.823 0.106 0.000 1.039 60 V HN 0.844 nan 8.190 nan 0.000 0.437 61 K N 2.513 123.111 120.400 0.329 0.000 2.221 61 K HA 0.450 5.087 4.320 0.529 0.000 0.258 61 K C -1.421 175.434 176.600 0.425 0.000 0.944 61 K CA -0.669 55.817 56.287 0.332 0.000 0.823 61 K CB 1.041 33.673 32.500 0.220 0.000 1.113 61 K HN 0.877 nan 8.250 nan 0.000 0.431 62 H N 4.499 123.736 119.070 0.278 0.000 2.641 62 H HA 0.180 5.054 4.556 0.530 0.000 0.295 62 H C 0.647 175.986 175.328 0.018 0.000 1.070 62 H CA -0.273 55.901 56.048 0.210 0.000 1.257 62 H CB 0.681 30.718 29.762 0.459 0.000 1.393 62 H HN 0.690 nan 8.280 nan 0.000 0.464 63 M N 2.582 122.044 119.600 -0.229 0.000 2.605 63 M HA -0.229 4.568 4.480 0.529 0.000 0.269 63 M C 2.174 178.274 176.300 -0.333 0.000 1.064 63 M CA 2.007 57.161 55.300 -0.244 0.000 1.078 63 M CB -0.381 32.093 32.600 -0.210 0.000 1.234 63 M HN 0.764 nan 8.290 nan 0.000 0.483 64 E N -0.364 119.552 120.200 -0.473 0.000 2.301 64 E HA -0.324 4.344 4.350 0.529 0.000 0.224 64 E C 1.717 178.186 176.600 -0.219 0.000 1.092 64 E CA 2.632 58.821 56.400 -0.351 0.000 0.913 64 E CB -1.694 27.766 29.700 -0.400 0.000 0.776 64 E HN 0.771 nan 8.360 nan 0.000 0.465 65 T N -4.791 109.633 114.554 -0.216 0.000 3.010 65 T HA 0.476 5.144 4.350 0.529 0.000 0.257 65 T C 1.476 176.159 174.700 -0.028 0.000 1.020 65 T CA 0.694 62.780 62.100 -0.025 0.000 0.938 65 T CB 0.727 69.685 68.868 0.150 0.000 1.049 65 T HN 0.463 nan 8.240 nan 0.000 0.522 66 G N 2.041 110.795 108.800 -0.076 0.000 2.168 66 G HA2 -0.264 4.013 3.960 0.529 0.000 0.263 66 G HA3 -0.264 4.013 3.960 0.529 0.000 0.263 66 G C 0.042 174.824 174.900 -0.196 0.000 0.977 66 G CA 0.078 45.113 45.100 -0.108 0.000 0.659 66 G HN 0.618 nan 8.290 nan 0.000 0.533 67 N N 0.306 118.942 118.700 -0.107 0.000 2.347 67 N HA 0.440 5.497 4.740 0.529 0.000 0.253 67 N C -0.051 175.200 175.510 -0.431 0.000 1.274 67 N CA 0.056 52.944 53.050 -0.269 0.000 0.941 67 N CB 0.338 38.713 38.487 -0.187 0.000 1.200 67 N HN 0.329 nan 8.380 nan 0.000 0.514 68 H N -0.267 118.579 119.070 -0.372 0.000 2.621 68 H HA 0.498 5.370 4.556 0.527 0.000 0.360 68 H C -0.729 174.262 175.328 -0.561 0.000 1.163 68 H CA -0.046 55.803 56.048 -0.332 0.000 1.194 68 H CB 1.110 30.673 29.762 -0.331 0.000 1.649 68 H HN 0.467 nan 8.280 nan 0.000 0.532 69 Y N -1.114 119.340 120.300 0.256 0.000 2.624 69 Y HA 0.471 5.334 4.550 0.522 0.000 0.334 69 Y C -0.313 175.682 175.900 0.158 0.000 1.155 69 Y CA -1.044 57.190 58.100 0.223 0.000 1.046 69 Y CB 1.345 39.917 38.460 0.186 0.000 1.316 69 Y HN 0.727 nan 8.280 nan 0.000 0.457 70 A N 2.584 125.608 122.820 0.339 0.000 2.306 70 A HA 0.732 5.370 4.320 0.529 0.000 0.314 70 A C -0.702 176.940 177.584 0.097 0.000 1.164 70 A CA -0.625 51.523 52.037 0.186 0.000 0.822 70 A CB 0.652 19.741 19.000 0.148 0.000 1.130 70 A HN 0.778 nan 8.150 nan 0.000 0.496 71 M N 3.375 122.988 119.600 0.022 0.000 2.018 71 M HA 0.315 5.112 4.480 0.529 0.000 0.311 71 M C -0.522 175.770 176.300 -0.013 0.000 0.928 71 M CA -0.385 54.894 55.300 -0.034 0.000 0.911 71 M CB 0.489 33.022 32.600 -0.113 0.000 1.447 71 M HN 0.717 nan 8.290 nan 0.000 0.407 72 K N 5.466 125.861 120.400 -0.009 0.000 2.383 72 K HA 0.351 4.989 4.320 0.529 0.000 0.286 72 K C -1.224 175.349 176.600 -0.044 0.000 1.051 72 K CA 0.079 56.356 56.287 -0.018 0.000 0.974 72 K CB 0.455 32.957 32.500 0.003 0.000 0.968 72 K HN 0.728 nan 8.250 nan 0.000 0.475 73 I N 6.124 126.659 120.570 -0.059 0.000 2.362 73 I HA 0.207 4.694 4.170 0.529 0.000 0.289 73 I C -0.796 175.213 176.117 -0.179 0.000 0.994 73 I CA -1.027 60.191 61.300 -0.137 0.000 1.158 73 I CB 1.277 39.260 38.000 -0.028 0.000 1.315 73 I HN 0.318 nan 8.210 nan 0.000 0.451 74 L N 5.353 126.375 121.223 -0.336 0.000 2.305 74 L HA 0.349 5.007 4.340 0.529 0.000 0.284 74 L C -0.010 176.635 176.870 -0.374 0.000 1.013 74 L CA -0.246 54.432 54.840 -0.270 0.000 0.819 74 L CB 1.287 43.130 42.059 -0.361 0.000 1.227 74 L HN 0.574 nan 8.230 nan 0.000 0.417 75 D N 3.497 123.773 120.400 -0.206 0.000 2.344 75 D HA 0.034 4.991 4.640 0.529 0.000 0.253 75 D C 1.091 177.222 176.300 -0.282 0.000 1.255 75 D CA 0.018 53.893 54.000 -0.208 0.000 0.894 75 D CB 1.075 41.830 40.800 -0.075 0.000 1.067 75 D HN 0.460 nan 8.370 nan 0.000 0.492 76 K N 2.448 122.603 120.400 -0.408 0.000 2.089 76 K HA -0.231 4.407 4.320 0.529 0.000 0.210 76 K C 1.842 178.370 176.600 -0.120 0.000 1.048 76 K CA 1.473 57.477 56.287 -0.471 0.000 0.926 76 K CB 0.162 32.332 32.500 -0.550 0.000 0.714 76 K HN 0.582 nan 8.250 nan 0.000 0.448 77 Q N 0.407 120.162 119.800 -0.075 0.000 2.172 77 Q HA -0.098 4.560 4.340 0.529 0.000 0.200 77 Q C 1.790 177.786 176.000 -0.006 0.000 0.964 77 Q CA 1.022 56.820 55.803 -0.009 0.000 0.855 77 Q CB 0.021 28.754 28.738 -0.009 0.000 0.918 77 Q HN 0.279 nan 8.270 nan 0.000 0.444 78 K N 0.226 120.614 120.400 -0.020 0.000 2.288 78 K HA -0.037 4.600 4.320 0.529 0.000 0.201 78 K C 1.966 178.570 176.600 0.007 0.000 1.048 78 K CA 0.732 57.038 56.287 0.032 0.000 0.956 78 K CB 0.195 32.744 32.500 0.081 0.000 0.746 78 K HN 0.025 nan 8.250 nan 0.000 0.461 79 V N 0.811 120.649 119.914 -0.127 0.000 2.407 79 V HA -0.170 4.268 4.120 0.529 0.000 0.245 79 V C 2.239 178.283 176.094 -0.083 0.000 1.041 79 V CA 1.148 63.276 62.300 -0.286 0.000 1.040 79 V CB -0.132 31.474 31.823 -0.361 0.000 0.671 79 V HN 0.017 nan 8.190 nan 0.000 0.455 80 V N 0.125 120.047 119.914 0.014 0.000 2.332 80 V HA -0.298 4.139 4.120 0.529 0.000 0.248 80 V C 2.454 178.545 176.094 -0.005 0.000 1.055 80 V CA 2.063 64.367 62.300 0.007 0.000 1.038 80 V CB -0.774 31.067 31.823 0.030 0.000 0.651 80 V HN 0.539 nan 8.190 nan 0.000 0.450 81 K N -0.114 120.293 120.400 0.012 0.000 2.097 81 K HA -0.076 4.562 4.320 0.529 0.000 0.206 81 K C 1.756 178.377 176.600 0.035 0.000 1.049 81 K CA 1.246 57.546 56.287 0.023 0.000 0.933 81 K CB -0.242 32.279 32.500 0.034 0.000 0.717 81 K HN 0.384 nan 8.250 nan 0.000 0.442 82 L N 0.991 122.248 121.223 0.056 0.000 2.627 82 L HA 0.066 4.723 4.340 0.529 0.000 0.232 82 L C -0.300 176.604 176.870 0.057 0.000 1.150 82 L CA 0.017 54.912 54.840 0.093 0.000 0.917 82 L CB -0.310 41.872 42.059 0.204 0.000 1.104 82 L HN 0.124 nan 8.230 nan 0.000 0.445 83 K N 0.903 121.305 120.400 0.002 0.000 3.451 83 K HA -0.214 4.423 4.320 0.529 0.000 0.273 83 K C 0.283 176.839 176.600 -0.073 0.000 0.944 83 K CA 0.110 56.373 56.287 -0.040 0.000 0.734 83 K CB -0.807 31.673 32.500 -0.033 0.000 1.437 83 K HN 0.296 nan 8.250 nan 0.000 0.454 84 Q N -0.574 119.174 119.800 -0.087 0.000 2.159 84 Q HA 0.201 4.859 4.340 0.529 0.000 0.217 84 Q C 1.510 177.452 176.000 -0.097 0.000 0.818 84 Q CA 0.042 55.784 55.803 -0.102 0.000 1.008 84 Q CB 0.352 29.020 28.738 -0.117 0.000 1.148 84 Q HN 0.542 nan 8.270 nan 0.000 0.491 85 I N 0.197 120.703 120.570 -0.106 0.000 2.151 85 I HA -0.303 4.184 4.170 0.529 0.000 0.243 85 I C 2.185 178.271 176.117 -0.051 0.000 1.080 85 I CA 1.481 62.710 61.300 -0.118 0.000 1.339 85 I CB -0.184 37.638 38.000 -0.297 0.000 1.039 85 I HN 0.107 nan 8.210 nan 0.000 0.409 86 E N 0.749 120.911 120.200 -0.064 0.000 2.106 86 E HA -0.197 4.470 4.350 0.529 0.000 0.192 86 E C 2.074 178.783 176.600 0.183 0.000 0.984 86 E CA 1.602 58.016 56.400 0.023 0.000 0.806 86 E CB -0.258 29.438 29.700 -0.007 0.000 0.750 86 E HN 0.589 nan 8.360 nan 0.000 0.458 87 H N -1.682 117.446 119.070 0.097 0.000 2.428 87 H HA 0.002 4.877 4.556 0.532 0.000 0.296 87 H C 1.656 177.051 175.328 0.112 0.000 1.062 87 H CA 1.263 57.392 56.048 0.135 0.000 1.350 87 H CB 0.326 30.198 29.762 0.184 0.000 1.403 87 H HN 0.132 nan 8.280 nan 0.000 0.533 88 T N 0.987 115.661 114.554 0.199 0.000 2.867 88 T HA -0.077 4.591 4.350 0.529 0.000 0.268 88 T C 2.093 176.940 174.700 0.245 0.000 1.057 88 T CA 0.685 62.880 62.100 0.159 0.000 1.136 88 T CB -0.068 68.844 68.868 0.072 0.000 0.874 88 T HN 0.229 nan 8.240 nan 0.000 0.466 89 L N 0.983 122.346 121.223 0.233 0.000 2.109 89 L HA -0.026 4.631 4.340 0.529 0.000 0.207 89 L C 2.536 179.516 176.870 0.183 0.000 1.086 89 L CA 0.738 55.708 54.840 0.218 0.000 0.760 89 L CB -0.548 41.596 42.059 0.141 0.000 0.910 89 L HN 0.207 nan 8.230 nan 0.000 0.437 90 N N 0.129 118.960 118.700 0.218 0.000 2.084 90 N HA -0.221 4.836 4.740 0.529 0.000 0.190 90 N C 1.724 177.395 175.510 0.268 0.000 1.030 90 N CA 1.195 54.401 53.050 0.260 0.000 0.849 90 N CB -0.168 38.483 38.487 0.272 0.000 1.012 90 N HN 0.388 nan 8.380 nan 0.000 0.423 91 E N 1.097 121.445 120.200 0.246 0.000 2.049 91 E HA -0.218 4.449 4.350 0.529 0.000 0.198 91 E C 1.892 178.614 176.600 0.204 0.000 1.007 91 E CA 1.233 57.785 56.400 0.253 0.000 0.809 91 E CB 0.108 29.938 29.700 0.215 0.000 0.749 91 E HN 0.099 nan 8.360 nan 0.000 0.450 92 K N 0.840 121.342 120.400 0.170 0.000 2.057 92 K HA -0.165 4.473 4.320 0.529 0.000 0.206 92 K C 2.259 178.852 176.600 -0.011 0.000 1.050 92 K CA 1.146 57.455 56.287 0.036 0.000 0.935 92 K CB -0.241 32.189 32.500 -0.118 0.000 0.715 92 K HN 0.040 nan 8.250 nan 0.000 0.439 93 R N 0.497 121.012 120.500 0.024 0.000 2.070 93 R HA -0.046 4.611 4.340 0.529 0.000 0.233 93 R C 2.503 178.924 176.300 0.201 0.000 1.137 93 R CA 1.520 57.612 56.100 -0.013 0.000 0.945 93 R CB -0.284 29.935 30.300 -0.134 0.000 0.845 93 R HN 0.149 nan 8.270 nan 0.000 0.430 94 I N 0.825 121.630 120.570 0.391 0.000 2.142 94 I HA -0.325 4.162 4.170 0.529 0.000 0.240 94 I C 2.463 178.787 176.117 0.345 0.000 1.078 94 I CA 1.213 62.842 61.300 0.548 0.000 1.343 94 I CB -0.341 37.981 38.000 0.537 0.000 1.046 94 I HN 0.311 nan 8.210 nan 0.000 0.405 95 L N 0.657 121.967 121.223 0.145 0.000 2.043 95 L HA -0.284 4.374 4.340 0.529 0.000 0.212 95 L C 2.755 179.622 176.870 -0.005 0.000 1.075 95 L CA 1.933 56.734 54.840 -0.065 0.000 0.752 95 L CB -0.379 41.600 42.059 -0.133 0.000 0.891 95 L HN 0.456 nan 8.230 nan 0.000 0.432 96 Q N -1.018 118.794 119.800 0.021 0.000 2.245 96 Q HA -0.035 4.622 4.340 0.529 0.000 0.201 96 Q C 1.837 177.875 176.000 0.064 0.000 0.955 96 Q CA 1.325 57.129 55.803 0.001 0.000 0.870 96 Q CB -0.439 28.267 28.738 -0.054 0.000 0.945 96 Q HN 0.340 nan 8.270 nan 0.000 0.461 97 A N 1.181 124.093 122.820 0.153 0.000 2.021 97 A HA 0.236 4.873 4.320 0.529 0.000 0.216 97 A C 1.141 178.990 177.584 0.442 0.000 1.163 97 A CA 0.505 52.670 52.037 0.213 0.000 0.676 97 A CB -0.477 18.604 19.000 0.135 0.000 0.818 97 A HN 0.345 nan 8.150 nan 0.000 0.453 98 V N -1.707 118.472 119.914 0.442 0.000 3.214 98 V HA 0.499 4.936 4.120 0.529 0.000 0.306 98 V C -0.149 176.128 176.094 0.305 0.000 1.078 98 V CA -0.718 61.853 62.300 0.451 0.000 1.077 98 V CB 1.170 33.215 31.823 0.369 0.000 1.121 98 V HN 0.467 nan 8.190 nan 0.000 0.468 99 N N 0.514 119.413 118.700 0.332 0.000 2.929 99 N HA 0.361 5.418 4.740 0.529 0.000 0.245 99 N C -2.305 173.210 175.510 0.009 0.000 1.081 99 N CA -0.245 52.901 53.050 0.161 0.000 1.048 99 N CB 1.966 40.565 38.487 0.187 0.000 1.629 99 N HN 0.792 nan 8.380 nan 0.000 0.598 100 F N 4.541 124.323 119.950 -0.280 0.000 2.708 100 F HA 0.416 5.233 4.527 0.484 0.000 0.309 100 F C -1.847 173.756 175.800 -0.328 0.000 1.120 100 F CA -1.189 56.551 58.000 -0.434 0.000 0.978 100 F CB 1.528 40.059 39.000 -0.782 0.000 1.283 100 F HN 0.224 nan 8.300 nan 0.000 0.439 101 P HA -0.146 nan 4.420 nan 0.000 0.222 101 P C 0.311 177.241 177.300 -0.617 0.000 1.142 101 P CA 1.589 64.077 63.100 -1.020 0.000 0.788 101 P CB -0.033 30.713 31.700 -1.590 0.000 0.767 102 F N -0.821 119.086 119.950 -0.072 0.000 2.805 102 F HA 0.388 4.965 4.527 0.083 0.000 0.317 102 F C 0.721 176.613 175.800 0.153 0.000 1.146 102 F CA -0.997 57.058 58.000 0.091 0.000 1.265 102 F CB -0.135 38.975 39.000 0.184 0.000 0.992 102 F HN -0.236 nan 8.300 nan 0.000 0.511 103 L N 1.112 122.475 121.223 0.234 0.000 2.386 103 L HA 0.543 5.200 4.340 0.529 0.000 0.271 103 L C -0.195 176.740 176.870 0.109 0.000 0.993 103 L CA -1.479 53.486 54.840 0.208 0.000 0.819 103 L CB 2.408 44.590 42.059 0.204 0.000 1.294 103 L HN -0.131 nan 8.230 nan 0.000 0.414 104 V N 0.322 120.298 119.914 0.104 0.000 2.540 104 V HA 0.137 4.575 4.120 0.529 0.000 0.297 104 V C 0.340 176.439 176.094 0.009 0.000 1.024 104 V CA -0.508 61.831 62.300 0.066 0.000 1.105 104 V CB -0.071 31.802 31.823 0.084 0.000 0.938 104 V HN 0.694 nan 8.190 nan 0.000 0.482 105 K N 3.508 123.919 120.400 0.018 0.000 2.350 105 K HA 0.390 5.028 4.320 0.529 0.000 0.279 105 K C -0.412 176.166 176.600 -0.038 0.000 1.027 105 K CA -0.565 55.714 56.287 -0.014 0.000 0.969 105 K CB 1.072 33.568 32.500 -0.006 0.000 0.954 105 K HN 0.756 nan 8.250 nan 0.000 0.474 106 L N 4.776 125.953 121.223 -0.077 0.000 2.353 106 L HA 0.117 4.774 4.340 0.529 0.000 0.269 106 L C 0.858 177.619 176.870 -0.182 0.000 1.085 106 L CA 0.318 55.098 54.840 -0.099 0.000 0.938 106 L CB 0.319 42.328 42.059 -0.084 0.000 1.312 106 L HN 0.624 nan 8.230 nan 0.000 0.429 107 E N 3.549 123.554 120.200 -0.324 0.000 2.031 107 E HA -0.056 4.611 4.350 0.529 0.000 0.193 107 E C -0.289 175.815 176.600 -0.827 0.000 0.994 107 E CA 1.503 57.469 56.400 -0.723 0.000 0.800 107 E CB -0.083 28.876 29.700 -1.235 0.000 0.752 107 E HN 0.499 nan 8.360 nan 0.000 0.447 108 F N -0.615 119.278 119.950 -0.096 0.000 2.620 108 F HA 0.396 5.244 4.527 0.534 0.000 0.320 108 F C -0.128 175.730 175.800 0.096 0.000 1.069 108 F CA -1.094 56.934 58.000 0.046 0.000 0.953 108 F CB 1.992 41.093 39.000 0.169 0.000 1.322 108 F HN -0.257 nan 8.300 nan 0.000 0.479 109 S N 1.120 117.074 115.700 0.424 0.000 2.543 109 S HA 0.877 5.664 4.470 0.529 0.000 0.273 109 S C -1.377 173.496 174.600 0.454 0.000 1.152 109 S CA -0.751 57.604 58.200 0.258 0.000 0.910 109 S CB 1.734 64.917 63.200 -0.029 0.000 1.105 109 S HN 0.984 nan 8.310 nan 0.000 0.465 110 F N -0.694 119.509 119.950 0.423 0.000 3.250 110 F HA 0.877 5.721 4.527 0.528 0.000 0.326 110 F C -1.444 174.644 175.800 0.481 0.000 1.154 110 F CA -1.155 57.060 58.000 0.359 0.000 0.870 110 F CB 0.511 39.597 39.000 0.143 0.000 1.476 110 F HN 0.894 nan 8.300 nan 0.000 0.491 111 K N -0.602 120.092 120.400 0.489 0.000 2.571 111 K HA 0.767 5.404 4.320 0.529 0.000 0.289 111 K C -2.256 174.529 176.600 0.310 0.000 1.028 111 K CA -0.858 55.567 56.287 0.230 0.000 0.895 111 K CB 2.799 35.308 32.500 0.014 0.000 1.534 111 K HN 0.775 nan 8.250 nan 0.000 0.421 112 D N -1.210 119.300 120.400 0.184 0.000 3.057 112 D HA 0.129 5.087 4.640 0.529 0.000 0.328 112 D C 0.022 176.361 176.300 0.065 0.000 1.317 112 D CA -0.763 53.339 54.000 0.169 0.000 0.973 112 D CB -0.074 40.882 40.800 0.260 0.000 1.424 112 D HN 0.616 nan 8.370 nan 0.000 0.569 113 N N -0.796 117.944 118.700 0.067 0.000 2.149 113 N HA -0.114 4.944 4.740 0.529 0.000 0.188 113 N C 0.938 176.439 175.510 -0.015 0.000 1.019 113 N CA 1.454 54.522 53.050 0.030 0.000 0.857 113 N CB -0.011 38.500 38.487 0.040 0.000 0.997 113 N HN 0.213 nan 8.380 nan 0.000 0.426 114 S N -0.751 114.932 115.700 -0.029 0.000 2.539 114 S HA 0.183 4.971 4.470 0.529 0.000 0.226 114 S C 0.187 174.651 174.600 -0.225 0.000 1.054 114 S CA -0.289 57.857 58.200 -0.091 0.000 0.910 114 S CB 0.480 63.655 63.200 -0.042 0.000 0.818 114 S HN 0.249 nan 8.310 nan 0.000 0.490 115 N N 0.633 119.148 118.700 -0.309 0.000 2.545 115 N HA 0.550 5.608 4.740 0.529 0.000 0.289 115 N C -1.334 173.598 175.510 -0.964 0.000 1.279 115 N CA -0.466 52.186 53.050 -0.664 0.000 0.824 115 N CB 1.300 39.286 38.487 -0.835 0.000 1.395 115 N HN 0.062 nan 8.380 nan 0.000 0.526 116 L N 1.119 121.639 121.223 -1.171 0.000 2.346 116 L HA 0.512 5.169 4.340 0.529 0.000 0.274 116 L C -1.298 174.846 176.870 -1.211 0.000 1.007 116 L CA -0.752 53.331 54.840 -1.262 0.000 0.818 116 L CB 1.004 42.235 42.059 -1.381 0.000 1.284 116 L HN 0.435 nan 8.230 nan 0.000 0.424 117 Y N 2.476 122.435 120.300 -0.569 0.000 2.442 117 Y HA 0.596 5.462 4.550 0.527 0.000 0.344 117 Y C -0.230 175.505 175.900 -0.276 0.000 0.976 117 Y CA -0.749 57.004 58.100 -0.578 0.000 1.040 117 Y CB 2.201 39.859 38.460 -1.335 0.000 1.228 117 Y HN 0.392 nan 8.280 nan 0.000 0.451 118 M N 3.881 123.467 119.600 -0.023 0.000 2.060 118 M HA 0.367 5.165 4.480 0.529 0.000 0.275 118 M C -1.529 174.773 176.300 0.002 0.000 0.919 118 M CA -0.616 54.712 55.300 0.047 0.000 0.970 118 M CB 1.592 34.246 32.600 0.091 0.000 1.670 118 M HN 0.316 nan 8.290 nan 0.000 0.440 119 V N 4.744 124.666 119.914 0.014 0.000 2.372 119 V HA 0.360 4.797 4.120 0.529 0.000 0.261 119 V C 0.242 176.321 176.094 -0.026 0.000 1.055 119 V CA 0.031 62.313 62.300 -0.030 0.000 0.930 119 V CB 0.479 32.278 31.823 -0.041 0.000 1.031 119 V HN 0.869 nan 8.190 nan 0.000 0.479 120 M N 2.668 122.295 119.600 0.044 0.000 2.613 120 M HA 0.457 5.254 4.480 0.529 0.000 0.301 120 M C 0.344 176.797 176.300 0.256 0.000 1.205 120 M CA -0.507 54.841 55.300 0.081 0.000 0.950 120 M CB 1.249 33.898 32.600 0.082 0.000 1.585 120 M HN 0.572 nan 8.290 nan 0.000 0.490 121 E N 0.701 121.053 120.200 0.254 0.000 2.360 121 E HA 0.009 4.677 4.350 0.529 0.000 0.269 121 E C -1.554 175.231 176.600 0.308 0.000 1.022 121 E CA -0.197 56.425 56.400 0.370 0.000 0.887 121 E CB 0.671 30.504 29.700 0.221 0.000 0.990 121 E HN 0.462 nan 8.360 nan 0.000 0.426 122 Y N 3.910 124.312 120.300 0.170 0.000 2.425 122 Y HA 0.195 5.071 4.550 0.543 0.000 0.331 122 Y C -0.607 175.351 175.900 0.096 0.000 1.157 122 Y CA -0.256 57.910 58.100 0.110 0.000 1.372 122 Y CB 0.807 39.312 38.460 0.074 0.000 1.253 122 Y HN 0.232 nan 8.280 nan 0.000 0.536 123 V N 9.694 129.352 119.914 -0.428 0.000 2.220 123 V HA 0.242 4.679 4.120 0.529 0.000 0.265 123 V C -1.275 174.504 176.094 -0.524 0.000 1.078 123 V CA -0.444 61.672 62.300 -0.307 0.000 0.872 123 V CB -0.089 31.692 31.823 -0.069 0.000 1.121 123 V HN 0.898 nan 8.190 nan 0.000 0.460 124 P HA -0.189 nan 4.420 nan 0.000 0.219 124 P C 1.623 178.778 177.300 -0.243 0.000 1.144 124 P CA 2.002 64.846 63.100 -0.427 0.000 0.806 124 P CB 0.044 31.430 31.700 -0.524 0.000 0.771 125 G N -1.772 106.902 108.800 -0.209 0.000 2.509 125 G HA2 0.352 4.629 3.960 0.529 0.000 0.218 125 G HA3 0.352 4.629 3.960 0.529 0.000 0.218 125 G C 0.991 175.779 174.900 -0.188 0.000 1.124 125 G CA 1.060 46.096 45.100 -0.108 0.000 0.776 125 G HN 0.920 nan 8.290 nan 0.000 0.547 126 G N -0.560 107.906 108.800 -0.557 0.000 2.757 126 G HA2 -0.144 4.133 3.960 0.529 0.000 0.638 126 G HA3 -0.144 4.133 3.960 0.529 0.000 0.638 126 G C -0.512 174.295 174.900 -0.155 0.000 1.344 126 G CA -0.405 44.191 45.100 -0.839 0.000 0.855 126 G HN 0.452 nan 8.290 nan 0.000 0.537 127 E N -0.140 120.041 120.200 -0.032 0.000 2.354 127 E HA 0.358 5.026 4.350 0.529 0.000 0.269 127 E C 1.684 178.381 176.600 0.163 0.000 1.036 127 E CA -0.110 56.368 56.400 0.131 0.000 0.876 127 E CB 1.237 31.082 29.700 0.242 0.000 1.009 127 E HN 0.565 nan 8.360 nan 0.000 0.416 128 M N 3.712 123.383 119.600 0.117 0.000 2.065 128 M HA -0.215 4.582 4.480 0.529 0.000 0.259 128 M C 1.894 178.289 176.300 0.159 0.000 1.071 128 M CA 1.738 57.085 55.300 0.079 0.000 1.109 128 M CB -0.198 32.375 32.600 -0.044 0.000 1.313 128 M HN 0.746 nan 8.290 nan 0.000 0.408 129 F N 1.085 121.060 119.950 0.040 0.000 2.063 129 F HA -0.365 4.475 4.527 0.522 0.000 0.296 129 F C 2.239 178.041 175.800 0.003 0.000 1.093 129 F CA 2.532 60.549 58.000 0.028 0.000 1.229 129 F CB -1.099 37.921 39.000 0.033 0.000 0.971 129 F HN 0.235 nan 8.300 nan 0.000 0.491 130 S N -0.529 115.044 115.700 -0.212 0.000 2.374 130 S HA -0.254 4.533 4.470 0.529 0.000 0.227 130 S C 1.872 176.225 174.600 -0.411 0.000 1.037 130 S CA 1.464 59.426 58.200 -0.396 0.000 1.024 130 S CB -0.636 62.404 63.200 -0.267 0.000 0.861 130 S HN 0.589 nan 8.310 nan 0.000 0.456 131 H N -0.010 118.977 119.070 -0.138 0.000 2.343 131 H HA 0.072 4.946 4.556 0.530 0.000 0.303 131 H C 2.232 177.494 175.328 -0.110 0.000 1.068 131 H CA 1.268 57.285 56.048 -0.051 0.000 1.359 131 H CB -0.732 29.001 29.762 -0.049 0.000 1.402 131 H HN 0.277 nan 8.280 nan 0.000 0.515 132 L N 1.306 122.477 121.223 -0.087 0.000 2.187 132 L HA -0.142 4.516 4.340 0.529 0.000 0.213 132 L C 2.217 178.867 176.870 -0.367 0.000 1.100 132 L CA 1.307 55.859 54.840 -0.479 0.000 0.765 132 L CB -0.145 41.670 42.059 -0.407 0.000 0.904 132 L HN -0.033 nan 8.230 nan 0.000 0.437 133 R N -0.490 119.798 120.500 -0.355 0.000 2.066 133 R HA 0.010 4.667 4.340 0.529 0.000 0.224 133 R C 2.350 178.526 176.300 -0.207 0.000 1.122 133 R CA 1.297 57.205 56.100 -0.320 0.000 0.974 133 R CB -0.850 29.137 30.300 -0.523 0.000 0.871 133 R HN 0.409 nan 8.270 nan 0.000 0.435 134 R N 0.785 121.173 120.500 -0.186 0.000 2.083 134 R HA -0.048 4.610 4.340 0.529 0.000 0.237 134 R C 2.267 178.541 176.300 -0.043 0.000 1.137 134 R CA 1.516 57.559 56.100 -0.094 0.000 0.951 134 R CB -0.290 29.970 30.300 -0.066 0.000 0.851 134 R HN 0.130 nan 8.270 nan 0.000 0.434 135 I N -0.861 119.696 120.570 -0.023 0.000 2.202 135 I HA -0.121 4.366 4.170 0.529 0.000 0.242 135 I C 1.919 178.000 176.117 -0.061 0.000 1.091 135 I CA 1.465 62.773 61.300 0.014 0.000 1.368 135 I CB -0.180 37.877 38.000 0.096 0.000 1.058 135 I HN 0.667 nan 8.210 nan 0.000 0.410 136 G N 0.909 109.619 108.800 -0.151 0.000 3.141 136 G HA2 -0.171 4.106 3.960 0.529 0.000 0.205 136 G HA3 -0.171 4.106 3.960 0.529 0.000 0.205 136 G C 0.378 175.155 174.900 -0.205 0.000 1.924 136 G CA 0.016 45.041 45.100 -0.125 0.000 1.573 136 G HN 0.430 nan 8.290 nan 0.000 0.591 137 R N -0.643 119.717 120.500 -0.233 0.000 2.846 137 R HA 0.806 5.463 4.340 0.529 0.000 0.263 137 R C -1.541 174.574 176.300 -0.309 0.000 1.080 137 R CA -0.891 55.032 56.100 -0.294 0.000 0.961 137 R CB 0.921 31.162 30.300 -0.098 0.000 1.231 137 R HN 0.353 nan 8.270 nan 0.000 0.465 138 F N 0.557 120.465 119.950 -0.070 0.000 2.546 138 F HA 0.395 5.243 4.527 0.534 0.000 0.320 138 F C 0.365 176.120 175.800 -0.075 0.000 1.076 138 F CA -1.095 56.848 58.000 -0.094 0.000 0.928 138 F CB 2.227 41.088 39.000 -0.231 0.000 1.189 138 F HN 0.694 nan 8.300 nan 0.000 0.465 139 S N 0.558 116.378 115.700 0.200 0.000 2.572 139 S HA 0.095 4.882 4.470 0.529 0.000 0.279 139 S C 0.955 175.577 174.600 0.037 0.000 1.341 139 S CA -0.546 57.687 58.200 0.055 0.000 1.043 139 S CB 0.737 63.955 63.200 0.030 0.000 0.887 139 S HN 0.734 nan 8.310 nan 0.000 0.516 140 E N 1.768 121.957 120.200 -0.017 0.000 2.097 140 E HA -0.137 4.530 4.350 0.529 0.000 0.196 140 E C -0.829 175.716 176.600 -0.091 0.000 1.000 140 E CA 1.485 57.892 56.400 0.013 0.000 0.804 140 E CB -1.243 28.482 29.700 0.042 0.000 0.740 140 E HN 0.604 nan 8.360 nan 0.000 0.454 141 P HA -0.161 nan 4.420 nan 0.000 0.218 141 P C 0.942 178.130 177.300 -0.186 0.000 1.149 141 P CA 1.235 64.198 63.100 -0.227 0.000 0.817 141 P CB -0.007 31.566 31.700 -0.212 0.000 0.785 142 H N -0.935 117.980 119.070 -0.258 0.000 2.372 142 H HA 0.054 4.923 4.556 0.521 0.000 0.301 142 H C 1.898 177.016 175.328 -0.349 0.000 1.065 142 H CA 0.910 56.720 56.048 -0.397 0.000 1.364 142 H CB 0.021 29.554 29.762 -0.382 0.000 1.406 142 H HN -0.031 nan 8.280 nan 0.000 0.521 143 A N 1.421 124.243 122.820 0.004 0.000 1.877 143 A HA -0.195 4.442 4.320 0.529 0.000 0.216 143 A C 2.353 180.033 177.584 0.160 0.000 1.186 143 A CA 1.520 53.636 52.037 0.132 0.000 0.620 143 A CB -0.703 18.423 19.000 0.211 0.000 0.822 143 A HN 0.446 nan 8.150 nan 0.000 0.443 144 R N -1.609 118.930 120.500 0.064 0.000 2.117 144 R HA -0.201 4.456 4.340 0.529 0.000 0.243 144 R C 1.936 178.191 176.300 -0.075 0.000 1.143 144 R CA 1.945 57.940 56.100 -0.175 0.000 0.968 144 R CB -0.476 29.272 30.300 -0.920 0.000 0.863 144 R HN 0.519 nan 8.270 nan 0.000 0.444 145 F N 0.535 120.308 119.950 -0.295 0.000 2.095 145 F HA -0.243 4.623 4.527 0.566 0.000 0.298 145 F C 1.498 177.166 175.800 -0.219 0.000 1.104 145 F CA 1.476 59.262 58.000 -0.357 0.000 1.232 145 F CB -0.537 38.117 39.000 -0.576 0.000 0.987 145 F HN -0.011 nan 8.300 nan 0.000 0.475 146 Y N 0.444 120.653 120.300 -0.151 0.000 2.163 146 Y HA -0.001 4.860 4.550 0.518 0.000 0.288 146 Y C 2.686 178.510 175.900 -0.127 0.000 1.136 146 Y CA 0.642 58.588 58.100 -0.258 0.000 1.147 146 Y CB -1.683 36.703 38.460 -0.123 0.000 0.987 146 Y HN 0.154 nan 8.280 nan 0.000 0.509 147 A N 0.587 123.547 122.820 0.234 0.000 1.869 147 A HA -0.268 4.369 4.320 0.529 0.000 0.218 147 A C 2.576 180.364 177.584 0.341 0.000 1.203 147 A CA 2.804 55.039 52.037 0.330 0.000 0.638 147 A CB -1.489 17.846 19.000 0.558 0.000 0.831 147 A HN 0.425 nan 8.150 nan 0.000 0.450 148 A N -1.111 121.948 122.820 0.398 0.000 1.896 148 A HA -0.361 4.277 4.320 0.529 0.000 0.220 148 A C 2.148 179.925 177.584 0.323 0.000 1.206 148 A CA 2.342 54.609 52.037 0.383 0.000 0.647 148 A CB -0.868 18.102 19.000 -0.049 0.000 0.828 148 A HN 0.708 nan 8.150 nan 0.000 0.455 149 Q N -0.999 118.795 119.800 -0.009 0.000 2.030 149 Q HA -0.144 4.514 4.340 0.529 0.000 0.204 149 Q C 2.134 178.182 176.000 0.081 0.000 0.986 149 Q CA 1.577 57.303 55.803 -0.129 0.000 0.843 149 Q CB -0.295 27.997 28.738 -0.743 0.000 0.904 149 Q HN 0.663 nan 8.270 nan 0.000 0.420 150 I N 0.325 120.867 120.570 -0.047 0.000 2.248 150 I HA -0.257 4.231 4.170 0.529 0.000 0.248 150 I C 2.299 178.285 176.117 -0.217 0.000 1.107 150 I CA 1.163 62.322 61.300 -0.236 0.000 1.373 150 I CB -1.021 36.778 38.000 -0.335 0.000 1.055 150 I HN 0.116 nan 8.210 nan 0.000 0.418 151 V N 1.148 121.126 119.914 0.107 0.000 2.255 151 V HA -0.290 4.148 4.120 0.529 0.000 0.247 151 V C 2.612 178.887 176.094 0.301 0.000 1.051 151 V CA 1.716 64.189 62.300 0.287 0.000 1.018 151 V CB -0.532 31.483 31.823 0.320 0.000 0.641 151 V HN 0.318 nan 8.190 nan 0.000 0.445 152 L N -0.343 121.099 121.223 0.365 0.000 1.994 152 L HA -0.198 4.460 4.340 0.529 0.000 0.208 152 L C 2.672 179.685 176.870 0.238 0.000 1.071 152 L CA 2.198 57.264 54.840 0.376 0.000 0.745 152 L CB -1.358 41.101 42.059 0.667 0.000 0.892 152 L HN 0.390 nan 8.230 nan 0.000 0.431 153 T N 0.035 114.767 114.554 0.297 0.000 2.685 153 T HA -0.226 4.442 4.350 0.529 0.000 0.268 153 T C 1.659 176.431 174.700 0.120 0.000 1.034 153 T CA 1.525 63.684 62.100 0.099 0.000 1.149 153 T CB -0.388 68.628 68.868 0.248 0.000 0.860 153 T HN 0.069 nan 8.240 nan 0.000 0.449 154 F N 1.346 121.205 119.950 -0.152 0.000 2.293 154 F HA 0.093 4.941 4.527 0.534 0.000 0.300 154 F C 2.408 178.001 175.800 -0.345 0.000 1.086 154 F CA 0.022 57.745 58.000 -0.462 0.000 1.375 154 F CB -0.746 37.809 39.000 -0.743 0.000 1.045 154 F HN 0.309 nan 8.300 nan 0.000 0.516 155 E N -0.852 119.442 120.200 0.157 0.000 2.046 155 E HA -0.255 4.412 4.350 0.529 0.000 0.190 155 E C 2.233 178.834 176.600 0.003 0.000 0.982 155 E CA 0.951 57.433 56.400 0.137 0.000 0.800 155 E CB -0.380 29.398 29.700 0.131 0.000 0.756 155 E HN 0.379 nan 8.360 nan 0.000 0.449 156 Y N 1.518 121.673 120.300 -0.242 0.000 2.049 156 Y HA -0.280 4.607 4.550 0.561 0.000 0.277 156 Y C 2.039 177.772 175.900 -0.277 0.000 1.143 156 Y CA 1.998 59.876 58.100 -0.369 0.000 1.115 156 Y CB -0.568 37.374 38.460 -0.864 0.000 0.975 156 Y HN 0.012 nan 8.280 nan 0.000 0.487 157 L N -0.684 120.424 121.223 -0.191 0.000 1.963 157 L HA -0.382 4.275 4.340 0.529 0.000 0.220 157 L C 2.607 179.335 176.870 -0.237 0.000 1.076 157 L CA 1.900 56.593 54.840 -0.246 0.000 0.772 157 L CB -1.139 40.817 42.059 -0.171 0.000 0.892 157 L HN 0.359 nan 8.230 nan 0.000 0.435 158 H N -0.151 118.768 119.070 -0.251 0.000 2.353 158 H HA -0.175 4.705 4.556 0.540 0.000 0.298 158 H C 2.615 177.804 175.328 -0.232 0.000 1.103 158 H CA 1.652 57.569 56.048 -0.218 0.000 1.293 158 H CB -0.781 28.916 29.762 -0.107 0.000 1.372 158 H HN 0.458 nan 8.280 nan 0.000 0.501 159 S N 0.169 115.802 115.700 -0.111 0.000 2.440 159 S HA -0.122 4.666 4.470 0.529 0.000 0.240 159 S C 1.539 175.964 174.600 -0.292 0.000 1.014 159 S CA 1.058 59.143 58.200 -0.192 0.000 0.980 159 S CB -0.265 62.797 63.200 -0.230 0.000 0.775 159 S HN 0.137 nan 8.310 nan 0.000 0.499 160 L N 1.930 122.897 121.223 -0.428 0.000 2.741 160 L HA 0.363 5.021 4.340 0.529 0.000 0.237 160 L C -0.009 176.606 176.870 -0.425 0.000 1.178 160 L CA 0.130 54.648 54.840 -0.536 0.000 0.973 160 L CB -0.952 40.491 42.059 -1.027 0.000 1.255 160 L HN 0.228 nan 8.230 nan 0.000 0.498 161 D N -0.199 120.030 120.400 -0.286 0.000 2.746 161 D HA -0.200 4.758 4.640 0.529 0.000 0.236 161 D C -0.237 175.921 176.300 -0.236 0.000 1.129 161 D CA 0.473 54.332 54.000 -0.234 0.000 0.691 161 D CB -0.668 40.003 40.800 -0.215 0.000 1.077 161 D HN 0.057 nan 8.370 nan 0.000 0.432 162 L N 0.865 121.957 121.223 -0.219 0.000 2.333 162 L HA 0.524 5.181 4.340 0.529 0.000 0.280 162 L C 0.325 177.152 176.870 -0.073 0.000 1.004 162 L CA -0.629 54.117 54.840 -0.157 0.000 0.820 162 L CB 1.842 43.780 42.059 -0.201 0.000 1.247 162 L HN 0.019 nan 8.230 nan 0.000 0.416 163 I N 3.400 123.922 120.570 -0.080 0.000 2.355 163 I HA 0.126 4.614 4.170 0.529 0.000 0.288 163 I C 0.382 176.449 176.117 -0.083 0.000 0.999 163 I CA -0.699 60.550 61.300 -0.085 0.000 1.163 163 I CB 1.478 39.415 38.000 -0.105 0.000 1.316 163 I HN 0.615 nan 8.210 nan 0.000 0.454 164 Y N 7.128 127.233 120.300 -0.325 0.000 2.200 164 Y HA -0.161 4.726 4.550 0.561 0.000 0.290 164 Y C 1.779 177.560 175.900 -0.198 0.000 1.137 164 Y CA 1.514 59.398 58.100 -0.360 0.000 1.163 164 Y CB 0.059 38.242 38.460 -0.462 0.000 0.988 164 Y HN 0.555 nan 8.280 nan 0.000 0.518 165 R N -0.552 119.839 120.500 -0.183 0.000 4.024 165 R HA -0.261 4.397 4.340 0.529 0.000 0.391 165 R C -0.521 175.674 176.300 -0.174 0.000 1.157 165 R CA 1.303 57.304 56.100 -0.165 0.000 1.215 165 R CB -1.895 28.328 30.300 -0.129 0.000 1.738 165 R HN 0.413 nan 8.270 nan 0.000 0.566 166 D N 0.219 120.378 120.400 -0.402 0.000 3.060 166 D HA 0.172 5.129 4.640 0.529 0.000 0.326 166 D C -1.171 175.064 176.300 -0.110 0.000 1.253 166 D CA -0.428 53.449 54.000 -0.206 0.000 0.737 166 D CB 0.342 41.104 40.800 -0.062 0.000 1.260 166 D HN 0.060 nan 8.370 nan 0.000 0.542 167 L N 2.177 123.512 121.223 0.187 0.000 2.326 167 L HA 0.552 5.210 4.340 0.529 0.000 0.278 167 L C -0.502 176.275 176.870 -0.156 0.000 1.092 167 L CA 0.340 55.377 54.840 0.328 0.000 0.810 167 L CB 0.308 42.653 42.059 0.476 0.000 1.153 167 L HN 0.269 nan 8.230 nan 0.000 0.439 168 K N 2.742 123.028 120.400 -0.191 0.000 2.610 168 K HA 0.359 4.996 4.320 0.529 0.000 0.267 168 K C -2.887 173.630 176.600 -0.137 0.000 0.943 168 K CA -1.353 54.651 56.287 -0.472 0.000 0.862 168 K CB 0.770 32.983 32.500 -0.478 0.000 1.376 168 K HN 0.094 nan 8.250 nan 0.000 0.412 169 P HA -0.238 nan 4.420 nan 0.000 0.218 169 P C 0.201 177.570 177.300 0.116 0.000 1.154 169 P CA 1.668 64.831 63.100 0.106 0.000 0.872 169 P CB 0.119 31.968 31.700 0.249 0.000 0.790 170 E N -1.533 118.679 120.200 0.020 0.000 2.455 170 E HA -0.127 4.540 4.350 0.529 0.000 0.202 170 E C 1.018 177.638 176.600 0.033 0.000 1.045 170 E CA 0.764 57.146 56.400 -0.030 0.000 0.872 170 E CB -0.697 28.862 29.700 -0.235 0.000 0.792 170 E HN 0.305 nan 8.360 nan 0.000 0.542 171 N N -0.637 118.090 118.700 0.046 0.000 2.171 171 N HA 0.145 5.203 4.740 0.529 0.000 0.212 171 N C -0.706 174.873 175.510 0.116 0.000 1.184 171 N CA 0.049 53.156 53.050 0.095 0.000 0.888 171 N CB 0.715 39.275 38.487 0.122 0.000 1.038 171 N HN 0.083 nan 8.380 nan 0.000 0.517 172 L N 1.451 122.717 121.223 0.071 0.000 2.280 172 L HA 0.461 5.119 4.340 0.529 0.000 0.287 172 L C -0.296 176.582 176.870 0.014 0.000 1.023 172 L CA -0.529 54.325 54.840 0.023 0.000 0.819 172 L CB 1.249 43.270 42.059 -0.063 0.000 1.212 172 L HN -0.200 nan 8.230 nan 0.000 0.420 173 L N 4.036 125.282 121.223 0.039 0.000 2.375 173 L HA 0.490 5.147 4.340 0.529 0.000 0.268 173 L C -0.241 176.617 176.870 -0.019 0.000 1.058 173 L CA -0.606 54.256 54.840 0.037 0.000 0.803 173 L CB 1.556 43.669 42.059 0.091 0.000 1.212 173 L HN 0.381 nan 8.230 nan 0.000 0.451 174 I N 1.637 122.189 120.570 -0.029 0.000 2.390 174 I HA 0.205 4.692 4.170 0.529 0.000 0.283 174 I C -0.342 175.785 176.117 0.017 0.000 1.016 174 I CA -0.889 60.397 61.300 -0.023 0.000 1.151 174 I CB 0.674 38.622 38.000 -0.087 0.000 1.293 174 I HN 0.574 nan 8.210 nan 0.000 0.458 175 D N 5.403 125.842 120.400 0.064 0.000 2.384 175 D HA 0.025 4.982 4.640 0.529 0.000 0.244 175 D C 0.687 177.032 176.300 0.076 0.000 1.251 175 D CA -0.303 53.724 54.000 0.046 0.000 0.961 175 D CB 1.121 41.968 40.800 0.079 0.000 1.116 175 D HN 0.478 nan 8.370 nan 0.000 0.484 176 Q N -0.607 119.214 119.800 0.035 0.000 2.173 176 Q HA -0.244 4.414 4.340 0.529 0.000 0.208 176 Q C 1.981 178.075 176.000 0.157 0.000 0.989 176 Q CA 1.646 57.505 55.803 0.092 0.000 0.872 176 Q CB -0.132 28.669 28.738 0.105 0.000 0.909 176 Q HN 0.574 nan 8.270 nan 0.000 0.420 177 Q N -1.264 118.646 119.800 0.183 0.000 2.436 177 Q HA -0.020 4.638 4.340 0.529 0.000 0.209 177 Q C 0.741 176.949 176.000 0.347 0.000 0.965 177 Q CA 0.639 56.594 55.803 0.254 0.000 0.910 177 Q CB 0.454 29.343 28.738 0.253 0.000 0.980 177 Q HN 0.596 nan 8.270 nan 0.000 0.491 178 G N -0.167 108.825 108.800 0.320 0.000 2.130 178 G HA2 -0.242 4.036 3.960 0.529 0.000 0.216 178 G HA3 -0.242 4.036 3.960 0.529 0.000 0.216 178 G C -0.509 174.601 174.900 0.350 0.000 0.999 178 G CA -0.286 44.986 45.100 0.286 0.000 0.686 178 G HN 0.199 nan 8.290 nan 0.000 0.515 179 Y N -0.473 119.958 120.300 0.219 0.000 2.545 179 Y HA 0.741 5.565 4.550 0.457 0.000 0.324 179 Y C 1.104 177.005 175.900 0.002 0.000 1.220 179 Y CA -1.474 56.700 58.100 0.125 0.000 1.290 179 Y CB 0.688 39.174 38.460 0.044 0.000 1.355 179 Y HN 0.036 nan 8.280 nan 0.000 0.516 180 I N 1.665 122.238 120.570 0.004 0.000 2.532 180 I HA 0.193 4.680 4.170 0.529 0.000 0.292 180 I C -0.472 175.694 176.117 0.082 0.000 1.014 180 I CA -0.692 60.569 61.300 -0.066 0.000 1.340 180 I CB 1.028 38.917 38.000 -0.185 0.000 1.422 180 I HN 0.474 nan 8.210 nan 0.000 0.528 181 Q N 4.711 124.561 119.800 0.083 0.000 2.695 181 Q HA 0.290 4.947 4.340 0.529 0.000 0.246 181 Q C -0.855 175.236 176.000 0.152 0.000 0.961 181 Q CA -0.549 55.342 55.803 0.147 0.000 0.708 181 Q CB 1.974 30.784 28.738 0.120 0.000 1.282 181 Q HN 0.362 nan 8.270 nan 0.000 0.482 182 V N 2.646 122.672 119.914 0.186 0.000 2.694 182 V HA 0.171 4.608 4.120 0.529 0.000 0.306 182 V C 1.060 177.371 176.094 0.362 0.000 1.054 182 V CA 0.611 63.037 62.300 0.209 0.000 1.161 182 V CB 0.219 32.117 31.823 0.124 0.000 0.916 182 V HN 0.829 nan 8.190 nan 0.000 0.490 183 T N 0.373 115.161 114.554 0.390 0.000 2.676 183 T HA 0.501 5.168 4.350 0.529 0.000 0.269 183 T C -0.336 174.686 174.700 0.536 0.000 0.952 183 T CA -0.534 61.816 62.100 0.417 0.000 1.040 183 T CB 1.290 70.302 68.868 0.239 0.000 1.352 183 T HN 0.641 nan 8.240 nan 0.000 0.554 184 D N -0.016 120.616 120.400 0.387 0.000 3.845 184 D HA -0.154 4.804 4.640 0.529 0.000 0.227 184 D C -1.029 175.448 176.300 0.295 0.000 1.092 184 D CA 0.289 54.437 54.000 0.248 0.000 1.148 184 D CB -0.838 40.001 40.800 0.066 0.000 0.803 184 D HN 0.525 nan 8.370 nan 0.000 0.395 185 F N 0.924 120.904 119.950 0.050 0.000 2.708 185 F HA 0.334 5.159 4.527 0.497 0.000 0.300 185 F C 2.142 177.906 175.800 -0.059 0.000 1.118 185 F CA 0.106 58.136 58.000 0.050 0.000 1.307 185 F CB 0.565 39.665 39.000 0.166 0.000 0.986 185 F HN 0.379 nan 8.300 nan 0.000 0.522 186 G N -0.220 108.535 108.800 -0.075 0.000 2.485 186 G HA2 -0.276 4.001 3.960 0.529 0.000 0.221 186 G HA3 -0.276 4.001 3.960 0.529 0.000 0.221 186 G C 1.160 175.835 174.900 -0.376 0.000 1.115 186 G CA 0.967 45.921 45.100 -0.244 0.000 0.751 186 G HN 0.296 nan 8.290 nan 0.000 0.567 187 F N 0.846 120.686 119.950 -0.183 0.000 2.682 187 F HA 0.589 5.432 4.527 0.528 0.000 0.308 187 F C 1.450 177.087 175.800 -0.272 0.000 1.093 187 F CA -1.254 56.543 58.000 -0.338 0.000 1.244 187 F CB -0.133 38.667 39.000 -0.333 0.000 1.052 187 F HN 0.148 nan 8.300 nan 0.000 0.573 188 A N 1.509 124.305 122.820 -0.040 0.000 2.511 188 A HA 0.381 5.018 4.320 0.529 0.000 0.242 188 A C 0.298 177.938 177.584 0.093 0.000 1.069 188 A CA 0.209 52.256 52.037 0.017 0.000 0.763 188 A CB 0.074 19.195 19.000 0.203 0.000 1.001 188 A HN 0.336 nan 8.150 nan 0.000 0.498 189 K N 1.258 121.696 120.400 0.064 0.000 2.543 189 K HA 0.391 5.028 4.320 0.529 0.000 0.255 189 K C -0.644 175.970 176.600 0.024 0.000 0.934 189 K CA -0.539 55.796 56.287 0.080 0.000 0.810 189 K CB 1.398 33.918 32.500 0.034 0.000 1.315 189 K HN 0.702 nan 8.250 nan 0.000 0.433 190 R N 3.807 124.327 120.500 0.034 0.000 2.308 190 R HA 0.303 4.960 4.340 0.529 0.000 0.325 190 R C -1.364 174.875 176.300 -0.102 0.000 1.161 190 R CA -0.301 55.730 56.100 -0.114 0.000 1.022 190 R CB 0.284 30.379 30.300 -0.342 0.000 1.091 190 R HN 0.315 nan 8.270 nan 0.000 0.497 191 V N 4.628 124.466 119.914 -0.127 0.000 2.588 191 V HA 0.333 4.770 4.120 0.529 0.000 0.304 191 V C -0.408 175.591 176.094 -0.159 0.000 1.042 191 V CA -0.933 61.287 62.300 -0.133 0.000 0.877 191 V CB 2.083 33.808 31.823 -0.164 0.000 0.996 191 V HN 0.622 nan 8.190 nan 0.000 0.425 192 K N 3.392 123.710 120.400 -0.136 0.000 2.389 192 K HA 0.688 5.325 4.320 0.529 0.000 0.261 192 K C 0.339 176.858 176.600 -0.135 0.000 1.014 192 K CA 0.104 56.313 56.287 -0.130 0.000 0.920 192 K CB 1.557 33.997 32.500 -0.099 0.000 1.149 192 K HN 1.150 nan 8.250 nan 0.000 0.444 193 G N 2.185 110.886 108.800 -0.164 0.000 2.592 193 G HA2 -0.202 4.075 3.960 0.529 0.000 0.684 193 G HA3 -0.202 4.075 3.960 0.529 0.000 0.684 193 G C -0.846 173.875 174.900 -0.299 0.000 1.291 193 G CA -1.097 43.895 45.100 -0.180 0.000 0.891 193 G HN 0.597 nan 8.290 nan 0.000 0.544 194 R N -0.453 119.831 120.500 -0.360 0.000 2.758 194 R HA 0.438 5.095 4.340 0.529 0.000 0.263 194 R C 0.477 176.131 176.300 -1.076 0.000 1.010 194 R CA 1.190 56.888 56.100 -0.669 0.000 1.114 194 R CB 0.477 30.415 30.300 -0.604 0.000 0.985 194 R HN 0.732 nan 8.270 nan 0.000 0.439 195 T N 0.455 114.159 114.554 -1.418 0.000 2.883 195 T HA 0.388 5.055 4.350 0.529 0.000 0.301 195 T C -0.398 173.328 174.700 -1.624 0.000 1.158 195 T CA -0.689 60.617 62.100 -1.322 0.000 1.007 195 T CB 0.874 69.290 68.868 -0.753 0.000 1.186 195 T HN 0.667 nan 8.240 nan 0.000 0.499 196 W N 0.915 122.000 121.300 -0.358 0.000 2.661 196 W HA 0.153 5.132 4.660 0.532 0.000 0.288 196 W C 0.444 176.921 176.519 -0.070 0.000 1.014 196 W CA -0.303 56.903 57.345 -0.232 0.000 1.396 196 W CB -0.495 28.893 29.460 -0.120 0.000 0.963 196 W HN 0.550 nan 8.180 nan 0.000 0.584 197 T N 4.712 119.334 114.554 0.112 0.000 2.656 197 T HA -0.108 4.559 4.350 0.529 0.000 0.263 197 T C 0.178 174.971 174.700 0.155 0.000 1.017 197 T CA 0.551 62.743 62.100 0.154 0.000 1.216 197 T CB 0.459 69.440 68.868 0.187 0.000 0.989 197 T HN -0.187 nan 8.240 nan 0.000 0.507 198 L N 6.689 127.977 121.223 0.110 0.000 2.325 198 L HA 0.494 5.152 4.340 0.529 0.000 0.284 198 L C 0.200 177.012 176.870 -0.098 0.000 1.089 198 L CA -0.040 54.814 54.840 0.023 0.000 0.836 198 L CB -1.034 41.026 42.059 0.000 0.000 1.184 198 L HN 1.069 nan 8.230 nan 0.000 0.444 199 C N 1.967 121.121 119.300 -0.244 0.000 3.275 199 C HA 0.945 5.723 4.460 0.529 0.000 0.340 199 C C 0.104 174.753 174.990 -0.568 0.000 1.366 199 C CA -0.028 58.680 59.018 -0.517 0.000 1.227 199 C CB 1.133 28.277 27.740 -0.993 0.000 1.512 199 C HN 1.422 nan 8.230 nan 0.000 0.461 200 G N 0.323 108.758 108.800 -0.609 0.000 2.298 200 G HA2 0.443 4.721 3.960 0.529 0.000 0.309 200 G HA3 0.443 4.721 3.960 0.529 0.000 0.309 200 G C -0.899 174.013 174.900 0.019 0.000 1.279 200 G CA -0.054 44.915 45.100 -0.220 0.000 1.042 200 G HN 1.414 nan 8.290 nan 0.000 0.480 201 T N 2.752 117.362 114.554 0.092 0.000 2.829 201 T HA 0.599 5.267 4.350 0.529 0.000 0.282 201 T C -1.188 173.639 174.700 0.212 0.000 0.990 201 T CA -0.502 61.683 62.100 0.143 0.000 1.028 201 T CB 2.012 70.949 68.868 0.115 0.000 0.951 201 T HN 0.309 nan 8.240 nan 0.000 0.460 202 P HA -0.191 nan 4.420 nan 0.000 0.205 202 P C 1.234 178.723 177.300 0.315 0.000 1.046 202 P CA 1.229 64.518 63.100 0.315 0.000 0.968 202 P CB 0.140 31.954 31.700 0.190 0.000 0.753 203 E N -2.402 117.971 120.200 0.289 0.000 2.324 203 E HA -0.227 4.441 4.350 0.529 0.000 0.205 203 E C 1.412 178.155 176.600 0.239 0.000 1.031 203 E CA 1.377 57.942 56.400 0.276 0.000 0.836 203 E CB -0.731 29.133 29.700 0.272 0.000 0.742 203 E HN 0.505 nan 8.360 nan 0.000 0.491 204 Y N -0.733 119.707 120.300 0.233 0.000 2.467 204 Y HA 0.244 5.114 4.550 0.533 0.000 0.250 204 Y C 0.466 176.530 175.900 0.273 0.000 1.155 204 Y CA -0.417 57.849 58.100 0.277 0.000 1.249 204 Y CB 0.374 38.967 38.460 0.220 0.000 1.146 204 Y HN -0.094 nan 8.280 nan 0.000 0.524 205 L N 0.973 122.355 121.223 0.264 0.000 2.514 205 L HA 0.089 4.747 4.340 0.529 0.000 0.280 205 L C 0.812 177.590 176.870 -0.153 0.000 1.223 205 L CA -0.239 54.612 54.840 0.018 0.000 0.864 205 L CB 0.256 42.277 42.059 -0.064 0.000 1.118 205 L HN 0.141 nan 8.230 nan 0.000 0.494 206 A N 5.391 127.945 122.820 -0.443 0.000 2.287 206 A HA 0.417 5.054 4.320 0.529 0.000 0.273 206 A C -1.716 175.318 177.584 -0.916 0.000 1.091 206 A CA -1.273 50.144 52.037 -1.034 0.000 0.817 206 A CB 0.262 18.845 19.000 -0.694 0.000 1.069 206 A HN 0.581 nan 8.150 nan 0.000 0.492 207 P HA -0.151 nan 4.420 nan 0.000 0.214 207 P C 0.855 177.880 177.300 -0.458 0.000 1.163 207 P CA 1.701 64.385 63.100 -0.693 0.000 0.883 207 P CB 0.066 31.365 31.700 -0.669 0.000 0.788 208 E N -0.192 119.765 120.200 -0.405 0.000 2.068 208 E HA -0.222 4.445 4.350 0.529 0.000 0.207 208 E C 1.976 178.429 176.600 -0.244 0.000 1.032 208 E CA 1.421 57.678 56.400 -0.238 0.000 0.839 208 E CB -1.365 28.247 29.700 -0.147 0.000 0.758 208 E HN 0.249 nan 8.360 nan 0.000 0.457 209 I N 0.144 120.426 120.570 -0.479 0.000 2.151 209 I HA -0.279 4.209 4.170 0.529 0.000 0.243 209 I C 2.427 178.354 176.117 -0.316 0.000 1.080 209 I CA 1.067 62.057 61.300 -0.516 0.000 1.339 209 I CB -0.354 37.173 38.000 -0.789 0.000 1.039 209 I HN 0.157 nan 8.210 nan 0.000 0.409 210 I N 0.815 121.163 120.570 -0.370 0.000 2.286 210 I HA -0.172 4.316 4.170 0.529 0.000 0.245 210 I C 1.701 177.673 176.117 -0.242 0.000 1.104 210 I CA 1.642 62.715 61.300 -0.379 0.000 1.397 210 I CB -0.266 37.450 38.000 -0.472 0.000 1.072 210 I HN 0.058 nan 8.210 nan 0.000 0.417 211 L N 1.596 122.701 121.223 -0.196 0.000 2.747 211 L HA 0.092 4.750 4.340 0.529 0.000 0.248 211 L C 0.678 177.514 176.870 -0.056 0.000 1.191 211 L CA -0.012 54.757 54.840 -0.118 0.000 1.003 211 L CB -1.255 40.736 42.059 -0.114 0.000 1.235 211 L HN 0.212 nan 8.230 nan 0.000 0.426 212 S N 1.185 116.861 115.700 -0.040 0.000 3.237 212 S HA -0.232 4.556 4.470 0.529 0.000 0.329 212 S C 1.053 175.713 174.600 0.100 0.000 0.881 212 S CA 1.230 59.457 58.200 0.045 0.000 1.297 212 S CB -1.047 62.166 63.200 0.022 0.000 0.866 212 S HN 0.756 nan 8.310 nan 0.000 0.473 213 K N 0.279 120.750 120.400 0.118 0.000 2.646 213 K HA 0.479 5.116 4.320 0.529 0.000 0.206 213 K C 0.584 177.287 176.600 0.171 0.000 1.069 213 K CA -0.088 56.278 56.287 0.132 0.000 1.067 213 K CB 0.284 32.817 32.500 0.054 0.000 0.807 213 K HN 0.652 nan 8.250 nan 0.000 0.482 214 G N 1.336 110.257 108.800 0.203 0.000 2.797 214 G HA2 -0.225 4.052 3.960 0.529 0.000 0.686 214 G HA3 -0.225 4.052 3.960 0.529 0.000 0.686 214 G C -0.816 173.967 174.900 -0.193 0.000 1.452 214 G CA -0.005 44.930 45.100 -0.276 0.000 0.986 214 G HN 0.639 nan 8.290 nan 0.000 0.595 215 Y N -0.557 119.508 120.300 -0.392 0.000 2.713 215 Y HA 0.768 5.635 4.550 0.527 0.000 0.335 215 Y C -0.266 175.456 175.900 -0.297 0.000 1.222 215 Y CA -0.937 57.000 58.100 -0.272 0.000 1.061 215 Y CB 0.477 38.804 38.460 -0.222 0.000 1.314 215 Y HN 1.071 nan 8.280 nan 0.000 0.453 216 N N -0.643 118.042 118.700 -0.026 0.000 3.369 216 N HA 0.356 5.414 4.740 0.529 0.000 0.362 216 N C 0.213 175.693 175.510 -0.050 0.000 1.523 216 N CA -0.815 52.164 53.050 -0.119 0.000 0.684 216 N CB 0.352 38.749 38.487 -0.150 0.000 1.796 216 N HN 0.511 nan 8.380 nan 0.000 0.641 217 K N -0.272 120.009 120.400 -0.198 0.000 2.160 217 K HA -0.123 4.515 4.320 0.529 0.000 0.206 217 K C 1.737 178.269 176.600 -0.112 0.000 1.047 217 K CA 1.460 57.540 56.287 -0.346 0.000 0.930 217 K CB -1.047 30.947 32.500 -0.844 0.000 0.720 217 K HN 0.645 nan 8.250 nan 0.000 0.450 218 A N 1.737 124.583 122.820 0.044 0.000 2.117 218 A HA -0.197 4.441 4.320 0.529 0.000 0.224 218 A C 2.394 180.105 177.584 0.213 0.000 1.167 218 A CA 2.199 54.363 52.037 0.213 0.000 0.664 218 A CB -0.940 18.154 19.000 0.157 0.000 0.811 218 A HN 0.261 nan 8.150 nan 0.000 0.470 219 V N -3.314 116.645 119.914 0.076 0.000 2.788 219 V HA -0.072 4.365 4.120 0.529 0.000 0.251 219 V C 1.650 177.809 176.094 0.109 0.000 1.068 219 V CA 1.990 64.317 62.300 0.046 0.000 1.090 219 V CB -0.532 31.184 31.823 -0.178 0.000 0.710 219 V HN 0.350 nan 8.190 nan 0.000 0.467 220 D N -0.060 120.308 120.400 -0.053 0.000 2.219 220 D HA -0.095 4.862 4.640 0.529 0.000 0.205 220 D C 1.720 178.023 176.300 0.004 0.000 0.970 220 D CA 1.481 55.342 54.000 -0.232 0.000 0.851 220 D CB -0.149 40.178 40.800 -0.787 0.000 0.943 220 D HN 0.745 nan 8.370 nan 0.000 0.488 221 W N -0.112 121.423 121.300 0.392 0.000 2.523 221 W HA 0.005 4.981 4.660 0.526 0.000 0.278 221 W C 2.334 179.082 176.519 0.382 0.000 1.236 221 W CA -0.536 57.055 57.345 0.410 0.000 1.306 221 W CB -0.342 29.320 29.460 0.336 0.000 1.101 221 W HN 0.027 nan 8.180 nan 0.000 0.577 222 W N 1.582 123.108 121.300 0.378 0.000 2.379 222 W HA -0.175 4.801 4.660 0.527 0.000 0.307 222 W C 2.017 178.702 176.519 0.275 0.000 1.200 222 W CA 2.344 59.850 57.345 0.268 0.000 1.297 222 W CB -0.900 28.650 29.460 0.150 0.000 1.140 222 W HN -0.104 nan 8.180 nan 0.000 0.507 223 A N 1.257 124.419 122.820 0.570 0.000 1.940 223 A HA -0.242 4.395 4.320 0.529 0.000 0.219 223 A C 2.006 179.877 177.584 0.478 0.000 1.176 223 A CA 1.956 54.327 52.037 0.556 0.000 0.631 223 A CB -1.232 18.091 19.000 0.538 0.000 0.814 223 A HN 0.368 nan 8.150 nan 0.000 0.446 224 L N 0.263 121.768 121.223 0.470 0.000 1.989 224 L HA -0.072 4.585 4.340 0.529 0.000 0.211 224 L C 2.396 179.435 176.870 0.282 0.000 1.071 224 L CA 2.611 57.684 54.840 0.389 0.000 0.749 224 L CB -1.289 41.081 42.059 0.518 0.000 0.890 224 L HN 0.290 nan 8.230 nan 0.000 0.431 225 G N -1.135 107.791 108.800 0.210 0.000 2.450 225 G HA2 -0.203 4.074 3.960 0.529 0.000 0.220 225 G HA3 -0.203 4.074 3.960 0.529 0.000 0.220 225 G C 1.498 176.408 174.900 0.017 0.000 1.130 225 G CA 1.153 46.289 45.100 0.060 0.000 0.760 225 G HN 0.386 nan 8.290 nan 0.000 0.557 226 V N 0.628 120.518 119.914 -0.040 0.000 2.307 226 V HA -0.109 4.328 4.120 0.529 0.000 0.245 226 V C 2.598 178.724 176.094 0.053 0.000 1.045 226 V CA 1.532 63.737 62.300 -0.160 0.000 1.024 226 V CB -0.571 30.982 31.823 -0.450 0.000 0.651 226 V HN 0.385 nan 8.190 nan 0.000 0.449 227 L N 0.386 121.824 121.223 0.358 0.000 1.941 227 L HA -0.228 4.430 4.340 0.529 0.000 0.224 227 L C 2.287 179.325 176.870 0.280 0.000 1.081 227 L CA 2.237 57.348 54.840 0.453 0.000 0.784 227 L CB -0.640 41.640 42.059 0.368 0.000 0.894 227 L HN 0.212 nan 8.230 nan 0.000 0.436 228 I N -1.476 119.223 120.570 0.215 0.000 2.147 228 I HA -0.437 4.050 4.170 0.529 0.000 0.245 228 I C 2.463 178.646 176.117 0.111 0.000 1.059 228 I CA 2.185 63.565 61.300 0.134 0.000 1.320 228 I CB -0.706 37.298 38.000 0.006 0.000 1.021 228 I HN 0.481 nan 8.210 nan 0.000 0.415 229 Y N 1.447 121.761 120.300 0.023 0.000 2.081 229 Y HA -0.330 4.536 4.550 0.526 0.000 0.280 229 Y C 2.594 178.529 175.900 0.058 0.000 1.163 229 Y CA 2.263 60.413 58.100 0.084 0.000 1.135 229 Y CB -0.454 38.015 38.460 0.015 0.000 0.970 229 Y HN 0.201 nan 8.280 nan 0.000 0.498 230 E N -0.708 119.713 120.200 0.368 0.000 2.150 230 E HA -0.194 4.474 4.350 0.529 0.000 0.193 230 E C 2.147 178.823 176.600 0.127 0.000 0.985 230 E CA 1.135 57.681 56.400 0.243 0.000 0.814 230 E CB -0.147 29.701 29.700 0.246 0.000 0.752 230 E HN 0.553 nan 8.360 nan 0.000 0.466 231 M N -0.477 119.215 119.600 0.154 0.000 2.254 231 M HA -0.044 4.753 4.480 0.529 0.000 0.265 231 M C 2.163 178.501 176.300 0.063 0.000 1.066 231 M CA 1.206 56.600 55.300 0.156 0.000 1.123 231 M CB 0.208 33.013 32.600 0.342 0.000 1.388 231 M HN 0.133 nan 8.290 nan 0.000 0.425 232 A N -0.645 122.169 122.820 -0.010 0.000 2.132 232 A HA 0.358 4.995 4.320 0.529 0.000 0.213 232 A C 2.003 179.552 177.584 -0.058 0.000 1.154 232 A CA 1.126 53.061 52.037 -0.170 0.000 0.753 232 A CB -0.259 18.407 19.000 -0.556 0.000 0.826 232 A HN 0.434 nan 8.150 nan 0.000 0.469 233 A N -2.537 120.310 122.820 0.046 0.000 2.192 233 A HA 0.470 5.108 4.320 0.529 0.000 0.208 233 A C 1.759 179.252 177.584 -0.151 0.000 1.220 233 A CA 1.152 53.202 52.037 0.022 0.000 0.900 233 A CB -0.125 18.642 19.000 -0.388 0.000 0.937 233 A HN 1.672 nan 8.150 nan 0.000 0.487 234 G N -1.881 106.862 108.800 -0.094 0.000 2.234 234 G HA2 -0.239 4.038 3.960 0.529 0.000 0.235 234 G HA3 -0.239 4.038 3.960 0.529 0.000 0.235 234 G C 0.103 175.089 174.900 0.143 0.000 0.997 234 G CA 0.633 45.744 45.100 0.018 0.000 0.623 234 G HN 1.509 nan 8.290 nan 0.000 0.514 235 Y N -1.802 118.574 120.300 0.125 0.000 2.625 235 Y HA 0.794 5.662 4.550 0.531 0.000 0.338 235 Y C -3.060 172.949 175.900 0.183 0.000 1.123 235 Y CA -3.234 54.904 58.100 0.063 0.000 1.046 235 Y CB 0.333 38.752 38.460 -0.068 0.000 1.299 235 Y HN 0.055 nan 8.280 nan 0.000 0.464 236 P HA 0.219 nan 4.420 nan 0.000 0.278 236 P C -2.129 175.042 177.300 -0.215 0.000 1.238 236 P CA -1.704 61.407 63.100 0.019 0.000 0.794 236 P CB 0.951 32.723 31.700 0.121 0.000 0.955 237 P HA -0.008 nan 4.420 nan 0.000 0.233 237 P C -0.555 175.951 177.300 -1.322 0.000 1.167 237 P CA 1.151 63.296 63.100 -1.592 0.000 0.770 237 P CB 0.126 30.550 31.700 -2.126 0.000 0.837 238 F N 1.362 121.179 119.950 -0.223 0.000 2.716 238 F HA 0.401 5.245 4.527 0.527 0.000 0.354 238 F C -0.178 175.616 175.800 -0.010 0.000 1.168 238 F CA -1.219 56.692 58.000 -0.148 0.000 1.045 238 F CB 0.884 39.838 39.000 -0.077 0.000 1.311 238 F HN -0.215 nan 8.300 nan 0.000 0.477 239 F N 0.820 120.798 119.950 0.045 0.000 2.645 239 F HA 1.014 5.858 4.527 0.529 0.000 0.310 239 F C -0.922 174.883 175.800 0.009 0.000 1.102 239 F CA -1.552 56.468 58.000 0.035 0.000 0.952 239 F CB 1.436 40.456 39.000 0.034 0.000 1.326 239 F HN 0.589 nan 8.300 nan 0.000 0.456 240 A N 1.279 124.222 122.820 0.204 0.000 2.483 240 A HA 0.428 5.066 4.320 0.529 0.000 0.294 240 A C -0.605 177.050 177.584 0.118 0.000 1.077 240 A CA -0.469 51.624 52.037 0.093 0.000 0.633 240 A CB 0.412 19.386 19.000 -0.043 0.000 1.318 240 A HN 0.745 nan 8.150 nan 0.000 0.455 241 D N 0.404 120.843 120.400 0.064 0.000 2.317 241 D HA 0.012 4.969 4.640 0.529 0.000 0.211 241 D C 0.219 176.524 176.300 0.009 0.000 0.966 241 D CA 1.558 55.585 54.000 0.045 0.000 0.876 241 D CB 0.276 41.096 40.800 0.034 0.000 0.927 241 D HN 0.578 nan 8.370 nan 0.000 0.519 242 Q N -0.919 118.866 119.800 -0.025 0.000 2.315 242 Q HA 0.338 4.996 4.340 0.529 0.000 0.273 242 Q C -2.694 173.215 176.000 -0.150 0.000 1.053 242 Q CA -1.821 53.944 55.803 -0.062 0.000 0.817 242 Q CB 2.323 31.033 28.738 -0.047 0.000 1.326 242 Q HN -0.327 nan 8.270 nan 0.000 0.423 243 P HA -0.299 nan 4.420 nan 0.000 0.219 243 P C 1.437 178.238 177.300 -0.833 0.000 1.161 243 P CA 2.320 65.076 63.100 -0.573 0.000 0.909 243 P CB -0.130 31.309 31.700 -0.434 0.000 0.793 244 I N -2.034 118.300 120.570 -0.394 0.000 2.087 244 I HA -0.377 4.110 4.170 0.529 0.000 0.240 244 I C 2.274 178.297 176.117 -0.156 0.000 1.054 244 I CA 1.929 63.132 61.300 -0.162 0.000 1.311 244 I CB -1.613 36.370 38.000 -0.028 0.000 1.024 244 I HN -0.003 nan 8.210 nan 0.000 0.402 245 Q N 1.069 120.787 119.800 -0.136 0.000 2.082 245 Q HA -0.227 4.431 4.340 0.529 0.000 0.211 245 Q C 2.437 178.380 176.000 -0.094 0.000 1.002 245 Q CA 2.574 58.322 55.803 -0.092 0.000 0.868 245 Q CB -0.404 28.287 28.738 -0.079 0.000 0.931 245 Q HN 0.662 nan 8.270 nan 0.000 0.414 246 I N -0.497 119.977 120.570 -0.159 0.000 2.179 246 I HA -0.276 4.212 4.170 0.529 0.000 0.242 246 I C 1.943 178.052 176.117 -0.014 0.000 1.088 246 I CA 1.094 62.340 61.300 -0.090 0.000 1.357 246 I CB -0.490 37.445 38.000 -0.107 0.000 1.051 246 I HN 0.186 nan 8.210 nan 0.000 0.409 247 Y N 0.959 121.236 120.300 -0.037 0.000 2.256 247 Y HA -0.230 4.637 4.550 0.528 0.000 0.288 247 Y C 2.529 178.365 175.900 -0.107 0.000 1.155 247 Y CA 0.940 58.987 58.100 -0.087 0.000 1.203 247 Y CB -1.013 37.403 38.460 -0.073 0.000 0.980 247 Y HN 0.287 nan 8.280 nan 0.000 0.530 248 E N 0.346 120.594 120.200 0.079 0.000 2.268 248 E HA -0.162 4.505 4.350 0.529 0.000 0.195 248 E C 1.681 178.277 176.600 -0.007 0.000 0.995 248 E CA 0.795 57.207 56.400 0.020 0.000 0.836 248 E CB 0.085 29.790 29.700 0.009 0.000 0.763 248 E HN 0.490 nan 8.360 nan 0.000 0.491 249 K N -0.129 120.269 120.400 -0.003 0.000 2.137 249 K HA 0.024 4.661 4.320 0.529 0.000 0.202 249 K C 2.091 178.626 176.600 -0.108 0.000 1.052 249 K CA 0.606 56.922 56.287 0.049 0.000 0.961 249 K CB 0.155 32.762 32.500 0.178 0.000 0.741 249 K HN 0.132 nan 8.250 nan 0.000 0.452 250 I N 1.362 121.708 120.570 -0.372 0.000 2.202 250 I HA -0.220 4.267 4.170 0.529 0.000 0.242 250 I C 2.172 178.080 176.117 -0.348 0.000 1.091 250 I CA 1.095 61.955 61.300 -0.734 0.000 1.368 250 I CB -0.377 37.307 38.000 -0.527 0.000 1.058 250 I HN -0.035 nan 8.210 nan 0.000 0.410 251 V N -1.399 118.386 119.914 -0.216 0.000 3.380 251 V HA -0.077 4.360 4.120 0.529 0.000 0.268 251 V C 2.415 178.464 176.094 -0.076 0.000 1.168 251 V CA 1.276 63.483 62.300 -0.155 0.000 1.156 251 V CB -0.920 30.826 31.823 -0.128 0.000 0.785 251 V HN 0.502 nan 8.190 nan 0.000 0.487 252 S N 0.998 116.669 115.700 -0.048 0.000 2.371 252 S HA 0.201 4.989 4.470 0.529 0.000 0.224 252 S C 1.726 176.343 174.600 0.029 0.000 1.029 252 S CA 0.918 59.118 58.200 -0.001 0.000 0.978 252 S CB -0.825 62.388 63.200 0.022 0.000 0.833 252 S HN 2.031 nan 8.310 nan 0.000 0.466 253 G N 1.231 110.069 108.800 0.064 0.000 2.470 253 G HA2 -0.157 4.121 3.960 0.529 0.000 0.286 253 G HA3 -0.157 4.121 3.960 0.529 0.000 0.286 253 G C -0.413 174.552 174.900 0.109 0.000 1.115 253 G CA 0.054 45.223 45.100 0.115 0.000 1.122 253 G HN 0.613 nan 8.290 nan 0.000 0.522 254 K N 0.139 120.627 120.400 0.147 0.000 2.731 254 K HA 0.426 5.064 4.320 0.529 0.000 0.257 254 K C -0.318 176.304 176.600 0.037 0.000 1.032 254 K CA -0.698 55.631 56.287 0.069 0.000 0.983 254 K CB 2.212 34.733 32.500 0.035 0.000 1.248 254 K HN 0.170 nan 8.250 nan 0.000 0.484 255 V N 2.884 122.745 119.914 -0.088 0.000 2.630 255 V HA 0.546 4.984 4.120 0.529 0.000 0.305 255 V C -0.122 175.686 176.094 -0.478 0.000 1.046 255 V CA -0.905 61.170 62.300 -0.374 0.000 0.934 255 V CB 1.741 33.275 31.823 -0.483 0.000 1.003 255 V HN 0.532 nan 8.190 nan 0.000 0.451 256 R N 2.794 122.949 120.500 -0.575 0.000 2.483 256 R HA 0.508 5.165 4.340 0.529 0.000 0.303 256 R C -1.593 174.414 176.300 -0.489 0.000 0.987 256 R CA -0.341 55.504 56.100 -0.424 0.000 0.881 256 R CB 1.658 31.818 30.300 -0.234 0.000 1.177 256 R HN 0.508 nan 8.270 nan 0.000 0.451 257 F N 2.710 122.530 119.950 -0.217 0.000 2.397 257 F HA 0.465 5.308 4.527 0.528 0.000 0.331 257 F C -1.287 174.180 175.800 -0.555 0.000 1.090 257 F CA -2.237 55.452 58.000 -0.517 0.000 1.065 257 F CB 0.302 38.990 39.000 -0.519 0.000 1.184 257 F HN 0.265 nan 8.300 nan 0.000 0.499 258 P HA 0.141 nan 4.420 nan 0.000 0.274 258 P C 0.316 177.413 177.300 -0.338 0.000 1.264 258 P CA -0.033 62.754 63.100 -0.522 0.000 0.795 258 P CB 0.556 31.762 31.700 -0.824 0.000 1.064 259 S N -0.972 114.608 115.700 -0.201 0.000 2.395 259 S HA -0.125 4.662 4.470 0.529 0.000 0.225 259 S C 1.355 175.973 174.600 0.029 0.000 1.027 259 S CA 1.155 59.324 58.200 -0.051 0.000 0.965 259 S CB -0.969 62.243 63.200 0.019 0.000 0.812 259 S HN 0.681 nan 8.310 nan 0.000 0.482 260 H N -0.487 118.684 119.070 0.168 0.000 2.547 260 H HA 0.325 5.198 4.556 0.528 0.000 0.274 260 H C -0.546 174.922 175.328 0.232 0.000 1.024 260 H CA -0.415 55.737 56.048 0.174 0.000 1.155 260 H CB -0.854 28.989 29.762 0.135 0.000 1.344 260 H HN 0.126 nan 8.280 nan 0.000 0.598 261 F N 2.639 122.508 119.950 -0.134 0.000 2.390 261 F HA 0.244 5.090 4.527 0.531 0.000 0.361 261 F C 0.746 176.477 175.800 -0.116 0.000 1.124 261 F CA -1.243 56.667 58.000 -0.150 0.000 1.149 261 F CB 0.425 39.224 39.000 -0.335 0.000 1.160 261 F HN 0.283 nan 8.300 nan 0.000 0.501 262 S N 1.559 117.287 115.700 0.046 0.000 2.586 262 S HA -0.056 4.731 4.470 0.529 0.000 0.256 262 S C 1.300 175.902 174.600 0.002 0.000 1.392 262 S CA -0.044 58.181 58.200 0.042 0.000 0.983 262 S CB 0.220 63.468 63.200 0.080 0.000 0.897 262 S HN 0.613 nan 8.310 nan 0.000 0.566 263 S N 1.051 116.759 115.700 0.014 0.000 2.345 263 S HA -0.120 4.667 4.470 0.529 0.000 0.220 263 S C 1.367 175.959 174.600 -0.013 0.000 1.031 263 S CA 1.065 59.260 58.200 -0.008 0.000 0.996 263 S CB -0.930 62.276 63.200 0.011 0.000 0.882 263 S HN 0.784 nan 8.310 nan 0.000 0.445 264 D N 1.739 122.177 120.400 0.063 0.000 2.126 264 D HA -0.115 4.842 4.640 0.529 0.000 0.190 264 D C 1.948 178.270 176.300 0.037 0.000 1.001 264 D CA 0.998 55.093 54.000 0.158 0.000 0.841 264 D CB -0.687 40.289 40.800 0.294 0.000 0.949 264 D HN 0.219 nan 8.370 nan 0.000 0.446 265 L N 1.535 122.667 121.223 -0.152 0.000 1.971 265 L HA -0.236 4.421 4.340 0.529 0.000 0.215 265 L C 1.962 178.448 176.870 -0.640 0.000 1.072 265 L CA 1.975 56.350 54.840 -0.774 0.000 0.758 265 L CB -0.680 40.911 42.059 -0.780 0.000 0.889 265 L HN -0.055 nan 8.230 nan 0.000 0.433 266 K N -0.628 119.449 120.400 -0.537 0.000 2.173 266 K HA -0.260 4.377 4.320 0.529 0.000 0.207 266 K C 1.827 178.121 176.600 -0.510 0.000 1.046 266 K CA 1.784 57.580 56.287 -0.818 0.000 0.929 266 K CB -0.405 31.772 32.500 -0.538 0.000 0.720 266 K HN 0.532 nan 8.250 nan 0.000 0.453 267 D N 0.748 120.983 120.400 -0.274 0.000 2.075 267 D HA -0.145 4.812 4.640 0.529 0.000 0.196 267 D C 1.790 177.931 176.300 -0.264 0.000 0.985 267 D CA 0.691 54.615 54.000 -0.127 0.000 0.834 267 D CB -0.036 40.815 40.800 0.085 0.000 0.987 267 D HN -0.020 nan 8.370 nan 0.000 0.452 268 L N 0.394 121.330 121.223 -0.480 0.000 2.089 268 L HA -0.169 4.488 4.340 0.529 0.000 0.213 268 L C 2.017 178.585 176.870 -0.503 0.000 1.079 268 L CA 1.456 55.796 54.840 -0.832 0.000 0.758 268 L CB -0.790 40.709 42.059 -0.933 0.000 0.891 268 L HN 0.230 nan 8.230 nan 0.000 0.433 269 L N 0.123 121.095 121.223 -0.418 0.000 2.056 269 L HA -0.131 4.526 4.340 0.529 0.000 0.207 269 L C 2.881 179.739 176.870 -0.020 0.000 1.078 269 L CA 1.553 56.282 54.840 -0.186 0.000 0.749 269 L CB -0.751 41.221 42.059 -0.146 0.000 0.901 269 L HN 0.243 nan 8.230 nan 0.000 0.433 270 R N -0.625 119.868 120.500 -0.012 0.000 2.103 270 R HA -0.199 4.458 4.340 0.529 0.000 0.242 270 R C 1.883 178.191 176.300 0.012 0.000 1.142 270 R CA 1.813 57.962 56.100 0.081 0.000 0.960 270 R CB -0.491 29.846 30.300 0.061 0.000 0.858 270 R HN 0.409 nan 8.270 nan 0.000 0.439 271 N N -0.251 118.375 118.700 -0.123 0.000 2.354 271 N HA -0.062 4.996 4.740 0.529 0.000 0.179 271 N C 1.159 176.688 175.510 0.031 0.000 1.021 271 N CA 0.672 53.656 53.050 -0.109 0.000 0.887 271 N CB 0.091 38.240 38.487 -0.564 0.000 0.974 271 N HN 0.025 nan 8.380 nan 0.000 0.437 272 L N -0.003 121.210 121.223 -0.018 0.000 2.127 272 L HA 0.130 4.787 4.340 0.529 0.000 0.203 272 L C 0.896 177.797 176.870 0.053 0.000 1.080 272 L CA 0.967 55.865 54.840 0.096 0.000 0.768 272 L CB -0.450 41.646 42.059 0.062 0.000 0.924 272 L HN 0.166 nan 8.230 nan 0.000 0.444 273 L N 0.556 121.702 121.223 -0.128 0.000 2.955 273 L HA 0.118 4.776 4.340 0.529 0.000 0.238 273 L C 0.160 177.102 176.870 0.121 0.000 1.359 273 L CA -0.261 54.288 54.840 -0.486 0.000 1.214 273 L CB -0.536 41.259 42.059 -0.440 0.000 1.600 273 L HN 0.193 nan 8.230 nan 0.000 0.442 274 Q N -0.191 119.830 119.800 0.368 0.000 2.296 274 Q HA 0.153 4.810 4.340 0.529 0.000 0.257 274 Q C 0.624 176.908 176.000 0.473 0.000 0.942 274 Q CA -0.024 56.003 55.803 0.373 0.000 0.939 274 Q CB 1.811 30.713 28.738 0.274 0.000 1.198 274 Q HN 0.167 nan 8.270 nan 0.000 0.429 275 V N 2.800 122.918 119.914 0.339 0.000 2.548 275 V HA -0.101 4.336 4.120 0.529 0.000 0.249 275 V C 0.704 176.846 176.094 0.079 0.000 1.055 275 V CA 1.507 63.890 62.300 0.138 0.000 1.065 275 V CB -0.283 31.578 31.823 0.063 0.000 0.681 275 V HN 0.825 nan 8.190 nan 0.000 0.462 276 D N 2.460 122.928 120.400 0.113 0.000 2.367 276 D HA 0.016 4.974 4.640 0.529 0.000 0.255 276 D C 1.012 177.375 176.300 0.106 0.000 1.300 276 D CA -0.221 53.831 54.000 0.086 0.000 0.959 276 D CB 0.844 41.697 40.800 0.090 0.000 1.064 276 D HN 0.289 nan 8.370 nan 0.000 0.509 277 L N 2.881 124.151 121.223 0.079 0.000 2.713 277 L HA 0.096 4.754 4.340 0.529 0.000 0.245 277 L C 0.916 177.834 176.870 0.081 0.000 1.169 277 L CA 0.362 55.259 54.840 0.095 0.000 0.962 277 L CB -1.786 40.315 42.059 0.070 0.000 1.161 277 L HN 0.298 nan 8.230 nan 0.000 0.427 278 T N -4.123 110.474 114.554 0.073 0.000 3.084 278 T HA 0.280 4.947 4.350 0.529 0.000 0.270 278 T C 0.989 175.730 174.700 0.069 0.000 1.008 278 T CA -0.289 61.845 62.100 0.056 0.000 0.900 278 T CB 0.228 69.120 68.868 0.040 0.000 1.084 278 T HN 0.457 nan 8.240 nan 0.000 0.538 279 K N 0.294 120.756 120.400 0.103 0.000 2.553 279 K HA 0.270 4.907 4.320 0.529 0.000 0.205 279 K C 0.382 177.103 176.600 0.202 0.000 1.168 279 K CA -0.426 55.941 56.287 0.134 0.000 1.043 279 K CB 1.156 33.733 32.500 0.129 0.000 0.967 279 K HN 0.086 nan 8.250 nan 0.000 0.585 280 R N 1.635 122.255 120.500 0.200 0.000 2.210 280 R HA 0.155 4.813 4.340 0.529 0.000 0.338 280 R C -0.844 175.620 176.300 0.273 0.000 1.062 280 R CA -0.493 55.770 56.100 0.271 0.000 0.902 280 R CB 0.118 30.591 30.300 0.288 0.000 1.050 280 R HN -0.158 nan 8.270 nan 0.000 0.461 281 F N 4.319 124.298 119.950 0.048 0.000 2.473 281 F HA -0.050 4.792 4.527 0.526 0.000 0.405 281 F C 1.542 177.226 175.800 -0.194 0.000 0.988 281 F CA 2.316 60.287 58.000 -0.049 0.000 1.096 281 F CB 0.394 39.368 39.000 -0.043 0.000 0.944 281 F HN 0.942 nan 8.300 nan 0.000 0.530 282 G N 3.223 111.859 108.800 -0.274 0.000 3.330 282 G HA2 -0.285 3.992 3.960 0.529 0.000 0.197 282 G HA3 -0.285 3.992 3.960 0.529 0.000 0.197 282 G C 0.893 175.716 174.900 -0.127 0.000 1.284 282 G CA -0.019 44.733 45.100 -0.580 0.000 0.921 282 G HN 0.514 nan 8.290 nan 0.000 0.466 283 N N 1.118 119.852 118.700 0.057 0.000 2.370 283 N HA 0.371 5.428 4.740 0.529 0.000 0.198 283 N C 0.899 176.415 175.510 0.010 0.000 1.156 283 N CA 0.026 53.131 53.050 0.092 0.000 0.839 283 N CB -0.184 38.388 38.487 0.140 0.000 0.989 283 N HN 0.523 nan 8.380 nan 0.000 0.468 284 L N 0.294 121.481 121.223 -0.061 0.000 2.488 284 L HA 0.217 4.874 4.340 0.529 0.000 0.249 284 L C 1.841 178.657 176.870 -0.091 0.000 1.151 284 L CA -0.821 53.967 54.840 -0.087 0.000 0.806 284 L CB 0.363 42.321 42.059 -0.169 0.000 1.261 284 L HN 0.106 nan 8.230 nan 0.000 0.484 285 K N 0.093 120.441 120.400 -0.086 0.000 2.152 285 K HA -0.155 4.482 4.320 0.529 0.000 0.206 285 K C 0.758 177.304 176.600 -0.090 0.000 1.048 285 K CA 1.627 57.870 56.287 -0.073 0.000 0.933 285 K CB -0.605 31.859 32.500 -0.059 0.000 0.721 285 K HN 0.497 nan 8.250 nan 0.000 0.447 286 N N 1.340 119.961 118.700 -0.132 0.000 2.268 286 N HA 0.073 5.131 4.740 0.529 0.000 0.204 286 N C 0.894 176.310 175.510 -0.156 0.000 1.124 286 N CA 0.771 53.738 53.050 -0.139 0.000 0.838 286 N CB 0.566 38.955 38.487 -0.164 0.000 0.994 286 N HN 0.493 nan 8.380 nan 0.000 0.489 287 G N 1.204 109.916 108.800 -0.145 0.000 2.582 287 G HA2 -0.365 3.913 3.960 0.529 0.000 0.288 287 G HA3 -0.365 3.913 3.960 0.529 0.000 0.288 287 G C 0.848 175.608 174.900 -0.234 0.000 1.247 287 G CA 0.269 45.290 45.100 -0.132 0.000 0.972 287 G HN 0.212 nan 8.290 nan 0.000 0.557 288 V N 1.747 121.537 119.914 -0.208 0.000 3.305 288 V HA -0.023 4.414 4.120 0.529 0.000 0.269 288 V C 2.303 178.179 176.094 -0.363 0.000 1.157 288 V CA 2.360 64.452 62.300 -0.347 0.000 1.157 288 V CB -0.686 31.021 31.823 -0.193 0.000 0.772 288 V HN 0.602 nan 8.190 nan 0.000 0.498 289 N N 0.647 119.181 118.700 -0.278 0.000 2.396 289 N HA -0.110 4.947 4.740 0.529 0.000 0.180 289 N C 1.275 176.658 175.510 -0.211 0.000 1.028 289 N CA 1.377 54.276 53.050 -0.251 0.000 0.893 289 N CB -0.259 38.124 38.487 -0.173 0.000 0.967 289 N HN 0.513 nan 8.380 nan 0.000 0.440 290 D N 0.516 120.744 120.400 -0.286 0.000 2.309 290 D HA 0.009 4.966 4.640 0.529 0.000 0.212 290 D C 1.814 178.119 176.300 0.008 0.000 0.968 290 D CA 0.460 54.247 54.000 -0.354 0.000 0.882 290 D CB 0.114 40.354 40.800 -0.933 0.000 0.918 290 D HN 0.341 nan 8.370 nan 0.000 0.503 291 I N -0.150 120.362 120.570 -0.095 0.000 2.556 291 I HA -0.066 4.422 4.170 0.529 0.000 0.251 291 I C 1.924 177.966 176.117 -0.125 0.000 1.105 291 I CA 0.430 61.719 61.300 -0.019 0.000 1.436 291 I CB 0.095 37.914 38.000 -0.303 0.000 1.139 291 I HN -0.165 nan 8.210 nan 0.000 0.438 292 K N 0.809 120.980 120.400 -0.383 0.000 2.283 292 K HA -0.036 4.602 4.320 0.529 0.000 0.202 292 K C 0.698 177.393 176.600 0.157 0.000 1.048 292 K CA 0.829 56.833 56.287 -0.471 0.000 0.948 292 K CB -0.054 31.810 32.500 -1.061 0.000 0.742 292 K HN 0.238 nan 8.250 nan 0.000 0.458 293 N N 0.667 119.447 118.700 0.134 0.000 2.321 293 N HA -0.029 5.028 4.740 0.529 0.000 0.242 293 N C -0.706 174.989 175.510 0.309 0.000 1.141 293 N CA 0.083 53.259 53.050 0.211 0.000 0.864 293 N CB 0.255 38.799 38.487 0.095 0.000 1.100 293 N HN 0.228 nan 8.380 nan 0.000 0.510 294 H N 0.917 120.209 119.070 0.371 0.000 2.481 294 H HA 0.168 5.042 4.556 0.530 0.000 0.339 294 H C 0.644 176.196 175.328 0.373 0.000 1.131 294 H CA -0.040 56.251 56.048 0.404 0.000 1.301 294 H CB 1.627 31.692 29.762 0.504 0.000 1.476 294 H HN -0.243 nan 8.280 nan 0.000 0.529 295 K N 2.870 123.181 120.400 -0.148 0.000 2.034 295 K HA -0.222 4.416 4.320 0.529 0.000 0.214 295 K C 1.782 178.540 176.600 0.264 0.000 1.051 295 K CA 1.815 58.114 56.287 0.021 0.000 0.931 295 K CB -0.653 31.768 32.500 -0.132 0.000 0.715 295 K HN 0.627 nan 8.250 nan 0.000 0.446 296 W N -0.425 121.070 121.300 0.325 0.000 2.424 296 W HA -0.108 4.865 4.660 0.522 0.000 0.264 296 W C 0.830 177.307 176.519 -0.070 0.000 1.229 296 W CA 1.101 58.496 57.345 0.083 0.000 1.208 296 W CB -0.024 29.424 29.460 -0.020 0.000 1.127 296 W HN 0.019 nan 8.180 nan 0.000 0.588 297 F N -0.704 119.398 119.950 0.253 0.000 2.704 297 F HA 0.287 5.127 4.527 0.522 0.000 0.304 297 F C 2.226 178.030 175.800 0.006 0.000 1.094 297 F CA 0.546 58.591 58.000 0.075 0.000 1.275 297 F CB -0.859 38.385 39.000 0.407 0.000 1.073 297 F HN -0.094 nan 8.300 nan 0.000 0.586 298 A N 0.086 123.024 122.820 0.197 0.000 1.958 298 A HA -0.304 4.334 4.320 0.529 0.000 0.221 298 A C 2.304 179.894 177.584 0.010 0.000 1.178 298 A CA 2.513 54.618 52.037 0.113 0.000 0.642 298 A CB -1.436 17.606 19.000 0.070 0.000 0.816 298 A HN 0.385 nan 8.150 nan 0.000 0.453 299 T N -2.989 111.516 114.554 -0.082 0.000 3.163 299 T HA 0.070 4.738 4.350 0.529 0.000 0.260 299 T C 0.592 175.194 174.700 -0.163 0.000 1.156 299 T CA 1.099 63.121 62.100 -0.131 0.000 1.072 299 T CB -0.740 68.010 68.868 -0.197 0.000 0.937 299 T HN 0.272 nan 8.240 nan 0.000 0.528 300 T N 2.968 117.410 114.554 -0.188 0.000 2.806 300 T HA 0.300 4.967 4.350 0.529 0.000 0.290 300 T C -0.621 173.857 174.700 -0.371 0.000 0.966 300 T CA -0.642 61.248 62.100 -0.349 0.000 1.060 300 T CB 1.350 69.876 68.868 -0.570 0.000 0.927 300 T HN 0.191 nan 8.240 nan 0.000 0.485 301 D N 2.251 122.485 120.400 -0.277 0.000 2.499 301 D HA 0.126 5.083 4.640 0.529 0.000 0.225 301 D C 0.313 176.568 176.300 -0.076 0.000 1.124 301 D CA -0.797 53.138 54.000 -0.108 0.000 0.938 301 D CB 0.228 41.013 40.800 -0.024 0.000 1.014 301 D HN 0.599 nan 8.370 nan 0.000 0.517 302 W N 2.469 123.827 121.300 0.096 0.000 2.313 302 W HA -0.187 4.780 4.660 0.512 0.000 0.293 302 W C 1.834 178.440 176.519 0.145 0.000 1.216 302 W CA 0.021 57.436 57.345 0.118 0.000 1.223 302 W CB -0.281 29.228 29.460 0.082 0.000 1.138 302 W HN 0.418 nan 8.180 nan 0.000 0.535 303 I N 0.224 120.967 120.570 0.288 0.000 2.406 303 I HA -0.145 4.342 4.170 0.529 0.000 0.249 303 I C 2.552 178.792 176.117 0.205 0.000 1.122 303 I CA 1.485 62.916 61.300 0.219 0.000 1.431 303 I CB -1.335 36.749 38.000 0.139 0.000 1.087 303 I HN -0.031 nan 8.210 nan 0.000 0.424 304 A N 0.550 123.462 122.820 0.154 0.000 1.933 304 A HA -0.143 4.495 4.320 0.529 0.000 0.218 304 A C 2.373 180.070 177.584 0.189 0.000 1.175 304 A CA 1.482 53.598 52.037 0.131 0.000 0.628 304 A CB -0.795 18.255 19.000 0.083 0.000 0.814 304 A HN 0.363 nan 8.150 nan 0.000 0.444 305 I N -1.961 118.749 120.570 0.232 0.000 2.202 305 I HA -0.248 4.239 4.170 0.529 0.000 0.242 305 I C 2.487 178.875 176.117 0.452 0.000 1.091 305 I CA 1.806 63.309 61.300 0.338 0.000 1.368 305 I CB -0.540 37.613 38.000 0.255 0.000 1.058 305 I HN 0.552 nan 8.210 nan 0.000 0.410 306 Y N 2.180 122.642 120.300 0.270 0.000 2.193 306 Y HA -0.287 4.586 4.550 0.538 0.000 0.285 306 Y C 2.191 178.027 175.900 -0.107 0.000 1.166 306 Y CA 1.685 59.819 58.100 0.056 0.000 1.181 306 Y CB -0.357 38.087 38.460 -0.027 0.000 0.976 306 Y HN 0.250 nan 8.280 nan 0.000 0.520 307 Q N 0.411 120.156 119.800 -0.093 0.000 2.322 307 Q HA 0.106 4.763 4.340 0.529 0.000 0.203 307 Q C 0.026 175.924 176.000 -0.171 0.000 0.923 307 Q CA 0.053 55.736 55.803 -0.201 0.000 0.949 307 Q CB 0.052 28.773 28.738 -0.028 0.000 1.039 307 Q HN 0.357 nan 8.270 nan 0.000 0.496 308 R N 0.827 121.242 120.500 -0.141 0.000 3.502 308 R HA -0.235 4.423 4.340 0.529 0.000 0.266 308 R C 0.609 176.897 176.300 -0.020 0.000 1.077 308 R CA 1.288 57.218 56.100 -0.284 0.000 0.718 308 R CB -1.348 28.615 30.300 -0.562 0.000 1.120 308 R HN 0.417 nan 8.270 nan 0.000 0.457 309 K N -1.618 118.846 120.400 0.107 0.000 2.358 309 K HA 0.172 4.809 4.320 0.529 0.000 0.200 309 K C 0.577 177.263 176.600 0.142 0.000 1.030 309 K CA -0.255 56.090 56.287 0.096 0.000 1.097 309 K CB 0.758 33.287 32.500 0.049 0.000 0.862 309 K HN -0.023 nan 8.250 nan 0.000 0.534 310 V N 2.982 123.050 119.914 0.257 0.000 3.319 310 V HA -0.017 4.420 4.120 0.529 0.000 0.303 310 V C -0.007 176.139 176.094 0.086 0.000 1.094 310 V CA -0.378 62.028 62.300 0.177 0.000 1.106 310 V CB 1.027 33.014 31.823 0.273 0.000 1.099 310 V HN 0.348 nan 8.190 nan 0.000 0.476 311 E N 1.808 121.946 120.200 -0.104 0.000 1.893 311 E HA 0.512 5.179 4.350 0.529 0.000 0.269 311 E C 0.066 176.361 176.600 -0.508 0.000 1.129 311 E CA -0.188 56.080 56.400 -0.220 0.000 0.904 311 E CB 0.072 29.643 29.700 -0.214 0.000 1.077 311 E HN 0.743 nan 8.360 nan 0.000 0.407 312 A N 5.489 128.031 122.820 -0.464 0.000 2.563 312 A HA 0.037 4.674 4.320 0.529 0.000 0.256 312 A C -0.967 176.192 177.584 -0.709 0.000 1.056 312 A CA -0.783 50.798 52.037 -0.760 0.000 0.775 312 A CB -0.010 18.841 19.000 -0.248 0.000 0.973 312 A HN 0.563 nan 8.150 nan 0.000 0.516 313 P HA 0.046 nan 4.420 nan 0.000 0.242 313 P C -0.210 176.718 177.300 -0.620 0.000 1.197 313 P CA 0.864 63.469 63.100 -0.825 0.000 0.765 313 P CB -0.088 30.952 31.700 -1.100 0.000 0.936 314 F N 0.435 120.006 119.950 -0.632 0.000 2.881 314 F HA 0.323 5.170 4.527 0.532 0.000 0.348 314 F C -1.230 174.454 175.800 -0.193 0.000 1.240 314 F CA -1.081 56.701 58.000 -0.364 0.000 1.130 314 F CB 1.077 39.887 39.000 -0.317 0.000 1.417 314 F HN -0.394 nan 8.300 nan 0.000 0.585 315 I N 8.268 128.774 120.570 -0.105 0.000 2.282 315 I HA 0.228 4.715 4.170 0.529 0.000 0.290 315 I C -2.002 174.104 176.117 -0.019 0.000 1.090 315 I CA -1.912 59.395 61.300 0.010 0.000 1.231 315 I CB 0.913 38.890 38.000 -0.037 0.000 1.434 315 I HN 0.353 nan 8.210 nan 0.000 0.487 316 P HA 0.112 nan 4.420 nan 0.000 0.270 316 P C -0.572 176.849 177.300 0.202 0.000 1.242 316 P CA -0.304 62.960 63.100 0.273 0.000 0.768 316 P CB 1.033 32.943 31.700 0.349 0.000 0.820 317 K N 4.323 124.821 120.400 0.164 0.000 2.182 317 K HA 0.515 5.153 4.320 0.529 0.000 0.262 317 K C -0.597 176.193 176.600 0.317 0.000 0.957 317 K CA -0.718 55.712 56.287 0.238 0.000 0.842 317 K CB 0.404 32.958 32.500 0.089 0.000 1.099 317 K HN 0.348 nan 8.250 nan 0.000 0.438 318 F N 0.988 120.983 119.950 0.076 0.000 2.523 318 F HA 0.608 5.461 4.527 0.543 0.000 0.329 318 F C 0.075 175.920 175.800 0.075 0.000 1.061 318 F CA -1.368 56.687 58.000 0.092 0.000 0.967 318 F CB 1.158 40.239 39.000 0.135 0.000 1.218 318 F HN 0.350 nan 8.300 nan 0.000 0.480 319 K N 0.924 121.273 120.400 -0.084 0.000 2.446 319 K HA 0.570 5.207 4.320 0.529 0.000 0.203 319 K C -0.248 176.212 176.600 -0.235 0.000 1.027 319 K CA 0.095 56.269 56.287 -0.188 0.000 1.166 319 K CB 0.300 32.771 32.500 -0.047 0.000 0.869 319 K HN 1.112 nan 8.250 nan 0.000 0.504 320 G N 1.266 109.838 108.800 -0.380 0.000 2.301 320 G HA2 0.009 4.287 3.960 0.529 0.000 0.290 320 G HA3 0.009 4.287 3.960 0.529 0.000 0.290 320 G C -3.153 171.893 174.900 0.244 0.000 1.669 320 G CA -1.291 43.728 45.100 -0.136 0.000 0.945 320 G HN -0.161 nan 8.290 nan 0.000 0.710 321 P HA 0.270 nan 4.420 nan 0.000 0.261 321 P C 1.251 178.663 177.300 0.186 0.000 1.173 321 P CA 1.969 65.324 63.100 0.425 0.000 0.760 321 P CB 0.870 32.799 31.700 0.382 0.000 0.783 322 G N 1.967 110.705 108.800 -0.104 0.000 2.241 322 G HA2 -0.219 4.059 3.960 0.529 0.000 0.244 322 G HA3 -0.219 4.059 3.960 0.529 0.000 0.244 322 G C 0.223 175.112 174.900 -0.017 0.000 0.998 322 G CA 0.203 45.091 45.100 -0.353 0.000 0.621 322 G HN 0.719 nan 8.290 nan 0.000 0.519 323 D N 1.178 121.696 120.400 0.197 0.000 2.419 323 D HA 0.361 5.318 4.640 0.529 0.000 0.236 323 D C 1.285 177.787 176.300 0.336 0.000 1.165 323 D CA 1.519 55.672 54.000 0.256 0.000 0.882 323 D CB 0.633 41.632 40.800 0.333 0.000 1.201 323 D HN 0.632 nan 8.370 nan 0.000 0.443 324 T N -1.584 113.154 114.554 0.307 0.000 3.567 324 T HA 0.041 4.708 4.350 0.529 0.000 0.314 324 T C 1.169 176.068 174.700 0.331 0.000 0.942 324 T CA 0.057 62.420 62.100 0.438 0.000 0.997 324 T CB -0.655 68.438 68.868 0.374 0.000 1.205 324 T HN 0.273 nan 8.240 nan 0.000 0.518 325 S N 1.556 117.389 115.700 0.222 0.000 2.584 325 S HA -0.045 4.743 4.470 0.529 0.000 0.240 325 S C 1.343 175.993 174.600 0.084 0.000 0.975 325 S CA 0.327 58.611 58.200 0.140 0.000 0.949 325 S CB -0.579 62.690 63.200 0.114 0.000 0.761 325 S HN 0.541 nan 8.310 nan 0.000 0.536 326 N N 0.020 118.743 118.700 0.039 0.000 2.280 326 N HA 0.268 5.325 4.740 0.529 0.000 0.192 326 N C -0.956 174.346 175.510 -0.348 0.000 1.109 326 N CA 0.210 53.156 53.050 -0.173 0.000 0.855 326 N CB 0.240 38.584 38.487 -0.237 0.000 0.974 326 N HN 0.386 nan 8.380 nan 0.000 0.482 327 F N 0.919 120.923 119.950 0.090 0.000 2.492 327 F HA 0.326 5.165 4.527 0.519 0.000 0.327 327 F C 0.987 176.826 175.800 0.064 0.000 1.079 327 F CA -1.026 57.037 58.000 0.105 0.000 0.967 327 F CB 1.128 40.225 39.000 0.161 0.000 1.169 327 F HN -0.257 nan 8.300 nan 0.000 0.472 328 D N 0.701 121.237 120.400 0.225 0.000 2.414 328 D HA 0.104 5.061 4.640 0.529 0.000 0.251 328 D C -0.754 175.485 176.300 -0.101 0.000 1.252 328 D CA 0.143 54.136 54.000 -0.012 0.000 0.999 328 D CB 0.682 41.393 40.800 -0.147 0.000 1.093 328 D HN 0.413 nan 8.370 nan 0.000 0.515 329 D N -0.337 119.916 120.400 -0.245 0.000 2.181 329 D HA 0.341 5.298 4.640 0.529 0.000 0.248 329 D C -0.713 175.341 176.300 -0.409 0.000 1.020 329 D CA -0.081 53.812 54.000 -0.179 0.000 0.891 329 D CB 1.120 41.882 40.800 -0.062 0.000 1.187 329 D HN 0.229 nan 8.370 nan 0.000 0.443 330 Y N -0.108 120.223 120.300 0.052 0.000 2.457 330 Y HA 0.138 5.004 4.550 0.527 0.000 0.343 330 Y C -0.073 175.846 175.900 0.032 0.000 0.994 330 Y CA -1.259 56.864 58.100 0.039 0.000 1.031 330 Y CB 1.359 39.838 38.460 0.032 0.000 1.246 330 Y HN 0.213 nan 8.280 nan 0.000 0.449 331 E N 1.404 121.709 120.200 0.174 0.000 2.498 331 E HA 0.030 4.697 4.350 0.529 0.000 0.252 331 E C -0.792 175.871 176.600 0.105 0.000 1.025 331 E CA -0.143 56.322 56.400 0.109 0.000 0.938 331 E CB 0.314 30.064 29.700 0.084 0.000 0.947 331 E HN 0.229 nan 8.360 nan 0.000 0.478 332 E N 2.935 123.186 120.200 0.085 0.000 2.415 332 E HA 0.023 4.691 4.350 0.529 0.000 0.263 332 E C -0.287 176.346 176.600 0.054 0.000 0.995 332 E CA 0.226 56.668 56.400 0.070 0.000 0.915 332 E CB 0.806 30.543 29.700 0.061 0.000 0.951 332 E HN 0.687 nan 8.360 nan 0.000 0.449 333 E N 1.400 121.627 120.200 0.046 0.000 2.334 333 E HA 0.211 4.878 4.350 0.529 0.000 0.256 333 E C -0.721 175.902 176.600 0.037 0.000 0.958 333 E CA -0.705 55.718 56.400 0.037 0.000 0.821 333 E CB 0.993 30.710 29.700 0.029 0.000 1.269 333 E HN 0.214 nan 8.360 nan 0.000 0.413 334 E N 0.851 121.072 120.200 0.035 0.000 2.212 334 E HA 0.311 4.978 4.350 0.529 0.000 0.270 334 E C -0.459 176.167 176.600 0.043 0.000 0.956 334 E CA -0.675 55.749 56.400 0.039 0.000 0.825 334 E CB 1.079 30.800 29.700 0.036 0.000 1.167 334 E HN 0.364 nan 8.360 nan 0.000 0.400 335 I N 3.140 123.744 120.570 0.056 0.000 2.347 335 I HA 0.177 4.664 4.170 0.529 0.000 0.283 335 I C 0.224 176.383 176.117 0.070 0.000 1.058 335 I CA -0.536 60.807 61.300 0.073 0.000 1.202 335 I CB -0.322 37.741 38.000 0.105 0.000 1.386 335 I HN 0.224 nan 8.210 nan 0.000 0.475 336 R N 5.400 125.934 120.500 0.055 0.000 2.393 336 R HA 0.704 5.362 4.340 0.529 0.000 0.310 336 R C -1.043 175.286 176.300 0.050 0.000 0.968 336 R CA -0.747 55.382 56.100 0.049 0.000 0.867 336 R CB 1.842 32.163 30.300 0.035 0.000 1.124 336 R HN 0.180 nan 8.270 nan 0.000 0.450 337 V N 1.483 121.432 119.914 0.058 0.000 2.334 337 V HA 0.177 4.614 4.120 0.529 0.000 0.281 337 V C 0.867 176.985 176.094 0.041 0.000 1.016 337 V CA -0.854 61.480 62.300 0.056 0.000 0.832 337 V CB 1.268 33.146 31.823 0.091 0.000 0.999 337 V HN 0.909 nan 8.190 nan 0.000 0.439 338 S N 2.704 118.420 115.700 0.026 0.000 2.553 338 S HA 0.107 4.895 4.470 0.529 0.000 0.271 338 S C 1.164 175.781 174.600 0.028 0.000 1.362 338 S CA -0.094 58.120 58.200 0.023 0.000 1.010 338 S CB 0.226 63.434 63.200 0.015 0.000 0.865 338 S HN 0.546 nan 8.310 nan 0.000 0.543 339 I N 2.366 122.951 120.570 0.025 0.000 3.291 339 I HA 0.082 4.570 4.170 0.529 0.000 0.279 339 I C 0.664 176.796 176.117 0.026 0.000 1.294 339 I CA 0.531 61.846 61.300 0.026 0.000 1.428 339 I CB -0.537 37.476 38.000 0.022 0.000 1.070 339 I HN 0.381 nan 8.210 nan 0.000 0.478 340 N N 0.911 119.625 118.700 0.023 0.000 2.240 340 N HA 0.201 5.259 4.740 0.529 0.000 0.302 340 N C -0.399 175.125 175.510 0.023 0.000 1.106 340 N CA -0.660 52.404 53.050 0.023 0.000 0.778 340 N CB 1.710 40.208 38.487 0.019 0.000 1.431 340 N HN 0.106 nan 8.380 nan 0.000 0.479 341 E N 0.845 121.061 120.200 0.027 0.000 2.437 341 E HA -0.075 4.593 4.350 0.529 0.000 0.263 341 E C 0.250 176.864 176.600 0.024 0.000 1.030 341 E CA 0.191 56.608 56.400 0.029 0.000 0.934 341 E CB 0.654 30.376 29.700 0.036 0.000 0.943 341 E HN 0.329 nan 8.360 nan 0.000 0.444 342 K N 1.978 122.390 120.400 0.020 0.000 2.273 342 K HA 0.139 4.777 4.320 0.529 0.000 0.206 342 K C 0.431 177.063 176.600 0.054 0.000 1.072 342 K CA 0.491 56.792 56.287 0.022 0.000 0.953 342 K CB 0.280 32.778 32.500 -0.003 0.000 1.043 342 K HN 0.464 nan 8.250 nan 0.000 0.477 343 C N 1.827 121.189 119.300 0.103 0.000 3.163 343 C HA 0.374 5.152 4.460 0.529 0.000 0.228 343 C C 1.644 176.758 174.990 0.207 0.000 1.593 343 C CA -1.184 57.944 59.018 0.183 0.000 1.489 343 C CB -0.450 27.521 27.740 0.385 0.000 2.294 343 C HN 0.569 nan 8.230 nan 0.000 0.508 344 G N 3.007 111.871 108.800 0.107 0.000 2.863 344 G HA2 -0.302 3.975 3.960 0.529 0.000 0.217 344 G HA3 -0.302 3.975 3.960 0.529 0.000 0.217 344 G C 1.789 176.729 174.900 0.067 0.000 1.315 344 G CA 1.437 46.589 45.100 0.088 0.000 0.796 344 G HN 0.618 nan 8.290 nan 0.000 0.669 345 K N 0.937 121.344 120.400 0.012 0.000 2.362 345 K HA -0.012 4.626 4.320 0.529 0.000 0.200 345 K C 1.873 178.413 176.600 -0.100 0.000 1.046 345 K CA 1.613 57.884 56.287 -0.026 0.000 0.952 345 K CB -0.174 32.308 32.500 -0.031 0.000 0.753 345 K HN 0.367 nan 8.250 nan 0.000 0.466 346 E N 0.044 120.138 120.200 -0.175 0.000 2.274 346 E HA -0.002 4.665 4.350 0.529 0.000 0.194 346 E C 0.372 176.527 176.600 -0.742 0.000 0.996 346 E CA 0.868 56.997 56.400 -0.452 0.000 0.840 346 E CB -0.112 29.250 29.700 -0.564 0.000 0.772 346 E HN 0.388 nan 8.360 nan 0.000 0.491 347 F N -0.784 119.152 119.950 -0.023 0.000 2.724 347 F HA 0.176 5.020 4.527 0.528 0.000 0.310 347 F C 1.603 177.431 175.800 0.047 0.000 1.107 347 F CA -0.120 57.881 58.000 0.002 0.000 1.218 347 F CB 0.150 39.118 39.000 -0.053 0.000 1.042 347 F HN -0.089 nan 8.300 nan 0.000 0.540 348 S N 0.414 116.180 115.700 0.110 0.000 2.441 348 S HA -0.302 4.486 4.470 0.529 0.000 0.242 348 S C 1.502 176.159 174.600 0.095 0.000 1.018 348 S CA 1.894 60.150 58.200 0.094 0.000 0.988 348 S CB -0.646 62.575 63.200 0.036 0.000 0.778 348 S HN 0.735 nan 8.310 nan 0.000 0.498 349 E N -0.540 119.716 120.200 0.094 0.000 2.476 349 E HA 0.284 4.951 4.350 0.529 0.000 0.196 349 E C 0.393 177.037 176.600 0.074 0.000 1.029 349 E CA -0.828 55.602 56.400 0.049 0.000 0.896 349 E CB -0.189 29.505 29.700 -0.009 0.000 1.012 349 E HN 0.531 nan 8.360 nan 0.000 0.475 350 F N 0.000 119.983 119.950 0.055 0.000 2.286 350 F HA 0.000 4.843 4.527 0.527 0.000 0.279 350 F CA 0.000 58.028 58.000 0.047 0.000 1.383 350 F CB 0.000 39.042 39.000 0.071 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574