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 2jdt_1_A DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLT KLEFSFKDNS DATA SEQUENCE NLYMVMEYAP GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLMI DQQGYIKVTD FGFAKRVKGR TWXLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KNGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVXINEKCG 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 0.000 176.177 176.094 0.138 0.000 1.182 15 V CA 0.000 62.351 62.300 0.085 0.000 1.235 15 V CB 0.000 31.830 31.823 0.012 0.000 1.184 16 K N 0.648 121.089 120.400 0.069 0.000 2.059 16 K HA -0.261 4.461 4.320 0.669 0.000 0.212 16 K C 1.889 178.524 176.600 0.058 0.000 1.050 16 K CA 2.480 58.797 56.287 0.050 0.000 0.927 16 K CB -0.069 32.444 32.500 0.023 0.000 0.714 16 K HN 0.628 nan 8.250 nan 0.000 0.447 17 E N -0.226 120.018 120.200 0.073 0.000 2.028 17 E HA -0.192 4.559 4.350 0.669 0.000 0.191 17 E C 1.874 178.528 176.600 0.089 0.000 0.988 17 E CA 1.135 57.575 56.400 0.067 0.000 0.799 17 E CB -0.267 29.474 29.700 0.069 0.000 0.755 17 E HN 0.248 nan 8.360 nan 0.000 0.447 18 F N 1.873 121.827 119.950 0.006 0.000 2.091 18 F HA -0.241 4.684 4.527 0.662 0.000 0.299 18 F C 1.917 177.752 175.800 0.058 0.000 1.103 18 F CA 1.491 59.503 58.000 0.021 0.000 1.228 18 F CB -0.210 38.779 39.000 -0.018 0.000 0.984 18 F HN -0.083 nan 8.300 nan 0.000 0.477 19 L N -0.189 121.014 121.223 -0.032 0.000 2.093 19 L HA -0.158 4.584 4.340 0.669 0.000 0.208 19 L C 2.813 179.594 176.870 -0.148 0.000 1.085 19 L CA 1.001 55.766 54.840 -0.125 0.000 0.755 19 L CB -1.165 40.915 42.059 0.035 0.000 0.904 19 L HN 0.296 nan 8.230 nan 0.000 0.435 20 A N 0.457 123.229 122.820 -0.080 0.000 1.902 20 A HA -0.217 4.504 4.320 0.669 0.000 0.217 20 A C 2.309 179.850 177.584 -0.071 0.000 1.181 20 A CA 1.738 53.739 52.037 -0.058 0.000 0.623 20 A CB -0.268 18.718 19.000 -0.023 0.000 0.818 20 A HN 0.346 nan 8.150 nan 0.000 0.443 21 K N -0.298 120.044 120.400 -0.097 0.000 2.116 21 K HA 0.142 4.864 4.320 0.669 0.000 0.203 21 K C 2.298 178.834 176.600 -0.107 0.000 1.052 21 K CA 0.843 57.083 56.287 -0.079 0.000 0.952 21 K CB -0.326 32.136 32.500 -0.064 0.000 0.729 21 K HN 0.385 nan 8.250 nan 0.000 0.446 22 A N 2.198 124.871 122.820 -0.244 0.000 1.927 22 A HA -0.291 4.430 4.320 0.669 0.000 0.220 22 A C 2.102 179.662 177.584 -0.041 0.000 1.185 22 A CA 2.065 53.995 52.037 -0.178 0.000 0.639 22 A CB -0.458 18.353 19.000 -0.315 0.000 0.820 22 A HN 0.246 nan 8.150 nan 0.000 0.451 23 K N -0.497 119.858 120.400 -0.075 0.000 2.097 23 K HA -0.127 4.594 4.320 0.669 0.000 0.205 23 K C 1.983 178.630 176.600 0.079 0.000 1.050 23 K CA 1.437 57.718 56.287 -0.010 0.000 0.938 23 K CB -0.140 32.328 32.500 -0.053 0.000 0.718 23 K HN 0.637 nan 8.250 nan 0.000 0.442 24 E N 0.383 120.606 120.200 0.038 0.000 2.051 24 E HA -0.187 4.564 4.350 0.669 0.000 0.192 24 E C 1.559 178.200 176.600 0.068 0.000 0.991 24 E CA 1.398 57.826 56.400 0.046 0.000 0.799 24 E CB 0.006 29.720 29.700 0.023 0.000 0.748 24 E HN 0.348 nan 8.360 nan 0.000 0.449 25 D N 0.229 120.675 120.400 0.077 0.000 2.104 25 D HA -0.182 4.859 4.640 0.669 0.000 0.194 25 D C 1.679 178.066 176.300 0.146 0.000 0.994 25 D CA 0.883 54.943 54.000 0.099 0.000 0.830 25 D CB -0.424 40.441 40.800 0.109 0.000 0.959 25 D HN 0.120 nan 8.370 nan 0.000 0.452 26 F N 1.338 121.312 119.950 0.039 0.000 2.075 26 F HA -0.104 4.825 4.527 0.670 0.000 0.297 26 F C 2.177 178.036 175.800 0.098 0.000 1.113 26 F CA 1.113 59.148 58.000 0.059 0.000 1.218 26 F CB -0.432 38.556 39.000 -0.020 0.000 0.984 26 F HN -0.125 nan 8.300 nan 0.000 0.472 27 L N 0.328 121.568 121.223 0.029 0.000 2.079 27 L HA -0.267 4.475 4.340 0.669 0.000 0.210 27 L C 2.503 179.356 176.870 -0.028 0.000 1.081 27 L CA 1.661 56.476 54.840 -0.042 0.000 0.752 27 L CB -0.736 41.371 42.059 0.080 0.000 0.896 27 L HN 0.172 nan 8.230 nan 0.000 0.433 28 K N 0.179 120.573 120.400 -0.010 0.000 2.057 28 K HA -0.188 4.534 4.320 0.669 0.000 0.207 28 K C 2.130 178.706 176.600 -0.039 0.000 1.049 28 K CA 1.414 57.696 56.287 -0.009 0.000 0.931 28 K CB -0.040 32.464 32.500 0.007 0.000 0.714 28 K HN 0.287 nan 8.250 nan 0.000 0.440 29 K N -0.106 120.257 120.400 -0.061 0.000 2.155 29 K HA -0.129 4.593 4.320 0.669 0.000 0.203 29 K C 1.843 178.370 176.600 -0.121 0.000 1.052 29 K CA 0.839 57.082 56.287 -0.075 0.000 0.948 29 K CB -0.091 32.386 32.500 -0.039 0.000 0.728 29 K HN 0.364 nan 8.250 nan 0.000 0.448 30 W N 2.376 123.411 121.300 -0.441 0.000 2.355 30 W HA -0.195 4.865 4.660 0.667 0.000 0.309 30 W C 0.998 177.376 176.519 -0.235 0.000 1.206 30 W CA 1.386 58.449 57.345 -0.470 0.000 1.284 30 W CB 0.216 29.184 29.460 -0.821 0.000 1.145 30 W HN 0.029 nan 8.180 nan 0.000 0.502 31 E N -0.366 119.744 120.200 -0.150 0.000 2.371 31 E HA -0.056 4.696 4.350 0.669 0.000 0.194 31 E C 0.337 176.838 176.600 -0.165 0.000 1.012 31 E CA 0.659 56.954 56.400 -0.176 0.000 0.860 31 E CB -0.359 29.324 29.700 -0.028 0.000 0.811 31 E HN 0.183 nan 8.360 nan 0.000 0.502 32 N N 1.064 119.682 118.700 -0.138 0.000 2.733 32 N HA 0.187 5.328 4.740 0.669 0.000 0.271 32 N C -2.788 172.658 175.510 -0.108 0.000 1.720 32 N CA -1.419 51.566 53.050 -0.108 0.000 0.803 32 N CB 1.261 39.711 38.487 -0.063 0.000 1.208 32 N HN -0.135 nan 8.380 nan 0.000 0.498 33 P HA 0.091 nan 4.420 nan 0.000 0.268 33 P C -0.422 176.824 177.300 -0.091 0.000 1.205 33 P CA -0.167 62.851 63.100 -0.136 0.000 0.771 33 P CB 0.642 32.227 31.700 -0.192 0.000 0.858 34 A N 2.908 125.686 122.820 -0.071 0.000 2.498 34 A HA 0.277 4.998 4.320 0.669 0.000 0.239 34 A C 0.095 177.649 177.584 -0.050 0.000 1.068 34 A CA 0.357 52.370 52.037 -0.040 0.000 0.766 34 A CB -0.284 18.701 19.000 -0.025 0.000 1.003 34 A HN 0.615 nan 8.150 nan 0.000 0.497 35 Q N 1.155 120.953 119.800 -0.002 0.000 2.309 35 Q HA 0.404 5.146 4.340 0.669 0.000 0.273 35 Q C -0.561 175.496 176.000 0.095 0.000 1.040 35 Q CA -0.542 55.274 55.803 0.022 0.000 0.834 35 Q CB 1.163 29.909 28.738 0.013 0.000 1.345 35 Q HN 0.922 nan 8.270 nan 0.000 0.414 36 N N 1.250 120.050 118.700 0.168 0.000 2.746 36 N HA -0.151 4.990 4.740 0.669 0.000 0.250 36 N C -0.308 175.315 175.510 0.189 0.000 1.055 36 N CA 1.406 54.584 53.050 0.214 0.000 0.699 36 N CB -0.969 37.613 38.487 0.158 0.000 0.919 36 N HN 0.751 nan 8.380 nan 0.000 0.548 37 T N -3.156 111.548 114.554 0.249 0.000 3.069 37 T HA 0.699 5.451 4.350 0.669 0.000 0.252 37 T C 0.666 175.501 174.700 0.225 0.000 1.053 37 T CA 0.503 62.753 62.100 0.250 0.000 0.964 37 T CB 0.536 69.582 68.868 0.297 0.000 1.005 37 T HN 0.641 nan 8.240 nan 0.000 0.532 38 A N 0.245 123.136 122.820 0.118 0.000 2.524 38 A HA 0.722 5.444 4.320 0.669 0.000 0.303 38 A C -1.658 175.571 177.584 -0.592 0.000 1.195 38 A CA -0.875 51.032 52.037 -0.216 0.000 0.651 38 A CB 1.031 19.851 19.000 -0.300 0.000 1.323 38 A HN 0.419 nan 8.150 nan 0.000 0.479 39 H N -0.683 117.813 119.070 -0.955 0.000 3.012 39 H HA 0.404 5.362 4.556 0.669 0.000 0.367 39 H C -0.016 174.765 175.328 -0.911 0.000 1.211 39 H CA -0.379 55.029 56.048 -1.067 0.000 1.139 39 H CB 1.935 31.417 29.762 -0.467 0.000 1.838 39 H HN 0.603 nan 8.280 nan 0.000 0.550 40 L N 2.721 123.456 121.223 -0.815 0.000 2.079 40 L HA -0.166 4.575 4.340 0.669 0.000 0.210 40 L C 1.604 178.550 176.870 0.128 0.000 1.081 40 L CA 2.699 57.443 54.840 -0.159 0.000 0.752 40 L CB -0.668 41.258 42.059 -0.221 0.000 0.896 40 L HN 0.767 nan 8.230 nan 0.000 0.433 41 D N -2.037 118.509 120.400 0.245 0.000 2.371 41 D HA -0.191 4.851 4.640 0.669 0.000 0.221 41 D C 1.705 177.960 176.300 -0.076 0.000 0.986 41 D CA 0.661 54.705 54.000 0.073 0.000 0.899 41 D CB -0.525 40.279 40.800 0.006 0.000 0.902 41 D HN 0.519 nan 8.370 nan 0.000 0.530 42 Q N -1.026 118.662 119.800 -0.187 0.000 2.482 42 Q HA 0.136 4.877 4.340 0.669 0.000 0.209 42 Q C -0.505 175.120 176.000 -0.625 0.000 0.961 42 Q CA 0.350 55.857 55.803 -0.492 0.000 0.945 42 Q CB 0.096 28.418 28.738 -0.693 0.000 1.012 42 Q HN 0.321 nan 8.270 nan 0.000 0.515 43 F N -0.078 119.865 119.950 -0.011 0.000 2.551 43 F HA 0.306 5.234 4.527 0.669 0.000 0.316 43 F C -0.024 175.785 175.800 0.016 0.000 1.089 43 F CA -1.225 56.802 58.000 0.046 0.000 0.915 43 F CB 1.580 40.634 39.000 0.090 0.000 1.186 43 F HN -0.206 nan 8.300 nan 0.000 0.456 44 E N 3.309 123.623 120.200 0.191 0.000 2.175 44 E HA 0.380 5.131 4.350 0.669 0.000 0.278 44 E C -0.852 175.824 176.600 0.126 0.000 0.969 44 E CA -0.759 55.707 56.400 0.110 0.000 0.796 44 E CB 0.934 30.663 29.700 0.048 0.000 1.104 44 E HN 0.608 nan 8.360 nan 0.000 0.395 45 R N 4.708 125.266 120.500 0.096 0.000 2.254 45 R HA 0.258 5.000 4.340 0.669 0.000 0.318 45 R C 0.410 176.740 176.300 0.050 0.000 1.031 45 R CA -0.553 55.591 56.100 0.073 0.000 0.905 45 R CB 0.847 31.187 30.300 0.066 0.000 1.050 45 R HN 0.577 nan 8.270 nan 0.000 0.456 46 I N 1.119 121.709 120.570 0.035 0.000 3.196 46 I HA 0.157 4.728 4.170 0.669 0.000 0.248 46 I C 0.488 176.610 176.117 0.008 0.000 1.105 46 I CA 0.918 62.234 61.300 0.026 0.000 1.482 46 I CB -0.403 37.615 38.000 0.030 0.000 1.400 46 I HN 0.484 nan 8.210 nan 0.000 0.464 47 K N 0.127 120.515 120.400 -0.020 0.000 2.557 47 K HA 0.312 5.034 4.320 0.669 0.000 0.261 47 K C -1.127 175.449 176.600 -0.041 0.000 0.932 47 K CA -0.347 55.931 56.287 -0.015 0.000 0.829 47 K CB 1.851 34.346 32.500 -0.009 0.000 1.358 47 K HN -0.075 nan 8.250 nan 0.000 0.430 48 T N 4.627 119.179 114.554 -0.004 0.000 2.784 48 T HA 0.154 4.905 4.350 0.669 0.000 0.291 48 T C 1.123 175.804 174.700 -0.033 0.000 0.942 48 T CA 0.064 62.140 62.100 -0.039 0.000 1.161 48 T CB 0.114 68.975 68.868 -0.011 0.000 0.885 48 T HN 0.441 nan 8.240 nan 0.000 0.534 49 L N 2.460 123.587 121.223 -0.160 0.000 2.585 49 L HA 0.421 5.162 4.340 0.669 0.000 0.226 49 L C 1.252 178.005 176.870 -0.196 0.000 1.113 49 L CA -0.302 54.437 54.840 -0.168 0.000 0.876 49 L CB 0.072 41.885 42.059 -0.410 0.000 1.072 49 L HN 0.755 nan 8.230 nan 0.000 0.468 50 G N -0.211 108.255 108.800 -0.557 0.000 2.442 50 G HA2 0.435 4.796 3.960 0.669 0.000 0.296 50 G HA3 0.435 4.796 3.960 0.669 0.000 0.296 50 G C -1.133 173.391 174.900 -0.627 0.000 1.564 50 G CA -0.219 44.435 45.100 -0.743 0.000 0.828 50 G HN -0.123 nan 8.290 nan 0.000 0.571 51 T N -1.577 112.646 114.554 -0.552 0.000 2.906 51 T HA 0.920 5.671 4.350 0.669 0.000 0.295 51 T C 0.255 174.827 174.700 -0.213 0.000 1.061 51 T CA -0.019 61.901 62.100 -0.300 0.000 1.000 51 T CB 2.216 70.966 68.868 -0.197 0.000 1.103 51 T HN 1.868 nan 8.240 nan 0.000 0.486 52 G N 0.033 108.695 108.800 -0.230 0.000 2.866 52 G HA2 0.523 4.884 3.960 0.669 0.000 0.289 52 G HA3 0.523 4.884 3.960 0.669 0.000 0.289 52 G C 0.511 175.244 174.900 -0.280 0.000 1.396 52 G CA -0.482 44.449 45.100 -0.281 0.000 0.848 52 G HN 0.644 nan 8.290 nan 0.000 0.515 53 S N -0.719 114.783 115.700 -0.329 0.000 2.382 53 S HA -0.076 4.795 4.470 0.669 0.000 0.228 53 S C 1.482 176.038 174.600 -0.074 0.000 1.027 53 S CA 2.018 60.124 58.200 -0.156 0.000 0.991 53 S CB -0.368 62.807 63.200 -0.043 0.000 0.823 53 S HN 0.607 nan 8.310 nan 0.000 0.469 54 F N -0.522 119.409 119.950 -0.033 0.000 2.688 54 F HA 0.716 5.644 4.527 0.668 0.000 0.310 54 F C 0.646 176.386 175.800 -0.099 0.000 1.098 54 F CA -0.394 57.573 58.000 -0.055 0.000 1.228 54 F CB 0.161 39.136 39.000 -0.040 0.000 1.042 54 F HN 0.147 nan 8.300 nan 0.000 0.557 55 G N 0.609 109.313 108.800 -0.159 0.000 2.489 55 G HA2 0.671 5.033 3.960 0.669 0.000 0.305 55 G HA3 0.671 5.033 3.960 0.669 0.000 0.305 55 G C -1.730 173.063 174.900 -0.177 0.000 1.311 55 G CA -1.333 43.690 45.100 -0.130 0.000 0.813 55 G HN 0.173 nan 8.290 nan 0.000 0.480 56 R N -1.637 118.772 120.500 -0.151 0.000 2.836 56 R HA 0.763 5.504 4.340 0.669 0.000 0.269 56 R C -1.470 174.748 176.300 -0.138 0.000 1.010 56 R CA -0.876 55.127 56.100 -0.162 0.000 0.930 56 R CB 2.389 32.607 30.300 -0.136 0.000 1.218 56 R HN 0.386 nan 8.270 nan 0.000 0.473 57 V N 2.102 121.926 119.914 -0.149 0.000 2.495 57 V HA 0.497 5.018 4.120 0.669 0.000 0.298 57 V C -0.416 175.607 176.094 -0.118 0.000 1.031 57 V CA -0.567 61.670 62.300 -0.106 0.000 0.871 57 V CB 1.656 33.434 31.823 -0.075 0.000 0.988 57 V HN 0.583 nan 8.190 nan 0.000 0.432 58 M N 4.640 124.190 119.600 -0.084 0.000 2.456 58 M HA 0.512 5.393 4.480 0.669 0.000 0.324 58 M C -0.828 175.408 176.300 -0.108 0.000 1.124 58 M CA -0.953 54.295 55.300 -0.088 0.000 0.959 58 M CB 2.173 34.748 32.600 -0.043 0.000 1.692 58 M HN 0.508 nan 8.290 nan 0.000 0.444 59 L N 4.366 125.483 121.223 -0.177 0.000 2.453 59 L HA 0.462 5.203 4.340 0.669 0.000 0.272 59 L C -0.674 176.146 176.870 -0.083 0.000 1.182 59 L CA 0.094 54.780 54.840 -0.257 0.000 0.858 59 L CB 0.603 42.407 42.059 -0.425 0.000 1.120 59 L HN 0.556 nan 8.230 nan 0.000 0.474 60 V N 2.093 122.005 119.914 -0.004 0.000 3.078 60 V HA 0.644 5.165 4.120 0.669 0.000 0.311 60 V C -0.791 175.393 176.094 0.150 0.000 1.138 60 V CA -1.116 61.250 62.300 0.110 0.000 1.007 60 V CB 1.790 33.697 31.823 0.139 0.000 1.045 60 V HN 0.847 nan 8.190 nan 0.000 0.432 61 K N 1.227 121.700 120.400 0.120 0.000 2.274 61 K HA 0.449 5.170 4.320 0.669 0.000 0.262 61 K C -1.002 175.730 176.600 0.221 0.000 0.961 61 K CA -0.757 55.510 56.287 -0.034 0.000 0.833 61 K CB 0.788 33.158 32.500 -0.218 0.000 1.102 61 K HN 1.033 nan 8.250 nan 0.000 0.436 62 H N 4.468 123.640 119.070 0.170 0.000 2.944 62 H HA 0.066 5.025 4.556 0.671 0.000 0.278 62 H C 0.799 176.060 175.328 -0.110 0.000 1.083 62 H CA 0.366 56.431 56.048 0.027 0.000 1.479 62 H CB 0.632 30.571 29.762 0.296 0.000 1.486 62 H HN 0.680 nan 8.280 nan 0.000 0.493 63 M N 3.039 122.387 119.600 -0.420 0.000 2.213 63 M HA -0.111 4.770 4.480 0.669 0.000 0.263 63 M C 1.897 177.996 176.300 -0.336 0.000 1.062 63 M CA 1.414 56.526 55.300 -0.313 0.000 1.105 63 M CB 0.115 32.553 32.600 -0.271 0.000 1.385 63 M HN 0.563 nan 8.290 nan 0.000 0.417 64 E N -0.586 119.278 120.200 -0.559 0.000 2.158 64 E HA -0.075 4.676 4.350 0.669 0.000 0.191 64 E C 1.912 178.410 176.600 -0.171 0.000 0.982 64 E CA 1.631 57.814 56.400 -0.362 0.000 0.823 64 E CB 0.036 29.483 29.700 -0.422 0.000 0.766 64 E HN 0.562 nan 8.360 nan 0.000 0.468 65 T N -4.730 109.758 114.554 -0.109 0.000 2.990 65 T HA 0.262 5.013 4.350 0.669 0.000 0.250 65 T C 1.614 176.328 174.700 0.023 0.000 1.041 65 T CA 0.435 62.568 62.100 0.054 0.000 1.010 65 T CB 0.259 69.278 68.868 0.252 0.000 1.003 65 T HN 0.201 nan 8.240 nan 0.000 0.499 66 G N 2.308 111.089 108.800 -0.031 0.000 2.187 66 G HA2 -0.267 4.095 3.960 0.669 0.000 0.261 66 G HA3 -0.267 4.095 3.960 0.669 0.000 0.261 66 G C -0.078 174.778 174.900 -0.073 0.000 1.000 66 G CA 0.071 45.136 45.100 -0.059 0.000 0.718 66 G HN 0.617 nan 8.290 nan 0.000 0.519 67 N N 0.671 119.364 118.700 -0.012 0.000 2.530 67 N HA 0.263 5.404 4.740 0.669 0.000 0.273 67 N C 0.076 175.389 175.510 -0.329 0.000 1.173 67 N CA 0.072 53.040 53.050 -0.137 0.000 0.967 67 N CB 0.347 38.732 38.487 -0.169 0.000 1.109 67 N HN 0.322 nan 8.380 nan 0.000 0.453 68 H N 1.647 120.566 119.070 -0.251 0.000 2.502 68 H HA 0.302 5.259 4.556 0.667 0.000 0.327 68 H C -0.566 174.550 175.328 -0.353 0.000 1.099 68 H CA 0.234 56.167 56.048 -0.192 0.000 1.323 68 H CB 0.747 30.473 29.762 -0.060 0.000 1.450 68 H HN 0.454 nan 8.280 nan 0.000 0.502 69 Y N -0.575 119.851 120.300 0.210 0.000 2.609 69 Y HA 0.436 5.383 4.550 0.662 0.000 0.342 69 Y C -0.219 175.712 175.900 0.053 0.000 1.058 69 Y CA -1.116 57.098 58.100 0.190 0.000 1.055 69 Y CB 1.564 40.144 38.460 0.200 0.000 1.292 69 Y HN 0.661 nan 8.280 nan 0.000 0.476 70 A N 2.751 125.746 122.820 0.292 0.000 2.253 70 A HA 0.581 5.302 4.320 0.669 0.000 0.316 70 A C -0.659 176.974 177.584 0.082 0.000 1.327 70 A CA -0.572 51.548 52.037 0.138 0.000 0.917 70 A CB -0.009 19.116 19.000 0.208 0.000 1.162 70 A HN 0.787 nan 8.150 nan 0.000 0.535 71 M N 3.659 123.260 119.600 0.002 0.000 2.063 71 M HA 0.304 5.185 4.480 0.669 0.000 0.348 71 M C -0.093 176.188 176.300 -0.031 0.000 1.180 71 M CA -0.370 54.901 55.300 -0.048 0.000 1.059 71 M CB 0.356 32.885 32.600 -0.118 0.000 1.544 71 M HN 0.631 nan 8.290 nan 0.000 0.447 72 K N 5.993 126.377 120.400 -0.027 0.000 2.312 72 K HA 0.439 5.161 4.320 0.669 0.000 0.287 72 K C -1.528 175.008 176.600 -0.106 0.000 1.062 72 K CA -0.183 56.075 56.287 -0.048 0.000 0.934 72 K CB 0.488 32.980 32.500 -0.013 0.000 1.027 72 K HN 0.731 nan 8.250 nan 0.000 0.478 73 I N 6.437 126.919 120.570 -0.147 0.000 2.382 73 I HA 0.267 4.838 4.170 0.669 0.000 0.286 73 I C -0.726 175.222 176.117 -0.281 0.000 1.002 73 I CA -0.704 60.416 61.300 -0.300 0.000 1.135 73 I CB 1.241 39.123 38.000 -0.197 0.000 1.288 73 I HN 0.395 nan 8.210 nan 0.000 0.448 74 L N 5.011 126.004 121.223 -0.383 0.000 2.322 74 L HA 0.437 5.179 4.340 0.669 0.000 0.281 74 L C -0.238 176.436 176.870 -0.328 0.000 1.014 74 L CA -0.714 53.985 54.840 -0.234 0.000 0.815 74 L CB 1.612 43.562 42.059 -0.182 0.000 1.247 74 L HN 0.536 nan 8.230 nan 0.000 0.421 75 D N 3.342 123.639 120.400 -0.172 0.000 2.352 75 D HA 0.050 5.091 4.640 0.669 0.000 0.245 75 D C 0.906 177.079 176.300 -0.213 0.000 1.224 75 D CA 0.026 53.919 54.000 -0.178 0.000 0.879 75 D CB 1.111 41.867 40.800 -0.073 0.000 1.057 75 D HN 0.470 nan 8.370 nan 0.000 0.491 76 K N 2.436 122.630 120.400 -0.345 0.000 2.089 76 K HA -0.233 4.489 4.320 0.669 0.000 0.210 76 K C 1.827 178.375 176.600 -0.088 0.000 1.048 76 K CA 1.415 57.454 56.287 -0.414 0.000 0.926 76 K CB 0.176 32.392 32.500 -0.474 0.000 0.714 76 K HN 0.566 nan 8.250 nan 0.000 0.448 77 Q N 0.531 120.301 119.800 -0.049 0.000 2.079 77 Q HA -0.126 4.616 4.340 0.669 0.000 0.200 77 Q C 1.951 177.962 176.000 0.018 0.000 0.974 77 Q CA 1.286 57.095 55.803 0.010 0.000 0.840 77 Q CB 0.019 28.758 28.738 0.002 0.000 0.898 77 Q HN 0.277 nan 8.270 nan 0.000 0.430 78 K N 0.100 120.508 120.400 0.013 0.000 2.097 78 K HA -0.088 4.633 4.320 0.669 0.000 0.205 78 K C 2.125 178.749 176.600 0.040 0.000 1.050 78 K CA 1.072 57.393 56.287 0.057 0.000 0.938 78 K CB -0.089 32.471 32.500 0.100 0.000 0.718 78 K HN 0.007 nan 8.250 nan 0.000 0.442 79 V N 1.308 121.184 119.914 -0.064 0.000 2.282 79 V HA -0.254 4.267 4.120 0.669 0.000 0.249 79 V C 2.297 178.341 176.094 -0.083 0.000 1.057 79 V CA 1.666 63.808 62.300 -0.264 0.000 1.032 79 V CB -0.373 31.286 31.823 -0.273 0.000 0.645 79 V HN 0.093 nan 8.190 nan 0.000 0.447 80 V N -0.652 119.285 119.914 0.038 0.000 2.358 80 V HA -0.263 4.258 4.120 0.669 0.000 0.246 80 V C 2.416 178.514 176.094 0.006 0.000 1.047 80 V CA 1.976 64.294 62.300 0.031 0.000 1.035 80 V CB -0.681 31.180 31.823 0.063 0.000 0.658 80 V HN 0.515 nan 8.190 nan 0.000 0.452 81 K N -0.272 120.141 120.400 0.020 0.000 2.103 81 K HA -0.092 4.629 4.320 0.669 0.000 0.207 81 K C 1.751 178.373 176.600 0.037 0.000 1.048 81 K CA 1.308 57.612 56.287 0.029 0.000 0.930 81 K CB -0.192 32.333 32.500 0.042 0.000 0.716 81 K HN 0.372 nan 8.250 nan 0.000 0.444 82 L N 0.665 121.915 121.223 0.046 0.000 2.612 82 L HA 0.062 4.804 4.340 0.669 0.000 0.230 82 L C -0.066 176.831 176.870 0.044 0.000 1.140 82 L CA 0.145 55.033 54.840 0.079 0.000 0.896 82 L CB -0.055 42.110 42.059 0.176 0.000 1.065 82 L HN 0.128 nan 8.230 nan 0.000 0.447 83 K N 0.166 120.563 120.400 -0.005 0.000 3.071 83 K HA -0.210 4.511 4.320 0.669 0.000 0.265 83 K C 0.236 176.797 176.600 -0.064 0.000 1.060 83 K CA 0.191 56.457 56.287 -0.036 0.000 0.767 83 K CB -0.956 31.532 32.500 -0.020 0.000 1.241 83 K HN 0.293 nan 8.250 nan 0.000 0.486 84 Q N -0.473 119.275 119.800 -0.088 0.000 2.175 84 Q HA 0.241 4.982 4.340 0.669 0.000 0.225 84 Q C 1.452 177.403 176.000 -0.081 0.000 0.837 84 Q CA 0.029 55.777 55.803 -0.093 0.000 1.032 84 Q CB 0.276 28.857 28.738 -0.261 0.000 1.137 84 Q HN 0.485 nan 8.270 nan 0.000 0.483 85 I N 0.158 120.677 120.570 -0.085 0.000 2.090 85 I HA -0.284 4.287 4.170 0.669 0.000 0.236 85 I C 2.265 178.369 176.117 -0.023 0.000 1.064 85 I CA 1.334 62.587 61.300 -0.080 0.000 1.324 85 I CB -0.036 37.793 38.000 -0.285 0.000 1.044 85 I HN 0.156 nan 8.210 nan 0.000 0.399 86 E N 0.597 120.755 120.200 -0.071 0.000 2.110 86 E HA -0.244 4.508 4.350 0.669 0.000 0.193 86 E C 2.069 178.754 176.600 0.142 0.000 0.988 86 E CA 1.670 58.069 56.400 -0.002 0.000 0.804 86 E CB -0.229 29.440 29.700 -0.051 0.000 0.745 86 E HN 0.528 nan 8.360 nan 0.000 0.458 87 H N -1.606 117.531 119.070 0.112 0.000 2.387 87 H HA -0.068 4.891 4.556 0.672 0.000 0.299 87 H C 1.765 177.192 175.328 0.165 0.000 1.090 87 H CA 1.385 57.533 56.048 0.167 0.000 1.332 87 H CB 0.227 30.120 29.762 0.217 0.000 1.386 87 H HN 0.154 nan 8.280 nan 0.000 0.516 88 T N 0.655 115.364 114.554 0.258 0.000 2.851 88 T HA -0.048 4.703 4.350 0.669 0.000 0.262 88 T C 2.152 177.047 174.700 0.325 0.000 1.043 88 T CA 0.541 62.787 62.100 0.244 0.000 1.140 88 T CB -0.085 68.880 68.868 0.161 0.000 0.872 88 T HN 0.195 nan 8.240 nan 0.000 0.446 89 L N 1.305 122.708 121.223 0.300 0.000 2.046 89 L HA -0.137 4.604 4.340 0.669 0.000 0.208 89 L C 2.565 179.551 176.870 0.194 0.000 1.077 89 L CA 0.969 55.959 54.840 0.250 0.000 0.747 89 L CB -0.734 41.420 42.059 0.159 0.000 0.896 89 L HN 0.204 nan 8.230 nan 0.000 0.432 90 N N 0.173 119.016 118.700 0.238 0.000 2.069 90 N HA -0.251 4.890 4.740 0.669 0.000 0.191 90 N C 1.750 177.443 175.510 0.305 0.000 1.031 90 N CA 1.546 54.772 53.050 0.293 0.000 0.852 90 N CB -0.276 38.410 38.487 0.331 0.000 1.018 90 N HN 0.422 nan 8.380 nan 0.000 0.423 91 E N 0.905 121.279 120.200 0.290 0.000 2.038 91 E HA -0.215 4.536 4.350 0.669 0.000 0.195 91 E C 1.914 178.640 176.600 0.210 0.000 1.000 91 E CA 1.211 57.788 56.400 0.295 0.000 0.803 91 E CB 0.049 29.912 29.700 0.271 0.000 0.750 91 E HN 0.131 nan 8.360 nan 0.000 0.448 92 K N 0.945 121.431 120.400 0.144 0.000 2.025 92 K HA -0.183 4.538 4.320 0.669 0.000 0.207 92 K C 2.340 178.910 176.600 -0.049 0.000 1.049 92 K CA 1.310 57.576 56.287 -0.036 0.000 0.933 92 K CB -0.276 32.020 32.500 -0.341 0.000 0.714 92 K HN 0.055 nan 8.250 nan 0.000 0.438 93 R N 0.511 121.009 120.500 -0.003 0.000 2.081 93 R HA -0.066 4.676 4.340 0.669 0.000 0.235 93 R C 2.446 178.872 176.300 0.209 0.000 1.131 93 R CA 1.446 57.542 56.100 -0.007 0.000 0.960 93 R CB -0.227 30.006 30.300 -0.112 0.000 0.856 93 R HN 0.202 nan 8.270 nan 0.000 0.436 94 I N 0.562 121.354 120.570 0.370 0.000 2.202 94 I HA -0.284 4.287 4.170 0.669 0.000 0.242 94 I C 2.240 178.533 176.117 0.293 0.000 1.091 94 I CA 1.082 62.684 61.300 0.503 0.000 1.368 94 I CB -0.174 38.148 38.000 0.536 0.000 1.058 94 I HN 0.210 nan 8.210 nan 0.000 0.410 95 L N 0.486 121.771 121.223 0.103 0.000 2.093 95 L HA -0.233 4.508 4.340 0.669 0.000 0.208 95 L C 2.681 179.544 176.870 -0.012 0.000 1.085 95 L CA 1.319 56.110 54.840 -0.081 0.000 0.755 95 L CB -0.457 41.506 42.059 -0.160 0.000 0.904 95 L HN 0.374 nan 8.230 nan 0.000 0.435 96 Q N -0.370 119.435 119.800 0.008 0.000 2.291 96 Q HA -0.110 4.631 4.340 0.669 0.000 0.205 96 Q C 1.776 177.805 176.000 0.047 0.000 0.970 96 Q CA 1.619 57.418 55.803 -0.007 0.000 0.876 96 Q CB -0.379 28.328 28.738 -0.052 0.000 0.935 96 Q HN 0.357 nan 8.270 nan 0.000 0.455 97 A N 0.751 123.652 122.820 0.135 0.000 2.115 97 A HA 0.324 5.046 4.320 0.669 0.000 0.211 97 A C 0.987 178.788 177.584 0.361 0.000 1.169 97 A CA 0.313 52.460 52.037 0.183 0.000 0.787 97 A CB -0.052 19.001 19.000 0.088 0.000 0.858 97 A HN 0.333 nan 8.150 nan 0.000 0.474 98 V N -1.552 118.580 119.914 0.362 0.000 3.170 98 V HA 0.670 5.192 4.120 0.669 0.000 0.309 98 V C -0.469 175.796 176.094 0.285 0.000 1.071 98 V CA -0.618 61.937 62.300 0.425 0.000 1.063 98 V CB 1.270 33.335 31.823 0.404 0.000 1.123 98 V HN 0.381 nan 8.190 nan 0.000 0.464 99 N N 0.916 119.805 118.700 0.314 0.000 2.752 99 N HA 0.524 5.665 4.740 0.669 0.000 0.268 99 N C -1.765 173.777 175.510 0.052 0.000 1.190 99 N CA -0.312 52.829 53.050 0.153 0.000 0.897 99 N CB 1.271 39.856 38.487 0.163 0.000 1.515 99 N HN 0.870 nan 8.380 nan 0.000 0.567 100 F N 3.982 123.776 119.950 -0.260 0.000 2.708 100 F HA 0.479 5.389 4.527 0.638 0.000 0.309 100 F C -1.979 173.599 175.800 -0.371 0.000 1.120 100 F CA -1.516 56.235 58.000 -0.415 0.000 0.978 100 F CB 1.844 40.388 39.000 -0.761 0.000 1.283 100 F HN 0.252 nan 8.300 nan 0.000 0.439 101 P HA -0.053 nan 4.420 nan 0.000 0.220 101 P C 0.486 177.343 177.300 -0.737 0.000 1.148 101 P CA 1.435 63.880 63.100 -1.091 0.000 0.803 101 P CB 0.006 30.619 31.700 -1.812 0.000 0.782 102 F N -1.521 118.374 119.950 -0.092 0.000 2.647 102 F HA 0.295 4.875 4.527 0.089 0.000 0.300 102 F C 0.721 176.608 175.800 0.144 0.000 1.106 102 F CA -0.631 57.410 58.000 0.068 0.000 1.313 102 F CB -0.460 38.615 39.000 0.126 0.000 1.007 102 F HN -0.215 nan 8.300 nan 0.000 0.536 103 L N 0.967 122.319 121.223 0.216 0.000 2.313 103 L HA 0.375 5.116 4.340 0.669 0.000 0.283 103 L C 0.581 177.521 176.870 0.117 0.000 1.013 103 L CA -0.885 54.079 54.840 0.206 0.000 0.816 103 L CB 1.874 44.053 42.059 0.199 0.000 1.236 103 L HN 0.113 nan 8.230 nan 0.000 0.419 104 T N 0.431 115.063 114.554 0.130 0.000 2.916 104 T HA 0.075 4.826 4.350 0.669 0.000 0.303 104 T C -0.077 174.643 174.700 0.033 0.000 1.025 104 T CA -0.405 61.754 62.100 0.098 0.000 1.142 104 T CB 0.850 69.799 68.868 0.135 0.000 0.947 104 T HN 0.546 nan 8.240 nan 0.000 0.544 105 K N 2.688 123.110 120.400 0.037 0.000 2.249 105 K HA 0.345 5.066 4.320 0.669 0.000 0.280 105 K C -0.460 176.128 176.600 -0.020 0.000 1.033 105 K CA -0.929 55.357 56.287 -0.002 0.000 0.946 105 K CB 0.580 33.080 32.500 0.001 0.000 1.005 105 K HN 0.616 nan 8.250 nan 0.000 0.469 106 L N 5.270 126.456 121.223 -0.061 0.000 2.283 106 L HA 0.109 4.850 4.340 0.669 0.000 0.287 106 L C 0.807 177.574 176.870 -0.171 0.000 1.073 106 L CA 0.511 55.300 54.840 -0.084 0.000 0.822 106 L CB 0.748 42.763 42.059 -0.073 0.000 1.186 106 L HN 0.759 nan 8.230 nan 0.000 0.436 107 E N 4.566 124.593 120.200 -0.288 0.000 2.102 107 E HA 0.105 4.856 4.350 0.669 0.000 0.190 107 E C -0.517 175.498 176.600 -0.976 0.000 0.971 107 E CA 0.982 56.967 56.400 -0.692 0.000 0.821 107 E CB 0.181 29.304 29.700 -0.961 0.000 0.777 107 E HN 0.481 nan 8.360 nan 0.000 0.460 108 F N -0.400 119.501 119.950 -0.082 0.000 2.619 108 F HA 0.318 5.250 4.527 0.674 0.000 0.308 108 F C -0.217 175.629 175.800 0.076 0.000 1.097 108 F CA -1.133 56.887 58.000 0.034 0.000 0.953 108 F CB 1.842 40.917 39.000 0.125 0.000 1.287 108 F HN -0.284 nan 8.300 nan 0.000 0.446 109 S N 1.567 117.467 115.700 0.334 0.000 2.549 109 S HA 0.957 5.828 4.470 0.669 0.000 0.280 109 S C -1.273 173.593 174.600 0.443 0.000 1.109 109 S CA -0.635 57.713 58.200 0.247 0.000 0.905 109 S CB 2.413 65.627 63.200 0.023 0.000 1.081 109 S HN 0.888 nan 8.310 nan 0.000 0.477 110 F N -1.318 118.846 119.950 0.357 0.000 2.877 110 F HA 0.842 5.770 4.527 0.668 0.000 0.319 110 F C -1.536 174.497 175.800 0.389 0.000 1.174 110 F CA -1.128 57.055 58.000 0.304 0.000 0.903 110 F CB 0.940 40.023 39.000 0.138 0.000 1.357 110 F HN 0.895 nan 8.300 nan 0.000 0.472 111 K N -0.152 120.498 120.400 0.418 0.000 2.536 111 K HA 0.714 5.435 4.320 0.669 0.000 0.269 111 K C -2.243 174.521 176.600 0.274 0.000 0.965 111 K CA -0.717 55.707 56.287 0.228 0.000 0.860 111 K CB 2.962 35.481 32.500 0.031 0.000 1.423 111 K HN 0.794 nan 8.250 nan 0.000 0.438 112 D N -0.540 119.987 120.400 0.212 0.000 2.801 112 D HA 0.170 5.211 4.640 0.669 0.000 0.277 112 D C 0.295 176.633 176.300 0.064 0.000 1.125 112 D CA -0.696 53.391 54.000 0.145 0.000 1.102 112 D CB 0.175 41.074 40.800 0.166 0.000 1.400 112 D HN 0.649 nan 8.370 nan 0.000 0.601 113 N N -0.971 117.764 118.700 0.059 0.000 2.137 113 N HA -0.154 4.987 4.740 0.669 0.000 0.190 113 N C 1.170 176.677 175.510 -0.005 0.000 1.017 113 N CA 1.461 54.530 53.050 0.032 0.000 0.859 113 N CB -0.011 38.499 38.487 0.038 0.000 1.002 113 N HN 0.211 nan 8.380 nan 0.000 0.428 114 S N -0.658 115.032 115.700 -0.017 0.000 2.502 114 S HA 0.173 5.045 4.470 0.669 0.000 0.228 114 S C 0.178 174.669 174.600 -0.181 0.000 1.061 114 S CA -0.058 58.102 58.200 -0.068 0.000 0.935 114 S CB 0.365 63.546 63.200 -0.032 0.000 0.809 114 S HN 0.252 nan 8.310 nan 0.000 0.510 115 N N 0.534 119.092 118.700 -0.236 0.000 2.380 115 N HA 0.531 5.672 4.740 0.669 0.000 0.290 115 N C -1.379 173.698 175.510 -0.723 0.000 1.236 115 N CA -0.446 52.287 53.050 -0.528 0.000 0.780 115 N CB 1.388 39.432 38.487 -0.738 0.000 1.438 115 N HN 0.066 nan 8.380 nan 0.000 0.491 116 L N 1.003 121.653 121.223 -0.954 0.000 2.325 116 L HA 0.536 5.278 4.340 0.669 0.000 0.278 116 L C -1.103 175.136 176.870 -1.052 0.000 1.023 116 L CA -0.776 53.441 54.840 -1.039 0.000 0.811 116 L CB 0.779 42.044 42.059 -1.324 0.000 1.249 116 L HN 0.413 nan 8.230 nan 0.000 0.431 117 Y N 2.197 122.166 120.300 -0.552 0.000 2.391 117 Y HA 0.639 5.589 4.550 0.667 0.000 0.341 117 Y C -0.222 175.498 175.900 -0.300 0.000 0.965 117 Y CA -0.689 57.064 58.100 -0.580 0.000 1.067 117 Y CB 2.174 39.839 38.460 -1.324 0.000 1.199 117 Y HN 0.403 nan 8.280 nan 0.000 0.450 118 M N 3.891 123.471 119.600 -0.033 0.000 2.151 118 M HA 0.479 5.361 4.480 0.669 0.000 0.290 118 M C -1.533 174.762 176.300 -0.007 0.000 0.965 118 M CA -0.796 54.525 55.300 0.035 0.000 0.930 118 M CB 1.986 34.640 32.600 0.091 0.000 1.560 118 M HN 0.307 nan 8.290 nan 0.000 0.438 119 V N 5.007 124.922 119.914 0.002 0.000 2.350 119 V HA 0.526 5.048 4.120 0.669 0.000 0.276 119 V C -0.102 175.977 176.094 -0.024 0.000 1.028 119 V CA -0.179 62.100 62.300 -0.034 0.000 0.860 119 V CB 1.181 32.978 31.823 -0.044 0.000 0.990 119 V HN 0.896 nan 8.190 nan 0.000 0.453 120 M N 2.805 122.441 119.600 0.059 0.000 2.716 120 M HA 0.483 5.365 4.480 0.669 0.000 0.307 120 M C 0.060 176.528 176.300 0.281 0.000 1.223 120 M CA -0.659 54.706 55.300 0.107 0.000 0.871 120 M CB 2.245 34.908 32.600 0.105 0.000 1.739 120 M HN 0.715 nan 8.290 nan 0.000 0.475 121 E N 1.536 121.898 120.200 0.270 0.000 2.417 121 E HA -0.052 4.699 4.350 0.669 0.000 0.261 121 E C -1.685 175.121 176.600 0.342 0.000 1.000 121 E CA -0.051 56.557 56.400 0.347 0.000 0.919 121 E CB 0.555 30.385 29.700 0.217 0.000 0.955 121 E HN 0.500 nan 8.360 nan 0.000 0.455 122 Y N 3.710 124.141 120.300 0.220 0.000 2.319 122 Y HA 0.399 5.357 4.550 0.681 0.000 0.328 122 Y C -0.640 175.377 175.900 0.196 0.000 1.133 122 Y CA -0.781 57.430 58.100 0.185 0.000 1.265 122 Y CB 1.202 39.753 38.460 0.153 0.000 1.218 122 Y HN 0.554 nan 8.280 nan 0.000 0.508 123 A N 9.260 131.900 122.820 -0.299 0.000 2.399 123 A HA 0.415 5.136 4.320 0.669 0.000 0.327 123 A C -2.131 175.195 177.584 -0.429 0.000 1.367 123 A CA -1.529 50.363 52.037 -0.243 0.000 0.842 123 A CB 0.287 19.310 19.000 0.040 0.000 1.142 123 A HN 0.679 nan 8.150 nan 0.000 0.495 124 P HA -0.088 nan 4.420 nan 0.000 0.226 124 P C 1.468 178.814 177.300 0.076 0.000 1.153 124 P CA 1.450 64.434 63.100 -0.194 0.000 0.777 124 P CB 0.128 31.819 31.700 -0.015 0.000 0.794 125 G N -0.227 108.597 108.800 0.041 0.000 2.498 125 G HA2 0.162 4.523 3.960 0.669 0.000 0.219 125 G HA3 0.162 4.523 3.960 0.669 0.000 0.219 125 G C 0.901 175.847 174.900 0.077 0.000 1.119 125 G CA 0.579 45.733 45.100 0.090 0.000 0.766 125 G HN 0.647 nan 8.290 nan 0.000 0.552 126 G N -0.598 108.074 108.800 -0.213 0.000 2.698 126 G HA2 -0.146 4.216 3.960 0.669 0.000 0.225 126 G HA3 -0.146 4.216 3.960 0.669 0.000 0.225 126 G C -0.492 174.364 174.900 -0.072 0.000 1.345 126 G CA -0.286 44.462 45.100 -0.587 0.000 0.871 126 G HN 0.497 nan 8.290 nan 0.000 0.540 127 E N -0.413 119.757 120.200 -0.051 0.000 2.313 127 E HA 0.452 5.204 4.350 0.669 0.000 0.272 127 E C 1.703 178.446 176.600 0.238 0.000 1.038 127 E CA -0.193 56.285 56.400 0.131 0.000 0.863 127 E CB 1.202 30.999 29.700 0.162 0.000 1.060 127 E HN 0.566 nan 8.360 nan 0.000 0.402 128 M N 2.763 122.492 119.600 0.215 0.000 2.089 128 M HA -0.232 4.649 4.480 0.669 0.000 0.257 128 M C 1.787 178.231 176.300 0.239 0.000 1.071 128 M CA 1.727 57.161 55.300 0.224 0.000 1.096 128 M CB -0.156 32.489 32.600 0.074 0.000 1.330 128 M HN 0.754 nan 8.290 nan 0.000 0.403 129 F N 0.724 120.709 119.950 0.058 0.000 2.085 129 F HA -0.337 4.588 4.527 0.662 0.000 0.299 129 F C 2.227 178.011 175.800 -0.026 0.000 1.096 129 F CA 2.459 60.467 58.000 0.013 0.000 1.227 129 F CB -0.672 38.339 39.000 0.018 0.000 0.983 129 F HN 0.197 nan 8.300 nan 0.000 0.482 130 S N -0.480 115.258 115.700 0.065 0.000 2.359 130 S HA -0.237 4.634 4.470 0.669 0.000 0.224 130 S C 1.849 176.280 174.600 -0.281 0.000 1.035 130 S CA 1.470 59.578 58.200 -0.153 0.000 1.018 130 S CB -0.713 62.333 63.200 -0.257 0.000 0.876 130 S HN 0.568 nan 8.310 nan 0.000 0.448 131 H N 0.180 119.224 119.070 -0.043 0.000 2.395 131 H HA 0.064 5.021 4.556 0.669 0.000 0.299 131 H C 2.235 177.511 175.328 -0.087 0.000 1.070 131 H CA 1.072 57.086 56.048 -0.057 0.000 1.356 131 H CB -0.535 29.193 29.762 -0.057 0.000 1.401 131 H HN 0.229 nan 8.280 nan 0.000 0.524 132 L N 1.313 122.511 121.223 -0.042 0.000 2.017 132 L HA -0.119 4.622 4.340 0.669 0.000 0.208 132 L C 2.437 179.070 176.870 -0.395 0.000 1.073 132 L CA 1.422 56.002 54.840 -0.434 0.000 0.745 132 L CB -0.284 41.427 42.059 -0.580 0.000 0.894 132 L HN -0.055 nan 8.230 nan 0.000 0.432 133 R N -0.359 119.883 120.500 -0.430 0.000 2.075 133 R HA -0.129 4.612 4.340 0.669 0.000 0.232 133 R C 2.401 178.556 176.300 -0.241 0.000 1.126 133 R CA 1.545 57.407 56.100 -0.398 0.000 0.963 133 R CB -0.776 29.178 30.300 -0.576 0.000 0.858 133 R HN 0.448 nan 8.270 nan 0.000 0.435 134 R N 0.575 120.958 120.500 -0.195 0.000 2.062 134 R HA -0.023 4.719 4.340 0.669 0.000 0.231 134 R C 2.308 178.557 176.300 -0.085 0.000 1.136 134 R CA 1.405 57.436 56.100 -0.115 0.000 0.948 134 R CB -0.255 29.994 30.300 -0.085 0.000 0.845 134 R HN 0.123 nan 8.270 nan 0.000 0.430 135 I N -0.593 119.932 120.570 -0.076 0.000 2.546 135 I HA -0.052 4.520 4.170 0.669 0.000 0.255 135 I C 1.748 177.818 176.117 -0.077 0.000 1.163 135 I CA 1.187 62.461 61.300 -0.044 0.000 1.457 135 I CB 0.083 38.092 38.000 0.016 0.000 1.092 135 I HN 0.697 nan 8.210 nan 0.000 0.434 136 G N 1.345 110.059 108.800 -0.144 0.000 2.850 136 G HA2 -0.226 4.135 3.960 0.669 0.000 0.207 136 G HA3 -0.226 4.135 3.960 0.669 0.000 0.207 136 G C 0.460 175.233 174.900 -0.212 0.000 1.302 136 G CA 0.045 45.059 45.100 -0.144 0.000 0.832 136 G HN 0.477 nan 8.290 nan 0.000 0.543 137 R N -1.106 119.264 120.500 -0.217 0.000 2.712 137 R HA 0.680 5.421 4.340 0.669 0.000 0.272 137 R C -1.595 174.625 176.300 -0.134 0.000 1.032 137 R CA -1.027 54.905 56.100 -0.280 0.000 0.874 137 R CB 0.385 30.593 30.300 -0.154 0.000 1.256 137 R HN 0.247 nan 8.270 nan 0.000 0.468 138 F N 1.142 120.998 119.950 -0.158 0.000 2.422 138 F HA 0.443 5.371 4.527 0.669 0.000 0.333 138 F C 0.977 176.719 175.800 -0.096 0.000 1.095 138 F CA -1.213 56.650 58.000 -0.228 0.000 1.038 138 F CB 1.937 40.700 39.000 -0.395 0.000 1.156 138 F HN 0.743 nan 8.300 nan 0.000 0.483 139 S N 1.207 117.006 115.700 0.165 0.000 2.580 139 S HA 0.079 4.950 4.470 0.669 0.000 0.266 139 S C 0.958 175.618 174.600 0.101 0.000 1.354 139 S CA -0.462 57.791 58.200 0.089 0.000 1.008 139 S CB 0.624 63.854 63.200 0.049 0.000 0.898 139 S HN 0.683 nan 8.310 nan 0.000 0.555 140 E N 1.188 121.427 120.200 0.064 0.000 2.077 140 E HA -0.091 4.660 4.350 0.669 0.000 0.193 140 E C -0.768 175.795 176.600 -0.062 0.000 0.989 140 E CA 1.287 57.747 56.400 0.100 0.000 0.800 140 E CB -1.391 28.390 29.700 0.134 0.000 0.746 140 E HN 0.591 nan 8.360 nan 0.000 0.452 141 P HA -0.164 nan 4.420 nan 0.000 0.216 141 P C 1.164 178.367 177.300 -0.162 0.000 1.153 141 P CA 1.278 64.244 63.100 -0.224 0.000 0.848 141 P CB -0.080 31.497 31.700 -0.205 0.000 0.787 142 H N -0.393 118.537 119.070 -0.233 0.000 2.293 142 H HA -0.117 4.835 4.556 0.661 0.000 0.300 142 H C 1.921 177.088 175.328 -0.268 0.000 1.082 142 H CA 1.331 57.166 56.048 -0.354 0.000 1.308 142 H CB -0.260 29.305 29.762 -0.327 0.000 1.375 142 H HN -0.025 nan 8.280 nan 0.000 0.495 143 A N 1.085 123.997 122.820 0.153 0.000 1.883 143 A HA -0.256 4.466 4.320 0.669 0.000 0.217 143 A C 2.372 180.125 177.584 0.282 0.000 1.186 143 A CA 1.876 54.096 52.037 0.305 0.000 0.624 143 A CB -0.775 18.430 19.000 0.342 0.000 0.822 143 A HN 0.545 nan 8.150 nan 0.000 0.444 144 R N -1.603 118.940 120.500 0.072 0.000 2.096 144 R HA -0.159 4.582 4.340 0.669 0.000 0.235 144 R C 1.945 178.216 176.300 -0.048 0.000 1.127 144 R CA 1.850 57.817 56.100 -0.223 0.000 0.968 144 R CB -0.495 29.247 30.300 -0.930 0.000 0.861 144 R HN 0.521 nan 8.270 nan 0.000 0.440 145 F N 0.376 120.164 119.950 -0.270 0.000 2.075 145 F HA -0.233 4.717 4.527 0.704 0.000 0.297 145 F C 1.393 177.061 175.800 -0.220 0.000 1.113 145 F CA 1.471 59.269 58.000 -0.336 0.000 1.218 145 F CB -0.433 38.253 39.000 -0.523 0.000 0.984 145 F HN -0.015 nan 8.300 nan 0.000 0.472 146 Y N 0.795 121.064 120.300 -0.051 0.000 2.145 146 Y HA -0.132 4.808 4.550 0.650 0.000 0.286 146 Y C 2.729 178.581 175.900 -0.079 0.000 1.145 146 Y CA 0.830 58.843 58.100 -0.146 0.000 1.148 146 Y CB -1.720 36.785 38.460 0.074 0.000 0.981 146 Y HN 0.191 nan 8.280 nan 0.000 0.507 147 A N 0.223 123.211 122.820 0.281 0.000 1.940 147 A HA -0.160 4.562 4.320 0.669 0.000 0.219 147 A C 2.533 180.324 177.584 0.346 0.000 1.176 147 A CA 2.054 54.312 52.037 0.368 0.000 0.631 147 A CB -1.274 18.080 19.000 0.590 0.000 0.814 147 A HN 0.414 nan 8.150 nan 0.000 0.446 148 A N -0.627 122.354 122.820 0.269 0.000 1.917 148 A HA -0.273 4.449 4.320 0.669 0.000 0.219 148 A C 2.110 179.772 177.584 0.130 0.000 1.182 148 A CA 1.883 54.004 52.037 0.140 0.000 0.633 148 A CB -0.607 18.229 19.000 -0.273 0.000 0.819 148 A HN 0.679 nan 8.150 nan 0.000 0.448 149 Q N -0.841 118.848 119.800 -0.185 0.000 2.172 149 Q HA -0.059 4.683 4.340 0.669 0.000 0.200 149 Q C 1.921 177.855 176.000 -0.109 0.000 0.964 149 Q CA 1.049 56.599 55.803 -0.421 0.000 0.855 149 Q CB -0.179 27.962 28.738 -0.993 0.000 0.918 149 Q HN 0.610 nan 8.270 nan 0.000 0.444 150 I N 0.006 120.518 120.570 -0.096 0.000 2.252 150 I HA -0.186 4.385 4.170 0.669 0.000 0.245 150 I C 2.245 178.230 176.117 -0.220 0.000 1.102 150 I CA 0.996 62.144 61.300 -0.253 0.000 1.385 150 I CB -1.084 36.744 38.000 -0.287 0.000 1.064 150 I HN 0.052 nan 8.210 nan 0.000 0.414 151 V N 1.164 121.138 119.914 0.101 0.000 2.287 151 V HA -0.261 4.260 4.120 0.669 0.000 0.248 151 V C 2.627 178.862 176.094 0.235 0.000 1.053 151 V CA 1.574 64.035 62.300 0.267 0.000 1.027 151 V CB -0.567 31.384 31.823 0.213 0.000 0.646 151 V HN 0.327 nan 8.190 nan 0.000 0.447 152 L N -0.479 120.913 121.223 0.282 0.000 2.093 152 L HA -0.143 4.598 4.340 0.669 0.000 0.208 152 L C 2.593 179.641 176.870 0.297 0.000 1.085 152 L CA 1.800 56.862 54.840 0.370 0.000 0.755 152 L CB -0.867 41.587 42.059 0.659 0.000 0.904 152 L HN 0.360 nan 8.230 nan 0.000 0.435 153 T N -0.519 114.202 114.554 0.278 0.000 2.821 153 T HA -0.099 4.652 4.350 0.669 0.000 0.267 153 T C 1.645 176.392 174.700 0.078 0.000 1.046 153 T CA 1.043 63.216 62.100 0.123 0.000 1.139 153 T CB -0.143 68.849 68.868 0.207 0.000 0.871 153 T HN 0.067 nan 8.240 nan 0.000 0.454 154 F N 1.493 121.339 119.950 -0.173 0.000 2.187 154 F HA 0.151 5.092 4.527 0.690 0.000 0.295 154 F C 2.426 177.952 175.800 -0.456 0.000 1.091 154 F CA 0.040 57.698 58.000 -0.569 0.000 1.308 154 F CB -1.028 37.401 39.000 -0.951 0.000 1.030 154 F HN 0.256 nan 8.300 nan 0.000 0.487 155 E N -0.338 119.950 120.200 0.147 0.000 2.065 155 E HA -0.341 4.411 4.350 0.669 0.000 0.201 155 E C 2.304 178.937 176.600 0.054 0.000 1.016 155 E CA 1.894 58.391 56.400 0.161 0.000 0.818 155 E CB -0.603 29.187 29.700 0.151 0.000 0.749 155 E HN 0.394 nan 8.360 nan 0.000 0.453 156 Y N 1.086 121.280 120.300 -0.177 0.000 2.030 156 Y HA -0.270 4.697 4.550 0.696 0.000 0.274 156 Y C 2.092 177.856 175.900 -0.227 0.000 1.153 156 Y CA 2.216 60.134 58.100 -0.303 0.000 1.115 156 Y CB -0.519 37.411 38.460 -0.882 0.000 0.969 156 Y HN 0.057 nan 8.280 nan 0.000 0.488 157 L N -0.792 120.315 121.223 -0.195 0.000 2.012 157 L HA -0.297 4.444 4.340 0.669 0.000 0.210 157 L C 2.513 179.278 176.870 -0.175 0.000 1.073 157 L CA 1.605 56.310 54.840 -0.226 0.000 0.748 157 L CB -0.870 41.194 42.059 0.008 0.000 0.891 157 L HN 0.344 nan 8.230 nan 0.000 0.431 158 H N -0.530 118.430 119.070 -0.184 0.000 2.456 158 H HA -0.107 4.856 4.556 0.679 0.000 0.296 158 H C 2.588 177.808 175.328 -0.181 0.000 1.079 158 H CA 1.312 57.265 56.048 -0.158 0.000 1.322 158 H CB -0.453 29.288 29.762 -0.035 0.000 1.388 158 H HN 0.407 nan 8.280 nan 0.000 0.538 159 S N 0.134 115.778 115.700 -0.092 0.000 2.447 159 S HA -0.039 4.832 4.470 0.669 0.000 0.233 159 S C 1.753 176.186 174.600 -0.279 0.000 1.006 159 S CA 0.556 58.661 58.200 -0.157 0.000 0.957 159 S CB -0.424 62.683 63.200 -0.154 0.000 0.773 159 S HN 0.341 nan 8.310 nan 0.000 0.507 160 L N 1.136 122.092 121.223 -0.446 0.000 2.611 160 L HA 0.252 4.993 4.340 0.669 0.000 0.229 160 L C -0.132 176.445 176.870 -0.488 0.000 1.137 160 L CA 0.035 54.496 54.840 -0.630 0.000 0.901 160 L CB -0.450 40.892 42.059 -1.195 0.000 1.098 160 L HN 0.149 nan 8.230 nan 0.000 0.456 161 D N -0.006 120.209 120.400 -0.307 0.000 3.068 161 D HA -0.146 4.895 4.640 0.669 0.000 0.218 161 D C -0.136 176.029 176.300 -0.225 0.000 1.145 161 D CA 0.726 54.585 54.000 -0.234 0.000 0.896 161 D CB -1.424 39.248 40.800 -0.212 0.000 1.105 161 D HN 0.268 nan 8.370 nan 0.000 0.423 162 L N 0.818 121.910 121.223 -0.217 0.000 2.309 162 L HA 0.544 5.285 4.340 0.669 0.000 0.282 162 L C 0.826 177.662 176.870 -0.056 0.000 1.036 162 L CA -0.715 54.050 54.840 -0.124 0.000 0.806 162 L CB 1.540 43.537 42.059 -0.104 0.000 1.220 162 L HN -0.116 nan 8.230 nan 0.000 0.429 163 I N 1.565 122.098 120.570 -0.062 0.000 2.412 163 I HA 0.146 4.718 4.170 0.669 0.000 0.296 163 I C 0.059 176.158 176.117 -0.030 0.000 0.987 163 I CA -0.583 60.667 61.300 -0.084 0.000 1.180 163 I CB 1.798 39.732 38.000 -0.109 0.000 1.340 163 I HN 0.631 nan 8.210 nan 0.000 0.455 164 Y N 6.096 126.264 120.300 -0.221 0.000 2.205 164 Y HA 0.094 5.067 4.550 0.705 0.000 0.292 164 Y C 1.424 177.240 175.900 -0.139 0.000 1.119 164 Y CA 0.906 58.850 58.100 -0.259 0.000 1.117 164 Y CB 0.255 38.539 38.460 -0.294 0.000 1.037 164 Y HN 0.576 nan 8.280 nan 0.000 0.510 165 R N -0.131 120.156 120.500 -0.355 0.000 3.919 165 R HA -0.200 4.541 4.340 0.669 0.000 0.412 165 R C -0.803 175.332 176.300 -0.275 0.000 1.102 165 R CA 1.011 56.958 56.100 -0.256 0.000 1.082 165 R CB -2.152 28.060 30.300 -0.147 0.000 1.671 165 R HN 0.412 nan 8.270 nan 0.000 0.540 166 D N 0.293 120.342 120.400 -0.586 0.000 3.216 166 D HA 0.139 5.180 4.640 0.669 0.000 0.348 166 D C -0.982 175.299 176.300 -0.033 0.000 1.407 166 D CA -0.433 53.410 54.000 -0.262 0.000 0.744 166 D CB 0.372 41.048 40.800 -0.206 0.000 1.264 166 D HN 0.041 nan 8.370 nan 0.000 0.543 167 L N 2.271 123.631 121.223 0.227 0.000 2.462 167 L HA 0.310 5.051 4.340 0.669 0.000 0.272 167 L C -0.012 176.768 176.870 -0.151 0.000 1.166 167 L CA 0.915 55.958 54.840 0.338 0.000 0.880 167 L CB -0.146 42.213 42.059 0.500 0.000 1.142 167 L HN 0.247 nan 8.230 nan 0.000 0.473 168 K N 2.914 123.214 120.400 -0.167 0.000 2.685 168 K HA 0.419 5.140 4.320 0.669 0.000 0.290 168 K C -2.842 173.719 176.600 -0.066 0.000 1.018 168 K CA -1.374 54.648 56.287 -0.441 0.000 0.860 168 K CB 0.632 32.781 32.500 -0.585 0.000 1.498 168 K HN 0.040 nan 8.250 nan 0.000 0.390 169 P HA -0.133 nan 4.420 nan 0.000 0.218 169 P C 0.340 177.744 177.300 0.173 0.000 1.149 169 P CA 1.289 64.479 63.100 0.150 0.000 0.817 169 P CB 0.142 31.985 31.700 0.238 0.000 0.785 170 E N -0.814 119.454 120.200 0.114 0.000 2.267 170 E HA -0.129 4.622 4.350 0.669 0.000 0.197 170 E C 0.937 177.569 176.600 0.053 0.000 0.998 170 E CA 0.884 57.287 56.400 0.005 0.000 0.830 170 E CB -0.638 28.952 29.700 -0.183 0.000 0.751 170 E HN 0.262 nan 8.360 nan 0.000 0.491 171 N N -0.270 118.476 118.700 0.077 0.000 2.214 171 N HA 0.150 5.291 4.740 0.669 0.000 0.214 171 N C -0.816 174.784 175.510 0.152 0.000 1.132 171 N CA 0.128 53.258 53.050 0.132 0.000 0.856 171 N CB 0.653 39.246 38.487 0.177 0.000 1.020 171 N HN 0.075 nan 8.380 nan 0.000 0.509 172 L N 1.138 122.433 121.223 0.120 0.000 2.342 172 L HA 0.466 5.207 4.340 0.669 0.000 0.276 172 L C -0.422 176.508 176.870 0.100 0.000 0.997 172 L CA -0.558 54.338 54.840 0.093 0.000 0.838 172 L CB 1.290 43.368 42.059 0.031 0.000 1.224 172 L HN -0.187 nan 8.230 nan 0.000 0.416 173 M N 4.169 123.845 119.600 0.126 0.000 2.274 173 M HA 0.415 5.296 4.480 0.669 0.000 0.344 173 M C -0.178 176.189 176.300 0.112 0.000 1.161 173 M CA -0.634 54.749 55.300 0.138 0.000 1.126 173 M CB 1.485 34.186 32.600 0.169 0.000 1.522 173 M HN 0.270 nan 8.290 nan 0.000 0.461 174 I N 2.876 123.516 120.570 0.117 0.000 2.315 174 I HA 0.172 4.743 4.170 0.669 0.000 0.291 174 I C 0.306 176.494 176.117 0.118 0.000 1.006 174 I CA -0.810 60.561 61.300 0.118 0.000 1.265 174 I CB 0.406 38.474 38.000 0.113 0.000 1.387 174 I HN 0.606 nan 8.210 nan 0.000 0.475 175 D N 4.949 125.434 120.400 0.142 0.000 2.447 175 D HA 0.038 5.079 4.640 0.669 0.000 0.265 175 D C 0.640 176.993 176.300 0.089 0.000 1.250 175 D CA -0.375 53.695 54.000 0.117 0.000 1.046 175 D CB 0.756 41.639 40.800 0.139 0.000 1.095 175 D HN 0.523 nan 8.370 nan 0.000 0.555 176 Q N -1.368 118.468 119.800 0.060 0.000 2.297 176 Q HA -0.123 4.618 4.340 0.669 0.000 0.204 176 Q C 1.477 177.470 176.000 -0.011 0.000 0.962 176 Q CA 0.933 56.742 55.803 0.011 0.000 0.879 176 Q CB 0.079 28.790 28.738 -0.045 0.000 0.947 176 Q HN 0.506 nan 8.270 nan 0.000 0.462 177 Q N -1.287 118.549 119.800 0.061 0.000 2.444 177 Q HA 0.063 4.805 4.340 0.669 0.000 0.206 177 Q C 0.687 176.812 176.000 0.209 0.000 0.948 177 Q CA 0.448 56.330 55.803 0.131 0.000 0.946 177 Q CB 0.609 29.468 28.738 0.201 0.000 1.027 177 Q HN 0.561 nan 8.270 nan 0.000 0.513 178 G N 0.531 109.412 108.800 0.136 0.000 2.155 178 G HA2 -0.302 4.059 3.960 0.669 0.000 0.257 178 G HA3 -0.302 4.059 3.960 0.669 0.000 0.257 178 G C -0.293 174.766 174.900 0.265 0.000 0.983 178 G CA 0.120 45.287 45.100 0.112 0.000 0.676 178 G HN 0.300 nan 8.290 nan 0.000 0.528 179 Y N 0.246 120.697 120.300 0.253 0.000 2.374 179 Y HA 0.653 5.553 4.550 0.584 0.000 0.322 179 Y C 1.449 177.464 175.900 0.192 0.000 1.275 179 Y CA -0.627 57.627 58.100 0.257 0.000 1.307 179 Y CB 0.700 39.295 38.460 0.225 0.000 1.282 179 Y HN 0.320 nan 8.280 nan 0.000 0.509 180 I N 0.150 120.871 120.570 0.251 0.000 2.566 180 I HA 0.525 5.097 4.170 0.669 0.000 0.303 180 I C -0.876 175.391 176.117 0.250 0.000 0.983 180 I CA -1.202 60.197 61.300 0.165 0.000 1.235 180 I CB 1.409 39.416 38.000 0.011 0.000 1.386 180 I HN 0.255 nan 8.210 nan 0.000 0.494 181 K N 4.627 125.144 120.400 0.196 0.000 2.358 181 K HA 0.463 5.185 4.320 0.669 0.000 0.260 181 K C -0.861 175.851 176.600 0.187 0.000 0.956 181 K CA -0.798 55.614 56.287 0.207 0.000 0.834 181 K CB 2.573 35.181 32.500 0.180 0.000 1.102 181 K HN 0.485 nan 8.250 nan 0.000 0.431 182 V N 3.192 123.228 119.914 0.204 0.000 2.555 182 V HA 0.150 4.671 4.120 0.669 0.000 0.286 182 V C 1.049 177.334 176.094 0.318 0.000 1.044 182 V CA -0.091 62.322 62.300 0.189 0.000 1.026 182 V CB 0.786 32.655 31.823 0.076 0.000 0.981 182 V HN 0.963 nan 8.190 nan 0.000 0.480 183 T N 0.208 114.960 114.554 0.330 0.000 2.804 183 T HA 0.541 5.292 4.350 0.669 0.000 0.272 183 T C -0.410 174.595 174.700 0.508 0.000 0.986 183 T CA -0.477 61.850 62.100 0.379 0.000 0.999 183 T CB 1.174 70.194 68.868 0.254 0.000 1.307 183 T HN 0.624 nan 8.240 nan 0.000 0.586 184 D N -0.081 120.568 120.400 0.414 0.000 3.357 184 D HA -0.123 4.918 4.640 0.669 0.000 0.238 184 D C -0.852 175.670 176.300 0.369 0.000 1.126 184 D CA 0.341 54.521 54.000 0.299 0.000 0.984 184 D CB -1.370 39.514 40.800 0.140 0.000 0.925 184 D HN 0.450 nan 8.370 nan 0.000 0.414 185 F N 0.103 120.157 119.950 0.173 0.000 2.660 185 F HA 0.321 5.232 4.527 0.641 0.000 0.297 185 F C 2.224 178.053 175.800 0.048 0.000 1.132 185 F CA 0.149 58.262 58.000 0.189 0.000 1.372 185 F CB 0.229 39.377 39.000 0.246 0.000 1.003 185 F HN 0.379 nan 8.300 nan 0.000 0.524 186 G N -0.302 108.510 108.800 0.020 0.000 2.485 186 G HA2 -0.276 4.085 3.960 0.669 0.000 0.221 186 G HA3 -0.276 4.085 3.960 0.669 0.000 0.221 186 G C 1.204 175.963 174.900 -0.235 0.000 1.115 186 G CA 0.857 45.873 45.100 -0.140 0.000 0.751 186 G HN 0.292 nan 8.290 nan 0.000 0.567 187 F N 0.924 120.798 119.950 -0.126 0.000 2.678 187 F HA 0.584 5.513 4.527 0.669 0.000 0.305 187 F C 1.470 177.150 175.800 -0.201 0.000 1.090 187 F CA -1.267 56.559 58.000 -0.291 0.000 1.272 187 F CB -0.224 38.587 39.000 -0.314 0.000 1.060 187 F HN 0.146 nan 8.300 nan 0.000 0.576 188 A N 1.468 124.320 122.820 0.052 0.000 2.462 188 A HA 0.403 5.124 4.320 0.669 0.000 0.243 188 A C 0.348 178.041 177.584 0.181 0.000 1.076 188 A CA 0.071 52.166 52.037 0.097 0.000 0.773 188 A CB 0.193 19.329 19.000 0.227 0.000 1.010 188 A HN 0.286 nan 8.150 nan 0.000 0.493 189 K N 1.552 122.034 120.400 0.138 0.000 2.525 189 K HA 0.373 5.095 4.320 0.669 0.000 0.254 189 K C -0.876 175.772 176.600 0.080 0.000 0.934 189 K CA -0.626 55.753 56.287 0.153 0.000 0.802 189 K CB 1.576 34.147 32.500 0.118 0.000 1.295 189 K HN 0.761 nan 8.250 nan 0.000 0.433 190 R N 3.336 123.894 120.500 0.096 0.000 2.205 190 R HA 0.343 5.084 4.340 0.669 0.000 0.342 190 R C -1.456 174.833 176.300 -0.019 0.000 1.058 190 R CA -0.341 55.721 56.100 -0.063 0.000 0.904 190 R CB 0.952 31.053 30.300 -0.332 0.000 1.089 190 R HN 0.326 nan 8.270 nan 0.000 0.471 191 V N 5.210 125.081 119.914 -0.072 0.000 2.668 191 V HA 0.248 4.769 4.120 0.669 0.000 0.304 191 V C -0.144 175.885 176.094 -0.109 0.000 1.071 191 V CA -0.615 61.642 62.300 -0.070 0.000 0.894 191 V CB 2.065 33.833 31.823 -0.093 0.000 1.008 191 V HN 0.878 nan 8.190 nan 0.000 0.425 192 K N 3.436 123.786 120.400 -0.084 0.000 2.211 192 K HA 0.257 4.978 4.320 0.669 0.000 0.201 192 K C 1.057 177.595 176.600 -0.103 0.000 1.052 192 K CA 0.978 57.212 56.287 -0.089 0.000 0.973 192 K CB 0.507 32.973 32.500 -0.057 0.000 0.766 192 K HN 0.821 nan 8.250 nan 0.000 0.466 193 G N 1.422 110.156 108.800 -0.110 0.000 2.773 193 G HA2 0.158 4.520 3.960 0.669 0.000 0.186 193 G HA3 0.158 4.520 3.960 0.669 0.000 0.186 193 G C -0.527 174.216 174.900 -0.262 0.000 1.411 193 G CA -0.547 44.468 45.100 -0.142 0.000 1.054 193 G HN 0.169 nan 8.290 nan 0.000 0.579 194 R N -1.346 118.928 120.500 -0.376 0.000 2.528 194 R HA 0.648 5.389 4.340 0.669 0.000 0.271 194 R C -0.763 174.885 176.300 -1.086 0.000 1.056 194 R CA -0.362 55.322 56.100 -0.693 0.000 1.117 194 R CB 1.069 30.940 30.300 -0.715 0.000 1.085 194 R HN 0.387 nan 8.270 nan 0.000 0.530 195 T N -0.038 113.737 114.554 -1.298 0.000 2.887 195 T HA 0.554 5.305 4.350 0.669 0.000 0.292 195 T C -1.350 172.514 174.700 -1.394 0.000 1.087 195 T CA -0.675 60.732 62.100 -1.155 0.000 1.009 195 T CB 1.046 69.553 68.868 -0.602 0.000 1.203 195 T HN 0.584 nan 8.240 nan 0.000 0.518 199 C N 1.446 120.576 119.300 -0.283 0.000 3.288 199 C HA 1.094 5.956 4.460 0.669 0.000 0.318 199 C C 0.444 175.133 174.990 -0.502 0.000 1.356 199 C CA 0.057 58.716 59.018 -0.597 0.000 1.359 199 C CB 1.134 28.125 27.740 -1.250 0.000 1.688 199 C HN 2.313 nan 8.230 nan 0.000 0.467 200 G N 0.792 109.326 108.800 -0.443 0.000 2.278 200 G HA2 0.467 4.828 3.960 0.669 0.000 0.265 200 G HA3 0.467 4.828 3.960 0.669 0.000 0.265 200 G C -1.020 173.924 174.900 0.073 0.000 1.329 200 G CA 0.042 45.079 45.100 -0.105 0.000 1.017 200 G HN 1.316 nan 8.290 nan 0.000 0.472 201 T N 2.279 116.914 114.554 0.136 0.000 2.848 201 T HA 0.603 5.354 4.350 0.669 0.000 0.285 201 T C -1.655 173.207 174.700 0.271 0.000 0.995 201 T CA -0.731 61.486 62.100 0.196 0.000 0.970 201 T CB 2.559 71.534 68.868 0.178 0.000 0.976 201 T HN 0.246 nan 8.240 nan 0.000 0.441 202 P HA -0.154 nan 4.420 nan 0.000 0.215 202 P C 1.206 178.711 177.300 0.341 0.000 1.163 202 P CA 1.214 64.531 63.100 0.360 0.000 0.894 202 P CB 0.240 32.076 31.700 0.227 0.000 0.791 203 E N -2.411 117.988 120.200 0.331 0.000 2.273 203 E HA -0.184 4.567 4.350 0.669 0.000 0.198 203 E C 1.196 177.939 176.600 0.238 0.000 1.002 203 E CA 1.144 57.727 56.400 0.305 0.000 0.828 203 E CB -0.662 29.231 29.700 0.322 0.000 0.747 203 E HN 0.469 nan 8.360 nan 0.000 0.491 204 Y N -0.749 119.717 120.300 0.278 0.000 2.467 204 Y HA 0.256 5.210 4.550 0.673 0.000 0.250 204 Y C 0.157 176.236 175.900 0.298 0.000 1.155 204 Y CA -0.314 57.974 58.100 0.313 0.000 1.249 204 Y CB 0.503 39.109 38.460 0.243 0.000 1.146 204 Y HN -0.117 nan 8.280 nan 0.000 0.524 205 L N 0.950 122.321 121.223 0.248 0.000 2.367 205 L HA 0.366 5.107 4.340 0.669 0.000 0.275 205 L C 0.743 177.424 176.870 -0.315 0.000 1.129 205 L CA -0.743 54.076 54.840 -0.034 0.000 0.839 205 L CB 0.561 42.548 42.059 -0.121 0.000 1.133 205 L HN 0.086 nan 8.230 nan 0.000 0.453 206 A N 5.724 128.178 122.820 -0.610 0.000 2.466 206 A HA 0.259 4.981 4.320 0.669 0.000 0.238 206 A C -1.522 175.525 177.584 -0.895 0.000 1.074 206 A CA -0.978 50.324 52.037 -1.225 0.000 0.774 206 A CB -0.085 18.436 19.000 -0.797 0.000 1.015 206 A HN 0.622 nan 8.150 nan 0.000 0.498 207 P HA -0.153 nan 4.420 nan 0.000 0.216 207 P C 0.858 177.916 177.300 -0.403 0.000 1.150 207 P CA 1.568 64.317 63.100 -0.584 0.000 0.837 207 P CB 0.087 31.476 31.700 -0.519 0.000 0.786 208 E N -0.382 119.594 120.200 -0.373 0.000 2.114 208 E HA -0.197 4.555 4.350 0.669 0.000 0.199 208 E C 1.997 178.454 176.600 -0.238 0.000 1.008 208 E CA 1.223 57.482 56.400 -0.234 0.000 0.810 208 E CB -1.070 28.521 29.700 -0.182 0.000 0.739 208 E HN 0.292 nan 8.360 nan 0.000 0.456 209 I N 0.163 120.487 120.570 -0.410 0.000 2.163 209 I HA -0.232 4.339 4.170 0.669 0.000 0.240 209 I C 2.226 178.158 176.117 -0.308 0.000 1.081 209 I CA 0.979 62.023 61.300 -0.426 0.000 1.353 209 I CB -0.274 37.354 38.000 -0.621 0.000 1.054 209 I HN 0.064 nan 8.210 nan 0.000 0.407 210 I N 0.593 120.936 120.570 -0.377 0.000 2.264 210 I HA -0.285 4.287 4.170 0.669 0.000 0.248 210 I C 1.904 177.868 176.117 -0.254 0.000 1.111 210 I CA 1.521 62.580 61.300 -0.401 0.000 1.382 210 I CB -0.165 37.575 38.000 -0.433 0.000 1.060 210 I HN 0.210 nan 8.210 nan 0.000 0.418 211 L N -0.548 120.558 121.223 -0.194 0.000 2.629 211 L HA 0.137 4.878 4.340 0.669 0.000 0.230 211 L C 1.123 177.956 176.870 -0.061 0.000 1.151 211 L CA -0.051 54.718 54.840 -0.117 0.000 0.924 211 L CB -0.043 41.951 42.059 -0.109 0.000 1.137 211 L HN 0.172 nan 8.230 nan 0.000 0.457 212 S N 0.445 116.115 115.700 -0.050 0.000 3.698 212 S HA -0.153 4.719 4.470 0.669 0.000 0.338 212 S C 0.416 175.076 174.600 0.100 0.000 1.089 212 S CA 0.763 58.981 58.200 0.030 0.000 0.991 212 S CB -0.871 62.334 63.200 0.009 0.000 0.909 212 S HN 0.495 nan 8.310 nan 0.000 0.485 213 K N 0.505 120.960 120.400 0.092 0.000 2.090 213 K HA 0.552 5.273 4.320 0.669 0.000 0.249 213 K C 0.943 177.627 176.600 0.141 0.000 0.995 213 K CA -0.288 56.073 56.287 0.123 0.000 0.914 213 K CB 0.507 33.033 32.500 0.044 0.000 1.057 213 K HN 0.257 nan 8.250 nan 0.000 0.462 214 G N 1.130 109.952 108.800 0.037 0.000 2.398 214 G HA2 0.243 4.604 3.960 0.669 0.000 0.246 214 G HA3 0.243 4.604 3.960 0.669 0.000 0.246 214 G C -0.741 173.951 174.900 -0.346 0.000 1.289 214 G CA 0.033 44.789 45.100 -0.574 0.000 0.869 214 G HN 0.603 nan 8.290 nan 0.000 0.543 215 Y N 0.524 120.543 120.300 -0.469 0.000 2.705 215 Y HA 0.782 5.732 4.550 0.667 0.000 0.332 215 Y C -0.224 175.488 175.900 -0.313 0.000 1.157 215 Y CA -1.456 56.460 58.100 -0.307 0.000 1.091 215 Y CB 1.448 39.763 38.460 -0.242 0.000 1.301 215 Y HN 0.650 nan 8.280 nan 0.000 0.488 216 N N -1.219 117.490 118.700 0.015 0.000 3.479 216 N HA 0.290 5.432 4.740 0.669 0.000 0.336 216 N C -0.436 175.047 175.510 -0.045 0.000 1.623 216 N CA -0.987 52.005 53.050 -0.097 0.000 0.759 216 N CB 0.723 39.130 38.487 -0.134 0.000 2.016 216 N HN 0.626 nan 8.380 nan 0.000 0.637 217 K N -0.580 119.705 120.400 -0.192 0.000 2.360 217 K HA 0.035 4.756 4.320 0.669 0.000 0.201 217 K C 1.509 177.985 176.600 -0.207 0.000 1.046 217 K CA 1.158 57.207 56.287 -0.397 0.000 0.945 217 K CB -0.443 31.547 32.500 -0.849 0.000 0.750 217 K HN 0.556 nan 8.250 nan 0.000 0.464 218 A N 1.287 124.134 122.820 0.044 0.000 2.076 218 A HA -0.140 4.581 4.320 0.669 0.000 0.220 218 A C 2.289 180.005 177.584 0.220 0.000 1.160 218 A CA 1.686 53.884 52.037 0.268 0.000 0.653 218 A CB -0.753 18.377 19.000 0.218 0.000 0.801 218 A HN 0.239 nan 8.150 nan 0.000 0.455 219 V N -2.545 117.403 119.914 0.057 0.000 2.667 219 V HA -0.153 4.368 4.120 0.669 0.000 0.252 219 V C 1.633 177.776 176.094 0.081 0.000 1.065 219 V CA 2.170 64.480 62.300 0.016 0.000 1.083 219 V CB -0.700 30.997 31.823 -0.210 0.000 0.692 219 V HN 0.353 nan 8.190 nan 0.000 0.468 220 D N 0.068 120.413 120.400 -0.090 0.000 2.144 220 D HA -0.102 4.939 4.640 0.669 0.000 0.200 220 D C 1.821 178.142 176.300 0.034 0.000 0.978 220 D CA 1.662 55.517 54.000 -0.242 0.000 0.833 220 D CB -0.282 39.958 40.800 -0.933 0.000 0.961 220 D HN 0.721 nan 8.370 nan 0.000 0.470 221 W N 0.518 122.024 121.300 0.342 0.000 2.388 221 W HA -0.088 4.973 4.660 0.668 0.000 0.294 221 W C 2.409 179.150 176.519 0.371 0.000 1.212 221 W CA -0.181 57.397 57.345 0.389 0.000 1.271 221 W CB -0.490 29.167 29.460 0.328 0.000 1.126 221 W HN 0.059 nan 8.180 nan 0.000 0.535 222 W N 1.588 123.112 121.300 0.374 0.000 2.335 222 W HA -0.255 4.805 4.660 0.667 0.000 0.311 222 W C 2.074 178.752 176.519 0.265 0.000 1.213 222 W CA 2.617 60.118 57.345 0.260 0.000 1.274 222 W CB -0.946 28.606 29.460 0.154 0.000 1.148 222 W HN -0.079 nan 8.180 nan 0.000 0.498 223 A N 1.024 124.189 122.820 0.576 0.000 1.908 223 A HA -0.234 4.487 4.320 0.669 0.000 0.218 223 A C 2.003 179.878 177.584 0.486 0.000 1.181 223 A CA 1.862 54.236 52.037 0.561 0.000 0.627 223 A CB -1.264 18.064 19.000 0.547 0.000 0.818 223 A HN 0.343 nan 8.150 nan 0.000 0.445 224 L N 0.280 121.796 121.223 0.488 0.000 2.043 224 L HA -0.130 4.612 4.340 0.669 0.000 0.212 224 L C 2.398 179.434 176.870 0.277 0.000 1.075 224 L CA 2.410 57.504 54.840 0.424 0.000 0.752 224 L CB -1.096 41.296 42.059 0.555 0.000 0.891 224 L HN 0.324 nan 8.230 nan 0.000 0.432 225 G N -1.275 107.625 108.800 0.167 0.000 2.446 225 G HA2 -0.220 4.142 3.960 0.669 0.000 0.217 225 G HA3 -0.220 4.142 3.960 0.669 0.000 0.217 225 G C 1.528 176.396 174.900 -0.055 0.000 1.168 225 G CA 1.190 46.280 45.100 -0.017 0.000 0.771 225 G HN 0.359 nan 8.290 nan 0.000 0.551 226 V N 0.773 120.611 119.914 -0.126 0.000 2.287 226 V HA -0.166 4.355 4.120 0.669 0.000 0.248 226 V C 2.690 178.798 176.094 0.022 0.000 1.053 226 V CA 1.725 63.892 62.300 -0.222 0.000 1.027 226 V CB -0.640 30.846 31.823 -0.562 0.000 0.646 226 V HN 0.339 nan 8.190 nan 0.000 0.447 227 L N -0.194 121.212 121.223 0.306 0.000 2.017 227 L HA -0.146 4.596 4.340 0.669 0.000 0.208 227 L C 2.218 179.235 176.870 0.246 0.000 1.073 227 L CA 1.892 56.977 54.840 0.408 0.000 0.745 227 L CB -0.430 41.879 42.059 0.417 0.000 0.894 227 L HN 0.199 nan 8.230 nan 0.000 0.432 228 I N -1.772 118.902 120.570 0.174 0.000 2.163 228 I HA -0.369 4.202 4.170 0.669 0.000 0.243 228 I C 2.373 178.497 176.117 0.012 0.000 1.085 228 I CA 1.790 63.125 61.300 0.060 0.000 1.347 228 I CB -0.533 37.406 38.000 -0.100 0.000 1.044 228 I HN 0.343 nan 8.210 nan 0.000 0.408 229 Y N 1.602 121.864 120.300 -0.063 0.000 2.053 229 Y HA -0.358 4.592 4.550 0.666 0.000 0.277 229 Y C 2.634 178.554 175.900 0.033 0.000 1.159 229 Y CA 2.305 60.425 58.100 0.033 0.000 1.125 229 Y CB -0.431 38.037 38.460 0.013 0.000 0.969 229 Y HN 0.179 nan 8.280 nan 0.000 0.492 230 E N -0.394 119.992 120.200 0.310 0.000 2.058 230 E HA -0.267 4.485 4.350 0.669 0.000 0.194 230 E C 2.237 178.828 176.600 -0.016 0.000 0.997 230 E CA 1.789 58.284 56.400 0.158 0.000 0.801 230 E CB -0.261 29.557 29.700 0.197 0.000 0.746 230 E HN 0.559 nan 8.360 nan 0.000 0.450 231 M N -0.145 119.464 119.600 0.015 0.000 2.108 231 M HA -0.188 4.694 4.480 0.669 0.000 0.261 231 M C 2.334 178.568 176.300 -0.111 0.000 1.066 231 M CA 1.715 56.968 55.300 -0.079 0.000 1.107 231 M CB -0.106 32.619 32.600 0.208 0.000 1.356 231 M HN 0.223 nan 8.290 nan 0.000 0.406 232 A N -0.653 122.127 122.820 -0.067 0.000 1.984 232 A HA 0.287 5.008 4.320 0.669 0.000 0.214 232 A C 2.212 179.860 177.584 0.108 0.000 1.173 232 A CA 1.110 53.108 52.037 -0.066 0.000 0.673 232 A CB -0.442 18.331 19.000 -0.378 0.000 0.830 232 A HN 0.445 nan 8.150 nan 0.000 0.453 233 A N -1.846 120.980 122.820 0.009 0.000 1.943 233 A HA 0.403 5.125 4.320 0.669 0.000 0.213 233 A C 2.007 179.361 177.584 -0.385 0.000 1.181 233 A CA 1.524 53.413 52.037 -0.247 0.000 0.653 233 A CB -0.614 17.826 19.000 -0.932 0.000 0.833 233 A HN 1.745 nan 8.150 nan 0.000 0.451 234 G N -2.547 106.063 108.800 -0.316 0.000 2.213 234 G HA2 -0.255 4.106 3.960 0.669 0.000 0.236 234 G HA3 -0.255 4.106 3.960 0.669 0.000 0.236 234 G C 0.130 174.950 174.900 -0.133 0.000 0.991 234 G CA 0.626 45.583 45.100 -0.239 0.000 0.629 234 G HN 1.431 nan 8.290 nan 0.000 0.517 235 Y N -1.360 118.934 120.300 -0.009 0.000 2.609 235 Y HA 0.842 5.794 4.550 0.671 0.000 0.342 235 Y C -2.919 173.076 175.900 0.158 0.000 1.058 235 Y CA -3.330 54.750 58.100 -0.033 0.000 1.055 235 Y CB 0.528 38.883 38.460 -0.176 0.000 1.292 235 Y HN 0.056 nan 8.280 nan 0.000 0.476 236 P HA 0.235 nan 4.420 nan 0.000 0.276 236 P C -2.170 175.120 177.300 -0.017 0.000 1.244 236 P CA -1.837 61.351 63.100 0.147 0.000 0.801 236 P CB 0.908 32.679 31.700 0.119 0.000 1.006 237 P HA -0.045 nan 4.420 nan 0.000 0.220 237 P C -0.421 176.204 177.300 -1.125 0.000 1.148 237 P CA 1.492 63.663 63.100 -1.548 0.000 0.803 237 P CB 0.023 30.461 31.700 -2.104 0.000 0.782 238 F N 0.915 120.789 119.950 -0.127 0.000 2.577 238 F HA 0.431 5.358 4.527 0.667 0.000 0.344 238 F C -0.085 175.767 175.800 0.087 0.000 1.145 238 F CA -1.375 56.585 58.000 -0.067 0.000 0.996 238 F CB 0.869 39.848 39.000 -0.035 0.000 1.248 238 F HN -0.211 nan 8.300 nan 0.000 0.447 239 F N 0.903 120.897 119.950 0.074 0.000 2.599 239 F HA 1.023 5.952 4.527 0.669 0.000 0.311 239 F C -0.860 174.948 175.800 0.015 0.000 1.076 239 F CA -1.390 56.641 58.000 0.051 0.000 0.937 239 F CB 1.522 40.548 39.000 0.043 0.000 1.282 239 F HN 0.630 nan 8.300 nan 0.000 0.460 240 A N 1.592 124.506 122.820 0.156 0.000 2.493 240 A HA 0.464 5.185 4.320 0.669 0.000 0.300 240 A C -0.524 177.125 177.584 0.108 0.000 1.152 240 A CA -0.512 51.549 52.037 0.040 0.000 0.643 240 A CB 0.634 19.598 19.000 -0.059 0.000 1.316 240 A HN 0.729 nan 8.150 nan 0.000 0.469 241 D N 0.064 120.496 120.400 0.053 0.000 2.234 241 D HA 0.053 5.094 4.640 0.669 0.000 0.205 241 D C -0.158 176.152 176.300 0.017 0.000 0.962 241 D CA 1.283 55.313 54.000 0.049 0.000 0.855 241 D CB 0.350 41.170 40.800 0.033 0.000 0.951 241 D HN 0.363 nan 8.370 nan 0.000 0.500 242 Q N -0.660 119.127 119.800 -0.021 0.000 2.375 242 Q HA 0.267 5.009 4.340 0.669 0.000 0.271 242 Q C -1.909 174.002 176.000 -0.149 0.000 1.074 242 Q CA -1.943 53.824 55.803 -0.060 0.000 0.808 242 Q CB 1.991 30.696 28.738 -0.056 0.000 1.327 242 Q HN -0.185 nan 8.270 nan 0.000 0.441 243 P HA -0.207 nan 4.420 nan 0.000 0.216 243 P C 1.475 178.238 177.300 -0.896 0.000 1.154 243 P CA 1.569 64.349 63.100 -0.534 0.000 0.865 243 P CB -0.044 31.423 31.700 -0.388 0.000 0.789 244 I N -1.997 118.295 120.570 -0.464 0.000 2.208 244 I HA -0.317 4.255 4.170 0.669 0.000 0.245 244 I C 1.825 177.830 176.117 -0.187 0.000 1.097 244 I CA 1.865 63.016 61.300 -0.249 0.000 1.363 244 I CB -1.374 36.590 38.000 -0.060 0.000 1.051 244 I HN 0.007 nan 8.210 nan 0.000 0.413 245 Q N 1.410 121.111 119.800 -0.165 0.000 2.167 245 Q HA -0.064 4.677 4.340 0.669 0.000 0.202 245 Q C 2.379 178.308 176.000 -0.118 0.000 0.970 245 Q CA 1.702 57.439 55.803 -0.110 0.000 0.855 245 Q CB -0.256 28.430 28.738 -0.087 0.000 0.911 245 Q HN 0.614 nan 8.270 nan 0.000 0.438 246 I N -0.208 120.251 120.570 -0.185 0.000 2.202 246 I HA -0.266 4.306 4.170 0.669 0.000 0.242 246 I C 1.743 177.832 176.117 -0.048 0.000 1.091 246 I CA 1.042 62.278 61.300 -0.108 0.000 1.368 246 I CB -0.317 37.619 38.000 -0.105 0.000 1.058 246 I HN 0.158 nan 8.210 nan 0.000 0.410 247 Y N 1.271 121.537 120.300 -0.056 0.000 2.224 247 Y HA -0.212 4.738 4.550 0.668 0.000 0.289 247 Y C 2.504 178.326 175.900 -0.130 0.000 1.146 247 Y CA 0.703 58.740 58.100 -0.106 0.000 1.182 247 Y CB -1.204 37.206 38.460 -0.083 0.000 0.983 247 Y HN 0.251 nan 8.280 nan 0.000 0.524 248 E N 0.378 120.603 120.200 0.043 0.000 2.058 248 E HA -0.221 4.530 4.350 0.669 0.000 0.194 248 E C 2.121 178.691 176.600 -0.051 0.000 0.997 248 E CA 1.602 57.994 56.400 -0.013 0.000 0.801 248 E CB -0.146 29.542 29.700 -0.021 0.000 0.746 248 E HN 0.462 nan 8.360 nan 0.000 0.450 249 K N 0.442 120.809 120.400 -0.055 0.000 2.002 249 K HA -0.144 4.577 4.320 0.669 0.000 0.209 249 K C 2.236 178.704 176.600 -0.219 0.000 1.048 249 K CA 1.267 57.531 56.287 -0.039 0.000 0.930 249 K CB -0.249 32.295 32.500 0.073 0.000 0.714 249 K HN 0.123 nan 8.250 nan 0.000 0.438 250 I N 1.305 121.583 120.570 -0.486 0.000 2.151 250 I HA -0.270 4.302 4.170 0.669 0.000 0.243 250 I C 2.342 178.225 176.117 -0.390 0.000 1.080 250 I CA 1.335 62.125 61.300 -0.850 0.000 1.339 250 I CB -0.501 37.152 38.000 -0.579 0.000 1.039 250 I HN 0.058 nan 8.210 nan 0.000 0.409 251 V N -1.814 117.963 119.914 -0.228 0.000 3.041 251 V HA -0.087 4.435 4.120 0.669 0.000 0.260 251 V C 2.429 178.471 176.094 -0.087 0.000 1.105 251 V CA 1.403 63.611 62.300 -0.153 0.000 1.125 251 V CB -0.648 31.104 31.823 -0.119 0.000 0.730 251 V HN 0.512 nan 8.190 nan 0.000 0.479 252 S N 1.111 116.770 115.700 -0.068 0.000 2.423 252 S HA 0.161 5.032 4.470 0.669 0.000 0.231 252 S C 1.780 176.384 174.600 0.007 0.000 1.014 252 S CA 1.011 59.197 58.200 -0.024 0.000 0.965 252 S CB -0.826 62.367 63.200 -0.012 0.000 0.785 252 S HN 2.088 nan 8.310 nan 0.000 0.495 253 G N 0.993 109.811 108.800 0.030 0.000 2.291 253 G HA2 -0.194 4.168 3.960 0.669 0.000 0.271 253 G HA3 -0.194 4.168 3.960 0.669 0.000 0.271 253 G C -0.358 174.598 174.900 0.093 0.000 1.099 253 G CA 0.162 45.314 45.100 0.088 0.000 0.919 253 G HN 0.636 nan 8.290 nan 0.000 0.496 254 K N -0.498 119.975 120.400 0.123 0.000 2.615 254 K HA 0.555 5.277 4.320 0.669 0.000 0.249 254 K C -0.225 176.404 176.600 0.049 0.000 0.977 254 K CA -0.703 55.620 56.287 0.059 0.000 0.833 254 K CB 2.909 35.422 32.500 0.021 0.000 1.208 254 K HN 0.693 nan 8.250 nan 0.000 0.443 255 V N 0.059 119.888 119.914 -0.140 0.000 2.656 255 V HA 0.611 5.132 4.120 0.669 0.000 0.307 255 V C -0.514 175.240 176.094 -0.566 0.000 1.051 255 V CA -1.125 60.914 62.300 -0.434 0.000 0.893 255 V CB 1.765 33.178 31.823 -0.683 0.000 0.999 255 V HN 0.645 nan 8.190 nan 0.000 0.426 256 R N 3.206 123.415 120.500 -0.484 0.000 2.346 256 R HA 0.645 5.386 4.340 0.669 0.000 0.311 256 R C -1.445 174.598 176.300 -0.429 0.000 0.983 256 R CA -0.328 55.543 56.100 -0.382 0.000 0.880 256 R CB 1.610 31.800 30.300 -0.185 0.000 1.100 256 R HN 0.706 nan 8.270 nan 0.000 0.453 257 F N 2.821 122.694 119.950 -0.129 0.000 2.399 257 F HA 0.361 5.288 4.527 0.667 0.000 0.334 257 F C -1.515 173.944 175.800 -0.570 0.000 1.097 257 F CA -2.782 54.971 58.000 -0.412 0.000 1.076 257 F CB 0.460 39.290 39.000 -0.284 0.000 1.162 257 F HN 0.281 nan 8.300 nan 0.000 0.495 258 P HA -0.007 nan 4.420 nan 0.000 0.266 258 P C 0.672 177.692 177.300 -0.467 0.000 1.193 258 P CA 0.199 62.885 63.100 -0.690 0.000 0.770 258 P CB 0.556 31.521 31.700 -1.225 0.000 0.836 259 S N 1.565 117.137 115.700 -0.213 0.000 2.419 259 S HA -0.253 4.618 4.470 0.669 0.000 0.235 259 S C 1.552 176.149 174.600 -0.006 0.000 1.019 259 S CA 1.592 59.753 58.200 -0.065 0.000 0.982 259 S CB -1.362 61.840 63.200 0.003 0.000 0.789 259 S HN 0.721 nan 8.310 nan 0.000 0.490 260 H N -0.673 118.424 119.070 0.046 0.000 2.547 260 H HA 0.333 5.289 4.556 0.668 0.000 0.272 260 H C 0.013 175.464 175.328 0.205 0.000 0.989 260 H CA -0.253 55.856 56.048 0.102 0.000 1.214 260 H CB -0.685 29.129 29.762 0.088 0.000 1.389 260 H HN 0.289 nan 8.280 nan 0.000 0.577 261 F N 2.966 122.761 119.950 -0.259 0.000 2.538 261 F HA 0.108 5.037 4.527 0.672 0.000 0.371 261 F C 1.088 176.817 175.800 -0.118 0.000 1.087 261 F CA -0.701 57.177 58.000 -0.203 0.000 1.250 261 F CB 0.299 39.098 39.000 -0.335 0.000 1.110 261 F HN 0.320 nan 8.300 nan 0.000 0.570 262 S N 1.620 117.345 115.700 0.041 0.000 2.589 262 S HA 0.076 4.947 4.470 0.669 0.000 0.265 262 S C 1.274 175.855 174.600 -0.031 0.000 1.342 262 S CA -0.265 57.952 58.200 0.028 0.000 1.005 262 S CB 0.966 64.208 63.200 0.071 0.000 0.909 262 S HN 0.561 nan 8.310 nan 0.000 0.555 263 S N 1.137 116.833 115.700 -0.007 0.000 2.370 263 S HA -0.118 4.754 4.470 0.669 0.000 0.226 263 S C 1.402 175.982 174.600 -0.033 0.000 1.033 263 S CA 1.505 59.689 58.200 -0.027 0.000 1.011 263 S CB -0.668 62.534 63.200 0.003 0.000 0.852 263 S HN 0.801 nan 8.310 nan 0.000 0.457 264 D N 1.047 121.473 120.400 0.043 0.000 2.117 264 D HA -0.054 4.987 4.640 0.669 0.000 0.197 264 D C 1.912 178.200 176.300 -0.020 0.000 0.987 264 D CA 0.560 54.652 54.000 0.153 0.000 0.829 264 D CB -0.461 40.513 40.800 0.291 0.000 0.961 264 D HN 0.228 nan 8.370 nan 0.000 0.460 265 L N 1.505 122.573 121.223 -0.257 0.000 2.017 265 L HA -0.142 4.599 4.340 0.669 0.000 0.208 265 L C 1.871 178.311 176.870 -0.717 0.000 1.073 265 L CA 1.826 56.154 54.840 -0.853 0.000 0.745 265 L CB -0.466 41.049 42.059 -0.906 0.000 0.894 265 L HN -0.151 nan 8.230 nan 0.000 0.432 266 K N -0.590 119.454 120.400 -0.595 0.000 2.103 266 K HA -0.242 4.479 4.320 0.669 0.000 0.207 266 K C 1.856 178.115 176.600 -0.567 0.000 1.048 266 K CA 1.827 57.588 56.287 -0.876 0.000 0.930 266 K CB -0.303 31.725 32.500 -0.787 0.000 0.716 266 K HN 0.529 nan 8.250 nan 0.000 0.444 267 D N 0.655 120.873 120.400 -0.302 0.000 2.123 267 D HA -0.138 4.904 4.640 0.669 0.000 0.200 267 D C 1.885 178.040 176.300 -0.243 0.000 0.976 267 D CA 0.399 54.314 54.000 -0.142 0.000 0.831 267 D CB 0.081 40.912 40.800 0.051 0.000 0.974 267 D HN 0.007 nan 8.370 nan 0.000 0.469 268 L N 0.347 121.302 121.223 -0.445 0.000 2.013 268 L HA -0.136 4.605 4.340 0.669 0.000 0.212 268 L C 2.026 178.619 176.870 -0.462 0.000 1.073 268 L CA 1.662 56.075 54.840 -0.712 0.000 0.753 268 L CB -0.509 41.034 42.059 -0.860 0.000 0.890 268 L HN 0.210 nan 8.230 nan 0.000 0.432 269 L N -1.097 119.887 121.223 -0.397 0.000 2.141 269 L HA -0.148 4.593 4.340 0.669 0.000 0.209 269 L C 2.761 179.593 176.870 -0.064 0.000 1.094 269 L CA 1.028 55.757 54.840 -0.184 0.000 0.763 269 L CB -0.480 41.565 42.059 -0.023 0.000 0.908 269 L HN 0.245 nan 8.230 nan 0.000 0.437 270 R N 0.279 120.742 120.500 -0.062 0.000 2.096 270 R HA -0.147 4.594 4.340 0.669 0.000 0.235 270 R C 1.855 178.089 176.300 -0.110 0.000 1.127 270 R CA 1.811 57.913 56.100 0.003 0.000 0.968 270 R CB -0.324 29.984 30.300 0.012 0.000 0.861 270 R HN 0.475 nan 8.270 nan 0.000 0.440 271 N N -0.163 118.352 118.700 -0.310 0.000 2.409 271 N HA -0.018 5.123 4.740 0.669 0.000 0.179 271 N C 1.448 176.795 175.510 -0.272 0.000 1.032 271 N CA 0.439 53.191 53.050 -0.497 0.000 0.898 271 N CB 0.210 37.817 38.487 -1.466 0.000 0.971 271 N HN 0.119 nan 8.380 nan 0.000 0.441 272 L N 0.014 121.135 121.223 -0.170 0.000 2.145 272 L HA 0.094 4.835 4.340 0.669 0.000 0.201 272 L C 0.698 177.553 176.870 -0.025 0.000 1.075 272 L CA 0.582 55.429 54.840 0.011 0.000 0.773 272 L CB -0.015 42.055 42.059 0.019 0.000 0.936 272 L HN 0.132 nan 8.230 nan 0.000 0.451 273 L N 1.169 122.259 121.223 -0.222 0.000 2.873 273 L HA 0.107 4.848 4.340 0.669 0.000 0.236 273 L C -0.007 176.856 176.870 -0.011 0.000 1.375 273 L CA -0.249 54.238 54.840 -0.588 0.000 1.239 273 L CB -0.354 41.354 42.059 -0.585 0.000 1.603 273 L HN 0.174 nan 8.230 nan 0.000 0.430 274 Q N -0.144 119.812 119.800 0.260 0.000 2.368 274 Q HA 0.181 4.923 4.340 0.669 0.000 0.256 274 Q C 0.575 176.828 176.000 0.422 0.000 0.980 274 Q CA -0.141 55.836 55.803 0.290 0.000 0.887 274 Q CB 1.770 30.615 28.738 0.179 0.000 1.221 274 Q HN 0.177 nan 8.270 nan 0.000 0.458 275 V N 2.678 122.802 119.914 0.351 0.000 2.490 275 V HA -0.125 4.397 4.120 0.669 0.000 0.250 275 V C 0.697 176.850 176.094 0.098 0.000 1.061 275 V CA 1.729 64.130 62.300 0.168 0.000 1.064 275 V CB -0.353 31.521 31.823 0.084 0.000 0.670 275 V HN 0.803 nan 8.190 nan 0.000 0.461 276 D N 0.145 120.614 120.400 0.115 0.000 2.336 276 D HA 0.117 5.158 4.640 0.669 0.000 0.249 276 D C 1.012 177.374 176.300 0.103 0.000 1.213 276 D CA 0.117 54.169 54.000 0.086 0.000 0.870 276 D CB 1.228 42.075 40.800 0.079 0.000 1.076 276 D HN 0.173 nan 8.370 nan 0.000 0.483 277 L N 2.852 124.124 121.223 0.082 0.000 2.191 277 L HA -0.173 4.569 4.340 0.669 0.000 0.212 277 L C 2.516 179.442 176.870 0.094 0.000 1.103 277 L CA 1.412 56.308 54.840 0.094 0.000 0.769 277 L CB -0.478 41.618 42.059 0.063 0.000 0.908 277 L HN 0.504 nan 8.230 nan 0.000 0.438 278 T N -3.486 111.114 114.554 0.076 0.000 3.007 278 T HA -0.140 4.611 4.350 0.669 0.000 0.270 278 T C 1.650 176.405 174.700 0.092 0.000 1.107 278 T CA 0.948 63.090 62.100 0.070 0.000 1.118 278 T CB -0.047 68.853 68.868 0.054 0.000 0.889 278 T HN 0.305 nan 8.240 nan 0.000 0.506 279 K N -0.142 120.328 120.400 0.116 0.000 2.380 279 K HA 0.267 4.989 4.320 0.669 0.000 0.198 279 K C 0.958 177.684 176.600 0.209 0.000 1.070 279 K CA -0.409 55.968 56.287 0.150 0.000 1.040 279 K CB 0.531 33.104 32.500 0.122 0.000 0.903 279 K HN 0.178 nan 8.250 nan 0.000 0.549 280 R N 1.555 122.176 120.500 0.201 0.000 2.449 280 R HA 0.032 4.773 4.340 0.669 0.000 0.296 280 R C -0.671 175.817 176.300 0.314 0.000 1.047 280 R CA -0.259 55.990 56.100 0.248 0.000 1.018 280 R CB 0.180 30.643 30.300 0.271 0.000 0.962 280 R HN -0.192 nan 8.270 nan 0.000 0.428 281 F N 2.664 122.636 119.950 0.038 0.000 2.589 281 F HA 0.124 5.051 4.527 0.666 0.000 0.352 281 F C 1.838 177.496 175.800 -0.237 0.000 1.168 281 F CA 1.279 59.237 58.000 -0.070 0.000 1.353 281 F CB 0.723 39.689 39.000 -0.058 0.000 1.116 281 F HN 0.878 nan 8.300 nan 0.000 0.608 282 G N 2.134 110.707 108.800 -0.377 0.000 2.320 282 G HA2 -0.406 3.956 3.960 0.669 0.000 0.242 282 G HA3 -0.406 3.956 3.960 0.669 0.000 0.242 282 G C 1.179 175.888 174.900 -0.318 0.000 1.033 282 G CA 0.581 45.120 45.100 -0.936 0.000 0.620 282 G HN 0.628 nan 8.290 nan 0.000 0.517 283 N N 0.246 118.917 118.700 -0.049 0.000 2.299 283 N HA 0.315 5.457 4.740 0.669 0.000 0.187 283 N C 1.191 176.716 175.510 0.025 0.000 1.099 283 N CA 0.133 53.228 53.050 0.075 0.000 0.867 283 N CB -0.037 38.539 38.487 0.149 0.000 0.974 283 N HN 0.582 nan 8.380 nan 0.000 0.477 284 L N 0.123 121.331 121.223 -0.025 0.000 2.490 284 L HA 0.205 4.946 4.340 0.669 0.000 0.245 284 L C 1.874 178.715 176.870 -0.049 0.000 1.185 284 L CA -0.605 54.219 54.840 -0.027 0.000 0.813 284 L CB 0.220 42.250 42.059 -0.049 0.000 1.233 284 L HN -0.018 nan 8.230 nan 0.000 0.489 285 K N 0.690 121.066 120.400 -0.040 0.000 2.113 285 K HA -0.201 4.521 4.320 0.669 0.000 0.208 285 K C 1.157 177.718 176.600 -0.065 0.000 1.047 285 K CA 1.647 57.909 56.287 -0.041 0.000 0.928 285 K CB -0.064 32.418 32.500 -0.029 0.000 0.716 285 K HN 0.484 nan 8.250 nan 0.000 0.446 286 N N 0.363 119.003 118.700 -0.100 0.000 2.314 286 N HA 0.027 5.168 4.740 0.669 0.000 0.200 286 N C 0.627 176.038 175.510 -0.165 0.000 1.135 286 N CA 0.758 53.732 53.050 -0.127 0.000 0.835 286 N CB 0.197 38.596 38.487 -0.147 0.000 0.989 286 N HN 0.401 nan 8.380 nan 0.000 0.478 287 G N 0.512 109.221 108.800 -0.151 0.000 2.652 287 G HA2 -0.380 3.981 3.960 0.669 0.000 0.318 287 G HA3 -0.380 3.981 3.960 0.669 0.000 0.318 287 G C 1.055 175.782 174.900 -0.288 0.000 1.295 287 G CA 0.578 45.582 45.100 -0.160 0.000 0.999 287 G HN 0.362 nan 8.290 nan 0.000 0.548 288 V N 1.663 121.421 119.914 -0.261 0.000 3.041 288 V HA -0.016 4.505 4.120 0.669 0.000 0.260 288 V C 2.435 178.304 176.094 -0.376 0.000 1.105 288 V CA 2.400 64.473 62.300 -0.379 0.000 1.125 288 V CB -0.586 31.111 31.823 -0.210 0.000 0.730 288 V HN 0.614 nan 8.190 nan 0.000 0.479 289 N N 0.694 119.213 118.700 -0.301 0.000 2.244 289 N HA -0.140 5.001 4.740 0.669 0.000 0.183 289 N C 1.402 176.751 175.510 -0.269 0.000 1.016 289 N CA 1.558 54.444 53.050 -0.274 0.000 0.866 289 N CB -0.373 37.995 38.487 -0.198 0.000 0.980 289 N HN 0.513 nan 8.380 nan 0.000 0.430 290 D N 1.043 121.217 120.400 -0.377 0.000 2.172 290 D HA -0.122 4.919 4.640 0.669 0.000 0.196 290 D C 2.022 178.068 176.300 -0.423 0.000 0.999 290 D CA 0.740 54.376 54.000 -0.607 0.000 0.856 290 D CB -0.104 40.044 40.800 -1.087 0.000 0.934 290 D HN 0.346 nan 8.370 nan 0.000 0.453 291 I N 0.531 120.941 120.570 -0.267 0.000 2.206 291 I HA -0.161 4.411 4.170 0.669 0.000 0.239 291 I C 2.319 178.493 176.117 0.095 0.000 1.078 291 I CA 0.690 62.019 61.300 0.049 0.000 1.367 291 I CB -0.080 37.854 38.000 -0.109 0.000 1.078 291 I HN -0.143 nan 8.210 nan 0.000 0.413 292 K N 0.838 121.101 120.400 -0.228 0.000 2.160 292 K HA -0.151 4.570 4.320 0.669 0.000 0.206 292 K C 1.062 177.766 176.600 0.173 0.000 1.047 292 K CA 1.232 57.348 56.287 -0.286 0.000 0.930 292 K CB -0.305 31.692 32.500 -0.838 0.000 0.720 292 K HN 0.338 nan 8.250 nan 0.000 0.450 293 N N 0.245 119.017 118.700 0.119 0.000 2.270 293 N HA -0.056 5.086 4.740 0.669 0.000 0.198 293 N C 0.149 175.808 175.510 0.248 0.000 1.117 293 N CA 0.113 53.264 53.050 0.169 0.000 0.845 293 N CB 0.003 38.517 38.487 0.046 0.000 0.980 293 N HN 0.249 nan 8.380 nan 0.000 0.486 294 H N 1.607 120.865 119.070 0.313 0.000 2.771 294 H HA 0.062 5.019 4.556 0.670 0.000 0.364 294 H C 0.711 176.245 175.328 0.344 0.000 1.133 294 H CA 0.716 56.987 56.048 0.371 0.000 1.423 294 H CB 1.270 31.347 29.762 0.525 0.000 1.425 294 H HN -0.093 nan 8.280 nan 0.000 0.606 295 K N 2.888 123.222 120.400 -0.109 0.000 2.097 295 K HA -0.189 4.532 4.320 0.669 0.000 0.206 295 K C 1.957 178.703 176.600 0.243 0.000 1.049 295 K CA 1.552 57.867 56.287 0.046 0.000 0.933 295 K CB -0.136 32.309 32.500 -0.091 0.000 0.717 295 K HN 0.589 nan 8.250 nan 0.000 0.442 296 W N 0.300 121.780 121.300 0.299 0.000 2.350 296 W HA -0.151 4.906 4.660 0.661 0.000 0.289 296 W C 0.910 177.369 176.519 -0.100 0.000 1.215 296 W CA 1.347 58.711 57.345 0.031 0.000 1.236 296 W CB -0.062 29.319 29.460 -0.132 0.000 1.130 296 W HN -0.035 nan 8.180 nan 0.000 0.541 297 F N -0.153 119.948 119.950 0.252 0.000 2.765 297 F HA 0.254 5.179 4.527 0.664 0.000 0.302 297 F C 2.152 177.944 175.800 -0.014 0.000 1.111 297 F CA 0.560 58.595 58.000 0.058 0.000 1.359 297 F CB -0.968 38.254 39.000 0.369 0.000 1.097 297 F HN -0.078 nan 8.300 nan 0.000 0.577 298 A N -0.062 122.846 122.820 0.146 0.000 2.076 298 A HA -0.206 4.516 4.320 0.669 0.000 0.220 298 A C 2.228 179.815 177.584 0.005 0.000 1.160 298 A CA 2.199 54.292 52.037 0.092 0.000 0.653 298 A CB -1.208 17.826 19.000 0.057 0.000 0.801 298 A HN 0.383 nan 8.150 nan 0.000 0.455 299 T N -2.871 111.637 114.554 -0.076 0.000 3.088 299 T HA 0.056 4.808 4.350 0.669 0.000 0.259 299 T C 0.762 175.369 174.700 -0.155 0.000 1.122 299 T CA 0.904 62.932 62.100 -0.119 0.000 1.095 299 T CB -0.565 68.199 68.868 -0.173 0.000 0.930 299 T HN 0.272 nan 8.240 nan 0.000 0.508 300 T N 3.636 118.067 114.554 -0.205 0.000 2.779 300 T HA 0.212 4.964 4.350 0.669 0.000 0.296 300 T C -0.423 174.036 174.700 -0.403 0.000 0.938 300 T CA -0.457 61.397 62.100 -0.411 0.000 1.119 300 T CB 0.847 69.246 68.868 -0.781 0.000 0.891 300 T HN 0.174 nan 8.240 nan 0.000 0.526 301 D N 2.185 122.418 120.400 -0.279 0.000 2.411 301 D HA 0.138 5.179 4.640 0.669 0.000 0.225 301 D C 0.227 176.452 176.300 -0.125 0.000 1.156 301 D CA -0.728 53.196 54.000 -0.128 0.000 0.874 301 D CB 0.424 41.198 40.800 -0.042 0.000 1.034 301 D HN 0.599 nan 8.370 nan 0.000 0.502 302 W N 3.070 124.391 121.300 0.034 0.000 2.363 302 W HA -0.061 4.990 4.660 0.651 0.000 0.296 302 W C 2.107 178.670 176.519 0.074 0.000 1.212 302 W CA 0.094 57.463 57.345 0.040 0.000 1.260 302 W CB -0.208 29.254 29.460 0.004 0.000 1.131 302 W HN 0.452 nan 8.180 nan 0.000 0.530 303 I N 0.083 120.803 120.570 0.251 0.000 2.252 303 I HA -0.247 4.325 4.170 0.669 0.000 0.245 303 I C 2.579 178.802 176.117 0.177 0.000 1.102 303 I CA 1.408 62.811 61.300 0.172 0.000 1.385 303 I CB -0.899 37.157 38.000 0.092 0.000 1.064 303 I HN -0.047 nan 8.210 nan 0.000 0.414 304 A N 0.959 123.852 122.820 0.121 0.000 1.930 304 A HA -0.135 4.587 4.320 0.669 0.000 0.217 304 A C 2.281 179.951 177.584 0.143 0.000 1.175 304 A CA 1.210 53.306 52.037 0.098 0.000 0.627 304 A CB -0.546 18.487 19.000 0.055 0.000 0.815 304 A HN 0.284 nan 8.150 nan 0.000 0.443 305 I N -1.470 119.195 120.570 0.158 0.000 2.142 305 I HA -0.242 4.329 4.170 0.669 0.000 0.240 305 I C 2.422 178.763 176.117 0.373 0.000 1.078 305 I CA 1.806 63.239 61.300 0.221 0.000 1.343 305 I CB -1.568 36.472 38.000 0.066 0.000 1.046 305 I HN 0.575 nan 8.210 nan 0.000 0.405 306 Y N 2.121 122.570 120.300 0.247 0.000 2.151 306 Y HA -0.301 4.662 4.550 0.688 0.000 0.284 306 Y C 2.676 178.528 175.900 -0.081 0.000 1.166 306 Y CA 1.952 60.126 58.100 0.123 0.000 1.163 306 Y CB -0.401 38.045 38.460 -0.024 0.000 0.974 306 Y HN 0.271 nan 8.280 nan 0.000 0.511 307 Q N 0.195 119.994 119.800 -0.001 0.000 2.436 307 Q HA -0.064 4.677 4.340 0.669 0.000 0.209 307 Q C 0.064 175.930 176.000 -0.223 0.000 0.965 307 Q CA 0.877 56.600 55.803 -0.133 0.000 0.910 307 Q CB 0.100 28.846 28.738 0.014 0.000 0.980 307 Q HN 0.405 nan 8.270 nan 0.000 0.491 308 R N -0.549 119.829 120.500 -0.203 0.000 3.656 308 R HA -0.166 4.576 4.340 0.669 0.000 0.297 308 R C 0.175 176.399 176.300 -0.127 0.000 1.166 308 R CA 0.565 56.380 56.100 -0.474 0.000 0.799 308 R CB -1.631 28.181 30.300 -0.813 0.000 1.285 308 R HN 0.210 nan 8.270 nan 0.000 0.477 309 K N 0.419 120.844 120.400 0.041 0.000 2.284 309 K HA 0.148 4.870 4.320 0.669 0.000 0.198 309 K C 1.056 177.727 176.600 0.117 0.000 1.048 309 K CA 0.397 56.717 56.287 0.055 0.000 0.987 309 K CB 0.417 32.934 32.500 0.028 0.000 0.800 309 K HN 0.027 nan 8.250 nan 0.000 0.486 310 V N 3.288 123.327 119.914 0.208 0.000 2.694 310 V HA -0.078 4.443 4.120 0.669 0.000 0.306 310 V C 0.546 176.736 176.094 0.161 0.000 1.054 310 V CA -0.174 62.229 62.300 0.172 0.000 1.161 310 V CB 0.461 32.418 31.823 0.223 0.000 0.916 310 V HN 0.235 nan 8.190 nan 0.000 0.490 311 E N 4.103 124.284 120.200 -0.031 0.000 2.316 311 E HA 0.450 5.202 4.350 0.669 0.000 0.275 311 E C 0.099 176.456 176.600 -0.404 0.000 1.029 311 E CA -0.029 56.292 56.400 -0.130 0.000 0.871 311 E CB 1.025 30.634 29.700 -0.152 0.000 1.022 311 E HN 0.876 nan 8.360 nan 0.000 0.418 312 A N 6.098 128.643 122.820 -0.459 0.000 2.440 312 A HA 0.295 5.016 4.320 0.669 0.000 0.251 312 A C -1.528 175.575 177.584 -0.802 0.000 1.089 312 A CA -0.978 50.502 52.037 -0.927 0.000 0.779 312 A CB 0.169 18.863 19.000 -0.509 0.000 1.022 312 A HN 0.790 nan 8.150 nan 0.000 0.492 313 P HA 0.024 nan 4.420 nan 0.000 0.233 313 P C -0.245 176.732 177.300 -0.538 0.000 1.167 313 P CA 0.963 63.584 63.100 -0.798 0.000 0.770 313 P CB 0.015 31.063 31.700 -1.087 0.000 0.837 314 F N 0.100 119.661 119.950 -0.648 0.000 2.604 314 F HA 0.528 5.449 4.527 0.657 0.000 0.316 314 F C -1.721 173.926 175.800 -0.255 0.000 1.136 314 F CA -1.334 56.436 58.000 -0.384 0.000 0.989 314 F CB 1.282 40.084 39.000 -0.330 0.000 1.258 314 F HN -0.377 nan 8.300 nan 0.000 0.451 315 I N 7.247 127.265 120.570 -0.920 0.000 2.436 315 I HA 0.393 4.965 4.170 0.669 0.000 0.289 315 I C -2.209 173.315 176.117 -0.989 0.000 1.010 315 I CA -2.159 58.700 61.300 -0.734 0.000 1.098 315 I CB 2.134 39.913 38.000 -0.368 0.000 1.266 315 I HN 0.460 nan 8.210 nan 0.000 0.434 316 P HA -0.011 nan 4.420 nan 0.000 0.266 316 P C -0.699 176.511 177.300 -0.150 0.000 1.195 316 P CA -0.290 62.580 63.100 -0.384 0.000 0.768 316 P CB 0.448 32.100 31.700 -0.080 0.000 0.838 317 K N 3.464 123.846 120.400 -0.030 0.000 2.402 317 K HA 0.114 4.835 4.320 0.669 0.000 0.285 317 K C -0.622 176.045 176.600 0.111 0.000 1.054 317 K CA -0.167 56.146 56.287 0.043 0.000 1.001 317 K CB -0.212 32.326 32.500 0.063 0.000 0.946 317 K HN 0.345 nan 8.250 nan 0.000 0.473 318 F N 4.806 124.742 119.950 -0.024 0.000 2.385 318 F HA 0.184 5.110 4.527 0.665 0.000 0.336 318 F C 0.382 176.191 175.800 0.015 0.000 1.100 318 F CA 0.005 58.004 58.000 -0.001 0.000 1.116 318 F CB 0.652 39.644 39.000 -0.014 0.000 1.166 318 F HN 0.514 nan 8.300 nan 0.000 0.511 319 K N 4.312 124.335 120.400 -0.629 0.000 3.461 319 K HA 0.528 5.249 4.320 0.669 0.000 0.173 319 K C -0.572 175.690 176.600 -0.564 0.000 1.017 319 K CA -0.313 55.720 56.287 -0.425 0.000 0.848 319 K CB 0.384 32.792 32.500 -0.154 0.000 0.733 319 K HN 0.981 nan 8.250 nan 0.000 0.475 320 G N 2.140 110.254 108.800 -1.143 0.000 2.453 320 G HA2 -0.055 4.306 3.960 0.669 0.000 0.665 320 G HA3 -0.055 4.306 3.960 0.669 0.000 0.665 320 G C -2.606 171.973 174.900 -0.536 0.000 1.411 320 G CA -0.808 43.926 45.100 -0.610 0.000 0.889 320 G HN -0.074 nan 8.290 nan 0.000 0.651 321 P HA 0.056 nan 4.420 nan 0.000 0.222 321 P C 1.292 178.522 177.300 -0.117 0.000 1.147 321 P CA 1.835 65.007 63.100 0.120 0.000 0.790 321 P CB 0.278 32.123 31.700 0.241 0.000 0.780 322 G N -0.442 108.104 108.800 -0.422 0.000 4.100 322 G HA2 0.077 4.439 3.960 0.669 0.000 0.294 322 G HA3 0.077 4.439 3.960 0.669 0.000 0.294 322 G C -0.548 174.231 174.900 -0.201 0.000 1.040 322 G CA -0.099 44.620 45.100 -0.634 0.000 0.829 322 G HN 0.136 nan 8.290 nan 0.000 0.505 323 D N 0.503 120.849 120.400 -0.089 0.000 2.382 323 D HA 0.302 5.343 4.640 0.669 0.000 0.245 323 D C 1.486 177.880 176.300 0.156 0.000 1.120 323 D CA 0.490 54.480 54.000 -0.016 0.000 0.890 323 D CB 1.227 41.968 40.800 -0.097 0.000 1.201 323 D HN 0.052 nan 8.370 nan 0.000 0.433 324 T N -1.024 113.632 114.554 0.171 0.000 3.182 324 T HA 0.089 4.840 4.350 0.669 0.000 0.277 324 T C 1.420 176.325 174.700 0.341 0.000 1.013 324 T CA 0.166 62.460 62.100 0.323 0.000 0.900 324 T CB -0.373 68.601 68.868 0.178 0.000 1.098 324 T HN 0.274 nan 8.240 nan 0.000 0.543 325 S N 1.755 117.581 115.700 0.209 0.000 2.474 325 S HA -0.042 4.829 4.470 0.669 0.000 0.235 325 S C 1.478 176.149 174.600 0.117 0.000 0.997 325 S CA 0.290 58.572 58.200 0.137 0.000 0.949 325 S CB -0.559 62.687 63.200 0.078 0.000 0.766 325 S HN 0.454 nan 8.310 nan 0.000 0.517 326 N N 0.542 119.310 118.700 0.113 0.000 2.383 326 N HA 0.287 5.428 4.740 0.669 0.000 0.192 326 N C -0.977 174.345 175.510 -0.314 0.000 1.141 326 N CA 0.234 53.220 53.050 -0.108 0.000 0.851 326 N CB -0.009 38.381 38.487 -0.162 0.000 0.976 326 N HN 0.434 nan 8.380 nan 0.000 0.465 327 F N 0.373 120.391 119.950 0.114 0.000 2.538 327 F HA 0.325 5.248 4.527 0.661 0.000 0.325 327 F C 0.810 176.674 175.800 0.107 0.000 1.066 327 F CA -1.121 56.967 58.000 0.146 0.000 0.946 327 F CB 1.294 40.416 39.000 0.204 0.000 1.199 327 F HN -0.246 nan 8.300 nan 0.000 0.473 328 D N 0.693 121.260 120.400 0.280 0.000 2.377 328 D HA 0.132 5.173 4.640 0.669 0.000 0.245 328 D C -0.866 175.447 176.300 0.022 0.000 1.196 328 D CA 0.019 54.052 54.000 0.055 0.000 0.962 328 D CB 0.789 41.521 40.800 -0.113 0.000 1.127 328 D HN 0.377 nan 8.370 nan 0.000 0.471 329 D N 0.149 120.472 120.400 -0.128 0.000 2.177 329 D HA 0.293 5.335 4.640 0.669 0.000 0.247 329 D C -0.540 175.602 176.300 -0.263 0.000 1.063 329 D CA 0.018 53.983 54.000 -0.059 0.000 0.867 329 D CB 0.792 41.580 40.800 -0.021 0.000 1.168 329 D HN 0.220 nan 8.370 nan 0.000 0.445 330 Y N -0.077 120.247 120.300 0.041 0.000 2.499 330 Y HA 0.187 5.138 4.550 0.668 0.000 0.347 330 Y C 0.473 176.384 175.900 0.020 0.000 0.987 330 Y CA -1.239 56.878 58.100 0.027 0.000 1.044 330 Y CB 1.352 39.825 38.460 0.021 0.000 1.245 330 Y HN 0.242 nan 8.280 nan 0.000 0.461 331 E N 0.971 121.266 120.200 0.160 0.000 2.360 331 E HA 0.191 4.943 4.350 0.669 0.000 0.269 331 E C -0.903 175.751 176.600 0.090 0.000 1.022 331 E CA -0.634 55.823 56.400 0.095 0.000 0.887 331 E CB 0.739 30.479 29.700 0.066 0.000 0.990 331 E HN 0.312 nan 8.360 nan 0.000 0.426 332 E N 2.504 122.743 120.200 0.064 0.000 2.349 332 E HA 0.269 5.021 4.350 0.669 0.000 0.265 332 E C -0.295 176.327 176.600 0.037 0.000 1.064 332 E CA -0.291 56.138 56.400 0.049 0.000 0.886 332 E CB 0.991 30.717 29.700 0.042 0.000 1.036 332 E HN 0.560 nan 8.360 nan 0.000 0.413 333 E N 0.854 121.071 120.200 0.028 0.000 2.356 333 E HA 0.104 4.855 4.350 0.669 0.000 0.275 333 E C -0.674 175.940 176.600 0.023 0.000 0.904 333 E CA -0.635 55.778 56.400 0.023 0.000 0.757 333 E CB 2.083 31.792 29.700 0.016 0.000 1.232 333 E HN 0.495 nan 8.360 nan 0.000 0.442 334 E N 2.812 123.026 120.200 0.023 0.000 2.481 334 E HA 0.002 4.753 4.350 0.669 0.000 0.263 334 E C -0.388 176.229 176.600 0.029 0.000 0.992 334 E CA 0.287 56.704 56.400 0.028 0.000 0.938 334 E CB 0.503 30.218 29.700 0.026 0.000 0.933 334 E HN 0.368 nan 8.360 nan 0.000 0.453 335 I N 3.443 124.038 120.570 0.043 0.000 2.281 335 I HA 0.174 4.745 4.170 0.669 0.000 0.293 335 I C 0.634 176.785 176.117 0.057 0.000 1.085 335 I CA -0.311 61.023 61.300 0.056 0.000 1.257 335 I CB 0.348 38.406 38.000 0.096 0.000 1.430 335 I HN 0.457 nan 8.210 nan 0.000 0.489 336 R N 5.524 126.048 120.500 0.040 0.000 2.346 336 R HA 0.662 5.404 4.340 0.669 0.000 0.311 336 R C -0.823 175.503 176.300 0.042 0.000 0.983 336 R CA -0.450 55.673 56.100 0.038 0.000 0.880 336 R CB 1.544 31.859 30.300 0.025 0.000 1.100 336 R HN 0.409 nan 8.270 nan 0.000 0.453 340 N N 3.314 122.028 118.700 0.024 0.000 2.362 340 N HA 0.294 5.436 4.740 0.669 0.000 0.298 340 N C -0.995 174.530 175.510 0.025 0.000 1.048 340 N CA -0.395 52.669 53.050 0.023 0.000 0.858 340 N CB 2.372 40.871 38.487 0.019 0.000 1.218 340 N HN 0.289 nan 8.380 nan 0.000 0.488 341 E N 1.842 122.060 120.200 0.029 0.000 2.324 341 E HA 0.015 4.766 4.350 0.669 0.000 0.271 341 E C -0.665 175.953 176.600 0.031 0.000 1.028 341 E CA -0.166 56.254 56.400 0.032 0.000 0.890 341 E CB 0.467 30.192 29.700 0.041 0.000 1.004 341 E HN 0.156 nan 8.360 nan 0.000 0.431 342 K N 3.006 123.422 120.400 0.027 0.000 2.159 342 K HA 0.216 4.937 4.320 0.669 0.000 0.266 342 K C 0.017 176.660 176.600 0.072 0.000 0.975 342 K CA -0.595 55.712 56.287 0.033 0.000 0.865 342 K CB 1.292 33.799 32.500 0.010 0.000 1.087 342 K HN 0.749 nan 8.250 nan 0.000 0.446 343 C N 1.783 121.137 119.300 0.091 0.000 4.274 343 C HA -0.141 4.720 4.460 0.669 0.000 0.297 343 C C 1.960 177.061 174.990 0.184 0.000 1.446 343 C CA 0.645 59.754 59.018 0.152 0.000 2.016 343 C CB -2.469 25.460 27.740 0.315 0.000 1.273 343 C HN 1.075 nan 8.230 nan 0.000 0.782 344 G N 0.279 109.145 108.800 0.110 0.000 2.469 344 G HA2 -0.275 4.086 3.960 0.669 0.000 0.219 344 G HA3 -0.275 4.086 3.960 0.669 0.000 0.219 344 G C 1.464 176.416 174.900 0.086 0.000 1.150 344 G CA 1.412 46.575 45.100 0.106 0.000 0.763 344 G HN 0.709 nan 8.290 nan 0.000 0.561 345 K N -0.003 120.414 120.400 0.029 0.000 2.025 345 K HA -0.049 4.672 4.320 0.669 0.000 0.207 345 K C 2.578 179.124 176.600 -0.091 0.000 1.049 345 K CA 1.270 57.546 56.287 -0.018 0.000 0.933 345 K CB -0.029 32.452 32.500 -0.031 0.000 0.714 345 K HN 0.223 nan 8.250 nan 0.000 0.438 346 E N -0.374 119.717 120.200 -0.182 0.000 2.130 346 E HA -0.171 4.580 4.350 0.669 0.000 0.196 346 E C 0.794 176.998 176.600 -0.659 0.000 0.998 346 E CA 1.355 57.462 56.400 -0.487 0.000 0.806 346 E CB -0.013 29.256 29.700 -0.718 0.000 0.738 346 E HN 0.261 nan 8.360 nan 0.000 0.459 347 F N -0.748 119.198 119.950 -0.006 0.000 2.708 347 F HA 0.297 5.225 4.527 0.668 0.000 0.300 347 F C 1.822 177.666 175.800 0.073 0.000 1.118 347 F CA -0.259 57.757 58.000 0.026 0.000 1.307 347 F CB 0.196 39.169 39.000 -0.045 0.000 0.986 347 F HN -0.118 nan 8.300 nan 0.000 0.522 348 S N 1.268 117.045 115.700 0.129 0.000 2.372 348 S HA -0.286 4.586 4.470 0.669 0.000 0.227 348 S C 2.142 176.813 174.600 0.118 0.000 1.044 348 S CA 2.369 60.632 58.200 0.105 0.000 1.050 348 S CB -0.243 62.980 63.200 0.039 0.000 0.901 348 S HN 0.691 nan 8.310 nan 0.000 0.447 349 E N -0.909 119.351 120.200 0.100 0.000 2.482 349 E HA 0.024 4.776 4.350 0.669 0.000 0.196 349 E C 0.791 177.454 176.600 0.104 0.000 1.047 349 E CA -0.254 56.185 56.400 0.064 0.000 0.869 349 E CB -0.296 29.402 29.700 -0.003 0.000 0.836 349 E HN 0.555 nan 8.360 nan 0.000 0.520 350 F N 0.000 119.997 119.950 0.079 0.000 2.286 350 F HA 0.000 4.928 4.527 0.668 0.000 0.279 350 F CA 0.000 58.050 58.000 0.083 0.000 1.383 350 F CB 0.000 39.075 39.000 0.125 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574