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 2f7x_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 0.000 176.162 176.094 0.114 0.000 1.182 15 V CA 0.000 62.329 62.300 0.049 0.000 1.235 15 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 16 K N 1.182 121.619 120.400 0.060 0.000 2.173 16 K HA -0.240 4.428 4.320 0.581 0.000 0.207 16 K C 1.714 178.350 176.600 0.060 0.000 1.046 16 K CA 2.519 58.836 56.287 0.050 0.000 0.929 16 K CB -0.073 32.440 32.500 0.022 0.000 0.720 16 K HN 0.662 nan 8.250 nan 0.000 0.453 17 E N -0.575 119.669 120.200 0.074 0.000 2.047 17 E HA -0.123 4.576 4.350 0.581 0.000 0.191 17 E C 1.721 178.379 176.600 0.096 0.000 0.987 17 E CA 1.349 57.791 56.400 0.070 0.000 0.799 17 E CB -0.470 29.273 29.700 0.071 0.000 0.752 17 E HN 0.360 nan 8.360 nan 0.000 0.449 18 F N 1.288 121.232 119.950 -0.009 0.000 2.075 18 F HA -0.191 4.681 4.527 0.575 0.000 0.297 18 F C 1.743 177.564 175.800 0.034 0.000 1.113 18 F CA 1.221 59.218 58.000 -0.005 0.000 1.218 18 F CB -0.117 38.844 39.000 -0.065 0.000 0.984 18 F HN -0.048 nan 8.300 nan 0.000 0.472 19 L N 0.586 121.871 121.223 0.102 0.000 2.042 19 L HA -0.227 4.462 4.340 0.581 0.000 0.210 19 L C 2.853 179.663 176.870 -0.101 0.000 1.076 19 L CA 1.888 56.721 54.840 -0.012 0.000 0.749 19 L CB -2.388 39.718 42.059 0.079 0.000 0.893 19 L HN 0.361 nan 8.230 nan 0.000 0.432 20 A N 0.351 123.140 122.820 -0.052 0.000 1.869 20 A HA -0.275 4.394 4.320 0.581 0.000 0.218 20 A C 2.368 179.912 177.584 -0.067 0.000 1.203 20 A CA 2.217 54.226 52.037 -0.045 0.000 0.638 20 A CB -0.514 18.476 19.000 -0.018 0.000 0.831 20 A HN 0.410 nan 8.150 nan 0.000 0.450 21 K N -0.475 119.868 120.400 -0.095 0.000 2.097 21 K HA -0.002 4.666 4.320 0.581 0.000 0.206 21 K C 2.298 178.827 176.600 -0.118 0.000 1.049 21 K CA 1.012 57.243 56.287 -0.093 0.000 0.933 21 K CB -0.346 32.098 32.500 -0.093 0.000 0.717 21 K HN 0.460 nan 8.250 nan 0.000 0.442 22 A N 2.035 124.713 122.820 -0.237 0.000 1.908 22 A HA -0.223 4.446 4.320 0.581 0.000 0.218 22 A C 2.079 179.658 177.584 -0.008 0.000 1.181 22 A CA 1.648 53.589 52.037 -0.160 0.000 0.627 22 A CB -0.374 18.475 19.000 -0.251 0.000 0.818 22 A HN 0.215 nan 8.150 nan 0.000 0.445 23 K N -0.318 120.054 120.400 -0.048 0.000 2.097 23 K HA -0.164 4.504 4.320 0.581 0.000 0.206 23 K C 1.911 178.564 176.600 0.089 0.000 1.049 23 K CA 1.501 57.793 56.287 0.009 0.000 0.933 23 K CB -0.142 32.333 32.500 -0.042 0.000 0.717 23 K HN 0.653 nan 8.250 nan 0.000 0.442 24 E N 0.401 120.626 120.200 0.041 0.000 2.051 24 E HA -0.220 4.479 4.350 0.581 0.000 0.192 24 E C 1.702 178.342 176.600 0.067 0.000 0.991 24 E CA 1.565 57.992 56.400 0.045 0.000 0.799 24 E CB -0.073 29.638 29.700 0.018 0.000 0.748 24 E HN 0.330 nan 8.360 nan 0.000 0.449 25 D N -0.013 120.432 120.400 0.075 0.000 2.117 25 D HA -0.173 4.815 4.640 0.581 0.000 0.198 25 D C 1.712 178.089 176.300 0.127 0.000 0.982 25 D CA 0.728 54.780 54.000 0.087 0.000 0.828 25 D CB -0.154 40.698 40.800 0.086 0.000 0.967 25 D HN 0.081 nan 8.370 nan 0.000 0.464 26 F N 0.449 120.427 119.950 0.047 0.000 2.095 26 F HA -0.169 4.707 4.527 0.581 0.000 0.298 26 F C 1.893 177.759 175.800 0.111 0.000 1.104 26 F CA 1.067 59.110 58.000 0.071 0.000 1.232 26 F CB -0.489 38.514 39.000 0.006 0.000 0.987 26 F HN 0.000 nan 8.300 nan 0.000 0.475 27 L N 0.923 122.172 121.223 0.044 0.000 2.042 27 L HA -0.241 4.447 4.340 0.581 0.000 0.210 27 L C 2.417 179.280 176.870 -0.011 0.000 1.076 27 L CA 1.722 56.558 54.840 -0.006 0.000 0.749 27 L CB -1.107 41.011 42.059 0.097 0.000 0.893 27 L HN 0.056 nan 8.230 nan 0.000 0.432 28 K N -0.161 120.237 120.400 -0.003 0.000 2.063 28 K HA -0.174 4.495 4.320 0.581 0.000 0.208 28 K C 2.080 178.654 176.600 -0.045 0.000 1.048 28 K CA 1.383 57.665 56.287 -0.009 0.000 0.928 28 K CB -0.329 32.173 32.500 0.003 0.000 0.713 28 K HN 0.384 nan 8.250 nan 0.000 0.442 29 K N -0.232 120.123 120.400 -0.075 0.000 2.062 29 K HA -0.108 4.561 4.320 0.581 0.000 0.205 29 K C 1.941 178.452 176.600 -0.149 0.000 1.051 29 K CA 0.862 57.091 56.287 -0.096 0.000 0.941 29 K CB -0.195 32.263 32.500 -0.070 0.000 0.719 29 K HN 0.307 nan 8.250 nan 0.000 0.440 30 W N 2.616 123.629 121.300 -0.480 0.000 2.342 30 W HA -0.214 4.793 4.660 0.579 0.000 0.297 30 W C 0.771 177.144 176.519 -0.242 0.000 1.213 30 W CA 1.627 58.676 57.345 -0.494 0.000 1.251 30 W CB 0.097 29.047 29.460 -0.851 0.000 1.136 30 W HN 0.140 nan 8.180 nan 0.000 0.526 31 E N -0.524 119.576 120.200 -0.166 0.000 2.435 31 E HA -0.052 4.646 4.350 0.581 0.000 0.195 31 E C 0.098 176.592 176.600 -0.175 0.000 1.029 31 E CA 0.328 56.618 56.400 -0.185 0.000 0.865 31 E CB -0.025 29.663 29.700 -0.020 0.000 0.833 31 E HN 0.102 nan 8.360 nan 0.000 0.510 32 N N 1.435 120.042 118.700 -0.154 0.000 2.687 32 N HA 0.131 5.219 4.740 0.581 0.000 0.275 32 N C -2.746 172.691 175.510 -0.122 0.000 1.789 32 N CA -0.880 52.099 53.050 -0.118 0.000 0.806 32 N CB 1.239 39.684 38.487 -0.070 0.000 1.256 32 N HN 0.044 nan 8.380 nan 0.000 0.500 33 P HA 0.037 nan 4.420 nan 0.000 0.265 33 P C -0.017 177.222 177.300 -0.103 0.000 1.193 33 P CA -0.038 62.971 63.100 -0.151 0.000 0.765 33 P CB 0.862 32.436 31.700 -0.210 0.000 0.823 34 A N 3.370 126.142 122.820 -0.079 0.000 2.425 34 A HA 0.252 4.920 4.320 0.581 0.000 0.242 34 A C 0.248 177.801 177.584 -0.051 0.000 1.077 34 A CA 0.158 52.169 52.037 -0.043 0.000 0.781 34 A CB -0.004 18.982 19.000 -0.023 0.000 1.020 34 A HN 0.690 nan 8.150 nan 0.000 0.494 35 Q N 0.275 120.069 119.800 -0.009 0.000 2.391 35 Q HA 0.360 5.049 4.340 0.581 0.000 0.279 35 Q C -0.760 175.280 176.000 0.067 0.000 1.028 35 Q CA -0.607 55.200 55.803 0.006 0.000 0.836 35 Q CB 1.348 30.085 28.738 -0.000 0.000 1.414 35 Q HN 0.973 nan 8.270 nan 0.000 0.397 36 N N 1.069 119.840 118.700 0.118 0.000 2.667 36 N HA -0.178 4.911 4.740 0.581 0.000 0.263 36 N C -0.343 175.239 175.510 0.120 0.000 1.038 36 N CA 1.369 54.504 53.050 0.140 0.000 0.749 36 N CB -0.638 37.898 38.487 0.082 0.000 0.892 36 N HN 0.676 nan 8.380 nan 0.000 0.546 37 T N -1.703 112.969 114.554 0.198 0.000 3.186 37 T HA 0.680 5.378 4.350 0.581 0.000 0.257 37 T C 0.536 175.318 174.700 0.137 0.000 1.029 37 T CA 0.293 62.522 62.100 0.214 0.000 0.916 37 T CB 0.333 69.398 68.868 0.328 0.000 1.041 37 T HN 0.765 nan 8.240 nan 0.000 0.562 38 A N 0.327 123.142 122.820 -0.010 0.000 2.483 38 A HA 0.682 5.351 4.320 0.581 0.000 0.294 38 A C -1.926 175.177 177.584 -0.801 0.000 1.077 38 A CA -1.073 50.782 52.037 -0.303 0.000 0.633 38 A CB 0.627 19.413 19.000 -0.356 0.000 1.318 38 A HN 0.458 nan 8.150 nan 0.000 0.455 39 H N -0.665 117.864 119.070 -0.903 0.000 2.821 39 H HA 0.560 5.464 4.556 0.581 0.000 0.373 39 H C 0.938 175.774 175.328 -0.820 0.000 1.165 39 H CA -0.217 55.263 56.048 -0.947 0.000 1.154 39 H CB 1.731 31.226 29.762 -0.446 0.000 1.765 39 H HN 0.584 nan 8.280 nan 0.000 0.549 40 L N 0.798 121.720 121.223 -0.500 0.000 2.042 40 L HA -0.162 4.527 4.340 0.581 0.000 0.210 40 L C 1.180 178.071 176.870 0.036 0.000 1.076 40 L CA 1.956 56.731 54.840 -0.107 0.000 0.749 40 L CB -0.064 41.913 42.059 -0.135 0.000 0.893 40 L HN 0.826 nan 8.230 nan 0.000 0.432 41 D N -1.102 119.272 120.400 -0.045 0.000 2.392 41 D HA -0.219 4.770 4.640 0.581 0.000 0.228 41 D C 1.429 177.652 176.300 -0.129 0.000 1.003 41 D CA 0.730 54.695 54.000 -0.059 0.000 0.917 41 D CB -0.239 40.514 40.800 -0.079 0.000 0.890 41 D HN 0.521 nan 8.370 nan 0.000 0.532 42 Q N -1.031 118.640 119.800 -0.215 0.000 2.282 42 Q HA 0.223 4.912 4.340 0.581 0.000 0.206 42 Q C -0.594 175.043 176.000 -0.605 0.000 0.878 42 Q CA -0.049 55.476 55.803 -0.463 0.000 0.944 42 Q CB 0.392 28.758 28.738 -0.621 0.000 1.100 42 Q HN 0.231 nan 8.270 nan 0.000 0.509 43 F N 0.373 120.319 119.950 -0.006 0.000 2.563 43 F HA 0.342 5.218 4.527 0.581 0.000 0.316 43 F C -0.039 175.775 175.800 0.023 0.000 1.076 43 F CA -1.203 56.834 58.000 0.061 0.000 0.921 43 F CB 1.723 40.785 39.000 0.104 0.000 1.209 43 F HN -0.195 nan 8.300 nan 0.000 0.462 44 E N 2.565 122.892 120.200 0.212 0.000 2.133 44 E HA 0.267 4.966 4.350 0.581 0.000 0.274 44 E C -0.490 176.186 176.600 0.128 0.000 0.930 44 E CA -0.905 55.566 56.400 0.118 0.000 0.770 44 E CB 1.045 30.781 29.700 0.059 0.000 1.104 44 E HN 0.634 nan 8.360 nan 0.000 0.403 45 R N 5.162 125.722 120.500 0.100 0.000 2.449 45 R HA 0.097 4.786 4.340 0.581 0.000 0.296 45 R C 0.178 176.514 176.300 0.061 0.000 1.047 45 R CA 0.270 56.416 56.100 0.078 0.000 1.018 45 R CB 0.378 30.718 30.300 0.066 0.000 0.962 45 R HN 0.707 nan 8.270 nan 0.000 0.428 46 I N 2.618 123.217 120.570 0.048 0.000 3.366 46 I HA 0.194 4.713 4.170 0.581 0.000 0.267 46 I C 0.385 176.515 176.117 0.020 0.000 1.149 46 I CA 0.082 61.406 61.300 0.039 0.000 1.436 46 I CB 0.287 38.313 38.000 0.043 0.000 1.379 46 I HN 0.547 nan 8.210 nan 0.000 0.460 47 K N 0.132 120.530 120.400 -0.004 0.000 2.610 47 K HA 0.280 4.949 4.320 0.581 0.000 0.278 47 K C -1.280 175.310 176.600 -0.017 0.000 0.964 47 K CA -0.474 55.815 56.287 0.004 0.000 0.859 47 K CB 2.040 34.546 32.500 0.010 0.000 1.434 47 K HN -0.196 nan 8.250 nan 0.000 0.410 48 T N 3.659 118.225 114.554 0.019 0.000 2.832 48 T HA 0.276 4.974 4.350 0.581 0.000 0.296 48 T C 0.903 175.605 174.700 0.003 0.000 0.968 48 T CA -0.212 61.882 62.100 -0.010 0.000 1.107 48 T CB 0.412 69.293 68.868 0.022 0.000 0.916 48 T HN 0.449 nan 8.240 nan 0.000 0.517 49 L N 2.323 123.467 121.223 -0.132 0.000 2.693 49 L HA 0.452 5.141 4.340 0.581 0.000 0.235 49 L C 1.148 177.840 176.870 -0.297 0.000 1.127 49 L CA -0.278 54.478 54.840 -0.139 0.000 0.914 49 L CB 0.352 42.197 42.059 -0.356 0.000 1.193 49 L HN 0.790 nan 8.230 nan 0.000 0.502 50 G N -0.254 108.134 108.800 -0.685 0.000 2.404 50 G HA2 0.427 4.736 3.960 0.581 0.000 0.298 50 G HA3 0.427 4.736 3.960 0.581 0.000 0.298 50 G C -1.173 173.318 174.900 -0.681 0.000 1.577 50 G CA -0.219 44.288 45.100 -0.988 0.000 0.847 50 G HN -0.152 nan 8.290 nan 0.000 0.598 51 T N -1.515 112.691 114.554 -0.579 0.000 2.912 51 T HA 0.884 5.583 4.350 0.581 0.000 0.299 51 T C 0.278 174.852 174.700 -0.211 0.000 1.052 51 T CA 0.080 62.003 62.100 -0.295 0.000 0.996 51 T CB 2.077 70.842 68.868 -0.171 0.000 1.070 51 T HN 1.808 nan 8.240 nan 0.000 0.465 52 G N 0.295 108.956 108.800 -0.233 0.000 3.176 52 G HA2 0.549 4.858 3.960 0.581 0.000 0.272 52 G HA3 0.549 4.858 3.960 0.581 0.000 0.272 52 G C 0.814 175.570 174.900 -0.241 0.000 1.349 52 G CA -0.243 44.695 45.100 -0.270 0.000 0.953 52 G HN 0.975 nan 8.290 nan 0.000 0.559 53 S N -0.868 114.675 115.700 -0.262 0.000 2.406 53 S HA -0.035 4.784 4.470 0.581 0.000 0.228 53 S C 1.434 176.024 174.600 -0.016 0.000 1.020 53 S CA 1.789 59.929 58.200 -0.099 0.000 0.965 53 S CB -0.357 62.851 63.200 0.013 0.000 0.798 53 S HN 0.919 nan 8.310 nan 0.000 0.488 54 F N -0.439 119.492 119.950 -0.032 0.000 2.798 54 F HA 0.785 5.660 4.527 0.579 0.000 0.328 54 F C 0.524 176.271 175.800 -0.089 0.000 1.098 54 F CA -0.859 57.111 58.000 -0.050 0.000 1.172 54 F CB 0.166 39.147 39.000 -0.033 0.000 1.072 54 F HN 0.307 nan 8.300 nan 0.000 0.555 55 G N 0.998 109.680 108.800 -0.196 0.000 2.600 55 G HA2 0.649 4.958 3.960 0.581 0.000 0.293 55 G HA3 0.649 4.958 3.960 0.581 0.000 0.293 55 G C -1.847 172.935 174.900 -0.197 0.000 1.408 55 G CA -1.064 43.951 45.100 -0.142 0.000 0.782 55 G HN 0.438 nan 8.290 nan 0.000 0.482 56 R N -1.720 118.685 120.500 -0.158 0.000 2.764 56 R HA 0.796 5.484 4.340 0.581 0.000 0.270 56 R C -2.064 174.151 176.300 -0.141 0.000 1.014 56 R CA -0.819 55.180 56.100 -0.167 0.000 0.904 56 R CB 1.778 31.997 30.300 -0.134 0.000 1.236 56 R HN 0.498 nan 8.270 nan 0.000 0.466 57 V N 2.327 122.146 119.914 -0.158 0.000 2.487 57 V HA 0.489 4.958 4.120 0.581 0.000 0.298 57 V C -0.306 175.711 176.094 -0.127 0.000 1.028 57 V CA -0.641 61.587 62.300 -0.119 0.000 0.860 57 V CB 1.689 33.449 31.823 -0.105 0.000 0.991 57 V HN 0.684 nan 8.190 nan 0.000 0.427 58 M N 4.567 124.113 119.600 -0.090 0.000 2.662 58 M HA 0.567 5.396 4.480 0.581 0.000 0.310 58 M C -0.858 175.378 176.300 -0.107 0.000 1.204 58 M CA -0.702 54.545 55.300 -0.088 0.000 0.891 58 M CB 2.558 35.135 32.600 -0.038 0.000 1.732 58 M HN 0.440 nan 8.290 nan 0.000 0.467 59 L N 2.172 123.306 121.223 -0.147 0.000 2.326 59 L HA 0.694 5.383 4.340 0.581 0.000 0.278 59 L C -1.310 175.520 176.870 -0.066 0.000 1.092 59 L CA -0.407 54.296 54.840 -0.229 0.000 0.810 59 L CB 1.218 43.067 42.059 -0.350 0.000 1.153 59 L HN 0.580 nan 8.230 nan 0.000 0.439 60 V N 5.260 125.182 119.914 0.014 0.000 3.130 60 V HA 0.481 4.950 4.120 0.581 0.000 0.310 60 V C -1.119 175.096 176.094 0.201 0.000 1.158 60 V CA -0.828 61.551 62.300 0.132 0.000 1.029 60 V CB 2.680 34.592 31.823 0.148 0.000 1.057 60 V HN 0.844 nan 8.190 nan 0.000 0.436 61 K N 2.273 122.788 120.400 0.190 0.000 2.323 61 K HA 0.464 5.132 4.320 0.581 0.000 0.259 61 K C -1.352 175.385 176.600 0.228 0.000 0.947 61 K CA -0.671 55.638 56.287 0.036 0.000 0.819 61 K CB 1.004 33.415 32.500 -0.148 0.000 1.109 61 K HN 0.901 nan 8.250 nan 0.000 0.429 62 H N 4.317 123.492 119.070 0.175 0.000 2.723 62 H HA 0.126 5.031 4.556 0.583 0.000 0.294 62 H C 0.789 176.075 175.328 -0.070 0.000 1.079 62 H CA 0.035 56.130 56.048 0.078 0.000 1.411 62 H CB 0.901 30.881 29.762 0.364 0.000 1.439 62 H HN 0.682 nan 8.280 nan 0.000 0.474 63 M N 2.756 122.102 119.600 -0.424 0.000 2.159 63 M HA -0.123 4.705 4.480 0.581 0.000 0.263 63 M C 1.865 177.944 176.300 -0.368 0.000 1.063 63 M CA 1.263 56.358 55.300 -0.341 0.000 1.110 63 M CB 0.046 32.471 32.600 -0.291 0.000 1.374 63 M HN 0.637 nan 8.290 nan 0.000 0.411 64 E N -0.421 119.410 120.200 -0.615 0.000 2.077 64 E HA -0.150 4.549 4.350 0.581 0.000 0.193 64 E C 2.179 178.689 176.600 -0.149 0.000 0.989 64 E CA 2.088 58.271 56.400 -0.361 0.000 0.800 64 E CB -0.809 28.668 29.700 -0.371 0.000 0.746 64 E HN 0.663 nan 8.360 nan 0.000 0.452 65 T N -3.768 110.751 114.554 -0.060 0.000 3.014 65 T HA 0.310 5.009 4.350 0.581 0.000 0.250 65 T C 1.512 176.233 174.700 0.035 0.000 1.060 65 T CA 0.750 62.903 62.100 0.088 0.000 1.040 65 T CB 0.469 69.511 68.868 0.290 0.000 0.971 65 T HN 0.256 nan 8.240 nan 0.000 0.497 66 G N 1.860 110.648 108.800 -0.020 0.000 2.143 66 G HA2 -0.230 4.078 3.960 0.581 0.000 0.248 66 G HA3 -0.230 4.078 3.960 0.581 0.000 0.248 66 G C -0.134 174.707 174.900 -0.097 0.000 0.991 66 G CA -0.097 44.965 45.100 -0.064 0.000 0.689 66 G HN 0.605 nan 8.290 nan 0.000 0.522 67 N N 0.333 119.006 118.700 -0.045 0.000 2.515 67 N HA 0.405 5.494 4.740 0.581 0.000 0.279 67 N C -0.218 175.089 175.510 -0.340 0.000 1.164 67 N CA -0.162 52.777 53.050 -0.185 0.000 0.982 67 N CB 0.502 38.827 38.487 -0.270 0.000 1.170 67 N HN 0.300 nan 8.380 nan 0.000 0.474 68 H N 1.137 120.055 119.070 -0.254 0.000 2.463 68 H HA 0.359 5.263 4.556 0.579 0.000 0.332 68 H C -0.643 174.502 175.328 -0.304 0.000 1.127 68 H CA 0.071 56.018 56.048 -0.168 0.000 1.238 68 H CB 0.954 30.647 29.762 -0.114 0.000 1.478 68 H HN 0.476 nan 8.280 nan 0.000 0.499 69 Y N -0.525 119.884 120.300 0.183 0.000 2.638 69 Y HA 0.474 5.368 4.550 0.574 0.000 0.339 69 Y C -0.232 175.692 175.900 0.039 0.000 1.084 69 Y CA -1.068 57.128 58.100 0.160 0.000 1.068 69 Y CB 1.581 40.145 38.460 0.173 0.000 1.294 69 Y HN 0.666 nan 8.280 nan 0.000 0.480 70 A N 2.428 125.409 122.820 0.268 0.000 2.271 70 A HA 0.663 5.332 4.320 0.581 0.000 0.317 70 A C -0.847 176.772 177.584 0.059 0.000 1.245 70 A CA -0.600 51.505 52.037 0.114 0.000 0.857 70 A CB 0.318 19.421 19.000 0.171 0.000 1.175 70 A HN 0.767 nan 8.150 nan 0.000 0.512 71 M N 3.682 123.273 119.600 -0.015 0.000 2.101 71 M HA 0.363 5.192 4.480 0.581 0.000 0.340 71 M C -0.464 175.811 176.300 -0.040 0.000 1.057 71 M CA -0.377 54.888 55.300 -0.059 0.000 0.984 71 M CB 0.802 33.332 32.600 -0.116 0.000 1.560 71 M HN 0.661 nan 8.290 nan 0.000 0.435 72 K N 6.441 126.818 120.400 -0.038 0.000 2.262 72 K HA 0.493 5.162 4.320 0.581 0.000 0.282 72 K C -1.497 175.049 176.600 -0.090 0.000 1.066 72 K CA -0.335 55.923 56.287 -0.048 0.000 0.901 72 K CB 0.636 33.128 32.500 -0.014 0.000 1.089 72 K HN 0.756 nan 8.250 nan 0.000 0.476 73 I N 5.963 126.460 120.570 -0.123 0.000 2.378 73 I HA 0.263 4.782 4.170 0.581 0.000 0.291 73 I C -0.758 175.213 176.117 -0.243 0.000 0.992 73 I CA -1.054 60.094 61.300 -0.254 0.000 1.154 73 I CB 1.327 39.227 38.000 -0.166 0.000 1.315 73 I HN 0.330 nan 8.210 nan 0.000 0.448 74 L N 5.041 126.058 121.223 -0.344 0.000 2.346 74 L HA 0.407 5.095 4.340 0.581 0.000 0.276 74 L C -0.223 176.467 176.870 -0.301 0.000 1.006 74 L CA -0.402 54.319 54.840 -0.198 0.000 0.817 74 L CB 1.591 43.566 42.059 -0.140 0.000 1.272 74 L HN 0.567 nan 8.230 nan 0.000 0.421 75 D N 2.799 123.107 120.400 -0.154 0.000 2.336 75 D HA 0.079 5.067 4.640 0.581 0.000 0.249 75 D C 0.982 177.158 176.300 -0.206 0.000 1.213 75 D CA -0.069 53.830 54.000 -0.168 0.000 0.870 75 D CB 1.211 41.973 40.800 -0.064 0.000 1.076 75 D HN 0.465 nan 8.370 nan 0.000 0.483 76 K N 2.436 122.633 120.400 -0.338 0.000 2.074 76 K HA -0.222 4.446 4.320 0.581 0.000 0.209 76 K C 1.895 178.448 176.600 -0.078 0.000 1.048 76 K CA 1.442 57.489 56.287 -0.400 0.000 0.926 76 K CB 0.188 32.380 32.500 -0.513 0.000 0.713 76 K HN 0.569 nan 8.250 nan 0.000 0.444 77 Q N 0.533 120.304 119.800 -0.049 0.000 2.084 77 Q HA -0.153 4.536 4.340 0.581 0.000 0.202 77 Q C 1.943 177.952 176.000 0.015 0.000 0.978 77 Q CA 1.386 57.193 55.803 0.007 0.000 0.844 77 Q CB -0.048 28.690 28.738 -0.000 0.000 0.898 77 Q HN 0.268 nan 8.270 nan 0.000 0.426 78 K N 0.099 120.504 120.400 0.009 0.000 2.148 78 K HA -0.075 4.593 4.320 0.581 0.000 0.204 78 K C 2.070 178.683 176.600 0.021 0.000 1.050 78 K CA 0.898 57.213 56.287 0.046 0.000 0.942 78 K CB 0.045 32.601 32.500 0.095 0.000 0.724 78 K HN 0.009 nan 8.250 nan 0.000 0.446 79 V N 0.890 120.771 119.914 -0.055 0.000 2.343 79 V HA -0.219 4.250 4.120 0.581 0.000 0.247 79 V C 2.220 178.275 176.094 -0.065 0.000 1.051 79 V CA 1.439 63.618 62.300 -0.201 0.000 1.036 79 V CB -0.249 31.468 31.823 -0.176 0.000 0.654 79 V HN 0.074 nan 8.190 nan 0.000 0.451 80 V N -0.292 119.645 119.914 0.038 0.000 2.295 80 V HA -0.278 4.191 4.120 0.581 0.000 0.246 80 V C 2.451 178.543 176.094 -0.003 0.000 1.049 80 V CA 2.044 64.356 62.300 0.020 0.000 1.024 80 V CB -0.686 31.167 31.823 0.049 0.000 0.648 80 V HN 0.520 nan 8.190 nan 0.000 0.447 81 K N -0.323 120.084 120.400 0.012 0.000 2.103 81 K HA -0.124 4.544 4.320 0.581 0.000 0.207 81 K C 1.733 178.346 176.600 0.022 0.000 1.048 81 K CA 1.305 57.603 56.287 0.018 0.000 0.930 81 K CB -0.230 32.289 32.500 0.031 0.000 0.716 81 K HN 0.371 nan 8.250 nan 0.000 0.444 82 L N 0.838 122.074 121.223 0.022 0.000 2.629 82 L HA 0.062 4.751 4.340 0.581 0.000 0.230 82 L C -0.200 176.677 176.870 0.013 0.000 1.151 82 L CA 0.049 54.916 54.840 0.044 0.000 0.924 82 L CB -0.094 42.026 42.059 0.102 0.000 1.137 82 L HN 0.117 nan 8.230 nan 0.000 0.457 83 K N 0.517 120.904 120.400 -0.022 0.000 3.156 83 K HA -0.230 4.438 4.320 0.581 0.000 0.266 83 K C 0.243 176.799 176.600 -0.074 0.000 0.966 83 K CA 0.178 56.435 56.287 -0.050 0.000 0.719 83 K CB -0.881 31.598 32.500 -0.036 0.000 1.333 83 K HN 0.334 nan 8.250 nan 0.000 0.468 84 Q N -0.526 119.215 119.800 -0.098 0.000 2.172 84 Q HA 0.226 4.915 4.340 0.581 0.000 0.217 84 Q C 1.504 177.462 176.000 -0.070 0.000 0.832 84 Q CA -0.011 55.738 55.803 -0.090 0.000 1.010 84 Q CB 0.310 28.901 28.738 -0.244 0.000 1.133 84 Q HN 0.494 nan 8.270 nan 0.000 0.489 85 I N 0.398 120.913 120.570 -0.091 0.000 2.099 85 I HA -0.322 4.196 4.170 0.581 0.000 0.239 85 I C 2.283 178.371 176.117 -0.049 0.000 1.066 85 I CA 1.499 62.733 61.300 -0.109 0.000 1.324 85 I CB -0.047 37.763 38.000 -0.316 0.000 1.037 85 I HN 0.177 nan 8.210 nan 0.000 0.401 86 E N 0.553 120.699 120.200 -0.091 0.000 2.085 86 E HA -0.246 4.452 4.350 0.581 0.000 0.194 86 E C 2.067 178.740 176.600 0.123 0.000 0.994 86 E CA 1.703 58.089 56.400 -0.023 0.000 0.801 86 E CB -0.229 29.424 29.700 -0.077 0.000 0.743 86 E HN 0.537 nan 8.360 nan 0.000 0.453 87 H N -1.600 117.528 119.070 0.098 0.000 2.387 87 H HA -0.071 4.836 4.556 0.584 0.000 0.299 87 H C 1.858 177.280 175.328 0.157 0.000 1.090 87 H CA 1.364 57.503 56.048 0.152 0.000 1.332 87 H CB 0.172 30.046 29.762 0.187 0.000 1.386 87 H HN 0.147 nan 8.280 nan 0.000 0.516 88 T N 0.716 115.424 114.554 0.258 0.000 2.821 88 T HA -0.076 4.623 4.350 0.581 0.000 0.267 88 T C 2.115 177.020 174.700 0.342 0.000 1.046 88 T CA 0.708 62.965 62.100 0.261 0.000 1.139 88 T CB -0.108 68.889 68.868 0.214 0.000 0.871 88 T HN 0.212 nan 8.240 nan 0.000 0.454 89 L N 1.073 122.477 121.223 0.302 0.000 2.093 89 L HA -0.090 4.599 4.340 0.581 0.000 0.208 89 L C 2.572 179.561 176.870 0.198 0.000 1.085 89 L CA 0.842 55.839 54.840 0.261 0.000 0.755 89 L CB -0.631 41.523 42.059 0.160 0.000 0.904 89 L HN 0.192 nan 8.230 nan 0.000 0.435 90 N N 0.249 119.092 118.700 0.238 0.000 2.058 90 N HA -0.236 4.852 4.740 0.581 0.000 0.191 90 N C 1.751 177.443 175.510 0.304 0.000 1.037 90 N CA 1.476 54.699 53.050 0.288 0.000 0.848 90 N CB -0.216 38.467 38.487 0.326 0.000 1.021 90 N HN 0.400 nan 8.380 nan 0.000 0.422 91 E N 1.040 121.415 120.200 0.292 0.000 2.033 91 E HA -0.231 4.468 4.350 0.581 0.000 0.199 91 E C 1.919 178.648 176.600 0.214 0.000 1.011 91 E CA 1.305 57.885 56.400 0.299 0.000 0.815 91 E CB 0.012 29.877 29.700 0.275 0.000 0.755 91 E HN 0.116 nan 8.360 nan 0.000 0.451 92 K N 1.012 121.492 120.400 0.134 0.000 2.057 92 K HA -0.202 4.467 4.320 0.581 0.000 0.206 92 K C 2.333 178.893 176.600 -0.067 0.000 1.050 92 K CA 1.479 57.730 56.287 -0.061 0.000 0.935 92 K CB -0.317 31.934 32.500 -0.415 0.000 0.715 92 K HN 0.078 nan 8.250 nan 0.000 0.439 93 R N 0.472 120.961 120.500 -0.018 0.000 2.096 93 R HA -0.058 4.631 4.340 0.581 0.000 0.235 93 R C 2.423 178.825 176.300 0.171 0.000 1.127 93 R CA 1.357 57.439 56.100 -0.030 0.000 0.968 93 R CB -0.168 30.054 30.300 -0.130 0.000 0.861 93 R HN 0.233 nan 8.270 nan 0.000 0.440 94 I N 0.469 121.243 120.570 0.341 0.000 2.233 94 I HA -0.261 4.258 4.170 0.581 0.000 0.243 94 I C 2.171 178.461 176.117 0.289 0.000 1.093 94 I CA 0.930 62.525 61.300 0.492 0.000 1.380 94 I CB -0.152 38.173 38.000 0.542 0.000 1.067 94 I HN 0.207 nan 8.210 nan 0.000 0.413 95 L N 0.615 121.902 121.223 0.108 0.000 2.046 95 L HA -0.243 4.446 4.340 0.581 0.000 0.208 95 L C 2.587 179.451 176.870 -0.010 0.000 1.077 95 L CA 1.440 56.242 54.840 -0.063 0.000 0.747 95 L CB -0.575 41.413 42.059 -0.117 0.000 0.896 95 L HN 0.394 nan 8.230 nan 0.000 0.432 96 Q N -0.279 119.519 119.800 -0.003 0.000 2.488 96 Q HA -0.043 4.646 4.340 0.581 0.000 0.211 96 Q C 1.534 177.550 176.000 0.026 0.000 0.967 96 Q CA 1.368 57.158 55.803 -0.022 0.000 0.926 96 Q CB -0.220 28.476 28.738 -0.071 0.000 0.992 96 Q HN 0.344 nan 8.270 nan 0.000 0.506 97 A N 0.316 123.201 122.820 0.108 0.000 2.288 97 A HA 0.390 5.059 4.320 0.581 0.000 0.216 97 A C 0.773 178.582 177.584 0.375 0.000 1.199 97 A CA 0.219 52.341 52.037 0.142 0.000 0.891 97 A CB 0.236 19.209 19.000 -0.045 0.000 0.923 97 A HN 0.315 nan 8.150 nan 0.000 0.500 98 V N -1.683 118.460 119.914 0.382 0.000 3.134 98 V HA 0.639 5.108 4.120 0.581 0.000 0.313 98 V C -0.405 175.861 176.094 0.287 0.000 1.069 98 V CA -0.932 61.631 62.300 0.440 0.000 1.048 98 V CB 1.510 33.574 31.823 0.400 0.000 1.119 98 V HN 0.304 nan 8.190 nan 0.000 0.461 99 N N 0.944 119.836 118.700 0.319 0.000 2.752 99 N HA 0.372 5.460 4.740 0.581 0.000 0.268 99 N C -2.261 173.277 175.510 0.047 0.000 1.190 99 N CA -0.162 52.977 53.050 0.148 0.000 0.897 99 N CB 1.724 40.293 38.487 0.137 0.000 1.515 99 N HN 0.793 nan 8.380 nan 0.000 0.567 100 F N 4.684 124.483 119.950 -0.253 0.000 2.641 100 F HA 0.551 5.405 4.527 0.546 0.000 0.308 100 F C -1.665 173.946 175.800 -0.315 0.000 1.105 100 F CA -1.597 56.164 58.000 -0.399 0.000 0.964 100 F CB 1.868 40.446 39.000 -0.703 0.000 1.294 100 F HN 0.191 nan 8.300 nan 0.000 0.442 101 P HA -0.140 nan 4.420 nan 0.000 0.221 101 P C 0.536 177.500 177.300 -0.560 0.000 1.145 101 P CA 1.540 64.095 63.100 -0.908 0.000 0.795 101 P CB 0.015 30.849 31.700 -1.443 0.000 0.775 102 F N -0.526 119.384 119.950 -0.068 0.000 2.684 102 F HA 0.347 4.925 4.527 0.085 0.000 0.298 102 F C 0.940 176.848 175.800 0.180 0.000 1.120 102 F CA -0.745 57.320 58.000 0.109 0.000 1.332 102 F CB -0.403 38.709 39.000 0.186 0.000 0.986 102 F HN -0.223 nan 8.300 nan 0.000 0.524 103 L N 1.299 122.677 121.223 0.258 0.000 2.362 103 L HA 0.493 5.182 4.340 0.581 0.000 0.275 103 L C -0.152 176.793 176.870 0.125 0.000 0.998 103 L CA -1.409 53.565 54.840 0.223 0.000 0.820 103 L CB 2.134 44.319 42.059 0.209 0.000 1.270 103 L HN -0.143 nan 8.230 nan 0.000 0.415 104 V N 0.555 120.546 119.914 0.127 0.000 2.599 104 V HA 0.144 4.613 4.120 0.581 0.000 0.300 104 V C 0.254 176.367 176.094 0.032 0.000 1.034 104 V CA -0.577 61.778 62.300 0.091 0.000 1.115 104 V CB -0.077 31.819 31.823 0.121 0.000 0.934 104 V HN 0.690 nan 8.190 nan 0.000 0.485 105 K N 4.007 124.426 120.400 0.032 0.000 2.276 105 K HA 0.465 5.133 4.320 0.581 0.000 0.283 105 K C -0.523 176.065 176.600 -0.019 0.000 1.044 105 K CA -0.621 55.665 56.287 -0.001 0.000 0.944 105 K CB 1.370 33.871 32.500 0.002 0.000 1.012 105 K HN 0.697 nan 8.250 nan 0.000 0.472 106 L N 3.574 124.760 121.223 -0.062 0.000 2.281 106 L HA 0.076 4.764 4.340 0.581 0.000 0.285 106 L C 0.826 177.592 176.870 -0.173 0.000 1.074 106 L CA 0.592 55.378 54.840 -0.089 0.000 0.817 106 L CB 0.680 42.687 42.059 -0.086 0.000 1.168 106 L HN 0.617 nan 8.230 nan 0.000 0.434 107 E N 4.164 124.191 120.200 -0.290 0.000 2.162 107 E HA 0.174 4.873 4.350 0.581 0.000 0.193 107 E C -0.537 175.501 176.600 -0.936 0.000 0.953 107 E CA 0.907 56.896 56.400 -0.684 0.000 0.849 107 E CB 0.274 29.404 29.700 -0.951 0.000 0.810 107 E HN 0.506 nan 8.360 nan 0.000 0.470 108 F N -0.617 119.278 119.950 -0.092 0.000 2.662 108 F HA 0.395 5.275 4.527 0.588 0.000 0.312 108 F C -0.241 175.579 175.800 0.033 0.000 1.113 108 F CA -1.121 56.890 58.000 0.017 0.000 0.951 108 F CB 1.830 40.902 39.000 0.121 0.000 1.344 108 F HN -0.274 nan 8.300 nan 0.000 0.462 109 S N 1.089 116.991 115.700 0.336 0.000 2.537 109 S HA 0.915 5.734 4.470 0.581 0.000 0.271 109 S C -1.442 173.367 174.600 0.348 0.000 1.148 109 S CA -0.694 57.601 58.200 0.158 0.000 0.868 109 S CB 2.057 65.225 63.200 -0.055 0.000 1.115 109 S HN 1.062 nan 8.310 nan 0.000 0.461 110 F N -1.006 119.135 119.950 0.319 0.000 2.926 110 F HA 0.840 5.716 4.527 0.581 0.000 0.321 110 F C -1.588 174.438 175.800 0.377 0.000 1.168 110 F CA -1.085 57.070 58.000 0.258 0.000 0.890 110 F CB 0.774 39.803 39.000 0.047 0.000 1.357 110 F HN 0.912 nan 8.300 nan 0.000 0.468 111 K N -0.266 120.397 120.400 0.438 0.000 2.533 111 K HA 0.751 5.419 4.320 0.581 0.000 0.272 111 K C -2.253 174.529 176.600 0.303 0.000 0.985 111 K CA -0.760 55.680 56.287 0.256 0.000 0.876 111 K CB 3.011 35.508 32.500 -0.005 0.000 1.452 111 K HN 0.792 nan 8.250 nan 0.000 0.439 112 D N -0.751 119.798 120.400 0.249 0.000 2.837 112 D HA 0.160 5.149 4.640 0.581 0.000 0.294 112 D C 0.219 176.571 176.300 0.087 0.000 1.158 112 D CA -0.722 53.394 54.000 0.193 0.000 1.073 112 D CB 0.103 41.062 40.800 0.265 0.000 1.419 112 D HN 0.645 nan 8.370 nan 0.000 0.584 113 N N -0.904 117.841 118.700 0.076 0.000 2.094 113 N HA -0.143 4.945 4.740 0.581 0.000 0.191 113 N C 1.079 176.588 175.510 -0.001 0.000 1.023 113 N CA 1.562 54.635 53.050 0.037 0.000 0.857 113 N CB -0.014 38.498 38.487 0.042 0.000 1.013 113 N HN 0.242 nan 8.380 nan 0.000 0.426 114 S N -0.594 115.103 115.700 -0.005 0.000 2.527 114 S HA 0.166 4.984 4.470 0.581 0.000 0.227 114 S C 0.203 174.694 174.600 -0.182 0.000 1.059 114 S CA -0.169 57.992 58.200 -0.065 0.000 0.919 114 S CB 0.397 63.581 63.200 -0.027 0.000 0.805 114 S HN 0.267 nan 8.310 nan 0.000 0.500 115 N N 0.714 119.276 118.700 -0.231 0.000 2.453 115 N HA 0.526 5.615 4.740 0.581 0.000 0.290 115 N C -1.317 173.743 175.510 -0.751 0.000 1.250 115 N CA -0.473 52.249 53.050 -0.547 0.000 0.815 115 N CB 1.330 39.357 38.487 -0.766 0.000 1.381 115 N HN 0.072 nan 8.380 nan 0.000 0.510 116 L N 1.067 121.718 121.223 -0.954 0.000 2.325 116 L HA 0.508 5.197 4.340 0.581 0.000 0.278 116 L C -1.148 175.152 176.870 -0.951 0.000 1.023 116 L CA -0.743 53.504 54.840 -0.988 0.000 0.811 116 L CB 0.742 42.062 42.059 -1.232 0.000 1.249 116 L HN 0.434 nan 8.230 nan 0.000 0.431 117 Y N 2.370 122.390 120.300 -0.467 0.000 2.406 117 Y HA 0.581 5.478 4.550 0.579 0.000 0.340 117 Y C -0.249 175.426 175.900 -0.376 0.000 0.975 117 Y CA -0.673 57.084 58.100 -0.571 0.000 1.056 117 Y CB 2.186 39.875 38.460 -1.285 0.000 1.210 117 Y HN 0.398 nan 8.280 nan 0.000 0.448 118 M N 4.087 123.637 119.600 -0.083 0.000 2.067 118 M HA 0.409 5.238 4.480 0.581 0.000 0.286 118 M C -1.550 174.718 176.300 -0.054 0.000 0.922 118 M CA -0.685 54.601 55.300 -0.024 0.000 0.937 118 M CB 1.664 34.295 32.600 0.052 0.000 1.550 118 M HN 0.319 nan 8.290 nan 0.000 0.433 119 V N 5.037 124.916 119.914 -0.058 0.000 2.364 119 V HA 0.455 4.923 4.120 0.581 0.000 0.272 119 V C 0.048 176.101 176.094 -0.069 0.000 1.036 119 V CA -0.122 62.123 62.300 -0.091 0.000 0.880 119 V CB 0.853 32.590 31.823 -0.144 0.000 0.991 119 V HN 0.871 nan 8.190 nan 0.000 0.460 120 M N 2.636 122.252 119.600 0.027 0.000 2.762 120 M HA 0.517 5.345 4.480 0.581 0.000 0.306 120 M C 0.040 176.507 176.300 0.278 0.000 1.223 120 M CA -0.645 54.708 55.300 0.089 0.000 0.896 120 M CB 1.647 34.301 32.600 0.090 0.000 1.684 120 M HN 0.537 nan 8.290 nan 0.000 0.491 121 E N 0.768 121.126 120.200 0.264 0.000 2.384 121 E HA -0.014 4.685 4.350 0.581 0.000 0.266 121 E C -1.585 175.185 176.600 0.283 0.000 1.012 121 E CA -0.095 56.497 56.400 0.319 0.000 0.901 121 E CB 0.634 30.441 29.700 0.179 0.000 0.967 121 E HN 0.450 nan 8.360 nan 0.000 0.435 122 Y N 4.265 124.636 120.300 0.118 0.000 2.335 122 Y HA 0.270 5.176 4.550 0.593 0.000 0.331 122 Y C -0.841 175.098 175.900 0.064 0.000 1.094 122 Y CA -0.681 57.464 58.100 0.074 0.000 1.253 122 Y CB 0.818 39.299 38.460 0.036 0.000 1.203 122 Y HN 0.219 nan 8.280 nan 0.000 0.508 123 V N 9.913 129.613 119.914 -0.357 0.000 2.257 123 V HA 0.299 4.767 4.120 0.581 0.000 0.269 123 V C -1.529 174.246 176.094 -0.532 0.000 1.040 123 V CA -0.553 61.557 62.300 -0.317 0.000 0.813 123 V CB 0.207 32.025 31.823 -0.009 0.000 1.065 123 V HN 0.866 nan 8.190 nan 0.000 0.457 124 P HA -0.094 nan 4.420 nan 0.000 0.222 124 P C 1.656 178.930 177.300 -0.044 0.000 1.147 124 P CA 1.731 64.525 63.100 -0.511 0.000 0.790 124 P CB 0.088 31.521 31.700 -0.444 0.000 0.780 125 G N -1.154 107.609 108.800 -0.062 0.000 2.479 125 G HA2 0.293 4.601 3.960 0.581 0.000 0.220 125 G HA3 0.293 4.601 3.960 0.581 0.000 0.220 125 G C 1.027 175.950 174.900 0.038 0.000 1.115 125 G CA 1.101 46.227 45.100 0.042 0.000 0.757 125 G HN 0.922 nan 8.290 nan 0.000 0.560 126 G N -0.782 107.900 108.800 -0.197 0.000 2.712 126 G HA2 -0.123 4.186 3.960 0.581 0.000 0.683 126 G HA3 -0.123 4.186 3.960 0.581 0.000 0.683 126 G C -0.490 174.309 174.900 -0.168 0.000 1.320 126 G CA -0.358 44.372 45.100 -0.616 0.000 0.847 126 G HN 0.466 nan 8.290 nan 0.000 0.553 127 E N -0.057 120.034 120.200 -0.181 0.000 2.373 127 E HA 0.292 4.990 4.350 0.581 0.000 0.267 127 E C 1.711 178.411 176.600 0.166 0.000 1.032 127 E CA -0.035 56.409 56.400 0.072 0.000 0.889 127 E CB 1.054 30.847 29.700 0.156 0.000 0.984 127 E HN 0.570 nan 8.360 nan 0.000 0.425 128 M N 3.864 123.579 119.600 0.192 0.000 2.149 128 M HA -0.193 4.635 4.480 0.581 0.000 0.261 128 M C 1.779 178.207 176.300 0.213 0.000 1.064 128 M CA 1.575 57.003 55.300 0.215 0.000 1.102 128 M CB -0.123 32.532 32.600 0.091 0.000 1.369 128 M HN 0.717 nan 8.290 nan 0.000 0.408 129 F N 1.065 121.046 119.950 0.052 0.000 2.045 129 F HA -0.311 4.561 4.527 0.575 0.000 0.297 129 F C 2.176 177.971 175.800 -0.009 0.000 1.114 129 F CA 2.502 60.513 58.000 0.018 0.000 1.207 129 F CB -0.908 38.104 39.000 0.020 0.000 0.964 129 F HN 0.205 nan 8.300 nan 0.000 0.486 130 S N -0.398 115.208 115.700 -0.157 0.000 2.359 130 S HA -0.239 4.580 4.470 0.581 0.000 0.224 130 S C 1.888 176.291 174.600 -0.329 0.000 1.035 130 S CA 1.406 59.403 58.200 -0.338 0.000 1.018 130 S CB -0.737 62.319 63.200 -0.240 0.000 0.876 130 S HN 0.553 nan 8.310 nan 0.000 0.448 131 H N 0.423 119.457 119.070 -0.059 0.000 2.357 131 H HA 0.050 4.953 4.556 0.578 0.000 0.301 131 H C 2.251 177.570 175.328 -0.015 0.000 1.082 131 H CA 1.215 57.258 56.048 -0.010 0.000 1.342 131 H CB -0.671 29.148 29.762 0.095 0.000 1.389 131 H HN 0.233 nan 8.280 nan 0.000 0.511 132 L N 1.162 122.409 121.223 0.040 0.000 2.017 132 L HA -0.139 4.549 4.340 0.581 0.000 0.208 132 L C 2.365 179.053 176.870 -0.303 0.000 1.073 132 L CA 1.464 56.115 54.840 -0.315 0.000 0.745 132 L CB -0.225 41.564 42.059 -0.450 0.000 0.894 132 L HN -0.044 nan 8.230 nan 0.000 0.432 133 R N -0.344 119.941 120.500 -0.358 0.000 2.092 133 R HA -0.113 4.576 4.340 0.581 0.000 0.231 133 R C 2.380 178.551 176.300 -0.215 0.000 1.119 133 R CA 1.522 57.418 56.100 -0.340 0.000 0.970 133 R CB -0.945 29.021 30.300 -0.555 0.000 0.864 133 R HN 0.453 nan 8.270 nan 0.000 0.440 134 R N 0.798 121.186 120.500 -0.186 0.000 2.075 134 R HA -0.001 4.688 4.340 0.581 0.000 0.232 134 R C 2.003 178.262 176.300 -0.069 0.000 1.126 134 R CA 1.337 57.371 56.100 -0.110 0.000 0.963 134 R CB -0.151 30.096 30.300 -0.089 0.000 0.858 134 R HN 0.167 nan 8.270 nan 0.000 0.435 135 I N -0.362 120.180 120.570 -0.047 0.000 3.251 135 I HA 0.137 4.656 4.170 0.581 0.000 0.277 135 I C 1.604 177.698 176.117 -0.039 0.000 1.268 135 I CA 0.623 61.914 61.300 -0.014 0.000 1.449 135 I CB 0.112 38.153 38.000 0.069 0.000 1.083 135 I HN 0.585 nan 8.210 nan 0.000 0.464 136 G N 2.340 111.085 108.800 -0.091 0.000 5.259 136 G HA2 -0.271 4.038 3.960 0.581 0.000 0.288 136 G HA3 -0.271 4.038 3.960 0.581 0.000 0.288 136 G C 0.434 175.246 174.900 -0.147 0.000 1.534 136 G CA 0.150 45.197 45.100 -0.089 0.000 1.031 136 G HN 0.521 nan 8.290 nan 0.000 0.724 137 R N -0.706 119.721 120.500 -0.123 0.000 2.774 137 R HA 0.740 5.429 4.340 0.581 0.000 0.272 137 R C -1.275 175.014 176.300 -0.018 0.000 1.000 137 R CA -0.999 54.995 56.100 -0.176 0.000 0.906 137 R CB 1.020 31.271 30.300 -0.081 0.000 1.227 137 R HN 0.306 nan 8.270 nan 0.000 0.468 138 F N 0.877 120.802 119.950 -0.041 0.000 2.399 138 F HA 0.395 5.269 4.527 0.578 0.000 0.328 138 F C 1.078 176.888 175.800 0.017 0.000 1.084 138 F CA -1.173 56.799 58.000 -0.046 0.000 1.053 138 F CB 1.699 40.564 39.000 -0.224 0.000 1.209 138 F HN 0.767 nan 8.300 nan 0.000 0.502 139 S N 0.538 116.397 115.700 0.265 0.000 2.598 139 S HA 0.085 4.904 4.470 0.581 0.000 0.256 139 S C 0.937 175.641 174.600 0.173 0.000 1.350 139 S CA -0.419 57.868 58.200 0.145 0.000 0.984 139 S CB 0.518 63.767 63.200 0.081 0.000 0.930 139 S HN 0.691 nan 8.310 nan 0.000 0.577 140 E N 0.883 121.166 120.200 0.139 0.000 2.107 140 E HA -0.042 4.656 4.350 0.581 0.000 0.191 140 E C -0.796 175.858 176.600 0.089 0.000 0.982 140 E CA 0.966 57.499 56.400 0.222 0.000 0.809 140 E CB -1.127 28.741 29.700 0.280 0.000 0.756 140 E HN 0.571 nan 8.360 nan 0.000 0.459 141 P HA -0.144 nan 4.420 nan 0.000 0.219 141 P C 0.963 178.202 177.300 -0.102 0.000 1.150 141 P CA 1.158 64.164 63.100 -0.157 0.000 0.814 141 P CB 0.000 31.604 31.700 -0.161 0.000 0.787 142 H N -0.625 118.353 119.070 -0.154 0.000 2.326 142 H HA -0.022 4.879 4.556 0.574 0.000 0.301 142 H C 1.859 177.109 175.328 -0.129 0.000 1.081 142 H CA 1.056 56.954 56.048 -0.250 0.000 1.334 142 H CB -0.037 29.593 29.762 -0.220 0.000 1.385 142 H HN -0.017 nan 8.280 nan 0.000 0.504 143 A N 1.125 124.088 122.820 0.240 0.000 1.969 143 A HA -0.163 4.506 4.320 0.581 0.000 0.218 143 A C 2.343 180.130 177.584 0.338 0.000 1.169 143 A CA 1.365 53.618 52.037 0.359 0.000 0.635 143 A CB -0.555 18.666 19.000 0.369 0.000 0.810 143 A HN 0.478 nan 8.150 nan 0.000 0.445 144 R N -1.528 119.038 120.500 0.110 0.000 2.092 144 R HA -0.136 4.552 4.340 0.581 0.000 0.231 144 R C 1.939 178.210 176.300 -0.048 0.000 1.119 144 R CA 1.732 57.662 56.100 -0.284 0.000 0.970 144 R CB -0.464 29.220 30.300 -1.027 0.000 0.864 144 R HN 0.475 nan 8.270 nan 0.000 0.440 145 F N 0.617 120.424 119.950 -0.239 0.000 2.134 145 F HA -0.213 4.678 4.527 0.606 0.000 0.299 145 F C 1.331 177.022 175.800 -0.182 0.000 1.097 145 F CA 1.441 59.259 58.000 -0.302 0.000 1.264 145 F CB -0.312 38.389 39.000 -0.498 0.000 1.001 145 F HN -0.009 nan 8.300 nan 0.000 0.479 146 Y N 0.334 120.612 120.300 -0.038 0.000 2.220 146 Y HA 0.077 4.968 4.550 0.567 0.000 0.291 146 Y C 2.651 178.513 175.900 -0.063 0.000 1.129 146 Y CA 0.629 58.645 58.100 -0.139 0.000 1.161 146 Y CB -1.590 36.915 38.460 0.075 0.000 0.997 146 Y HN 0.142 nan 8.280 nan 0.000 0.522 147 A N 0.238 123.235 122.820 0.294 0.000 1.940 147 A HA -0.143 4.526 4.320 0.581 0.000 0.219 147 A C 2.482 180.285 177.584 0.366 0.000 1.176 147 A CA 1.930 54.188 52.037 0.369 0.000 0.631 147 A CB -1.171 18.174 19.000 0.575 0.000 0.814 147 A HN 0.386 nan 8.150 nan 0.000 0.446 148 A N -0.801 122.206 122.820 0.312 0.000 1.933 148 A HA -0.210 4.458 4.320 0.581 0.000 0.218 148 A C 2.097 179.812 177.584 0.218 0.000 1.175 148 A CA 1.663 53.864 52.037 0.273 0.000 0.628 148 A CB -0.520 18.415 19.000 -0.109 0.000 0.814 148 A HN 0.656 nan 8.150 nan 0.000 0.444 149 Q N -0.726 119.017 119.800 -0.094 0.000 2.167 149 Q HA -0.087 4.602 4.340 0.581 0.000 0.202 149 Q C 1.848 177.842 176.000 -0.011 0.000 0.970 149 Q CA 1.097 56.728 55.803 -0.286 0.000 0.855 149 Q CB -0.173 28.046 28.738 -0.865 0.000 0.911 149 Q HN 0.603 nan 8.270 nan 0.000 0.438 150 I N -0.162 120.380 120.570 -0.047 0.000 2.353 150 I HA -0.171 4.348 4.170 0.581 0.000 0.248 150 I C 2.210 178.217 176.117 -0.185 0.000 1.119 150 I CA 0.872 62.034 61.300 -0.230 0.000 1.417 150 I CB -0.991 36.811 38.000 -0.330 0.000 1.078 150 I HN 0.054 nan 8.210 nan 0.000 0.421 151 V N 1.367 121.350 119.914 0.116 0.000 2.287 151 V HA -0.263 4.205 4.120 0.581 0.000 0.248 151 V C 2.612 178.848 176.094 0.237 0.000 1.053 151 V CA 1.649 64.108 62.300 0.265 0.000 1.027 151 V CB -0.523 31.372 31.823 0.121 0.000 0.646 151 V HN 0.320 nan 8.190 nan 0.000 0.447 152 L N -0.571 120.813 121.223 0.269 0.000 2.093 152 L HA -0.137 4.551 4.340 0.581 0.000 0.208 152 L C 2.593 179.598 176.870 0.225 0.000 1.085 152 L CA 1.801 56.839 54.840 0.330 0.000 0.755 152 L CB -1.161 41.272 42.059 0.623 0.000 0.904 152 L HN 0.350 nan 8.230 nan 0.000 0.435 153 T N -0.087 114.635 114.554 0.281 0.000 2.746 153 T HA -0.131 4.567 4.350 0.581 0.000 0.267 153 T C 1.716 176.453 174.700 0.062 0.000 1.039 153 T CA 1.232 63.381 62.100 0.081 0.000 1.142 153 T CB -0.225 68.770 68.868 0.212 0.000 0.866 153 T HN 0.066 nan 8.240 nan 0.000 0.444 154 F N 1.485 121.309 119.950 -0.210 0.000 2.186 154 F HA 0.089 4.972 4.527 0.592 0.000 0.299 154 F C 2.460 177.970 175.800 -0.483 0.000 1.090 154 F CA 0.240 57.882 58.000 -0.597 0.000 1.307 154 F CB -0.975 37.417 39.000 -1.014 0.000 1.019 154 F HN 0.293 nan 8.300 nan 0.000 0.489 155 E N -0.529 119.737 120.200 0.110 0.000 2.058 155 E HA -0.303 4.395 4.350 0.581 0.000 0.194 155 E C 2.302 178.907 176.600 0.008 0.000 0.997 155 E CA 1.481 57.955 56.400 0.124 0.000 0.801 155 E CB -0.528 29.239 29.700 0.112 0.000 0.746 155 E HN 0.386 nan 8.360 nan 0.000 0.450 156 Y N 1.249 121.414 120.300 -0.225 0.000 2.049 156 Y HA -0.251 4.664 4.550 0.608 0.000 0.277 156 Y C 2.029 177.782 175.900 -0.245 0.000 1.143 156 Y CA 2.039 59.946 58.100 -0.322 0.000 1.115 156 Y CB -0.558 37.372 38.460 -0.884 0.000 0.975 156 Y HN 0.037 nan 8.280 nan 0.000 0.487 157 L N -0.615 120.428 121.223 -0.300 0.000 1.990 157 L HA -0.332 4.357 4.340 0.581 0.000 0.213 157 L C 2.573 179.302 176.870 -0.235 0.000 1.072 157 L CA 1.783 56.435 54.840 -0.313 0.000 0.755 157 L CB -0.915 41.096 42.059 -0.080 0.000 0.889 157 L HN 0.356 nan 8.230 nan 0.000 0.432 158 H N -0.510 118.409 119.070 -0.251 0.000 2.387 158 H HA -0.120 4.790 4.556 0.590 0.000 0.299 158 H C 2.598 177.797 175.328 -0.215 0.000 1.090 158 H CA 1.390 57.312 56.048 -0.211 0.000 1.332 158 H CB -0.589 29.110 29.762 -0.105 0.000 1.386 158 H HN 0.419 nan 8.280 nan 0.000 0.516 159 S N 0.096 115.735 115.700 -0.101 0.000 2.442 159 S HA -0.086 4.733 4.470 0.581 0.000 0.236 159 S C 1.570 176.011 174.600 -0.264 0.000 1.007 159 S CA 0.788 58.899 58.200 -0.149 0.000 0.965 159 S CB -0.245 62.871 63.200 -0.141 0.000 0.773 159 S HN 0.109 nan 8.310 nan 0.000 0.504 160 L N 1.834 122.801 121.223 -0.427 0.000 2.653 160 L HA 0.348 5.037 4.340 0.581 0.000 0.231 160 L C 0.245 176.838 176.870 -0.460 0.000 1.153 160 L CA 0.235 54.724 54.840 -0.585 0.000 0.933 160 L CB -0.984 40.413 42.059 -1.103 0.000 1.175 160 L HN 0.221 nan 8.230 nan 0.000 0.473 161 D N -0.947 119.274 120.400 -0.299 0.000 3.041 161 D HA -0.185 4.804 4.640 0.581 0.000 0.220 161 D C -0.017 176.137 176.300 -0.243 0.000 1.157 161 D CA 0.460 54.314 54.000 -0.243 0.000 0.876 161 D CB -0.585 40.082 40.800 -0.223 0.000 1.107 161 D HN 0.076 nan 8.370 nan 0.000 0.422 162 L N 0.959 122.039 121.223 -0.238 0.000 2.307 162 L HA 0.515 5.203 4.340 0.581 0.000 0.282 162 L C 0.674 177.496 176.870 -0.081 0.000 1.051 162 L CA -0.472 54.278 54.840 -0.150 0.000 0.804 162 L CB 1.412 43.387 42.059 -0.139 0.000 1.197 162 L HN -0.017 nan 8.230 nan 0.000 0.431 163 I N 2.784 123.301 120.570 -0.089 0.000 2.404 163 I HA 0.156 4.675 4.170 0.581 0.000 0.293 163 I C 0.200 176.280 176.117 -0.063 0.000 0.992 163 I CA -0.641 60.589 61.300 -0.116 0.000 1.149 163 I CB 1.731 39.642 38.000 -0.148 0.000 1.315 163 I HN 0.551 nan 8.210 nan 0.000 0.446 164 Y N 6.229 126.370 120.300 -0.264 0.000 2.201 164 Y HA -0.033 4.887 4.550 0.616 0.000 0.292 164 Y C 1.324 177.126 175.900 -0.163 0.000 1.119 164 Y CA 0.957 58.873 58.100 -0.306 0.000 1.127 164 Y CB 0.145 38.389 38.460 -0.360 0.000 1.019 164 Y HN 0.575 nan 8.280 nan 0.000 0.514 165 R N -0.049 120.276 120.500 -0.292 0.000 3.875 165 R HA -0.244 4.444 4.340 0.581 0.000 0.321 165 R C -0.337 175.804 176.300 -0.264 0.000 1.196 165 R CA 1.057 57.017 56.100 -0.233 0.000 0.868 165 R CB -2.350 27.857 30.300 -0.156 0.000 1.333 165 R HN 0.378 nan 8.270 nan 0.000 0.522 166 D N -0.362 119.674 120.400 -0.606 0.000 2.740 166 D HA 0.150 5.139 4.640 0.581 0.000 0.305 166 D C -0.794 175.430 176.300 -0.126 0.000 1.583 166 D CA -0.494 53.272 54.000 -0.390 0.000 0.790 166 D CB 0.439 40.879 40.800 -0.599 0.000 1.187 166 D HN 0.108 nan 8.370 nan 0.000 0.447 167 L N 2.341 123.670 121.223 0.177 0.000 2.462 167 L HA 0.325 5.013 4.340 0.581 0.000 0.272 167 L C -0.166 176.618 176.870 -0.143 0.000 1.166 167 L CA 0.853 55.899 54.840 0.343 0.000 0.880 167 L CB -0.100 42.281 42.059 0.537 0.000 1.142 167 L HN 0.170 nan 8.230 nan 0.000 0.473 168 K N 2.644 122.935 120.400 -0.183 0.000 2.675 168 K HA 0.322 4.991 4.320 0.581 0.000 0.280 168 K C -2.847 173.695 176.600 -0.097 0.000 0.993 168 K CA -1.289 54.707 56.287 -0.485 0.000 0.863 168 K CB 0.429 32.551 32.500 -0.630 0.000 1.438 168 K HN 0.041 nan 8.250 nan 0.000 0.389 169 P HA -0.181 nan 4.420 nan 0.000 0.218 169 P C 0.279 177.670 177.300 0.152 0.000 1.146 169 P CA 1.397 64.578 63.100 0.135 0.000 0.813 169 P CB 0.156 31.999 31.700 0.238 0.000 0.778 170 E N -1.142 119.089 120.200 0.051 0.000 2.268 170 E HA -0.095 4.603 4.350 0.581 0.000 0.195 170 E C 0.908 177.536 176.600 0.047 0.000 0.995 170 E CA 0.793 57.179 56.400 -0.023 0.000 0.836 170 E CB -0.566 29.006 29.700 -0.212 0.000 0.763 170 E HN 0.249 nan 8.360 nan 0.000 0.491 171 N N -0.067 118.674 118.700 0.068 0.000 2.238 171 N HA 0.160 5.249 4.740 0.581 0.000 0.222 171 N C -0.865 174.742 175.510 0.162 0.000 1.133 171 N CA 0.133 53.262 53.050 0.132 0.000 0.854 171 N CB 0.589 39.177 38.487 0.169 0.000 1.041 171 N HN 0.074 nan 8.380 nan 0.000 0.510 172 L N 0.909 122.210 121.223 0.131 0.000 2.356 172 L HA 0.526 5.214 4.340 0.581 0.000 0.277 172 L C -0.444 176.493 176.870 0.111 0.000 0.996 172 L CA -0.604 54.300 54.840 0.107 0.000 0.822 172 L CB 1.997 44.088 42.059 0.054 0.000 1.256 172 L HN -0.234 nan 8.230 nan 0.000 0.413 173 L N 3.891 125.186 121.223 0.119 0.000 2.334 173 L HA 0.597 5.286 4.340 0.581 0.000 0.272 173 L C -0.419 176.506 176.870 0.091 0.000 1.020 173 L CA -0.637 54.276 54.840 0.122 0.000 0.812 173 L CB 2.367 44.521 42.059 0.157 0.000 1.264 173 L HN 0.453 nan 8.230 nan 0.000 0.439 174 I N 1.271 121.896 120.570 0.092 0.000 2.355 174 I HA 0.210 4.728 4.170 0.581 0.000 0.288 174 I C -0.510 175.640 176.117 0.055 0.000 0.999 174 I CA -0.803 60.544 61.300 0.078 0.000 1.163 174 I CB 1.409 39.457 38.000 0.081 0.000 1.316 174 I HN 0.618 nan 8.210 nan 0.000 0.454 175 D N 4.513 124.960 120.400 0.078 0.000 2.440 175 D HA 0.061 5.050 4.640 0.581 0.000 0.269 175 D C 0.704 177.021 176.300 0.029 0.000 1.249 175 D CA -0.307 53.719 54.000 0.045 0.000 1.055 175 D CB 0.617 41.462 40.800 0.075 0.000 1.104 175 D HN 0.470 nan 8.370 nan 0.000 0.561 176 Q N -1.358 118.458 119.800 0.027 0.000 2.291 176 Q HA -0.138 4.551 4.340 0.581 0.000 0.206 176 Q C 1.663 177.699 176.000 0.060 0.000 0.976 176 Q CA 1.084 56.926 55.803 0.066 0.000 0.875 176 Q CB -0.077 28.727 28.738 0.110 0.000 0.927 176 Q HN 0.532 nan 8.270 nan 0.000 0.450 177 Q N -1.246 118.615 119.800 0.102 0.000 2.360 177 Q HA 0.072 4.761 4.340 0.581 0.000 0.202 177 Q C 0.817 176.950 176.000 0.222 0.000 0.915 177 Q CA 0.450 56.352 55.803 0.164 0.000 0.943 177 Q CB 0.828 29.688 28.738 0.203 0.000 1.064 177 Q HN 0.534 nan 8.270 nan 0.000 0.511 178 G N 0.107 108.987 108.800 0.132 0.000 2.175 178 G HA2 -0.280 4.029 3.960 0.581 0.000 0.244 178 G HA3 -0.280 4.029 3.960 0.581 0.000 0.244 178 G C -0.281 174.775 174.900 0.260 0.000 0.982 178 G CA -0.172 44.967 45.100 0.065 0.000 0.641 178 G HN 0.259 nan 8.290 nan 0.000 0.527 179 Y N 0.378 120.819 120.300 0.235 0.000 2.326 179 Y HA 0.643 5.503 4.550 0.517 0.000 0.324 179 Y C 1.210 177.187 175.900 0.129 0.000 1.291 179 Y CA -1.164 57.067 58.100 0.219 0.000 1.348 179 Y CB 0.558 39.117 38.460 0.164 0.000 1.294 179 Y HN 0.021 nan 8.280 nan 0.000 0.525 180 I N 2.130 122.785 120.570 0.143 0.000 2.581 180 I HA 0.161 4.679 4.170 0.581 0.000 0.288 180 I C -0.306 175.915 176.117 0.174 0.000 1.047 180 I CA -0.870 60.474 61.300 0.073 0.000 1.374 180 I CB 0.826 38.795 38.000 -0.052 0.000 1.423 180 I HN 0.472 nan 8.210 nan 0.000 0.549 181 Q N 4.563 124.457 119.800 0.158 0.000 2.320 181 Q HA 0.394 5.082 4.340 0.581 0.000 0.268 181 Q C -0.911 175.197 176.000 0.180 0.000 1.023 181 Q CA -0.643 55.276 55.803 0.192 0.000 0.744 181 Q CB 2.602 31.436 28.738 0.160 0.000 1.246 181 Q HN 0.327 nan 8.270 nan 0.000 0.462 182 V N 2.162 122.200 119.914 0.207 0.000 2.583 182 V HA 0.420 4.888 4.120 0.581 0.000 0.287 182 V C 0.629 176.909 176.094 0.310 0.000 1.051 182 V CA 0.219 62.642 62.300 0.204 0.000 1.010 182 V CB 1.423 33.316 31.823 0.118 0.000 0.988 182 V HN 0.765 nan 8.190 nan 0.000 0.478 183 T N 1.805 116.564 114.554 0.342 0.000 2.742 183 T HA 0.432 5.130 4.350 0.581 0.000 0.282 183 T C -0.797 174.187 174.700 0.473 0.000 1.025 183 T CA -0.191 62.140 62.100 0.385 0.000 1.020 183 T CB 1.322 70.342 68.868 0.252 0.000 1.317 183 T HN 0.894 nan 8.240 nan 0.000 0.538 184 D N 0.494 121.126 120.400 0.388 0.000 3.729 184 D HA -0.148 4.841 4.640 0.581 0.000 0.242 184 D C -0.673 175.834 176.300 0.346 0.000 1.091 184 D CA 0.336 54.501 54.000 0.275 0.000 1.096 184 D CB -1.104 39.762 40.800 0.110 0.000 0.901 184 D HN 0.400 nan 8.370 nan 0.000 0.416 185 F N 0.647 120.685 119.950 0.146 0.000 2.713 185 F HA 0.346 5.205 4.527 0.554 0.000 0.294 185 F C 2.192 178.019 175.800 0.044 0.000 1.152 185 F CA 0.266 58.365 58.000 0.165 0.000 1.385 185 F CB 0.343 39.478 39.000 0.225 0.000 0.981 185 F HN 0.356 nan 8.300 nan 0.000 0.514 186 G N -0.399 108.407 108.800 0.009 0.000 2.462 186 G HA2 -0.271 4.038 3.960 0.581 0.000 0.220 186 G HA3 -0.271 4.038 3.960 0.581 0.000 0.220 186 G C 1.197 175.962 174.900 -0.225 0.000 1.121 186 G CA 0.824 45.839 45.100 -0.142 0.000 0.758 186 G HN 0.296 nan 8.290 nan 0.000 0.559 187 F N 0.906 120.767 119.950 -0.148 0.000 2.682 187 F HA 0.583 5.458 4.527 0.580 0.000 0.308 187 F C 1.470 177.145 175.800 -0.208 0.000 1.093 187 F CA -1.280 56.536 58.000 -0.305 0.000 1.244 187 F CB -0.183 38.620 39.000 -0.328 0.000 1.052 187 F HN 0.142 nan 8.300 nan 0.000 0.573 188 A N 1.473 124.321 122.820 0.048 0.000 2.498 188 A HA 0.397 5.066 4.320 0.581 0.000 0.239 188 A C 0.349 178.033 177.584 0.167 0.000 1.068 188 A CA 0.139 52.222 52.037 0.076 0.000 0.766 188 A CB 0.184 19.305 19.000 0.203 0.000 1.003 188 A HN 0.303 nan 8.150 nan 0.000 0.497 189 K N 1.343 121.815 120.400 0.120 0.000 2.523 189 K HA 0.402 5.071 4.320 0.581 0.000 0.257 189 K C -0.912 175.725 176.600 0.062 0.000 0.932 189 K CA -0.659 55.712 56.287 0.141 0.000 0.812 189 K CB 1.652 34.222 32.500 0.116 0.000 1.326 189 K HN 0.762 nan 8.250 nan 0.000 0.433 190 R N 3.243 123.786 120.500 0.072 0.000 2.198 190 R HA 0.427 5.115 4.340 0.581 0.000 0.339 190 R C -1.383 174.888 176.300 -0.049 0.000 1.020 190 R CA -0.403 55.642 56.100 -0.091 0.000 0.864 190 R CB 0.805 30.892 30.300 -0.355 0.000 1.105 190 R HN 0.326 nan 8.270 nan 0.000 0.463 191 V N 4.204 124.060 119.914 -0.098 0.000 2.851 191 V HA 0.356 4.825 4.120 0.581 0.000 0.307 191 V C -0.800 175.221 176.094 -0.122 0.000 1.129 191 V CA -1.077 61.169 62.300 -0.088 0.000 0.932 191 V CB 2.304 34.060 31.823 -0.110 0.000 1.024 191 V HN 0.697 nan 8.190 nan 0.000 0.426 192 K N 2.370 122.714 120.400 -0.093 0.000 2.244 192 K HA 0.761 5.429 4.320 0.581 0.000 0.260 192 K C 0.398 176.940 176.600 -0.096 0.000 0.951 192 K CA 0.185 56.416 56.287 -0.095 0.000 0.826 192 K CB 1.881 34.343 32.500 -0.063 0.000 1.108 192 K HN 1.286 nan 8.250 nan 0.000 0.433 193 G N 2.116 110.844 108.800 -0.119 0.000 2.698 193 G HA2 -0.249 4.060 3.960 0.581 0.000 0.225 193 G HA3 -0.249 4.060 3.960 0.581 0.000 0.225 193 G C -0.855 173.904 174.900 -0.236 0.000 1.345 193 G CA -0.870 44.150 45.100 -0.133 0.000 0.871 193 G HN 0.601 nan 8.290 nan 0.000 0.540 194 R N -0.539 119.768 120.500 -0.323 0.000 2.582 194 R HA 0.633 5.322 4.340 0.581 0.000 0.271 194 R C 0.360 176.074 176.300 -0.976 0.000 1.078 194 R CA 0.419 56.129 56.100 -0.649 0.000 1.127 194 R CB 1.133 30.990 30.300 -0.738 0.000 1.038 194 R HN 0.638 nan 8.270 nan 0.000 0.500 195 T N -0.308 113.496 114.554 -1.250 0.000 2.887 195 T HA 0.402 5.100 4.350 0.581 0.000 0.292 195 T C -0.507 173.357 174.700 -1.393 0.000 1.087 195 T CA -0.620 60.844 62.100 -1.059 0.000 1.009 195 T CB 0.908 69.419 68.868 -0.596 0.000 1.203 195 T HN 0.657 nan 8.240 nan 0.000 0.518 196 W N 0.858 121.913 121.300 -0.408 0.000 2.555 196 W HA 0.156 5.166 4.660 0.583 0.000 0.324 196 W C 0.237 176.747 176.519 -0.016 0.000 0.973 196 W CA -0.377 56.834 57.345 -0.223 0.000 1.481 196 W CB -0.093 29.299 29.460 -0.113 0.000 1.064 196 W HN 0.500 nan 8.180 nan 0.000 0.543 197 T N 3.524 118.187 114.554 0.182 0.000 2.908 197 T HA 0.008 4.707 4.350 0.581 0.000 0.301 197 T C 0.146 174.947 174.700 0.168 0.000 1.019 197 T CA 0.423 62.632 62.100 0.182 0.000 1.152 197 T CB 1.236 70.219 68.868 0.192 0.000 0.966 197 T HN -0.125 nan 8.240 nan 0.000 0.540 198 L N 5.765 127.030 121.223 0.071 0.000 2.342 198 L HA 0.421 5.110 4.340 0.581 0.000 0.285 198 L C 0.035 176.816 176.870 -0.148 0.000 1.095 198 L CA -0.370 54.448 54.840 -0.036 0.000 0.843 198 L CB -0.603 41.434 42.059 -0.038 0.000 1.201 198 L HN 1.003 nan 8.230 nan 0.000 0.445 199 C N 2.121 121.240 119.300 -0.302 0.000 3.239 199 C HA 1.003 5.812 4.460 0.581 0.000 0.317 199 C C 0.091 174.754 174.990 -0.546 0.000 1.310 199 C CA 0.121 58.764 59.018 -0.626 0.000 1.371 199 C CB 0.956 27.902 27.740 -1.323 0.000 1.714 199 C HN 1.108 nan 8.230 nan 0.000 0.473 200 G N 1.075 109.627 108.800 -0.414 0.000 2.278 200 G HA2 0.461 4.769 3.960 0.581 0.000 0.265 200 G HA3 0.461 4.769 3.960 0.581 0.000 0.265 200 G C -0.997 173.972 174.900 0.114 0.000 1.329 200 G CA 0.016 45.079 45.100 -0.062 0.000 1.017 200 G HN 1.312 nan 8.290 nan 0.000 0.472 201 T N 2.573 117.219 114.554 0.154 0.000 2.824 201 T HA 0.604 5.303 4.350 0.581 0.000 0.282 201 T C -1.483 173.382 174.700 0.274 0.000 0.993 201 T CA -0.586 61.636 62.100 0.203 0.000 0.967 201 T CB 2.371 71.347 68.868 0.180 0.000 0.960 201 T HN 0.281 nan 8.240 nan 0.000 0.441 202 P HA -0.241 nan 4.420 nan 0.000 0.212 202 P C 1.266 178.774 177.300 0.347 0.000 1.128 202 P CA 1.421 64.744 63.100 0.371 0.000 0.961 202 P CB 0.210 32.050 31.700 0.233 0.000 0.782 203 E N -2.552 117.844 120.200 0.326 0.000 2.233 203 E HA -0.204 4.495 4.350 0.581 0.000 0.199 203 E C 1.538 178.267 176.600 0.215 0.000 1.004 203 E CA 1.284 57.860 56.400 0.294 0.000 0.819 203 E CB -0.710 29.173 29.700 0.305 0.000 0.738 203 E HN 0.498 nan 8.360 nan 0.000 0.478 204 Y N -0.586 119.881 120.300 0.279 0.000 2.458 204 Y HA 0.237 5.138 4.550 0.585 0.000 0.256 204 Y C 0.282 176.365 175.900 0.305 0.000 1.159 204 Y CA -0.317 57.974 58.100 0.319 0.000 1.261 204 Y CB 0.275 38.885 38.460 0.249 0.000 1.119 204 Y HN -0.108 nan 8.280 nan 0.000 0.524 205 L N 0.842 122.222 121.223 0.263 0.000 2.453 205 L HA 0.273 4.961 4.340 0.581 0.000 0.272 205 L C 0.757 177.472 176.870 -0.258 0.000 1.182 205 L CA -0.558 54.279 54.840 -0.006 0.000 0.858 205 L CB 0.376 42.373 42.059 -0.104 0.000 1.120 205 L HN 0.088 nan 8.230 nan 0.000 0.474 206 A N 5.181 127.662 122.820 -0.565 0.000 2.332 206 A HA 0.373 5.041 4.320 0.581 0.000 0.258 206 A C -1.628 175.422 177.584 -0.890 0.000 1.087 206 A CA -1.225 50.084 52.037 -1.213 0.000 0.802 206 A CB 0.163 18.662 19.000 -0.834 0.000 1.042 206 A HN 0.599 nan 8.150 nan 0.000 0.489 207 P HA -0.163 nan 4.420 nan 0.000 0.216 207 P C 0.789 177.841 177.300 -0.412 0.000 1.150 207 P CA 1.652 64.399 63.100 -0.588 0.000 0.837 207 P CB 0.138 31.526 31.700 -0.522 0.000 0.786 208 E N -0.657 119.306 120.200 -0.396 0.000 2.118 208 E HA -0.170 4.529 4.350 0.581 0.000 0.195 208 E C 1.967 178.406 176.600 -0.268 0.000 0.992 208 E CA 1.074 57.321 56.400 -0.256 0.000 0.804 208 E CB -0.946 28.640 29.700 -0.189 0.000 0.741 208 E HN 0.295 nan 8.360 nan 0.000 0.458 209 I N 0.074 120.378 120.570 -0.443 0.000 2.202 209 I HA -0.184 4.334 4.170 0.581 0.000 0.242 209 I C 2.305 178.224 176.117 -0.330 0.000 1.091 209 I CA 0.594 61.619 61.300 -0.457 0.000 1.368 209 I CB -0.183 37.445 38.000 -0.621 0.000 1.058 209 I HN 0.129 nan 8.210 nan 0.000 0.410 210 I N 1.076 121.417 120.570 -0.381 0.000 2.361 210 I HA -0.220 4.299 4.170 0.581 0.000 0.251 210 I C 1.935 177.898 176.117 -0.255 0.000 1.133 210 I CA 1.771 62.832 61.300 -0.399 0.000 1.413 210 I CB -0.194 37.539 38.000 -0.444 0.000 1.073 210 I HN 0.100 nan 8.210 nan 0.000 0.424 211 L N -0.108 120.995 121.223 -0.201 0.000 2.599 211 L HA 0.107 4.796 4.340 0.581 0.000 0.230 211 L C 1.296 178.126 176.870 -0.067 0.000 1.141 211 L CA 0.630 55.397 54.840 -0.122 0.000 0.877 211 L CB -0.573 41.419 42.059 -0.112 0.000 1.009 211 L HN 0.370 nan 8.230 nan 0.000 0.447 212 S N 1.686 117.349 115.700 -0.061 0.000 3.631 212 S HA -0.208 4.611 4.470 0.581 0.000 0.366 212 S C 0.639 175.297 174.600 0.096 0.000 0.993 212 S CA 1.190 59.406 58.200 0.027 0.000 1.167 212 S CB -1.019 62.188 63.200 0.013 0.000 0.909 212 S HN 0.748 nan 8.310 nan 0.000 0.478 213 K N 0.842 121.294 120.400 0.087 0.000 3.237 213 K HA 0.544 5.213 4.320 0.581 0.000 0.197 213 K C 0.507 177.150 176.600 0.071 0.000 1.133 213 K CA -0.274 56.076 56.287 0.106 0.000 0.944 213 K CB 0.405 32.928 32.500 0.038 0.000 0.952 213 K HN 1.105 nan 8.250 nan 0.000 0.515 214 G N 1.867 110.666 108.800 -0.001 0.000 3.295 214 G HA2 -0.270 4.039 3.960 0.581 0.000 0.627 214 G HA3 -0.270 4.039 3.960 0.581 0.000 0.627 214 G C -0.703 173.987 174.900 -0.349 0.000 0.847 214 G CA 0.331 45.073 45.100 -0.596 0.000 0.907 214 G HN 0.696 nan 8.290 nan 0.000 0.502 215 Y N 0.577 120.562 120.300 -0.525 0.000 2.638 215 Y HA 0.836 5.734 4.550 0.579 0.000 0.339 215 Y C -0.103 175.593 175.900 -0.340 0.000 1.084 215 Y CA -1.140 56.755 58.100 -0.342 0.000 1.068 215 Y CB 1.081 39.379 38.460 -0.270 0.000 1.294 215 Y HN 0.839 nan 8.280 nan 0.000 0.480 216 N N -0.815 117.860 118.700 -0.041 0.000 3.294 216 N HA 0.337 5.426 4.740 0.581 0.000 0.355 216 N C -0.259 175.212 175.510 -0.065 0.000 1.497 216 N CA -1.016 51.956 53.050 -0.130 0.000 0.707 216 N CB 0.685 39.086 38.487 -0.144 0.000 1.732 216 N HN 0.633 nan 8.380 nan 0.000 0.640 217 K N -0.658 119.621 120.400 -0.201 0.000 2.442 217 K HA -0.010 4.659 4.320 0.581 0.000 0.199 217 K C 1.486 178.007 176.600 -0.131 0.000 1.044 217 K CA 1.044 57.119 56.287 -0.353 0.000 0.941 217 K CB -0.463 31.517 32.500 -0.865 0.000 0.759 217 K HN 0.557 nan 8.250 nan 0.000 0.472 218 A N 1.694 124.543 122.820 0.047 0.000 2.084 218 A HA -0.151 4.517 4.320 0.581 0.000 0.221 218 A C 2.390 180.106 177.584 0.221 0.000 1.161 218 A CA 1.758 53.934 52.037 0.231 0.000 0.653 218 A CB -0.819 18.293 19.000 0.187 0.000 0.802 218 A HN 0.253 nan 8.150 nan 0.000 0.457 219 V N -2.511 117.448 119.914 0.074 0.000 2.626 219 V HA -0.167 4.302 4.120 0.581 0.000 0.252 219 V C 1.696 177.867 176.094 0.128 0.000 1.067 219 V CA 2.197 64.522 62.300 0.042 0.000 1.081 219 V CB -0.713 31.007 31.823 -0.171 0.000 0.686 219 V HN 0.366 nan 8.190 nan 0.000 0.468 220 D N 0.016 120.400 120.400 -0.026 0.000 2.117 220 D HA -0.115 4.873 4.640 0.581 0.000 0.198 220 D C 1.846 178.246 176.300 0.167 0.000 0.982 220 D CA 1.729 55.637 54.000 -0.153 0.000 0.828 220 D CB -0.309 39.983 40.800 -0.846 0.000 0.967 220 D HN 0.711 nan 8.370 nan 0.000 0.464 221 W N 0.640 122.168 121.300 0.379 0.000 2.402 221 W HA -0.110 4.897 4.660 0.579 0.000 0.286 221 W C 2.382 179.136 176.519 0.393 0.000 1.221 221 W CA -0.163 57.434 57.345 0.419 0.000 1.257 221 W CB -0.338 29.325 29.460 0.339 0.000 1.120 221 W HN 0.101 nan 8.180 nan 0.000 0.551 222 W N 1.363 122.905 121.300 0.403 0.000 2.358 222 W HA -0.194 4.814 4.660 0.579 0.000 0.303 222 W C 1.998 178.693 176.519 0.293 0.000 1.208 222 W CA 2.251 59.769 57.345 0.288 0.000 1.274 222 W CB -0.883 28.683 29.460 0.176 0.000 1.138 222 W HN -0.097 nan 8.180 nan 0.000 0.515 223 A N 1.139 124.306 122.820 0.578 0.000 1.972 223 A HA -0.204 4.464 4.320 0.581 0.000 0.219 223 A C 2.003 179.869 177.584 0.470 0.000 1.169 223 A CA 1.719 54.094 52.037 0.564 0.000 0.635 223 A CB -1.094 18.263 19.000 0.595 0.000 0.810 223 A HN 0.364 nan 8.150 nan 0.000 0.446 224 L N 0.100 121.608 121.223 0.476 0.000 2.046 224 L HA -0.011 4.678 4.340 0.581 0.000 0.208 224 L C 2.346 179.372 176.870 0.261 0.000 1.077 224 L CA 2.318 57.400 54.840 0.403 0.000 0.747 224 L CB -1.028 41.357 42.059 0.544 0.000 0.896 224 L HN 0.276 nan 8.230 nan 0.000 0.432 225 G N -0.840 108.054 108.800 0.157 0.000 2.446 225 G HA2 -0.224 4.085 3.960 0.581 0.000 0.217 225 G HA3 -0.224 4.085 3.960 0.581 0.000 0.217 225 G C 1.497 176.352 174.900 -0.074 0.000 1.168 225 G CA 1.216 46.299 45.100 -0.028 0.000 0.771 225 G HN 0.346 nan 8.290 nan 0.000 0.551 226 V N 0.694 120.522 119.914 -0.144 0.000 2.343 226 V HA -0.131 4.337 4.120 0.581 0.000 0.247 226 V C 2.673 178.776 176.094 0.015 0.000 1.051 226 V CA 1.604 63.772 62.300 -0.221 0.000 1.036 226 V CB -0.529 30.979 31.823 -0.525 0.000 0.654 226 V HN 0.342 nan 8.190 nan 0.000 0.451 227 L N 0.084 121.473 121.223 0.276 0.000 1.994 227 L HA -0.150 4.538 4.340 0.581 0.000 0.208 227 L C 2.218 179.223 176.870 0.225 0.000 1.071 227 L CA 1.956 57.021 54.840 0.376 0.000 0.745 227 L CB -0.495 41.788 42.059 0.374 0.000 0.892 227 L HN 0.213 nan 8.230 nan 0.000 0.431 228 I N -1.731 118.935 120.570 0.160 0.000 2.163 228 I HA -0.361 4.158 4.170 0.581 0.000 0.243 228 I C 2.408 178.514 176.117 -0.017 0.000 1.085 228 I CA 1.765 63.098 61.300 0.055 0.000 1.347 228 I CB -0.601 37.359 38.000 -0.067 0.000 1.044 228 I HN 0.345 nan 8.210 nan 0.000 0.408 229 Y N 1.660 121.890 120.300 -0.116 0.000 2.097 229 Y HA -0.338 4.559 4.550 0.578 0.000 0.282 229 Y C 2.629 178.524 175.900 -0.010 0.000 1.152 229 Y CA 2.222 60.293 58.100 -0.048 0.000 1.136 229 Y CB -0.412 38.028 38.460 -0.033 0.000 0.975 229 Y HN 0.181 nan 8.280 nan 0.000 0.498 230 E N -0.483 119.895 120.200 0.296 0.000 2.077 230 E HA -0.247 4.452 4.350 0.581 0.000 0.193 230 E C 2.238 178.846 176.600 0.014 0.000 0.989 230 E CA 1.609 58.111 56.400 0.170 0.000 0.800 230 E CB -0.226 29.592 29.700 0.196 0.000 0.746 230 E HN 0.543 nan 8.360 nan 0.000 0.452 231 M N -0.150 119.462 119.600 0.020 0.000 2.117 231 M HA -0.149 4.679 4.480 0.581 0.000 0.262 231 M C 2.325 178.571 176.300 -0.090 0.000 1.065 231 M CA 1.578 56.825 55.300 -0.088 0.000 1.114 231 M CB -0.075 32.604 32.600 0.132 0.000 1.361 231 M HN 0.199 nan 8.290 nan 0.000 0.408 232 A N -0.712 122.089 122.820 -0.031 0.000 2.072 232 A HA 0.279 4.947 4.320 0.581 0.000 0.216 232 A C 2.110 179.843 177.584 0.248 0.000 1.156 232 A CA 1.264 53.309 52.037 0.013 0.000 0.701 232 A CB -0.353 18.439 19.000 -0.347 0.000 0.816 232 A HN 0.469 nan 8.150 nan 0.000 0.458 233 A N -2.348 120.508 122.820 0.060 0.000 1.993 233 A HA 0.458 5.127 4.320 0.581 0.000 0.207 233 A C 1.843 179.229 177.584 -0.330 0.000 1.224 233 A CA 1.309 53.197 52.037 -0.248 0.000 0.749 233 A CB -0.245 18.215 19.000 -0.901 0.000 0.884 233 A HN 1.673 nan 8.150 nan 0.000 0.467 234 G N -2.271 106.385 108.800 -0.239 0.000 2.218 234 G HA2 -0.195 4.114 3.960 0.581 0.000 0.216 234 G HA3 -0.195 4.114 3.960 0.581 0.000 0.216 234 G C 0.091 174.991 174.900 0.000 0.000 0.994 234 G CA 0.417 45.447 45.100 -0.117 0.000 0.637 234 G HN 1.468 nan 8.290 nan 0.000 0.505 235 Y N -1.005 119.340 120.300 0.075 0.000 2.562 235 Y HA 0.828 5.728 4.550 0.583 0.000 0.345 235 Y C -2.795 173.240 175.900 0.224 0.000 1.045 235 Y CA -2.794 55.339 58.100 0.055 0.000 1.028 235 Y CB 1.024 39.470 38.460 -0.023 0.000 1.297 235 Y HN 0.075 nan 8.280 nan 0.000 0.463 236 P HA 0.152 nan 4.420 nan 0.000 0.274 236 P C -2.237 175.018 177.300 -0.074 0.000 1.246 236 P CA -1.666 61.516 63.100 0.136 0.000 0.795 236 P CB 1.404 33.176 31.700 0.120 0.000 1.006 237 P HA -0.023 nan 4.420 nan 0.000 0.223 237 P C -0.337 176.254 177.300 -1.182 0.000 1.151 237 P CA 1.319 63.429 63.100 -1.650 0.000 0.787 237 P CB 0.022 30.375 31.700 -2.244 0.000 0.788 238 F N 1.161 121.010 119.950 -0.169 0.000 2.659 238 F HA 0.423 5.298 4.527 0.579 0.000 0.342 238 F C -0.139 175.683 175.800 0.037 0.000 1.168 238 F CA -1.315 56.617 58.000 -0.114 0.000 1.003 238 F CB 0.875 39.838 39.000 -0.061 0.000 1.267 238 F HN -0.217 nan 8.300 nan 0.000 0.463 239 F N 0.752 120.763 119.950 0.102 0.000 2.626 239 F HA 1.019 5.895 4.527 0.581 0.000 0.311 239 F C -0.947 174.865 175.800 0.021 0.000 1.088 239 F CA -1.717 56.320 58.000 0.062 0.000 0.949 239 F CB 1.611 40.647 39.000 0.061 0.000 1.322 239 F HN 0.649 nan 8.300 nan 0.000 0.461 240 A N 1.343 124.320 122.820 0.261 0.000 2.549 240 A HA 0.432 5.101 4.320 0.581 0.000 0.291 240 A C -0.771 176.881 177.584 0.114 0.000 1.034 240 A CA -0.634 51.481 52.037 0.131 0.000 0.655 240 A CB 0.551 19.542 19.000 -0.016 0.000 1.299 240 A HN 0.739 nan 8.150 nan 0.000 0.427 241 D N 0.466 120.910 120.400 0.074 0.000 2.348 241 D HA 0.022 5.011 4.640 0.581 0.000 0.216 241 D C 0.056 176.361 176.300 0.007 0.000 0.970 241 D CA 1.317 55.345 54.000 0.047 0.000 0.889 241 D CB 0.345 41.168 40.800 0.039 0.000 0.912 241 D HN 0.509 nan 8.370 nan 0.000 0.524 242 Q N -0.339 119.444 119.800 -0.027 0.000 2.340 242 Q HA 0.224 4.912 4.340 0.581 0.000 0.268 242 Q C -1.976 173.923 176.000 -0.168 0.000 1.031 242 Q CA -1.903 53.859 55.803 -0.068 0.000 0.804 242 Q CB 2.650 31.355 28.738 -0.055 0.000 1.286 242 Q HN -0.207 nan 8.270 nan 0.000 0.448 243 P HA -0.250 nan 4.420 nan 0.000 0.215 243 P C 1.278 178.000 177.300 -0.963 0.000 1.157 243 P CA 1.520 64.257 63.100 -0.604 0.000 0.874 243 P CB -0.048 31.437 31.700 -0.358 0.000 0.790 244 I N -1.823 118.499 120.570 -0.413 0.000 2.118 244 I HA -0.354 4.164 4.170 0.581 0.000 0.241 244 I C 2.051 178.061 176.117 -0.179 0.000 1.070 244 I CA 1.897 63.095 61.300 -0.169 0.000 1.327 244 I CB -1.564 36.421 38.000 -0.025 0.000 1.034 244 I HN -0.024 nan 8.210 nan 0.000 0.405 245 Q N 1.243 120.945 119.800 -0.164 0.000 2.096 245 Q HA -0.146 4.542 4.340 0.581 0.000 0.204 245 Q C 2.452 178.372 176.000 -0.134 0.000 0.982 245 Q CA 2.013 57.748 55.803 -0.113 0.000 0.850 245 Q CB -0.333 28.353 28.738 -0.085 0.000 0.901 245 Q HN 0.648 nan 8.270 nan 0.000 0.422 246 I N -0.241 120.193 120.570 -0.226 0.000 2.252 246 I HA -0.258 4.261 4.170 0.581 0.000 0.245 246 I C 1.789 177.845 176.117 -0.102 0.000 1.102 246 I CA 1.044 62.247 61.300 -0.162 0.000 1.385 246 I CB -0.327 37.562 38.000 -0.186 0.000 1.064 246 I HN 0.183 nan 8.210 nan 0.000 0.414 247 Y N 1.297 121.561 120.300 -0.060 0.000 2.274 247 Y HA -0.175 4.723 4.550 0.580 0.000 0.290 247 Y C 2.459 178.277 175.900 -0.135 0.000 1.145 247 Y CA 0.560 58.593 58.100 -0.111 0.000 1.203 247 Y CB -1.089 37.320 38.460 -0.085 0.000 0.984 247 Y HN 0.269 nan 8.280 nan 0.000 0.533 248 E N 0.371 120.587 120.200 0.027 0.000 2.110 248 E HA -0.183 4.515 4.350 0.581 0.000 0.193 248 E C 1.959 178.522 176.600 -0.061 0.000 0.988 248 E CA 1.234 57.623 56.400 -0.018 0.000 0.804 248 E CB -0.139 29.548 29.700 -0.021 0.000 0.745 248 E HN 0.496 nan 8.360 nan 0.000 0.458 249 K N 0.497 120.851 120.400 -0.078 0.000 2.097 249 K HA -0.070 4.599 4.320 0.581 0.000 0.205 249 K C 2.141 178.548 176.600 -0.320 0.000 1.050 249 K CA 0.891 57.132 56.287 -0.078 0.000 0.938 249 K CB -0.050 32.480 32.500 0.050 0.000 0.718 249 K HN 0.108 nan 8.250 nan 0.000 0.442 250 I N 1.181 121.425 120.570 -0.544 0.000 2.226 250 I HA -0.235 4.283 4.170 0.581 0.000 0.245 250 I C 2.211 178.102 176.117 -0.376 0.000 1.100 250 I CA 1.133 61.940 61.300 -0.823 0.000 1.374 250 I CB -0.298 37.383 38.000 -0.531 0.000 1.057 250 I HN 0.009 nan 8.210 nan 0.000 0.413 251 V N -1.914 117.860 119.914 -0.234 0.000 3.129 251 V HA -0.068 4.401 4.120 0.581 0.000 0.259 251 V C 2.463 178.510 176.094 -0.079 0.000 1.116 251 V CA 1.133 63.339 62.300 -0.156 0.000 1.127 251 V CB -0.767 30.977 31.823 -0.132 0.000 0.742 251 V HN 0.489 nan 8.190 nan 0.000 0.474 252 S N 1.392 117.053 115.700 -0.066 0.000 2.400 252 S HA 0.039 4.857 4.470 0.581 0.000 0.232 252 S C 1.948 176.559 174.600 0.018 0.000 1.025 252 S CA 1.535 59.724 58.200 -0.018 0.000 0.993 252 S CB -0.897 62.298 63.200 -0.008 0.000 0.808 252 S HN 1.956 nan 8.310 nan 0.000 0.478 253 G N 0.577 109.409 108.800 0.052 0.000 2.136 253 G HA2 -0.217 4.091 3.960 0.581 0.000 0.242 253 G HA3 -0.217 4.091 3.960 0.581 0.000 0.242 253 G C -0.180 174.779 174.900 0.097 0.000 0.989 253 G CA 0.264 45.421 45.100 0.095 0.000 0.682 253 G HN 0.646 nan 8.290 nan 0.000 0.522 254 K N -0.334 120.130 120.400 0.108 0.000 2.270 254 K HA 0.724 5.393 4.320 0.581 0.000 0.255 254 K C -0.703 175.947 176.600 0.084 0.000 0.936 254 K CA -0.807 55.520 56.287 0.066 0.000 0.809 254 K CB 2.980 35.498 32.500 0.031 0.000 1.131 254 K HN 0.096 nan 8.250 nan 0.000 0.427 255 V N 3.256 123.112 119.914 -0.098 0.000 2.777 255 V HA 0.385 4.854 4.120 0.581 0.000 0.306 255 V C -0.858 174.893 176.094 -0.573 0.000 1.112 255 V CA -1.063 61.022 62.300 -0.358 0.000 0.917 255 V CB 1.984 33.530 31.823 -0.462 0.000 1.018 255 V HN 0.668 nan 8.190 nan 0.000 0.426 256 R N 2.806 122.991 120.500 -0.526 0.000 2.532 256 R HA 0.691 5.380 4.340 0.581 0.000 0.295 256 R C -1.436 174.593 176.300 -0.452 0.000 0.968 256 R CA -0.459 55.394 56.100 -0.411 0.000 0.916 256 R CB 1.694 31.879 30.300 -0.192 0.000 1.124 256 R HN 0.514 nan 8.270 nan 0.000 0.463 257 F N 1.953 121.864 119.950 -0.064 0.000 2.495 257 F HA 0.438 5.313 4.527 0.580 0.000 0.327 257 F C -1.585 173.881 175.800 -0.558 0.000 1.103 257 F CA -2.608 55.214 58.000 -0.297 0.000 0.949 257 F CB 1.005 39.931 39.000 -0.122 0.000 1.142 257 F HN 0.254 nan 8.300 nan 0.000 0.457 258 P HA -0.014 nan 4.420 nan 0.000 0.269 258 P C 0.815 177.732 177.300 -0.639 0.000 1.211 258 P CA 0.234 62.818 63.100 -0.859 0.000 0.781 258 P CB 0.738 31.541 31.700 -1.495 0.000 0.877 259 S N 1.107 116.580 115.700 -0.378 0.000 2.399 259 S HA -0.209 4.610 4.470 0.581 0.000 0.231 259 S C 1.582 176.114 174.600 -0.113 0.000 1.022 259 S CA 1.609 59.706 58.200 -0.170 0.000 0.983 259 S CB -0.936 62.228 63.200 -0.060 0.000 0.803 259 S HN 0.671 nan 8.310 nan 0.000 0.480 260 H N -1.285 117.767 119.070 -0.029 0.000 2.547 260 H HA 0.302 5.206 4.556 0.580 0.000 0.272 260 H C 0.076 175.505 175.328 0.168 0.000 0.989 260 H CA -0.106 55.974 56.048 0.054 0.000 1.214 260 H CB -0.723 29.073 29.762 0.055 0.000 1.389 260 H HN 0.248 nan 8.280 nan 0.000 0.577 261 F N 3.153 122.956 119.950 -0.246 0.000 2.578 261 F HA 0.074 4.951 4.527 0.584 0.000 0.376 261 F C 1.034 176.745 175.800 -0.148 0.000 1.085 261 F CA -0.689 57.185 58.000 -0.211 0.000 1.260 261 F CB 0.124 38.904 39.000 -0.368 0.000 1.095 261 F HN 0.297 nan 8.300 nan 0.000 0.573 262 S N 1.285 116.997 115.700 0.020 0.000 2.584 262 S HA 0.099 4.918 4.470 0.581 0.000 0.270 262 S C 1.279 175.838 174.600 -0.068 0.000 1.346 262 S CA -0.207 57.995 58.200 0.004 0.000 1.018 262 S CB 0.902 64.136 63.200 0.056 0.000 0.899 262 S HN 0.667 nan 8.310 nan 0.000 0.542 263 S N 0.976 116.658 115.700 -0.031 0.000 2.383 263 S HA -0.195 4.624 4.470 0.581 0.000 0.229 263 S C 1.100 175.658 174.600 -0.070 0.000 1.030 263 S CA 1.378 59.547 58.200 -0.051 0.000 1.002 263 S CB -0.818 62.374 63.200 -0.013 0.000 0.829 263 S HN 0.782 nan 8.310 nan 0.000 0.467 264 D N 1.612 122.008 120.400 -0.007 0.000 2.097 264 D HA -0.021 4.968 4.640 0.581 0.000 0.197 264 D C 1.962 178.208 176.300 -0.090 0.000 0.984 264 D CA 0.983 55.032 54.000 0.081 0.000 0.826 264 D CB -0.630 40.309 40.800 0.232 0.000 0.973 264 D HN 0.348 nan 8.370 nan 0.000 0.460 265 L N 1.533 122.524 121.223 -0.387 0.000 2.043 265 L HA -0.200 4.489 4.340 0.581 0.000 0.212 265 L C 1.862 178.259 176.870 -0.790 0.000 1.075 265 L CA 1.854 56.121 54.840 -0.954 0.000 0.752 265 L CB -0.393 40.953 42.059 -1.187 0.000 0.891 265 L HN -0.100 nan 8.230 nan 0.000 0.432 266 K N -0.845 119.158 120.400 -0.662 0.000 2.147 266 K HA -0.194 4.475 4.320 0.581 0.000 0.205 266 K C 1.799 178.050 176.600 -0.581 0.000 1.049 266 K CA 1.471 57.204 56.287 -0.924 0.000 0.936 266 K CB -0.271 31.807 32.500 -0.704 0.000 0.722 266 K HN 0.444 nan 8.250 nan 0.000 0.446 267 D N 0.822 121.037 120.400 -0.308 0.000 2.162 267 D HA -0.116 4.873 4.640 0.581 0.000 0.203 267 D C 1.749 177.933 176.300 -0.194 0.000 0.967 267 D CA 0.429 54.354 54.000 -0.125 0.000 0.840 267 D CB 0.118 40.958 40.800 0.067 0.000 0.972 267 D HN -0.018 nan 8.370 nan 0.000 0.482 268 L N 0.169 121.157 121.223 -0.392 0.000 2.141 268 L HA -0.079 4.609 4.340 0.581 0.000 0.209 268 L C 1.570 178.180 176.870 -0.433 0.000 1.094 268 L CA 1.284 55.710 54.840 -0.690 0.000 0.763 268 L CB -0.549 41.024 42.059 -0.809 0.000 0.908 268 L HN 0.161 nan 8.230 nan 0.000 0.437 269 L N -0.269 120.719 121.223 -0.392 0.000 2.270 269 L HA -0.008 4.681 4.340 0.581 0.000 0.210 269 L C 2.748 179.586 176.870 -0.054 0.000 1.104 269 L CA 1.085 55.804 54.840 -0.201 0.000 0.804 269 L CB -0.663 41.321 42.059 -0.127 0.000 0.937 269 L HN 0.161 nan 8.230 nan 0.000 0.450 270 R N -0.348 120.115 120.500 -0.062 0.000 2.081 270 R HA -0.134 4.555 4.340 0.581 0.000 0.235 270 R C 1.894 178.159 176.300 -0.058 0.000 1.131 270 R CA 1.621 57.745 56.100 0.039 0.000 0.960 270 R CB -0.440 29.874 30.300 0.023 0.000 0.856 270 R HN 0.390 nan 8.270 nan 0.000 0.436 271 N N 0.035 118.593 118.700 -0.237 0.000 2.270 271 N HA -0.089 4.999 4.740 0.581 0.000 0.181 271 N C 1.321 176.747 175.510 -0.139 0.000 1.016 271 N CA 0.599 53.431 53.050 -0.363 0.000 0.870 271 N CB 0.006 37.779 38.487 -1.190 0.000 0.979 271 N HN 0.006 nan 8.380 nan 0.000 0.431 272 L N 0.303 121.461 121.223 -0.108 0.000 2.095 272 L HA 0.133 4.821 4.340 0.581 0.000 0.204 272 L C 0.600 177.470 176.870 -0.000 0.000 1.080 272 L CA 1.247 56.113 54.840 0.042 0.000 0.759 272 L CB -0.474 41.599 42.059 0.023 0.000 0.914 272 L HN 0.181 nan 8.230 nan 0.000 0.439 273 L N 0.576 121.698 121.223 -0.168 0.000 2.796 273 L HA 0.180 4.869 4.340 0.581 0.000 0.235 273 L C -0.032 176.902 176.870 0.107 0.000 1.344 273 L CA -0.275 54.280 54.840 -0.475 0.000 1.245 273 L CB -0.378 41.394 42.059 -0.478 0.000 1.556 273 L HN 0.173 nan 8.230 nan 0.000 0.423 274 Q N 0.240 120.239 119.800 0.332 0.000 2.390 274 Q HA 0.159 4.847 4.340 0.581 0.000 0.249 274 Q C 0.597 176.853 176.000 0.426 0.000 0.996 274 Q CA -0.110 55.887 55.803 0.323 0.000 0.899 274 Q CB 1.635 30.502 28.738 0.214 0.000 1.216 274 Q HN 0.239 nan 8.270 nan 0.000 0.465 275 V N 2.777 122.898 119.914 0.346 0.000 2.828 275 V HA -0.120 4.348 4.120 0.581 0.000 0.260 275 V C 0.696 176.835 176.094 0.076 0.000 1.101 275 V CA 1.761 64.157 62.300 0.161 0.000 1.123 275 V CB -0.362 31.515 31.823 0.091 0.000 0.704 275 V HN 0.770 nan 8.190 nan 0.000 0.493 276 D N 1.937 122.404 120.400 0.112 0.000 2.500 276 D HA 0.087 5.076 4.640 0.581 0.000 0.219 276 D C 1.254 177.616 176.300 0.103 0.000 1.137 276 D CA -0.423 53.625 54.000 0.080 0.000 0.946 276 D CB 0.966 41.812 40.800 0.078 0.000 1.022 276 D HN 0.229 nan 8.370 nan 0.000 0.518 277 L N 2.795 124.067 121.223 0.081 0.000 2.651 277 L HA -0.032 4.656 4.340 0.581 0.000 0.236 277 L C 1.016 177.944 176.870 0.096 0.000 1.173 277 L CA 1.006 55.908 54.840 0.102 0.000 0.843 277 L CB -2.482 39.613 42.059 0.060 0.000 0.964 277 L HN 0.285 nan 8.230 nan 0.000 0.454 278 T N -2.023 112.579 114.554 0.079 0.000 3.264 278 T HA 0.343 5.042 4.350 0.581 0.000 0.257 278 T C 0.807 175.558 174.700 0.085 0.000 0.976 278 T CA 0.082 62.223 62.100 0.069 0.000 0.908 278 T CB -0.342 68.555 68.868 0.047 0.000 1.082 278 T HN 0.773 nan 8.240 nan 0.000 0.567 279 K N -0.516 119.955 120.400 0.119 0.000 2.509 279 K HA 0.125 4.793 4.320 0.581 0.000 0.168 279 K C 0.149 176.877 176.600 0.214 0.000 1.582 279 K CA -0.700 55.675 56.287 0.146 0.000 1.067 279 K CB -0.122 32.452 32.500 0.124 0.000 1.432 279 K HN 0.169 nan 8.250 nan 0.000 0.541 280 R N 1.708 122.339 120.500 0.218 0.000 2.347 280 R HA 0.182 4.870 4.340 0.581 0.000 0.304 280 R C -0.718 175.789 176.300 0.345 0.000 1.072 280 R CA -0.501 55.766 56.100 0.278 0.000 0.980 280 R CB 0.262 30.740 30.300 0.297 0.000 0.986 280 R HN -0.074 nan 8.270 nan 0.000 0.448 281 F N 3.126 123.121 119.950 0.076 0.000 2.642 281 F HA 0.028 4.902 4.527 0.579 0.000 0.371 281 F C 1.778 177.521 175.800 -0.095 0.000 1.120 281 F CA 1.861 59.855 58.000 -0.010 0.000 1.331 281 F CB 0.564 39.555 39.000 -0.015 0.000 1.044 281 F HN 0.912 nan 8.300 nan 0.000 0.594 282 G N 2.700 111.370 108.800 -0.217 0.000 2.317 282 G HA2 -0.371 3.938 3.960 0.581 0.000 0.227 282 G HA3 -0.371 3.938 3.960 0.581 0.000 0.227 282 G C 0.894 175.764 174.900 -0.049 0.000 1.042 282 G CA 0.370 45.153 45.100 -0.529 0.000 0.623 282 G HN 0.685 nan 8.290 nan 0.000 0.509 283 N N 0.439 119.196 118.700 0.096 0.000 2.273 283 N HA 0.470 5.559 4.740 0.581 0.000 0.231 283 N C 0.645 176.191 175.510 0.060 0.000 1.134 283 N CA -0.091 53.035 53.050 0.126 0.000 0.856 283 N CB -0.034 38.555 38.487 0.170 0.000 1.068 283 N HN 0.533 nan 8.380 nan 0.000 0.510 284 L N 0.062 121.288 121.223 0.005 0.000 2.376 284 L HA 0.365 5.053 4.340 0.581 0.000 0.267 284 L C 1.409 178.256 176.870 -0.038 0.000 1.035 284 L CA -0.978 53.855 54.840 -0.013 0.000 0.800 284 L CB 0.759 42.794 42.059 -0.040 0.000 1.290 284 L HN 0.000 nan 8.230 nan 0.000 0.462 285 K N -0.367 120.013 120.400 -0.033 0.000 2.113 285 K HA -0.150 4.518 4.320 0.581 0.000 0.208 285 K C 1.120 177.684 176.600 -0.060 0.000 1.047 285 K CA 1.550 57.815 56.287 -0.036 0.000 0.928 285 K CB -0.559 31.925 32.500 -0.026 0.000 0.716 285 K HN 0.358 nan 8.250 nan 0.000 0.446 286 N N 0.837 119.479 118.700 -0.096 0.000 2.461 286 N HA 0.046 5.135 4.740 0.581 0.000 0.188 286 N C 0.952 176.371 175.510 -0.152 0.000 1.134 286 N CA 0.902 53.877 53.050 -0.126 0.000 0.878 286 N CB 0.205 38.593 38.487 -0.165 0.000 0.972 286 N HN 0.437 nan 8.380 nan 0.000 0.456 287 G N 1.100 109.821 108.800 -0.132 0.000 2.614 287 G HA2 -0.372 3.937 3.960 0.581 0.000 0.303 287 G HA3 -0.372 3.937 3.960 0.581 0.000 0.303 287 G C 0.932 175.675 174.900 -0.262 0.000 1.270 287 G CA 0.319 45.344 45.100 -0.126 0.000 0.988 287 G HN 0.206 nan 8.290 nan 0.000 0.551 288 V N 1.714 121.474 119.914 -0.256 0.000 3.078 288 V HA -0.081 4.388 4.120 0.581 0.000 0.265 288 V C 2.464 178.301 176.094 -0.428 0.000 1.122 288 V CA 2.605 64.635 62.300 -0.450 0.000 1.141 288 V CB -0.683 30.965 31.823 -0.293 0.000 0.735 288 V HN 0.615 nan 8.190 nan 0.000 0.498 289 N N 0.608 119.116 118.700 -0.320 0.000 2.309 289 N HA -0.122 4.966 4.740 0.581 0.000 0.182 289 N C 1.367 176.703 175.510 -0.291 0.000 1.018 289 N CA 1.444 54.324 53.050 -0.284 0.000 0.876 289 N CB -0.345 38.024 38.487 -0.198 0.000 0.972 289 N HN 0.526 nan 8.380 nan 0.000 0.434 290 D N 0.568 120.714 120.400 -0.423 0.000 2.263 290 D HA -0.015 4.974 4.640 0.581 0.000 0.208 290 D C 1.928 177.942 176.300 -0.477 0.000 0.971 290 D CA 0.430 54.033 54.000 -0.661 0.000 0.867 290 D CB 0.171 40.227 40.800 -1.240 0.000 0.929 290 D HN 0.355 nan 8.370 nan 0.000 0.492 291 I N 0.362 120.744 120.570 -0.312 0.000 2.385 291 I HA -0.122 4.397 4.170 0.581 0.000 0.244 291 I C 2.112 178.263 176.117 0.057 0.000 1.089 291 I CA 0.515 61.805 61.300 -0.016 0.000 1.410 291 I CB 0.086 37.944 38.000 -0.237 0.000 1.117 291 I HN -0.176 nan 8.210 nan 0.000 0.429 292 K N 0.842 121.092 120.400 -0.251 0.000 2.147 292 K HA -0.103 4.565 4.320 0.581 0.000 0.205 292 K C 1.064 177.786 176.600 0.203 0.000 1.049 292 K CA 1.115 57.220 56.287 -0.302 0.000 0.936 292 K CB -0.180 31.782 32.500 -0.898 0.000 0.722 292 K HN 0.267 nan 8.250 nan 0.000 0.446 293 N N 0.514 119.292 118.700 0.130 0.000 2.268 293 N HA -0.056 5.033 4.740 0.581 0.000 0.204 293 N C -0.211 175.462 175.510 0.271 0.000 1.124 293 N CA 0.161 53.325 53.050 0.191 0.000 0.838 293 N CB 0.077 38.603 38.487 0.065 0.000 0.994 293 N HN 0.252 nan 8.380 nan 0.000 0.489 294 H N 1.456 120.720 119.070 0.324 0.000 2.615 294 H HA 0.092 4.998 4.556 0.582 0.000 0.363 294 H C 0.701 176.225 175.328 0.328 0.000 1.148 294 H CA 0.279 56.545 56.048 0.363 0.000 1.401 294 H CB 1.385 31.447 29.762 0.499 0.000 1.461 294 H HN -0.225 nan 8.280 nan 0.000 0.588 295 K N 2.992 123.332 120.400 -0.099 0.000 2.077 295 K HA -0.232 4.436 4.320 0.581 0.000 0.213 295 K C 1.850 178.630 176.600 0.301 0.000 1.051 295 K CA 1.910 58.236 56.287 0.064 0.000 0.929 295 K CB -0.593 31.853 32.500 -0.090 0.000 0.715 295 K HN 0.624 nan 8.250 nan 0.000 0.451 296 W N -0.276 121.238 121.300 0.357 0.000 2.387 296 W HA -0.097 4.908 4.660 0.576 0.000 0.272 296 W C 0.732 177.165 176.519 -0.144 0.000 1.224 296 W CA 1.090 58.440 57.345 0.009 0.000 1.210 296 W CB -0.044 29.300 29.460 -0.194 0.000 1.125 296 W HN 0.007 nan 8.180 nan 0.000 0.572 297 F N -0.463 119.608 119.950 0.202 0.000 2.695 297 F HA 0.303 5.176 4.527 0.577 0.000 0.303 297 F C 2.124 177.904 175.800 -0.033 0.000 1.091 297 F CA 0.393 58.393 58.000 -0.001 0.000 1.300 297 F CB -0.919 38.257 39.000 0.294 0.000 1.071 297 F HN -0.097 nan 8.300 nan 0.000 0.578 298 A N 0.099 123.010 122.820 0.151 0.000 1.997 298 A HA -0.284 4.385 4.320 0.581 0.000 0.221 298 A C 2.271 179.855 177.584 -0.000 0.000 1.172 298 A CA 2.556 54.645 52.037 0.086 0.000 0.645 298 A CB -1.269 17.761 19.000 0.050 0.000 0.813 298 A HN 0.385 nan 8.150 nan 0.000 0.454 299 T N -3.822 110.682 114.554 -0.083 0.000 3.129 299 T HA 0.139 4.837 4.350 0.581 0.000 0.251 299 T C 0.620 175.216 174.700 -0.174 0.000 1.117 299 T CA 0.728 62.754 62.100 -0.124 0.000 1.034 299 T CB -0.481 68.291 68.868 -0.160 0.000 0.968 299 T HN 0.212 nan 8.240 nan 0.000 0.526 300 T N 3.502 117.915 114.554 -0.234 0.000 2.794 300 T HA 0.200 4.899 4.350 0.581 0.000 0.296 300 T C -0.343 174.078 174.700 -0.465 0.000 0.949 300 T CA -0.372 61.468 62.100 -0.433 0.000 1.101 300 T CB 0.938 69.347 68.868 -0.765 0.000 0.905 300 T HN 0.206 nan 8.240 nan 0.000 0.516 301 D N 2.612 122.823 120.400 -0.315 0.000 2.524 301 D HA 0.102 5.091 4.640 0.581 0.000 0.222 301 D C 0.515 176.752 176.300 -0.104 0.000 1.142 301 D CA -0.741 53.172 54.000 -0.145 0.000 0.973 301 D CB 0.061 40.831 40.800 -0.051 0.000 1.025 301 D HN 0.621 nan 8.370 nan 0.000 0.519 302 W N 2.175 123.494 121.300 0.033 0.000 2.292 302 W HA -0.266 4.732 4.660 0.563 0.000 0.304 302 W C 1.882 178.442 176.519 0.068 0.000 1.228 302 W CA 0.282 57.648 57.345 0.035 0.000 1.241 302 W CB -0.320 29.137 29.460 -0.006 0.000 1.142 302 W HN 0.420 nan 8.180 nan 0.000 0.520 303 I N 0.219 120.935 120.570 0.244 0.000 2.353 303 I HA -0.181 4.338 4.170 0.581 0.000 0.248 303 I C 2.550 178.769 176.117 0.170 0.000 1.119 303 I CA 1.629 63.033 61.300 0.174 0.000 1.417 303 I CB -1.526 36.539 38.000 0.108 0.000 1.078 303 I HN -0.029 nan 8.210 nan 0.000 0.421 304 A N 0.664 123.557 122.820 0.122 0.000 1.933 304 A HA -0.153 4.516 4.320 0.581 0.000 0.218 304 A C 2.232 179.909 177.584 0.156 0.000 1.175 304 A CA 1.679 53.778 52.037 0.102 0.000 0.628 304 A CB -0.837 18.199 19.000 0.060 0.000 0.814 304 A HN 0.314 nan 8.150 nan 0.000 0.444 305 I N -1.834 118.848 120.570 0.186 0.000 2.202 305 I HA -0.203 4.316 4.170 0.581 0.000 0.242 305 I C 2.322 178.680 176.117 0.400 0.000 1.091 305 I CA 1.387 62.853 61.300 0.276 0.000 1.368 305 I CB -0.799 37.300 38.000 0.164 0.000 1.058 305 I HN 0.552 nan 8.210 nan 0.000 0.410 306 Y N 1.379 121.804 120.300 0.209 0.000 2.224 306 Y HA -0.248 4.655 4.550 0.588 0.000 0.289 306 Y C 2.330 178.127 175.900 -0.172 0.000 1.146 306 Y CA 1.653 59.754 58.100 0.002 0.000 1.182 306 Y CB -0.329 38.046 38.460 -0.140 0.000 0.983 306 Y HN 0.273 nan 8.280 nan 0.000 0.524 307 Q N 0.144 119.857 119.800 -0.145 0.000 2.435 307 Q HA 0.028 4.717 4.340 0.581 0.000 0.207 307 Q C 0.184 176.019 176.000 -0.275 0.000 0.956 307 Q CA 0.617 56.268 55.803 -0.253 0.000 0.917 307 Q CB 0.131 28.841 28.738 -0.048 0.000 0.997 307 Q HN 0.385 nan 8.270 nan 0.000 0.497 308 R N 0.314 120.683 120.500 -0.219 0.000 3.656 308 R HA -0.186 4.503 4.340 0.581 0.000 0.297 308 R C 0.340 176.600 176.300 -0.067 0.000 1.166 308 R CA 1.180 57.029 56.100 -0.417 0.000 0.799 308 R CB -1.809 28.000 30.300 -0.819 0.000 1.285 308 R HN 0.401 nan 8.270 nan 0.000 0.477 309 K N -0.853 119.581 120.400 0.056 0.000 2.387 309 K HA 0.210 4.878 4.320 0.581 0.000 0.198 309 K C 0.403 177.075 176.600 0.119 0.000 1.022 309 K CA -0.112 56.213 56.287 0.064 0.000 1.128 309 K CB 0.774 33.289 32.500 0.025 0.000 0.853 309 K HN -0.030 nan 8.250 nan 0.000 0.523 310 V N 3.189 123.254 119.914 0.251 0.000 2.644 310 V HA 0.072 4.541 4.120 0.581 0.000 0.295 310 V C -0.267 175.898 176.094 0.119 0.000 1.053 310 V CA -0.928 61.485 62.300 0.189 0.000 0.987 310 V CB 1.328 33.316 31.823 0.276 0.000 1.006 310 V HN 0.347 nan 8.190 nan 0.000 0.472 311 E N 3.025 123.183 120.200 -0.070 0.000 2.265 311 E HA 0.475 5.174 4.350 0.581 0.000 0.272 311 E C 0.127 176.438 176.600 -0.482 0.000 1.067 311 E CA -0.168 56.119 56.400 -0.189 0.000 0.900 311 E CB 0.133 29.720 29.700 -0.187 0.000 1.017 311 E HN 0.774 nan 8.360 nan 0.000 0.431 312 A N 4.864 127.386 122.820 -0.496 0.000 2.462 312 A HA 0.291 4.959 4.320 0.581 0.000 0.243 312 A C -1.364 175.767 177.584 -0.755 0.000 1.076 312 A CA -1.096 50.416 52.037 -0.875 0.000 0.773 312 A CB 0.080 18.812 19.000 -0.447 0.000 1.010 312 A HN 0.592 nan 8.150 nan 0.000 0.493 313 P HA 0.137 nan 4.420 nan 0.000 0.236 313 P C -0.457 176.553 177.300 -0.482 0.000 1.177 313 P CA 0.797 63.398 63.100 -0.831 0.000 0.773 313 P CB 0.040 30.892 31.700 -1.415 0.000 0.878 314 F N -0.258 119.397 119.950 -0.492 0.000 2.652 314 F HA 0.363 5.237 4.527 0.579 0.000 0.320 314 F C -2.266 173.428 175.800 -0.176 0.000 1.115 314 F CA -1.437 56.392 58.000 -0.285 0.000 1.053 314 F CB 0.907 39.766 39.000 -0.235 0.000 1.297 314 F HN -0.417 nan 8.300 nan 0.000 0.471 315 I N 7.771 127.913 120.570 -0.714 0.000 2.354 315 I HA 0.328 4.847 4.170 0.581 0.000 0.286 315 I C -2.084 173.501 176.117 -0.887 0.000 1.007 315 I CA -2.041 58.853 61.300 -0.676 0.000 1.167 315 I CB 1.260 39.087 38.000 -0.288 0.000 1.320 315 I HN 0.423 nan 8.210 nan 0.000 0.458 316 P HA 0.154 nan 4.420 nan 0.000 0.271 316 P C -0.618 176.628 177.300 -0.090 0.000 1.233 316 P CA -0.373 62.442 63.100 -0.475 0.000 0.789 316 P CB 1.419 32.992 31.700 -0.211 0.000 0.951 317 K N 0.986 121.428 120.400 0.070 0.000 2.281 317 K HA 0.702 5.371 4.320 0.581 0.000 0.242 317 K C -1.024 175.699 176.600 0.205 0.000 0.971 317 K CA -0.751 55.575 56.287 0.065 0.000 0.834 317 K CB 0.800 33.306 32.500 0.011 0.000 1.181 317 K HN 0.539 nan 8.250 nan 0.000 0.435 318 F N -0.293 119.674 119.950 0.029 0.000 2.650 318 F HA 0.462 5.339 4.527 0.584 0.000 0.310 318 F C -0.215 175.608 175.800 0.038 0.000 1.112 318 F CA -0.923 57.105 58.000 0.047 0.000 0.986 318 F CB 1.399 40.430 39.000 0.051 0.000 1.285 318 F HN 0.303 nan 8.300 nan 0.000 0.440 319 K N 1.879 122.352 120.400 0.122 0.000 2.444 319 K HA 0.605 5.273 4.320 0.581 0.000 0.193 319 K C 0.254 176.932 176.600 0.130 0.000 1.024 319 K CA 0.414 56.716 56.287 0.026 0.000 1.077 319 K CB 0.288 32.822 32.500 0.056 0.000 0.833 319 K HN 1.097 nan 8.250 nan 0.000 0.517 320 G N 0.592 109.666 108.800 0.458 0.000 2.339 320 G HA2 0.111 4.420 3.960 0.581 0.000 0.302 320 G HA3 0.111 4.420 3.960 0.581 0.000 0.302 320 G C -3.170 171.960 174.900 0.384 0.000 1.425 320 G CA -1.220 44.155 45.100 0.458 0.000 0.899 320 G HN -0.194 nan 8.290 nan 0.000 0.619 321 P HA 0.397 nan 4.420 nan 0.000 0.271 321 P C 1.059 178.226 177.300 -0.221 0.000 1.216 321 P CA 1.587 64.676 63.100 -0.019 0.000 0.776 321 P CB 1.272 33.033 31.700 0.101 0.000 0.881 322 G N 1.811 110.315 108.800 -0.493 0.000 2.241 322 G HA2 -0.234 4.075 3.960 0.581 0.000 0.244 322 G HA3 -0.234 4.075 3.960 0.581 0.000 0.244 322 G C 0.141 174.934 174.900 -0.180 0.000 0.998 322 G CA 0.306 44.945 45.100 -0.769 0.000 0.621 322 G HN 0.742 nan 8.290 nan 0.000 0.519 323 D N 0.914 121.331 120.400 0.028 0.000 2.443 323 D HA 0.451 5.440 4.640 0.581 0.000 0.239 323 D C 1.489 177.940 176.300 0.250 0.000 1.136 323 D CA 1.378 55.468 54.000 0.149 0.000 0.879 323 D CB 0.709 41.648 40.800 0.232 0.000 1.195 323 D HN 0.504 nan 8.370 nan 0.000 0.443 324 T N -1.002 113.696 114.554 0.241 0.000 3.337 324 T HA 0.102 4.800 4.350 0.581 0.000 0.299 324 T C 1.329 176.239 174.700 0.350 0.000 0.998 324 T CA 0.158 62.472 62.100 0.357 0.000 0.948 324 T CB -0.513 68.483 68.868 0.214 0.000 1.170 324 T HN 0.281 nan 8.240 nan 0.000 0.508 325 S N 1.720 117.573 115.700 0.256 0.000 2.474 325 S HA -0.047 4.772 4.470 0.581 0.000 0.235 325 S C 1.471 176.167 174.600 0.160 0.000 0.997 325 S CA 0.325 58.637 58.200 0.187 0.000 0.949 325 S CB -0.589 62.699 63.200 0.146 0.000 0.766 325 S HN 0.475 nan 8.310 nan 0.000 0.517 326 N N 0.542 119.346 118.700 0.174 0.000 2.383 326 N HA 0.277 5.365 4.740 0.581 0.000 0.192 326 N C -1.044 174.321 175.510 -0.242 0.000 1.141 326 N CA 0.280 53.313 53.050 -0.028 0.000 0.851 326 N CB -0.031 38.425 38.487 -0.052 0.000 0.976 326 N HN 0.418 nan 8.380 nan 0.000 0.465 327 F N 0.390 120.418 119.950 0.130 0.000 2.546 327 F HA 0.291 5.160 4.527 0.571 0.000 0.320 327 F C 0.686 176.564 175.800 0.131 0.000 1.076 327 F CA -1.149 56.948 58.000 0.162 0.000 0.928 327 F CB 1.337 40.467 39.000 0.217 0.000 1.189 327 F HN -0.246 nan 8.300 nan 0.000 0.465 328 D N 1.103 121.684 120.400 0.301 0.000 2.363 328 D HA 0.082 5.071 4.640 0.581 0.000 0.240 328 D C -0.619 175.706 176.300 0.042 0.000 1.236 328 D CA 0.164 54.208 54.000 0.074 0.000 0.927 328 D CB 0.642 41.375 40.800 -0.111 0.000 1.150 328 D HN 0.374 nan 8.370 nan 0.000 0.458 329 D N 0.004 120.338 120.400 -0.110 0.000 2.210 329 D HA 0.281 5.270 4.640 0.581 0.000 0.249 329 D C -0.495 175.653 176.300 -0.253 0.000 1.062 329 D CA 0.072 54.041 54.000 -0.052 0.000 0.891 329 D CB 0.823 41.612 40.800 -0.018 0.000 1.186 329 D HN 0.235 nan 8.370 nan 0.000 0.432 330 Y N -0.096 120.237 120.300 0.055 0.000 2.512 330 Y HA 0.152 5.050 4.550 0.580 0.000 0.348 330 Y C 0.106 176.024 175.900 0.030 0.000 0.990 330 Y CA -1.283 56.841 58.100 0.040 0.000 1.033 330 Y CB 1.359 39.839 38.460 0.034 0.000 1.259 330 Y HN 0.216 nan 8.280 nan 0.000 0.461 331 E N 0.832 121.138 120.200 0.177 0.000 2.417 331 E HA 0.066 4.765 4.350 0.581 0.000 0.261 331 E C -1.053 175.607 176.600 0.101 0.000 1.000 331 E CA -0.175 56.289 56.400 0.107 0.000 0.919 331 E CB 0.398 30.146 29.700 0.082 0.000 0.955 331 E HN 0.226 nan 8.360 nan 0.000 0.455 332 E N 3.125 123.371 120.200 0.076 0.000 2.129 332 E HA 0.095 4.794 4.350 0.581 0.000 0.283 332 E C -0.554 176.074 176.600 0.045 0.000 1.080 332 E CA -0.077 56.359 56.400 0.060 0.000 0.867 332 E CB 0.787 30.519 29.700 0.054 0.000 1.056 332 E HN 0.678 nan 8.360 nan 0.000 0.404 333 E N 2.338 122.560 120.200 0.038 0.000 2.222 333 E HA 0.160 4.858 4.350 0.581 0.000 0.267 333 E C -0.566 176.052 176.600 0.029 0.000 0.963 333 E CA -0.736 55.682 56.400 0.030 0.000 0.837 333 E CB 1.034 30.748 29.700 0.024 0.000 1.183 333 E HN 0.170 nan 8.360 nan 0.000 0.403 334 E N 2.027 122.244 120.200 0.029 0.000 2.343 334 E HA 0.185 4.883 4.350 0.581 0.000 0.269 334 E C -0.200 176.421 176.600 0.035 0.000 1.047 334 E CA -0.361 56.059 56.400 0.033 0.000 0.874 334 E CB 0.724 30.442 29.700 0.031 0.000 1.033 334 E HN 0.395 nan 8.360 nan 0.000 0.409 335 I N 3.302 123.901 120.570 0.048 0.000 2.291 335 I HA 0.173 4.692 4.170 0.581 0.000 0.290 335 I C 0.262 176.418 176.117 0.064 0.000 1.050 335 I CA -0.505 60.833 61.300 0.063 0.000 1.245 335 I CB -0.025 38.035 38.000 0.100 0.000 1.405 335 I HN 0.144 nan 8.210 nan 0.000 0.478 336 R N 4.387 124.917 120.500 0.050 0.000 2.540 336 R HA 0.696 5.384 4.340 0.581 0.000 0.287 336 R C -0.731 175.602 176.300 0.054 0.000 0.980 336 R CA -0.616 55.512 56.100 0.046 0.000 0.966 336 R CB 1.801 32.119 30.300 0.030 0.000 1.106 336 R HN 0.312 nan 8.270 nan 0.000 0.480 337 V N 1.416 121.364 119.914 0.057 0.000 2.419 337 V HA 0.270 4.738 4.120 0.581 0.000 0.287 337 V C 0.050 176.170 176.094 0.043 0.000 1.017 337 V CA -0.824 61.513 62.300 0.062 0.000 0.844 337 V CB 1.437 33.315 31.823 0.092 0.000 1.011 337 V HN 0.839 nan 8.190 nan 0.000 0.429 338 S N 3.474 119.193 115.700 0.030 0.000 2.569 338 S HA 0.199 5.018 4.470 0.581 0.000 0.274 338 S C 1.381 175.997 174.600 0.028 0.000 1.353 338 S CA -0.045 58.169 58.200 0.024 0.000 1.023 338 S CB 0.374 63.584 63.200 0.017 0.000 0.876 338 S HN 0.726 nan 8.310 nan 0.000 0.540 339 I N 0.364 120.948 120.570 0.024 0.000 3.564 339 I HA 0.248 4.767 4.170 0.581 0.000 0.294 339 I C -0.024 176.107 176.117 0.023 0.000 1.289 339 I CA 0.051 61.366 61.300 0.024 0.000 1.325 339 I CB -0.315 37.697 38.000 0.020 0.000 1.039 339 I HN 0.224 nan 8.210 nan 0.000 0.474 340 N N 2.596 121.309 118.700 0.022 0.000 2.284 340 N HA 0.232 5.320 4.740 0.581 0.000 0.300 340 N C -0.878 174.645 175.510 0.022 0.000 1.047 340 N CA -0.474 52.589 53.050 0.021 0.000 0.821 340 N CB 2.123 40.620 38.487 0.017 0.000 1.337 340 N HN 0.239 nan 8.380 nan 0.000 0.482 341 E N 1.391 121.606 120.200 0.025 0.000 2.414 341 E HA -0.035 4.664 4.350 0.581 0.000 0.263 341 E C 0.295 176.910 176.600 0.024 0.000 1.000 341 E CA -0.036 56.381 56.400 0.027 0.000 0.914 341 E CB 0.634 30.354 29.700 0.033 0.000 0.948 341 E HN 0.277 nan 8.360 nan 0.000 0.444 342 K N 2.683 123.095 120.400 0.020 0.000 2.121 342 K HA 0.099 4.768 4.320 0.581 0.000 0.203 342 K C 0.575 177.205 176.600 0.050 0.000 1.041 342 K CA 0.637 56.938 56.287 0.023 0.000 0.969 342 K CB 0.210 32.710 32.500 0.001 0.000 0.799 342 K HN 0.496 nan 8.250 nan 0.000 0.456 343 C N 1.171 120.524 119.300 0.089 0.000 3.206 343 C HA 0.349 5.157 4.460 0.581 0.000 0.206 343 C C 1.678 176.786 174.990 0.197 0.000 1.836 343 C CA -1.089 58.024 59.018 0.158 0.000 1.382 343 C CB -0.296 27.621 27.740 0.295 0.000 2.405 343 C HN 0.550 nan 8.230 nan 0.000 0.516 344 G N 3.099 111.967 108.800 0.113 0.000 2.631 344 G HA2 -0.324 3.985 3.960 0.581 0.000 0.219 344 G HA3 -0.324 3.985 3.960 0.581 0.000 0.219 344 G C 1.880 176.832 174.900 0.087 0.000 1.214 344 G CA 1.779 46.941 45.100 0.102 0.000 0.785 344 G HN 0.598 nan 8.290 nan 0.000 0.596 345 K N 1.024 121.444 120.400 0.033 0.000 2.020 345 K HA -0.146 4.523 4.320 0.581 0.000 0.212 345 K C 2.033 178.592 176.600 -0.068 0.000 1.050 345 K CA 2.050 58.332 56.287 -0.009 0.000 0.929 345 K CB -0.988 31.497 32.500 -0.025 0.000 0.714 345 K HN 0.318 nan 8.250 nan 0.000 0.443 346 E N 0.184 120.298 120.200 -0.144 0.000 2.171 346 E HA -0.115 4.584 4.350 0.581 0.000 0.197 346 E C 1.091 177.320 176.600 -0.618 0.000 0.997 346 E CA 1.394 57.542 56.400 -0.419 0.000 0.810 346 E CB -0.306 29.030 29.700 -0.607 0.000 0.738 346 E HN 0.481 nan 8.360 nan 0.000 0.467 347 F N -0.591 119.348 119.950 -0.018 0.000 2.735 347 F HA 0.206 5.081 4.527 0.580 0.000 0.304 347 F C 1.694 177.527 175.800 0.056 0.000 1.119 347 F CA -0.050 57.954 58.000 0.006 0.000 1.280 347 F CB 0.068 39.023 39.000 -0.075 0.000 0.994 347 F HN -0.071 nan 8.300 nan 0.000 0.520 348 S N 0.517 116.296 115.700 0.131 0.000 2.374 348 S HA -0.314 4.505 4.470 0.581 0.000 0.227 348 S C 1.786 176.457 174.600 0.119 0.000 1.037 348 S CA 1.871 60.136 58.200 0.109 0.000 1.024 348 S CB -0.699 62.529 63.200 0.047 0.000 0.861 348 S HN 0.699 nan 8.310 nan 0.000 0.456 349 E N -0.063 120.198 120.200 0.101 0.000 2.427 349 E HA 0.082 4.780 4.350 0.581 0.000 0.196 349 E C 0.710 177.380 176.600 0.117 0.000 1.028 349 E CA -0.276 56.165 56.400 0.068 0.000 0.864 349 E CB -0.363 29.338 29.700 0.003 0.000 0.813 349 E HN 0.566 nan 8.360 nan 0.000 0.514 350 F N 0.000 119.990 119.950 0.067 0.000 2.286 350 F HA 0.000 4.875 4.527 0.581 0.000 0.279 350 F CA 0.000 58.042 58.000 0.071 0.000 1.383 350 F CB 0.000 39.072 39.000 0.120 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574