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 3pdi_1_A DATA FIRST_RESID 24 DATA SEQUENCE GCAKPKPGAT DGGCSFDGAQ IALLPVADVA HIVHGPIACA GSSWDNRGTR DATA SEQUENCE SSGPDLYRIG MTTDLTENDV IMGRAEKRLF HAIRQAVESY SPPAVFVYNT DATA SEQUENCE CVPALIGDDV DAVCKAAAER FGTPVIPVDS AGFYGTKNLG NRIAGEAMLK DATA SEQUENCE YVIGTREPDP LPVGSERPGI RVHDVNLIGE YNIAGEFWHV LPLLDELGLR DATA SEQUENCE VLCTLAGDAR YREVQTMHRA EVNMMVCSKA MLNVARKLQE TYGTPWFEGS DATA SEQUENCE FYGITDTSQA LRDFARLLDD PDLTARTEAL IAREEAKVRA ALEPWRARLE DATA SEQUENCE GKRVLLYTGG VKSWSVVSAL QDLGMKVVAT GTKKSTEEDK ARIRELMGDD DATA SEQUENCE VKMLDEGNAR VLLKTVDEYQ ADILIAGGRN MYTALKGRVP FLDINQEREF DATA SEQUENCE GYAGYDGMLE LVRQLCITLE CPVWEAV 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 24 G C 0.000 174.918 174.900 0.030 0.000 0.946 24 G CA 0.000 45.115 45.100 0.025 0.000 0.502 25 C N -2.175 117.145 119.300 0.033 0.000 2.858 25 C HA 0.857 5.296 4.460 -0.035 0.000 0.379 25 C C 0.382 175.397 174.990 0.041 0.000 1.069 25 C CA -0.178 58.864 59.018 0.040 0.000 1.038 25 C CB 0.914 28.681 27.740 0.046 0.000 1.416 25 C HN 2.532 nan 8.230 nan 0.000 0.576 26 A N 1.268 124.113 122.820 0.042 0.000 1.472 26 A HA 0.768 5.067 4.320 -0.035 0.000 0.214 26 A C 0.195 177.805 177.584 0.043 0.000 1.836 26 A CA 1.285 53.346 52.037 0.040 0.000 1.436 26 A CB -0.095 18.924 19.000 0.032 0.000 1.362 26 A HN 2.540 nan 8.150 nan 0.000 0.359 27 K N -0.126 120.299 120.400 0.042 0.000 2.954 27 K HA -0.047 4.252 4.320 -0.035 0.000 0.971 27 K C -3.637 172.984 176.600 0.036 0.000 1.507 27 K CA 0.584 56.897 56.287 0.043 0.000 1.220 27 K CB -1.384 31.147 32.500 0.051 0.000 3.366 27 K HN 0.319 nan 8.250 nan 0.000 0.111 28 P HA 0.471 nan 4.420 nan 0.000 0.306 28 P C -0.968 176.350 177.300 0.029 0.000 1.415 28 P CA -0.763 62.354 63.100 0.029 0.000 0.959 28 P CB 1.194 32.911 31.700 0.028 0.000 1.003 29 K N 3.504 123.919 120.400 0.026 0.000 2.559 29 K HA 0.052 4.351 4.320 -0.035 0.000 0.279 29 K C -1.455 175.159 176.600 0.023 0.000 0.967 29 K CA -0.305 55.997 56.287 0.025 0.000 1.000 29 K CB -0.859 31.653 32.500 0.020 0.000 0.890 29 K HN 0.382 nan 8.250 nan 0.000 0.501 30 P HA -0.238 nan 4.420 nan 0.000 0.015 30 P C -0.730 176.583 177.300 0.023 0.000 0.595 30 P CA 1.348 64.461 63.100 0.022 0.000 1.033 30 P CB -0.777 30.933 31.700 0.017 0.000 1.904 31 G N -0.735 108.081 108.800 0.028 0.000 2.760 31 G HA2 0.503 4.442 3.960 -0.035 0.000 0.285 31 G HA3 0.503 4.442 3.960 -0.035 0.000 0.285 31 G C 0.511 175.434 174.900 0.039 0.000 1.496 31 G CA 0.215 45.334 45.100 0.031 0.000 1.026 31 G HN 0.261 nan 8.290 nan 0.000 0.536 32 A N 1.979 124.825 122.820 0.044 0.000 2.767 32 A HA -0.210 4.089 4.320 -0.035 0.000 0.282 32 A C 1.303 178.919 177.584 0.054 0.000 1.416 32 A CA 1.624 53.695 52.037 0.056 0.000 0.932 32 A CB -2.210 16.834 19.000 0.072 0.000 0.979 32 A HN 1.768 nan 8.150 nan 0.000 0.616 33 T N 0.935 115.515 114.554 0.044 0.000 3.781 33 T HA 0.482 4.811 4.350 -0.035 0.000 0.286 33 T C -0.380 174.346 174.700 0.044 0.000 1.277 33 T CA 0.234 62.361 62.100 0.045 0.000 1.136 33 T CB -0.326 68.566 68.868 0.040 0.000 1.202 33 T HN 0.649 nan 8.240 nan 0.000 0.884 34 D N 0.212 120.642 120.400 0.050 0.000 2.803 34 D HA 0.504 5.123 4.640 -0.035 0.000 0.218 34 D C 0.381 176.715 176.300 0.056 0.000 1.245 34 D CA -0.978 53.051 54.000 0.048 0.000 0.821 34 D CB 1.485 42.309 40.800 0.040 0.000 1.626 34 D HN 0.456 nan 8.370 nan 0.000 0.487 35 G N -0.102 108.731 108.800 0.055 0.000 3.847 35 G HA2 0.467 4.406 3.960 -0.035 0.000 0.189 35 G HA3 0.467 4.406 3.960 -0.035 0.000 0.189 35 G C 0.548 175.478 174.900 0.051 0.000 0.907 35 G CA 0.844 45.977 45.100 0.056 0.000 0.893 35 G HN 1.420 nan 8.290 nan 0.000 0.379 36 G N -0.937 107.899 108.800 0.060 0.000 2.662 36 G HA2 0.263 4.202 3.960 -0.035 0.000 0.686 36 G HA3 0.263 4.202 3.960 -0.035 0.000 0.686 36 G C 0.356 175.302 174.900 0.077 0.000 1.271 36 G CA -0.134 45.005 45.100 0.066 0.000 0.816 36 G HN 1.562 nan 8.290 nan 0.000 0.608 37 C N 0.022 119.383 119.300 0.102 0.000 2.633 37 C HA 0.648 5.087 4.460 -0.035 0.000 0.345 37 C C 2.324 177.366 174.990 0.088 0.000 1.384 37 C CA 0.164 59.253 59.018 0.117 0.000 2.418 37 C CB 0.489 28.322 27.740 0.155 0.000 2.425 37 C HN 1.012 nan 8.230 nan 0.000 0.705 38 S N -0.122 115.631 115.700 0.088 0.000 2.419 38 S HA -0.143 4.306 4.470 -0.035 0.000 0.233 38 S C 1.280 175.895 174.600 0.026 0.000 1.016 38 S CA 1.625 59.847 58.200 0.038 0.000 0.974 38 S CB -0.569 62.639 63.200 0.012 0.000 0.786 38 S HN 0.798 nan 8.310 nan 0.000 0.492 39 F N 2.976 122.882 119.950 -0.073 0.000 2.051 39 F HA -0.177 4.329 4.527 -0.035 0.000 0.296 39 F C 2.207 177.961 175.800 -0.076 0.000 1.122 39 F CA 1.891 59.849 58.000 -0.070 0.000 1.201 39 F CB -0.661 38.297 39.000 -0.071 0.000 0.978 39 F HN 0.081 nan 8.300 nan 0.000 0.472 40 D N 0.416 120.669 120.400 -0.245 0.000 2.192 40 D HA -0.247 4.372 4.640 -0.035 0.000 0.189 40 D C 2.395 178.516 176.300 -0.297 0.000 1.007 40 D CA 2.068 55.874 54.000 -0.323 0.000 0.859 40 D CB -1.076 39.696 40.800 -0.047 0.000 0.936 40 D HN 0.460 nan 8.370 nan 0.000 0.447 41 G N 0.265 108.973 108.800 -0.154 0.000 2.446 41 G HA2 -0.194 3.745 3.960 -0.035 0.000 0.217 41 G HA3 -0.194 3.745 3.960 -0.035 0.000 0.217 41 G C 1.804 176.625 174.900 -0.132 0.000 1.168 41 G CA 1.992 47.022 45.100 -0.116 0.000 0.771 41 G HN 0.509 nan 8.290 nan 0.000 0.551 42 A N 0.038 122.782 122.820 -0.126 0.000 1.908 42 A HA -0.108 4.191 4.320 -0.035 0.000 0.218 42 A C 2.313 179.833 177.584 -0.106 0.000 1.181 42 A CA 1.922 53.935 52.037 -0.040 0.000 0.627 42 A CB -0.450 18.596 19.000 0.078 0.000 0.818 42 A HN 0.426 nan 8.150 nan 0.000 0.445 43 Q N -0.844 118.688 119.800 -0.446 0.000 2.224 43 Q HA -0.082 4.237 4.340 -0.035 0.000 0.203 43 Q C 1.838 177.645 176.000 -0.321 0.000 0.970 43 Q CA 0.812 56.275 55.803 -0.567 0.000 0.865 43 Q CB -0.158 28.029 28.738 -0.918 0.000 0.922 43 Q HN 0.644 nan 8.270 nan 0.000 0.445 44 I N -0.200 120.202 120.570 -0.282 0.000 2.546 44 I HA -0.156 3.993 4.170 -0.035 0.000 0.255 44 I C 1.975 177.918 176.117 -0.290 0.000 1.163 44 I CA 0.872 61.995 61.300 -0.294 0.000 1.457 44 I CB -0.811 37.012 38.000 -0.294 0.000 1.092 44 I HN 0.046 nan 8.210 nan 0.000 0.434 45 A N -0.134 122.632 122.820 -0.089 0.000 2.063 45 A HA 0.181 4.480 4.320 -0.035 0.000 0.211 45 A C 2.149 179.898 177.584 0.275 0.000 1.177 45 A CA 0.303 52.434 52.037 0.157 0.000 0.759 45 A CB -0.020 19.079 19.000 0.166 0.000 0.857 45 A HN 0.340 nan 8.150 nan 0.000 0.468 46 L N -1.040 120.326 121.223 0.239 0.000 2.575 46 L HA 0.219 4.538 4.340 -0.035 0.000 0.228 46 L C 2.054 179.175 176.870 0.418 0.000 1.075 46 L CA 0.097 55.189 54.840 0.420 0.000 0.867 46 L CB -0.149 42.288 42.059 0.630 0.000 1.097 46 L HN 0.262 nan 8.230 nan 0.000 0.485 47 L N 1.052 122.324 121.223 0.082 0.000 2.079 47 L HA -0.123 4.196 4.340 -0.035 0.000 0.210 47 L C -0.748 175.952 176.870 -0.283 0.000 1.081 47 L CA 1.242 55.902 54.840 -0.301 0.000 0.752 47 L CB -1.106 40.763 42.059 -0.316 0.000 0.896 47 L HN 0.238 nan 8.230 nan 0.000 0.433 48 P HA 0.022 nan 4.420 nan 0.000 0.254 48 P C -0.527 176.693 177.300 -0.132 0.000 1.631 48 P CA 0.538 63.452 63.100 -0.309 0.000 0.861 48 P CB -0.111 31.558 31.700 -0.052 0.000 1.663 49 V N 0.630 120.551 119.914 0.012 0.000 2.259 49 V HA 0.323 4.422 4.120 -0.035 0.000 0.267 49 V C 1.576 177.760 176.094 0.149 0.000 1.051 49 V CA -0.093 62.278 62.300 0.119 0.000 0.830 49 V CB 0.350 32.310 31.823 0.228 0.000 1.080 49 V HN 0.127 nan 8.190 nan 0.000 0.467 50 A N 3.743 126.629 122.820 0.110 0.000 1.930 50 A HA -0.134 4.165 4.320 -0.035 0.000 0.217 50 A C 1.790 179.526 177.584 0.253 0.000 1.175 50 A CA 1.746 53.961 52.037 0.297 0.000 0.627 50 A CB -0.188 19.012 19.000 0.332 0.000 0.815 50 A HN 0.830 nan 8.150 nan 0.000 0.443 51 D N -0.787 119.692 120.400 0.132 0.000 2.349 51 D HA 0.093 4.712 4.640 -0.035 0.000 0.224 51 D C 0.498 176.779 176.300 -0.031 0.000 1.029 51 D CA 0.080 54.117 54.000 0.061 0.000 0.879 51 D CB -0.589 40.243 40.800 0.053 0.000 0.906 51 D HN 0.173 nan 8.370 nan 0.000 0.528 52 V N 0.531 120.392 119.914 -0.090 0.000 2.904 52 V HA 0.548 4.647 4.120 -0.035 0.000 0.305 52 V C 0.402 176.322 176.094 -0.290 0.000 1.067 52 V CA -0.821 61.260 62.300 -0.365 0.000 1.044 52 V CB 1.460 32.807 31.823 -0.795 0.000 1.050 52 V HN 0.345 nan 8.190 nan 0.000 0.475 53 A N 2.441 125.037 122.820 -0.373 0.000 2.274 53 A HA 0.638 4.937 4.320 -0.035 0.000 0.309 53 A C -0.708 176.754 177.584 -0.204 0.000 1.226 53 A CA -0.290 51.624 52.037 -0.205 0.000 0.853 53 A CB -0.108 18.804 19.000 -0.146 0.000 1.146 53 A HN 0.973 nan 8.150 nan 0.000 0.518 54 H N 2.206 121.280 119.070 0.005 0.000 2.736 54 H HA 0.402 4.937 4.556 -0.035 0.000 0.271 54 H C -0.612 174.850 175.328 0.224 0.000 1.184 54 H CA -0.131 56.042 56.048 0.210 0.000 1.378 54 H CB 0.589 30.502 29.762 0.251 0.000 1.428 54 H HN 0.567 nan 8.280 nan 0.000 0.500 55 I N 2.975 123.727 120.570 0.303 0.000 2.331 55 I HA 0.200 4.349 4.170 -0.035 0.000 0.292 55 I C -0.163 176.168 176.117 0.358 0.000 0.998 55 I CA -0.942 60.492 61.300 0.222 0.000 1.267 55 I CB 1.527 39.593 38.000 0.111 0.000 1.386 55 I HN 0.195 nan 8.210 nan 0.000 0.476 56 V N 6.018 126.102 119.914 0.284 0.000 2.364 56 V HA 0.122 4.221 4.120 -0.035 0.000 0.272 56 V C 0.300 176.505 176.094 0.185 0.000 1.036 56 V CA -0.460 62.011 62.300 0.285 0.000 0.880 56 V CB 0.910 32.846 31.823 0.188 0.000 0.991 56 V HN 0.656 nan 8.190 nan 0.000 0.460 57 H N 4.601 123.719 119.070 0.080 0.000 2.741 57 H HA 0.612 5.147 4.556 -0.035 0.000 0.261 57 H C 0.147 175.456 175.328 -0.032 0.000 1.365 57 H CA 0.375 56.440 56.048 0.028 0.000 1.266 57 H CB 0.637 30.427 29.762 0.046 0.000 1.485 57 H HN 0.831 nan 8.280 nan 0.000 0.529 58 G N 4.212 112.838 108.800 -0.291 0.000 2.561 58 G HA2 0.278 4.217 3.960 -0.035 0.000 0.310 58 G HA3 0.278 4.217 3.960 -0.035 0.000 0.310 58 G C -3.348 171.427 174.900 -0.207 0.000 1.292 58 G CA -0.976 43.943 45.100 -0.303 0.000 0.811 58 G HN 0.262 nan 8.290 nan 0.000 0.482 59 P HA 0.386 nan 4.420 nan 0.000 0.287 59 P C 1.300 178.553 177.300 -0.079 0.000 1.296 59 P CA -0.763 62.279 63.100 -0.096 0.000 0.811 59 P CB 1.022 32.678 31.700 -0.073 0.000 1.211 60 I N -1.249 119.297 120.570 -0.041 0.000 2.657 60 I HA -0.221 3.928 4.170 -0.035 0.000 0.261 60 I C 1.852 177.966 176.117 -0.006 0.000 1.212 60 I CA 1.515 62.807 61.300 -0.013 0.000 1.453 60 I CB -1.532 36.476 38.000 0.014 0.000 1.092 60 I HN 0.219 nan 8.210 nan 0.000 0.452 61 A N 1.785 124.590 122.820 -0.025 0.000 1.892 61 A HA -0.227 4.072 4.320 -0.035 0.000 0.218 61 A C 2.572 180.142 177.584 -0.023 0.000 1.188 61 A CA 2.306 54.333 52.037 -0.016 0.000 0.631 61 A CB -1.137 17.847 19.000 -0.027 0.000 0.822 61 A HN 0.640 nan 8.150 nan 0.000 0.447 62 C N -0.981 118.257 119.300 -0.102 0.000 2.496 62 C HA 0.223 4.662 4.460 -0.035 0.000 0.281 62 C C 3.080 178.066 174.990 -0.006 0.000 1.250 62 C CA 0.498 59.396 59.018 -0.200 0.000 1.717 62 C CB -1.579 25.857 27.740 -0.506 0.000 2.082 62 C HN 0.711 nan 8.230 nan 0.000 0.472 63 A N 1.130 123.953 122.820 0.005 0.000 1.935 63 A HA 0.337 4.636 4.320 -0.035 0.000 0.211 63 A C 2.428 180.122 177.584 0.184 0.000 1.388 63 A CA 1.985 54.088 52.037 0.110 0.000 0.600 63 A CB -1.788 17.230 19.000 0.030 0.000 1.011 63 A HN 0.860 nan 8.150 nan 0.000 0.481 64 G N -0.353 108.555 108.800 0.180 0.000 3.359 64 G HA2 -0.509 3.430 3.960 -0.035 0.000 0.338 64 G HA3 -0.509 3.430 3.960 -0.035 0.000 0.338 64 G C 1.894 177.032 174.900 0.397 0.000 1.486 64 G CA 3.740 49.034 45.100 0.324 0.000 1.570 64 G HN 1.410 nan 8.290 nan 0.000 1.093 65 S N 0.168 115.992 115.700 0.208 0.000 2.377 65 S HA 0.005 4.454 4.470 -0.035 0.000 0.223 65 S C 2.244 176.914 174.600 0.117 0.000 1.030 65 S CA 1.679 59.950 58.200 0.118 0.000 0.970 65 S CB -0.514 62.729 63.200 0.072 0.000 0.830 65 S HN 1.170 nan 8.310 nan 0.000 0.473 66 S N 0.084 115.883 115.700 0.166 0.000 2.786 66 S HA 0.066 4.515 4.470 -0.035 0.000 0.223 66 S C 0.864 175.557 174.600 0.156 0.000 0.956 66 S CA 0.052 58.325 58.200 0.122 0.000 0.961 66 S CB -0.661 62.615 63.200 0.128 0.000 0.784 66 S HN 0.828 nan 8.310 nan 0.000 0.519 67 W N 3.582 124.872 121.300 -0.016 0.000 2.780 67 W HA 0.110 4.749 4.660 -0.034 0.000 0.272 67 W C 1.220 177.713 176.519 -0.043 0.000 1.116 67 W CA 0.961 58.288 57.345 -0.029 0.000 1.600 67 W CB -0.706 28.744 29.460 -0.017 0.000 1.086 67 W HN 0.260 nan 8.180 nan 0.000 0.584 68 D N 0.762 120.924 120.400 -0.396 0.000 2.157 68 D HA -0.303 4.316 4.640 -0.035 0.000 0.191 68 D C 1.006 177.236 176.300 -0.116 0.000 1.004 68 D CA 2.046 55.822 54.000 -0.373 0.000 0.854 68 D CB -1.124 39.453 40.800 -0.371 0.000 0.936 68 D HN 0.357 nan 8.370 nan 0.000 0.446 69 N N 0.335 119.000 118.700 -0.059 0.000 2.820 69 N HA -0.185 4.534 4.740 -0.035 0.000 0.199 69 N C -0.460 175.030 175.510 -0.033 0.000 0.887 69 N CA 1.552 54.593 53.050 -0.015 0.000 0.962 69 N CB -0.359 38.149 38.487 0.034 0.000 1.062 69 N HN 0.587 nan 8.380 nan 0.000 0.580 70 R N 0.064 120.549 120.500 -0.026 0.000 2.663 70 R HA 0.539 4.858 4.340 -0.035 0.000 0.267 70 R C 0.488 176.766 176.300 -0.035 0.000 1.038 70 R CA 0.356 56.433 56.100 -0.038 0.000 0.886 70 R CB 1.069 31.342 30.300 -0.046 0.000 1.249 70 R HN 1.140 nan 8.270 nan 0.000 0.463 71 G N 1.237 110.010 108.800 -0.045 0.000 3.692 71 G HA2 -0.308 3.631 3.960 -0.035 0.000 0.265 71 G HA3 -0.308 3.631 3.960 -0.035 0.000 0.265 71 G C -0.270 174.605 174.900 -0.041 0.000 1.733 71 G CA 0.024 45.092 45.100 -0.053 0.000 1.144 71 G HN 0.945 nan 8.290 nan 0.000 0.602 72 T N 1.308 115.842 114.554 -0.034 0.000 2.785 72 T HA 0.397 4.726 4.350 -0.035 0.000 0.341 72 T C 0.506 175.202 174.700 -0.006 0.000 1.093 72 T CA 0.996 63.072 62.100 -0.041 0.000 1.103 72 T CB 0.833 69.615 68.868 -0.144 0.000 1.011 72 T HN 0.727 nan 8.240 nan 0.000 0.549 73 R N 0.081 120.567 120.500 -0.023 0.000 2.621 73 R HA 0.556 4.875 4.340 -0.035 0.000 0.292 73 R C -0.635 175.709 176.300 0.073 0.000 0.969 73 R CA -0.355 55.735 56.100 -0.017 0.000 0.887 73 R CB 2.025 32.202 30.300 -0.204 0.000 1.180 73 R HN 0.711 nan 8.270 nan 0.000 0.450 74 S N 0.301 116.100 115.700 0.165 0.000 2.593 74 S HA 0.322 4.771 4.470 -0.035 0.000 0.297 74 S C 0.213 174.968 174.600 0.257 0.000 1.112 74 S CA -0.513 57.821 58.200 0.224 0.000 1.043 74 S CB 1.198 64.585 63.200 0.313 0.000 1.054 74 S HN 0.651 nan 8.310 nan 0.000 0.516 75 S N 2.104 117.981 115.700 0.295 0.000 2.583 75 S HA 0.554 5.003 4.470 -0.035 0.000 0.239 75 S C 0.805 175.511 174.600 0.177 0.000 0.966 75 S CA 0.121 58.506 58.200 0.308 0.000 0.973 75 S CB 0.038 63.399 63.200 0.267 0.000 0.794 75 S HN 1.043 nan 8.310 nan 0.000 0.463 76 G N 1.979 110.873 108.800 0.157 0.000 3.262 76 G HA2 0.331 4.270 3.960 -0.035 0.000 0.148 76 G HA3 0.331 4.270 3.960 -0.035 0.000 0.148 76 G C -2.809 172.155 174.900 0.106 0.000 1.197 76 G CA -0.355 44.812 45.100 0.112 0.000 1.469 76 G HN 0.394 nan 8.290 nan 0.000 0.717 77 P HA 0.214 nan 4.420 nan 0.000 0.265 77 P C -0.909 176.453 177.300 0.104 0.000 1.193 77 P CA 0.534 63.688 63.100 0.091 0.000 0.765 77 P CB 1.106 32.864 31.700 0.097 0.000 0.823 78 D N 2.071 122.482 120.400 0.017 0.000 2.501 78 D HA -0.027 4.592 4.640 -0.035 0.000 0.224 78 D C 1.301 177.473 176.300 -0.213 0.000 1.202 78 D CA -0.388 53.545 54.000 -0.111 0.000 0.829 78 D CB 0.048 40.770 40.800 -0.131 0.000 1.023 78 D HN 0.068 nan 8.370 nan 0.000 0.499 79 L N 1.542 122.713 121.223 -0.086 0.000 2.081 79 L HA -0.229 4.090 4.340 -0.035 0.000 0.212 79 L C 2.252 179.068 176.870 -0.091 0.000 1.080 79 L CA 1.828 56.598 54.840 -0.116 0.000 0.754 79 L CB -1.221 40.797 42.059 -0.068 0.000 0.893 79 L HN 0.294 nan 8.230 nan 0.000 0.433 80 Y N -1.864 118.439 120.300 0.005 0.000 2.569 80 Y HA -0.086 4.443 4.550 -0.035 0.000 0.293 80 Y C 2.140 178.004 175.900 -0.059 0.000 1.144 80 Y CA 0.763 58.845 58.100 -0.030 0.000 1.321 80 Y CB -0.707 37.697 38.460 -0.095 0.000 0.982 80 Y HN 0.035 nan 8.280 nan 0.000 0.558 81 R N 0.344 120.416 120.500 -0.714 0.000 2.240 81 R HA 0.126 4.445 4.340 -0.035 0.000 0.203 81 R C -0.269 175.952 176.300 -0.131 0.000 1.011 81 R CA 0.068 55.892 56.100 -0.460 0.000 1.007 81 R CB -0.105 29.897 30.300 -0.497 0.000 0.911 81 R HN 0.305 nan 8.270 nan 0.000 0.468 82 I N 1.021 121.480 120.570 -0.185 0.000 2.379 82 I HA 0.076 4.225 4.170 -0.035 0.000 0.290 82 I C 0.909 176.847 176.117 -0.300 0.000 1.063 82 I CA -0.159 61.021 61.300 -0.200 0.000 1.351 82 I CB 0.966 38.780 38.000 -0.309 0.000 1.410 82 I HN -0.019 nan 8.210 nan 0.000 0.505 83 G N 7.642 116.067 108.800 -0.625 0.000 2.313 83 G HA2 0.359 4.298 3.960 -0.035 0.000 0.250 83 G HA3 0.359 4.298 3.960 -0.035 0.000 0.250 83 G C -0.247 174.325 174.900 -0.545 0.000 1.281 83 G CA -0.412 44.134 45.100 -0.924 0.000 0.917 83 G HN 0.503 nan 8.290 nan 0.000 0.501 84 M N 1.586 121.010 119.600 -0.295 0.000 2.395 84 M HA 0.523 4.982 4.480 -0.035 0.000 0.307 84 M C -0.395 175.856 176.300 -0.081 0.000 1.091 84 M CA -0.510 54.692 55.300 -0.162 0.000 0.919 84 M CB 2.949 35.505 32.600 -0.074 0.000 1.662 84 M HN 0.570 nan 8.290 nan 0.000 0.440 85 T N 0.585 115.101 114.554 -0.065 0.000 2.977 85 T HA 0.207 4.536 4.350 -0.035 0.000 0.345 85 T C -1.321 173.383 174.700 0.007 0.000 1.562 85 T CA -0.471 61.623 62.100 -0.009 0.000 1.090 85 T CB 1.728 70.574 68.868 -0.037 0.000 1.383 85 T HN 0.736 nan 8.240 nan 0.000 0.484 86 T N 2.351 116.940 114.554 0.058 0.000 2.761 86 T HA 0.308 4.637 4.350 -0.035 0.000 0.296 86 T C -0.238 174.472 174.700 0.015 0.000 0.934 86 T CA -0.070 62.075 62.100 0.075 0.000 1.091 86 T CB 0.234 69.223 68.868 0.202 0.000 0.896 86 T HN 0.524 nan 8.240 nan 0.000 0.515 87 D N 5.217 125.621 120.400 0.006 0.000 2.781 87 D HA 0.230 4.849 4.640 -0.035 0.000 0.254 87 D C 0.249 176.538 176.300 -0.018 0.000 1.213 87 D CA -0.402 53.587 54.000 -0.017 0.000 0.994 87 D CB -0.370 40.422 40.800 -0.014 0.000 1.019 87 D HN 0.593 nan 8.370 nan 0.000 0.514 88 L N 2.059 123.258 121.223 -0.041 0.000 2.654 88 L HA 0.078 4.397 4.340 -0.035 0.000 0.271 88 L C 1.496 178.353 176.870 -0.021 0.000 1.169 88 L CA -0.076 54.743 54.840 -0.034 0.000 0.947 88 L CB -0.314 41.698 42.059 -0.079 0.000 1.232 88 L HN 0.289 nan 8.230 nan 0.000 0.486 89 T N -1.327 113.224 114.554 -0.005 0.000 2.766 89 T HA 0.035 4.364 4.350 -0.035 0.000 0.295 89 T C 1.061 175.761 174.700 -0.000 0.000 1.024 89 T CA -0.307 61.792 62.100 -0.001 0.000 1.018 89 T CB 1.297 70.168 68.868 0.005 0.000 1.002 89 T HN 0.747 nan 8.240 nan 0.000 0.532 90 E N 0.981 121.181 120.200 0.001 0.000 2.077 90 E HA -0.246 4.083 4.350 -0.035 0.000 0.193 90 E C 1.775 178.380 176.600 0.008 0.000 0.989 90 E CA 1.703 58.105 56.400 0.003 0.000 0.800 90 E CB -0.390 29.313 29.700 0.004 0.000 0.746 90 E HN 0.804 nan 8.360 nan 0.000 0.452 91 N N 1.168 119.874 118.700 0.010 0.000 2.060 91 N HA -0.196 4.523 4.740 -0.035 0.000 0.195 91 N C 1.492 177.014 175.510 0.020 0.000 1.028 91 N CA 1.750 54.809 53.050 0.014 0.000 0.861 91 N CB -0.182 38.313 38.487 0.014 0.000 1.029 91 N HN 0.221 nan 8.380 nan 0.000 0.428 92 D N -0.005 120.409 120.400 0.023 0.000 2.228 92 D HA -0.123 4.496 4.640 -0.035 0.000 0.203 92 D C 1.855 178.174 176.300 0.033 0.000 0.988 92 D CA 1.077 55.098 54.000 0.034 0.000 0.864 92 D CB -0.211 40.612 40.800 0.038 0.000 0.928 92 D HN 0.365 nan 8.370 nan 0.000 0.469 93 V N -0.384 119.542 119.914 0.020 0.000 3.650 93 V HA 0.105 4.204 4.120 -0.035 0.000 0.271 93 V C 1.231 177.338 176.094 0.022 0.000 1.281 93 V CA -0.255 62.058 62.300 0.021 0.000 1.120 93 V CB -1.031 30.798 31.823 0.010 0.000 0.856 93 V HN 0.074 nan 8.190 nan 0.000 0.443 94 I N -0.076 120.506 120.570 0.020 0.000 2.624 94 I HA 0.406 4.555 4.170 -0.035 0.000 0.307 94 I C 0.555 176.686 176.117 0.024 0.000 1.191 94 I CA -0.474 60.837 61.300 0.019 0.000 1.708 94 I CB -1.169 36.840 38.000 0.016 0.000 1.521 94 I HN 0.180 nan 8.210 nan 0.000 0.805 95 M N 4.645 124.261 119.600 0.026 0.000 2.010 95 M HA 0.036 4.495 4.480 -0.035 0.000 0.300 95 M C 1.741 178.064 176.300 0.038 0.000 0.837 95 M CA 1.838 57.158 55.300 0.034 0.000 0.877 95 M CB -1.277 31.342 32.600 0.033 0.000 1.249 95 M HN 0.911 nan 8.290 nan 0.000 0.387 96 G N -0.606 108.222 108.800 0.047 0.000 2.454 96 G HA2 -0.355 3.584 3.960 -0.035 0.000 0.225 96 G HA3 -0.355 3.584 3.960 -0.035 0.000 0.225 96 G C 1.077 176.012 174.900 0.058 0.000 1.138 96 G CA 0.627 45.754 45.100 0.045 0.000 0.667 96 G HN 0.745 nan 8.290 nan 0.000 0.512 97 R N 1.867 122.404 120.500 0.062 0.000 2.193 97 R HA 0.311 4.630 4.340 -0.035 0.000 0.229 97 R C 2.911 179.279 176.300 0.113 0.000 1.110 97 R CA 2.480 58.627 56.100 0.080 0.000 0.988 97 R CB -0.750 29.591 30.300 0.068 0.000 0.871 97 R HN 0.967 nan 8.270 nan 0.000 0.458 98 A N 0.603 123.495 122.820 0.120 0.000 1.903 98 A HA -0.289 4.010 4.320 -0.035 0.000 0.219 98 A C 1.965 179.693 177.584 0.240 0.000 1.191 98 A CA 2.081 54.237 52.037 0.199 0.000 0.638 98 A CB -0.568 18.546 19.000 0.189 0.000 0.823 98 A HN 0.560 nan 8.150 nan 0.000 0.451 99 E N -0.473 119.807 120.200 0.133 0.000 2.046 99 E HA -0.150 4.179 4.350 -0.035 0.000 0.190 99 E C 2.109 178.759 176.600 0.083 0.000 0.982 99 E CA 1.013 57.452 56.400 0.064 0.000 0.800 99 E CB -0.120 29.592 29.700 0.020 0.000 0.756 99 E HN 0.451 nan 8.360 nan 0.000 0.449 100 K N 0.932 121.391 120.400 0.099 0.000 2.015 100 K HA -0.226 4.073 4.320 -0.035 0.000 0.220 100 K C 2.120 178.889 176.600 0.281 0.000 1.055 100 K CA 1.229 57.611 56.287 0.159 0.000 0.951 100 K CB -0.516 32.104 32.500 0.200 0.000 0.725 100 K HN 0.103 nan 8.250 nan 0.000 0.449 101 R N 0.861 121.519 120.500 0.262 0.000 2.115 101 R HA -0.162 4.157 4.340 -0.035 0.000 0.239 101 R C 2.522 178.949 176.300 0.212 0.000 1.133 101 R CA 1.538 57.792 56.100 0.255 0.000 0.935 101 R CB -0.897 29.520 30.300 0.196 0.000 0.853 101 R HN 0.293 nan 8.270 nan 0.000 0.433 102 L N 0.054 121.370 121.223 0.154 0.000 1.997 102 L HA -0.261 4.058 4.340 -0.035 0.000 0.216 102 L C 2.411 179.313 176.870 0.055 0.000 1.074 102 L CA 1.738 56.603 54.840 0.041 0.000 0.763 102 L CB -0.432 41.491 42.059 -0.227 0.000 0.890 102 L HN 0.129 nan 8.230 nan 0.000 0.434 103 F N 0.450 120.350 119.950 -0.083 0.000 2.091 103 F HA -0.308 4.198 4.527 -0.035 0.000 0.299 103 F C 2.294 178.011 175.800 -0.139 0.000 1.103 103 F CA 2.351 60.284 58.000 -0.111 0.000 1.228 103 F CB -0.380 38.503 39.000 -0.195 0.000 0.984 103 F HN 0.240 nan 8.300 nan 0.000 0.477 104 H N -1.032 118.121 119.070 0.138 0.000 2.462 104 H HA 0.093 4.628 4.556 -0.035 0.000 0.292 104 H C 2.257 177.517 175.328 -0.112 0.000 1.049 104 H CA 0.772 56.818 56.048 -0.004 0.000 1.334 104 H CB -0.280 29.534 29.762 0.087 0.000 1.404 104 H HN 0.334 nan 8.280 nan 0.000 0.544 105 A N 0.855 123.698 122.820 0.038 0.000 1.902 105 A HA -0.126 4.173 4.320 -0.035 0.000 0.217 105 A C 2.213 179.727 177.584 -0.117 0.000 1.181 105 A CA 1.368 53.397 52.037 -0.014 0.000 0.623 105 A CB -0.575 18.448 19.000 0.038 0.000 0.818 105 A HN 0.330 nan 8.150 nan 0.000 0.443 106 I N -0.958 119.492 120.570 -0.201 0.000 2.202 106 I HA -0.223 3.926 4.170 -0.035 0.000 0.242 106 I C 2.626 178.439 176.117 -0.505 0.000 1.091 106 I CA 1.576 62.699 61.300 -0.295 0.000 1.368 106 I CB -0.389 37.440 38.000 -0.285 0.000 1.058 106 I HN 0.345 nan 8.210 nan 0.000 0.410 107 R N 1.054 121.074 120.500 -0.800 0.000 2.117 107 R HA -0.270 4.049 4.340 -0.035 0.000 0.243 107 R C 2.324 178.340 176.300 -0.473 0.000 1.143 107 R CA 1.946 57.437 56.100 -1.016 0.000 0.968 107 R CB -0.286 29.428 30.300 -0.976 0.000 0.863 107 R HN 0.458 nan 8.270 nan 0.000 0.444 108 Q N -0.384 119.252 119.800 -0.273 0.000 2.079 108 Q HA -0.137 4.182 4.340 -0.035 0.000 0.200 108 Q C 1.967 177.895 176.000 -0.119 0.000 0.974 108 Q CA 1.618 57.327 55.803 -0.157 0.000 0.840 108 Q CB -0.104 28.587 28.738 -0.078 0.000 0.898 108 Q HN 0.488 nan 8.270 nan 0.000 0.430 109 A N 0.266 123.034 122.820 -0.087 0.000 1.902 109 A HA -0.161 4.138 4.320 -0.035 0.000 0.217 109 A C 2.152 179.720 177.584 -0.027 0.000 1.181 109 A CA 1.830 53.882 52.037 0.026 0.000 0.623 109 A CB -0.894 18.093 19.000 -0.023 0.000 0.818 109 A HN 0.412 nan 8.150 nan 0.000 0.443 110 V N -1.093 118.726 119.914 -0.159 0.000 2.379 110 V HA -0.188 3.911 4.120 -0.035 0.000 0.245 110 V C 2.318 178.329 176.094 -0.139 0.000 1.044 110 V CA 2.020 64.227 62.300 -0.155 0.000 1.036 110 V CB -0.988 30.704 31.823 -0.218 0.000 0.664 110 V HN 0.718 nan 8.190 nan 0.000 0.453 111 E N 2.013 122.105 120.200 -0.179 0.000 2.072 111 E HA -0.173 4.156 4.350 -0.035 0.000 0.190 111 E C 2.090 178.574 176.600 -0.194 0.000 0.982 111 E CA 2.082 58.391 56.400 -0.153 0.000 0.803 111 E CB -0.528 29.087 29.700 -0.141 0.000 0.755 111 E HN 0.646 nan 8.360 nan 0.000 0.453 112 S N -0.081 115.450 115.700 -0.281 0.000 2.368 112 S HA -0.082 4.367 4.470 -0.035 0.000 0.224 112 S C 1.308 175.483 174.600 -0.709 0.000 1.029 112 S CA 1.319 59.186 58.200 -0.554 0.000 0.988 112 S CB -0.308 62.395 63.200 -0.829 0.000 0.838 112 S HN 0.385 nan 8.310 nan 0.000 0.462 113 Y N 0.594 120.848 120.300 -0.077 0.000 2.453 113 Y HA 0.355 4.885 4.550 -0.035 0.000 0.247 113 Y C 1.143 177.000 175.900 -0.071 0.000 1.124 113 Y CA -0.660 57.398 58.100 -0.069 0.000 1.243 113 Y CB -0.197 38.220 38.460 -0.072 0.000 1.213 113 Y HN 0.003 nan 8.280 nan 0.000 0.523 114 S N 0.755 116.463 115.700 0.013 0.000 3.477 114 S HA -0.152 4.297 4.470 -0.035 0.000 0.357 114 S C -2.151 172.438 174.600 -0.019 0.000 1.083 114 S CA 0.261 58.451 58.200 -0.017 0.000 1.042 114 S CB -1.733 61.454 63.200 -0.021 0.000 0.911 114 S HN 0.384 nan 8.310 nan 0.000 0.490 115 P HA 0.040 nan 4.420 nan 0.000 0.271 115 P C -1.445 175.778 177.300 -0.129 0.000 1.228 115 P CA -0.825 62.227 63.100 -0.081 0.000 0.797 115 P CB 0.076 31.694 31.700 -0.137 0.000 0.914 116 P HA 0.009 nan 4.420 nan 0.000 0.219 116 P C 0.302 177.337 177.300 -0.442 0.000 1.150 116 P CA 1.426 64.395 63.100 -0.219 0.000 0.814 116 P CB 0.210 31.820 31.700 -0.150 0.000 0.787 117 A N -1.689 120.798 122.820 -0.554 0.000 2.586 117 A HA 0.620 4.919 4.320 -0.035 0.000 0.290 117 A C -1.729 175.548 177.584 -0.511 0.000 1.086 117 A CA -0.446 51.189 52.037 -0.670 0.000 0.665 117 A CB 1.487 19.633 19.000 -1.423 0.000 1.279 117 A HN -0.165 nan 8.150 nan 0.000 0.423 118 V N 0.480 120.203 119.914 -0.319 0.000 2.808 118 V HA 0.660 4.759 4.120 -0.035 0.000 0.308 118 V C -1.767 174.400 176.094 0.122 0.000 1.099 118 V CA -0.480 61.686 62.300 -0.222 0.000 0.920 118 V CB 1.838 33.578 31.823 -0.139 0.000 1.014 118 V HN 0.695 nan 8.190 nan 0.000 0.425 119 F N 3.047 122.809 119.950 -0.314 0.000 2.477 119 F HA 0.661 5.167 4.527 -0.035 0.000 0.335 119 F C -0.067 175.522 175.800 -0.352 0.000 1.130 119 F CA -1.502 56.270 58.000 -0.380 0.000 0.948 119 F CB 1.955 40.656 39.000 -0.497 0.000 1.154 119 F HN 0.130 nan 8.300 nan 0.000 0.439 120 V N 4.771 124.589 119.914 -0.160 0.000 2.398 120 V HA 0.363 4.462 4.120 -0.035 0.000 0.286 120 V C -0.884 175.108 176.094 -0.169 0.000 1.026 120 V CA -0.877 61.377 62.300 -0.077 0.000 0.868 120 V CB 1.281 33.081 31.823 -0.037 0.000 0.982 120 V HN 0.494 nan 8.190 nan 0.000 0.443 121 Y N 3.271 123.680 120.300 0.183 0.000 2.341 121 Y HA 0.368 4.897 4.550 -0.035 0.000 0.337 121 Y C 0.679 176.685 175.900 0.177 0.000 1.014 121 Y CA -0.235 57.997 58.100 0.220 0.000 1.111 121 Y CB 1.130 39.833 38.460 0.405 0.000 1.194 121 Y HN 0.594 nan 8.280 nan 0.000 0.462 122 N N 1.139 119.989 118.700 0.249 0.000 2.495 122 N HA 0.551 5.270 4.740 -0.035 0.000 0.280 122 N C -1.181 174.342 175.510 0.021 0.000 1.168 122 N CA -0.078 53.053 53.050 0.135 0.000 0.978 122 N CB 1.036 39.576 38.487 0.088 0.000 1.191 122 N HN 0.716 nan 8.380 nan 0.000 0.497 123 T N -0.099 114.418 114.554 -0.061 0.000 2.843 123 T HA 0.220 4.549 4.350 -0.035 0.000 0.302 123 T C 1.076 175.650 174.700 -0.210 0.000 1.232 123 T CA -0.704 61.265 62.100 -0.218 0.000 1.009 123 T CB 0.916 69.593 68.868 -0.319 0.000 1.254 123 T HN 0.607 nan 8.240 nan 0.000 0.504 124 C N 0.657 119.778 119.300 -0.298 0.000 2.388 124 C HA -0.101 4.338 4.460 -0.035 0.000 0.277 124 C C 2.808 177.818 174.990 0.033 0.000 1.210 124 C CA 0.726 59.537 59.018 -0.346 0.000 1.743 124 C CB -1.225 26.450 27.740 -0.109 0.000 2.047 124 C HN 0.771 nan 8.230 nan 0.000 0.458 125 V N 1.996 121.918 119.914 0.014 0.000 2.231 125 V HA -0.192 3.907 4.120 -0.035 0.000 0.248 125 V C -0.195 175.930 176.094 0.052 0.000 1.054 125 V CA 2.701 65.027 62.300 0.043 0.000 1.015 125 V CB -1.863 29.948 31.823 -0.021 0.000 0.638 125 V HN 0.418 nan 8.190 nan 0.000 0.444 126 P HA -0.073 nan 4.420 nan 0.000 0.220 126 P C 1.475 178.859 177.300 0.140 0.000 1.148 126 P CA 1.703 64.843 63.100 0.067 0.000 0.803 126 P CB -0.122 31.608 31.700 0.051 0.000 0.782 127 A N -0.957 121.952 122.820 0.149 0.000 1.968 127 A HA -0.107 4.192 4.320 -0.035 0.000 0.217 127 A C 2.097 179.838 177.584 0.262 0.000 1.169 127 A CA 1.024 53.198 52.037 0.228 0.000 0.638 127 A CB -1.507 17.661 19.000 0.279 0.000 0.812 127 A HN 0.137 nan 8.150 nan 0.000 0.446 128 L N 0.551 121.946 121.223 0.287 0.000 1.988 128 L HA -0.049 4.270 4.340 -0.035 0.000 0.207 128 L C 2.186 179.125 176.870 0.114 0.000 1.071 128 L CA 1.968 56.934 54.840 0.209 0.000 0.744 128 L CB -0.395 41.785 42.059 0.202 0.000 0.893 128 L HN 0.578 nan 8.230 nan 0.000 0.433 129 I N -2.538 118.092 120.570 0.101 0.000 3.369 129 I HA 0.158 4.307 4.170 -0.035 0.000 0.288 129 I C 1.268 177.430 176.117 0.074 0.000 1.321 129 I CA 0.729 62.073 61.300 0.073 0.000 1.358 129 I CB -1.260 36.779 38.000 0.064 0.000 1.038 129 I HN 0.450 nan 8.210 nan 0.000 0.516 130 G N 1.133 109.987 108.800 0.090 0.000 2.143 130 G HA2 -0.275 3.664 3.960 -0.035 0.000 0.249 130 G HA3 -0.275 3.664 3.960 -0.035 0.000 0.249 130 G C -0.224 174.728 174.900 0.086 0.000 0.981 130 G CA 0.204 45.352 45.100 0.080 0.000 0.665 130 G HN 0.548 nan 8.290 nan 0.000 0.528 131 D N 0.819 121.285 120.400 0.110 0.000 2.531 131 D HA 0.332 4.951 4.640 -0.035 0.000 0.239 131 D C 0.335 176.687 176.300 0.086 0.000 1.144 131 D CA 0.320 54.388 54.000 0.114 0.000 0.869 131 D CB 0.664 41.580 40.800 0.194 0.000 1.160 131 D HN 0.171 nan 8.370 nan 0.000 0.484 132 D N 2.904 123.335 120.400 0.051 0.000 2.483 132 D HA 0.016 4.635 4.640 -0.035 0.000 0.220 132 D C 1.300 177.607 176.300 0.012 0.000 1.173 132 D CA -0.443 53.577 54.000 0.033 0.000 0.964 132 D CB 0.301 41.112 40.800 0.019 0.000 1.046 132 D HN 0.142 nan 8.370 nan 0.000 0.517 133 V N 1.373 121.298 119.914 0.018 0.000 2.237 133 V HA -0.217 3.882 4.120 -0.035 0.000 0.245 133 V C 1.556 177.642 176.094 -0.013 0.000 1.046 133 V CA 1.469 63.759 62.300 -0.017 0.000 1.007 133 V CB -0.713 31.110 31.823 0.000 0.000 0.638 133 V HN 0.228 nan 8.190 nan 0.000 0.445 134 D N 1.908 122.308 120.400 -0.000 0.000 2.157 134 D HA -0.207 4.412 4.640 -0.035 0.000 0.191 134 D C 2.181 178.483 176.300 0.003 0.000 1.004 134 D CA 2.462 56.460 54.000 -0.003 0.000 0.854 134 D CB -0.656 40.147 40.800 0.005 0.000 0.936 134 D HN 0.622 nan 8.370 nan 0.000 0.446 135 A N 0.240 123.064 122.820 0.007 0.000 1.897 135 A HA -0.058 4.241 4.320 -0.035 0.000 0.215 135 A C 2.438 180.037 177.584 0.024 0.000 1.181 135 A CA 0.975 53.017 52.037 0.009 0.000 0.620 135 A CB -0.647 18.352 19.000 -0.001 0.000 0.821 135 A HN 0.148 nan 8.150 nan 0.000 0.443 136 V N -0.761 119.167 119.914 0.025 0.000 2.469 136 V HA -0.327 3.772 4.120 -0.035 0.000 0.251 136 V C 2.579 178.751 176.094 0.131 0.000 1.064 136 V CA 1.962 64.308 62.300 0.077 0.000 1.066 136 V CB -1.189 30.656 31.823 0.036 0.000 0.667 136 V HN 0.713 nan 8.190 nan 0.000 0.461 137 C N -0.622 118.710 119.300 0.054 0.000 2.489 137 C HA -0.102 4.337 4.460 -0.035 0.000 0.279 137 C C 2.832 177.857 174.990 0.058 0.000 1.266 137 C CA 1.082 60.122 59.018 0.037 0.000 1.707 137 C CB -0.742 26.992 27.740 -0.010 0.000 2.059 137 C HN 0.532 nan 8.230 nan 0.000 0.481 138 K N 1.241 121.668 120.400 0.045 0.000 2.057 138 K HA -0.130 4.169 4.320 -0.035 0.000 0.207 138 K C 2.107 178.746 176.600 0.064 0.000 1.049 138 K CA 1.697 58.008 56.287 0.039 0.000 0.931 138 K CB -0.388 32.125 32.500 0.022 0.000 0.714 138 K HN 0.409 nan 8.250 nan 0.000 0.440 139 A N 1.219 124.100 122.820 0.103 0.000 1.883 139 A HA -0.165 4.134 4.320 -0.035 0.000 0.217 139 A C 2.368 180.091 177.584 0.233 0.000 1.186 139 A CA 2.243 54.375 52.037 0.159 0.000 0.624 139 A CB -0.782 18.325 19.000 0.179 0.000 0.822 139 A HN 0.476 nan 8.150 nan 0.000 0.444 140 A N -0.270 122.726 122.820 0.294 0.000 1.902 140 A HA 0.176 4.475 4.320 -0.035 0.000 0.217 140 A C 2.521 180.219 177.584 0.189 0.000 1.181 140 A CA 2.173 54.344 52.037 0.223 0.000 0.623 140 A CB -1.174 17.895 19.000 0.114 0.000 0.818 140 A HN 1.141 nan 8.150 nan 0.000 0.443 141 A N 0.164 123.040 122.820 0.094 0.000 1.852 141 A HA -0.293 4.006 4.320 -0.035 0.000 0.217 141 A C 1.903 179.498 177.584 0.018 0.000 1.215 141 A CA 2.000 54.067 52.037 0.051 0.000 0.641 141 A CB -0.973 18.044 19.000 0.027 0.000 0.838 141 A HN 0.633 nan 8.150 nan 0.000 0.450 142 E N -0.809 119.384 120.200 -0.011 0.000 2.049 142 E HA -0.244 4.085 4.350 -0.035 0.000 0.198 142 E C 2.318 178.834 176.600 -0.140 0.000 1.007 142 E CA 1.433 57.803 56.400 -0.051 0.000 0.809 142 E CB -0.287 29.388 29.700 -0.041 0.000 0.749 142 E HN 0.502 nan 8.360 nan 0.000 0.450 143 R N -0.516 119.802 120.500 -0.303 0.000 2.152 143 R HA -0.095 4.224 4.340 -0.035 0.000 0.232 143 R C 1.750 177.685 176.300 -0.608 0.000 1.117 143 R CA 1.188 56.931 56.100 -0.594 0.000 0.981 143 R CB -0.032 29.653 30.300 -1.025 0.000 0.870 143 R HN 0.263 nan 8.270 nan 0.000 0.451 144 F N -2.264 117.652 119.950 -0.058 0.000 2.778 144 F HA 0.300 4.806 4.527 -0.035 0.000 0.314 144 F C 1.395 177.156 175.800 -0.065 0.000 1.073 144 F CA 0.223 58.174 58.000 -0.082 0.000 1.218 144 F CB 0.848 39.761 39.000 -0.144 0.000 1.037 144 F HN 0.104 nan 8.300 nan 0.000 0.594 145 G N 1.204 110.057 108.800 0.089 0.000 2.132 145 G HA2 -0.216 3.723 3.960 -0.035 0.000 0.234 145 G HA3 -0.216 3.723 3.960 -0.035 0.000 0.234 145 G C -0.038 174.875 174.900 0.021 0.000 0.989 145 G CA 0.189 45.312 45.100 0.038 0.000 0.676 145 G HN 0.223 nan 8.290 nan 0.000 0.522 146 T N 2.078 116.644 114.554 0.020 0.000 2.792 146 T HA 0.559 4.888 4.350 -0.035 0.000 0.280 146 T C -2.574 172.088 174.700 -0.063 0.000 0.990 146 T CA -1.070 61.003 62.100 -0.045 0.000 0.960 146 T CB 2.459 71.285 68.868 -0.070 0.000 0.939 146 T HN -0.003 nan 8.240 nan 0.000 0.439 147 P HA 0.173 nan 4.420 nan 0.000 0.262 147 P C -0.970 176.270 177.300 -0.099 0.000 1.199 147 P CA -0.149 62.899 63.100 -0.087 0.000 0.763 147 P CB 0.312 31.937 31.700 -0.124 0.000 0.790 148 V N 5.946 125.835 119.914 -0.042 0.000 2.384 148 V HA 0.327 4.426 4.120 -0.035 0.000 0.287 148 V C 0.225 176.293 176.094 -0.044 0.000 1.020 148 V CA -0.542 61.740 62.300 -0.029 0.000 0.850 148 V CB 1.329 33.139 31.823 -0.022 0.000 0.987 148 V HN 0.297 nan 8.190 nan 0.000 0.436 149 I N 8.041 128.567 120.570 -0.073 0.000 2.377 149 I HA 0.557 4.706 4.170 -0.035 0.000 0.293 149 I C -2.356 173.595 176.117 -0.277 0.000 0.987 149 I CA -2.432 58.718 61.300 -0.249 0.000 1.185 149 I CB 2.152 39.768 38.000 -0.640 0.000 1.341 149 I HN 0.440 nan 8.210 nan 0.000 0.455 150 P HA 0.339 nan 4.420 nan 0.000 0.301 150 P C -1.112 176.064 177.300 -0.206 0.000 1.338 150 P CA -0.553 62.443 63.100 -0.175 0.000 0.834 150 P CB 1.575 33.221 31.700 -0.091 0.000 0.967 151 V N 3.178 122.950 119.914 -0.236 0.000 2.313 151 V HA 0.224 4.323 4.120 -0.035 0.000 0.278 151 V C 0.187 176.244 176.094 -0.062 0.000 1.017 151 V CA -0.264 61.930 62.300 -0.177 0.000 0.823 151 V CB 0.962 32.640 31.823 -0.241 0.000 1.010 151 V HN 0.447 nan 8.190 nan 0.000 0.443 152 D N 4.136 124.497 120.400 -0.065 0.000 2.479 152 D HA 0.392 5.011 4.640 -0.035 0.000 0.218 152 D C 0.378 176.525 176.300 -0.255 0.000 1.131 152 D CA 0.049 54.007 54.000 -0.071 0.000 0.916 152 D CB 0.885 41.688 40.800 0.004 0.000 1.022 152 D HN 0.661 nan 8.370 nan 0.000 0.515 153 S N 1.925 117.433 115.700 -0.320 0.000 2.593 153 S HA 0.512 4.961 4.470 -0.035 0.000 0.178 153 S C 0.258 174.574 174.600 -0.473 0.000 1.114 153 S CA -0.704 57.125 58.200 -0.618 0.000 1.199 153 S CB 0.006 63.054 63.200 -0.254 0.000 1.564 153 S HN 0.414 nan 8.310 nan 0.000 0.407 154 A N 1.009 123.513 122.820 -0.526 0.000 2.583 154 A HA 0.530 4.829 4.320 -0.035 0.000 0.231 154 A C 1.653 179.137 177.584 -0.167 0.000 1.065 154 A CA 0.389 52.273 52.037 -0.254 0.000 0.760 154 A CB -0.579 18.269 19.000 -0.254 0.000 1.001 154 A HN 1.215 nan 8.150 nan 0.000 0.509 155 G N 1.109 109.830 108.800 -0.132 0.000 2.476 155 G HA2 -0.239 3.700 3.960 -0.035 0.000 0.218 155 G HA3 -0.239 3.700 3.960 -0.035 0.000 0.218 155 G C 1.024 176.012 174.900 0.146 0.000 1.164 155 G CA 1.531 46.650 45.100 0.032 0.000 0.768 155 G HN 1.176 nan 8.290 nan 0.000 0.560 156 F N -0.038 120.057 119.950 0.243 0.000 2.722 156 F HA 0.179 4.685 4.527 -0.035 0.000 0.298 156 F C 1.836 177.755 175.800 0.198 0.000 1.175 156 F CA -0.795 57.308 58.000 0.173 0.000 1.462 156 F CB -1.037 38.015 39.000 0.086 0.000 1.111 156 F HN 0.134 nan 8.300 nan 0.000 0.592 157 Y N 1.600 122.088 120.300 0.314 0.000 2.224 157 Y HA 0.298 4.828 4.550 -0.035 0.000 0.289 157 Y C 1.907 177.907 175.900 0.166 0.000 1.146 157 Y CA 0.316 58.568 58.100 0.252 0.000 1.182 157 Y CB -0.906 37.641 38.460 0.144 0.000 0.983 157 Y HN 0.314 nan 8.280 nan 0.000 0.524 158 G N -1.570 107.416 108.800 0.309 0.000 2.512 158 G HA2 0.260 4.199 3.960 -0.035 0.000 0.181 158 G HA3 0.260 4.199 3.960 -0.035 0.000 0.181 158 G C -0.582 174.404 174.900 0.144 0.000 1.173 158 G CA -0.333 44.883 45.100 0.192 0.000 0.988 158 G HN 0.117 nan 8.290 nan 0.000 0.485 159 T N -0.300 114.318 114.554 0.106 0.000 2.849 159 T HA 0.448 4.777 4.350 -0.035 0.000 0.276 159 T C 1.287 176.023 174.700 0.059 0.000 0.971 159 T CA 0.123 62.270 62.100 0.079 0.000 0.949 159 T CB 1.383 70.290 68.868 0.065 0.000 1.093 159 T HN 0.473 nan 8.240 nan 0.000 0.545 160 K N 0.791 121.215 120.400 0.039 0.000 2.020 160 K HA -0.158 4.141 4.320 -0.035 0.000 0.212 160 K C 2.169 178.775 176.600 0.010 0.000 1.050 160 K CA 1.460 57.753 56.287 0.010 0.000 0.929 160 K CB -0.653 31.845 32.500 -0.003 0.000 0.714 160 K HN 0.514 nan 8.250 nan 0.000 0.443 161 N N 1.658 120.372 118.700 0.024 0.000 2.037 161 N HA -0.205 4.514 4.740 -0.035 0.000 0.196 161 N C 1.823 177.350 175.510 0.028 0.000 1.034 161 N CA 0.999 54.064 53.050 0.026 0.000 0.861 161 N CB -0.439 38.068 38.487 0.033 0.000 1.039 161 N HN 0.138 nan 8.380 nan 0.000 0.427 162 L N 1.465 122.713 121.223 0.041 0.000 2.043 162 L HA -0.146 4.173 4.340 -0.035 0.000 0.212 162 L C 2.146 179.032 176.870 0.025 0.000 1.075 162 L CA 2.121 56.990 54.840 0.048 0.000 0.752 162 L CB -1.471 40.637 42.059 0.082 0.000 0.891 162 L HN 0.150 nan 8.230 nan 0.000 0.432 163 G N -0.859 107.948 108.800 0.011 0.000 2.443 163 G HA2 -0.320 3.619 3.960 -0.035 0.000 0.219 163 G HA3 -0.320 3.619 3.960 -0.035 0.000 0.219 163 G C 1.360 176.257 174.900 -0.005 0.000 1.131 163 G CA 0.829 45.921 45.100 -0.014 0.000 0.775 163 G HN 0.458 nan 8.290 nan 0.000 0.547 164 N N -0.124 118.577 118.700 0.003 0.000 2.142 164 N HA -0.057 4.662 4.740 -0.035 0.000 0.186 164 N C 2.181 177.704 175.510 0.022 0.000 1.023 164 N CA 1.072 54.133 53.050 0.019 0.000 0.852 164 N CB -0.155 38.347 38.487 0.025 0.000 0.998 164 N HN 0.303 nan 8.380 nan 0.000 0.424 165 R N 0.522 121.031 120.500 0.015 0.000 2.075 165 R HA 0.074 4.393 4.340 -0.035 0.000 0.232 165 R C 1.812 178.114 176.300 0.003 0.000 1.126 165 R CA 0.991 57.096 56.100 0.007 0.000 0.963 165 R CB -0.186 30.121 30.300 0.012 0.000 0.858 165 R HN 0.242 nan 8.270 nan 0.000 0.435 166 I N 0.753 121.325 120.570 0.002 0.000 2.567 166 I HA -0.194 3.955 4.170 -0.035 0.000 0.257 166 I C 2.257 178.368 176.117 -0.010 0.000 1.184 166 I CA 1.036 62.329 61.300 -0.011 0.000 1.451 166 I CB -0.417 37.558 38.000 -0.041 0.000 1.089 166 I HN 0.337 nan 8.210 nan 0.000 0.441 167 A N 1.029 123.856 122.820 0.011 0.000 1.929 167 A HA -0.011 4.288 4.320 -0.035 0.000 0.216 167 A C 2.450 180.040 177.584 0.010 0.000 1.176 167 A CA 1.495 53.550 52.037 0.029 0.000 0.628 167 A CB -1.119 17.929 19.000 0.080 0.000 0.816 167 A HN 0.411 nan 8.150 nan 0.000 0.444 168 G N 0.063 108.866 108.800 0.005 0.000 2.433 168 G HA2 -0.302 3.637 3.960 -0.035 0.000 0.216 168 G HA3 -0.302 3.637 3.960 -0.035 0.000 0.216 168 G C 1.438 176.323 174.900 -0.025 0.000 1.186 168 G CA 1.246 46.337 45.100 -0.015 0.000 0.779 168 G HN 0.703 nan 8.290 nan 0.000 0.543 169 E N 0.769 120.955 120.200 -0.023 0.000 2.086 169 E HA -0.223 4.106 4.350 -0.035 0.000 0.205 169 E C 2.648 179.229 176.600 -0.032 0.000 1.027 169 E CA 1.762 58.148 56.400 -0.023 0.000 0.830 169 E CB -0.484 29.207 29.700 -0.014 0.000 0.751 169 E HN 0.326 nan 8.360 nan 0.000 0.456 170 A N 0.760 123.551 122.820 -0.048 0.000 1.978 170 A HA -0.156 4.143 4.320 -0.035 0.000 0.220 170 A C 2.093 179.638 177.584 -0.065 0.000 1.170 170 A CA 1.730 53.718 52.037 -0.082 0.000 0.636 170 A CB -0.418 18.494 19.000 -0.146 0.000 0.810 170 A HN 0.366 nan 8.150 nan 0.000 0.448 171 M N 0.323 119.899 119.600 -0.040 0.000 2.700 171 M HA -0.040 4.419 4.480 -0.035 0.000 0.249 171 M C 1.702 177.988 176.300 -0.023 0.000 1.082 171 M CA 0.490 55.789 55.300 -0.000 0.000 1.077 171 M CB -1.259 31.343 32.600 0.004 0.000 1.477 171 M HN 0.600 nan 8.290 nan 0.000 0.529 172 L N 0.416 121.627 121.223 -0.020 0.000 2.109 172 L HA -0.060 4.259 4.340 -0.035 0.000 0.207 172 L C 1.713 178.580 176.870 -0.004 0.000 1.086 172 L CA 1.727 56.559 54.840 -0.014 0.000 0.760 172 L CB -1.426 40.626 42.059 -0.012 0.000 0.910 172 L HN 0.338 nan 8.230 nan 0.000 0.437 173 K N -2.336 118.070 120.400 0.011 0.000 2.504 173 K HA 0.003 4.302 4.320 -0.035 0.000 0.199 173 K C 1.084 177.756 176.600 0.121 0.000 1.028 173 K CA 0.673 56.981 56.287 0.035 0.000 1.164 173 K CB -0.432 32.076 32.500 0.013 0.000 0.877 173 K HN 0.621 nan 8.250 nan 0.000 0.508 174 Y N -1.567 118.694 120.300 -0.066 0.000 2.589 174 Y HA 0.088 4.616 4.550 -0.035 0.000 0.274 174 Y C 1.370 177.196 175.900 -0.123 0.000 1.177 174 Y CA -0.315 57.742 58.100 -0.071 0.000 1.123 174 Y CB 0.680 39.104 38.460 -0.059 0.000 1.330 174 Y HN -0.097 nan 8.280 nan 0.000 0.518 175 V N 3.552 123.209 119.914 -0.429 0.000 2.287 175 V HA -0.273 3.826 4.120 -0.035 0.000 0.248 175 V C 1.200 177.049 176.094 -0.409 0.000 1.053 175 V CA 1.704 63.727 62.300 -0.463 0.000 1.027 175 V CB -0.885 30.793 31.823 -0.242 0.000 0.646 175 V HN 0.406 nan 8.190 nan 0.000 0.447 176 I N 1.143 121.571 120.570 -0.235 0.000 3.252 176 I HA -0.024 4.125 4.170 -0.035 0.000 0.331 176 I C 1.129 176.973 176.117 -0.453 0.000 1.237 176 I CA 0.512 61.684 61.300 -0.214 0.000 1.436 176 I CB -0.979 36.984 38.000 -0.062 0.000 1.338 176 I HN 0.217 nan 8.210 nan 0.000 0.512 177 G N 4.926 113.093 108.800 -1.055 0.000 2.498 177 G HA2 -0.021 3.918 3.960 -0.035 0.000 0.295 177 G HA3 -0.021 3.918 3.960 -0.035 0.000 0.295 177 G C 1.075 175.790 174.900 -0.307 0.000 0.657 177 G CA 0.294 44.717 45.100 -1.128 0.000 1.702 177 G HN 0.995 nan 8.290 nan 0.000 0.369 178 T N -0.960 113.478 114.554 -0.194 0.000 3.129 178 T HA 0.248 4.577 4.350 -0.035 0.000 0.251 178 T C 0.867 175.580 174.700 0.022 0.000 1.117 178 T CA 0.021 62.104 62.100 -0.028 0.000 1.034 178 T CB 0.585 69.498 68.868 0.075 0.000 0.968 178 T HN 0.535 nan 8.240 nan 0.000 0.526 179 R N 0.294 120.798 120.500 0.006 0.000 2.644 179 R HA 0.272 4.591 4.340 -0.035 0.000 0.257 179 R C -1.767 174.596 176.300 0.105 0.000 1.082 179 R CA -0.522 55.612 56.100 0.057 0.000 0.927 179 R CB 1.333 31.666 30.300 0.055 0.000 1.258 179 R HN 0.015 nan 8.270 nan 0.000 0.459 180 E N 2.904 123.148 120.200 0.074 0.000 2.313 180 E HA 0.303 4.632 4.350 -0.035 0.000 0.272 180 E C -2.333 174.256 176.600 -0.018 0.000 1.038 180 E CA -2.096 54.322 56.400 0.030 0.000 0.863 180 E CB 1.006 30.719 29.700 0.020 0.000 1.060 180 E HN 0.367 nan 8.360 nan 0.000 0.402 181 P HA -0.072 nan 4.420 nan 0.000 0.260 181 P C -0.344 176.933 177.300 -0.039 0.000 1.172 181 P CA 0.317 63.374 63.100 -0.071 0.000 0.760 181 P CB 0.328 31.965 31.700 -0.105 0.000 0.773 182 D N 4.199 124.585 120.400 -0.024 0.000 2.461 182 D HA -0.036 4.583 4.640 -0.035 0.000 0.231 182 D C -1.976 174.310 176.300 -0.023 0.000 1.208 182 D CA -0.161 53.830 54.000 -0.015 0.000 0.879 182 D CB -0.413 40.381 40.800 -0.009 0.000 1.220 182 D HN 0.239 nan 8.370 nan 0.000 0.480 183 P HA 0.166 nan 4.420 nan 0.000 0.282 183 P C -0.716 176.570 177.300 -0.023 0.000 1.262 183 P CA -0.504 62.584 63.100 -0.021 0.000 0.773 183 P CB 0.417 32.108 31.700 -0.015 0.000 0.879 184 L N 4.456 125.662 121.223 -0.029 0.000 2.543 184 L HA 0.187 4.506 4.340 -0.035 0.000 0.285 184 L C -1.808 175.048 176.870 -0.024 0.000 1.236 184 L CA -1.245 53.578 54.840 -0.029 0.000 0.871 184 L CB -1.499 40.539 42.059 -0.035 0.000 1.121 184 L HN 0.304 nan 8.230 nan 0.000 0.501 185 P HA 0.015 nan 4.420 nan 0.000 0.268 185 P C 0.858 178.146 177.300 -0.020 0.000 1.208 185 P CA -0.428 62.660 63.100 -0.020 0.000 0.777 185 P CB 0.556 32.243 31.700 -0.022 0.000 0.875 186 V N -0.359 119.544 119.914 -0.017 0.000 3.330 186 V HA -0.074 4.025 4.120 -0.035 0.000 0.273 186 V C 1.948 178.031 176.094 -0.018 0.000 1.179 186 V CA 1.582 63.872 62.300 -0.017 0.000 1.174 186 V CB -1.859 29.956 31.823 -0.013 0.000 0.794 186 V HN 0.689 nan 8.190 nan 0.000 0.527 187 G N 0.487 109.275 108.800 -0.021 0.000 2.639 187 G HA2 -0.225 3.714 3.960 -0.035 0.000 0.216 187 G HA3 -0.225 3.714 3.960 -0.035 0.000 0.216 187 G C 0.791 175.678 174.900 -0.022 0.000 1.267 187 G CA 1.736 46.822 45.100 -0.023 0.000 0.801 187 G HN 1.539 nan 8.290 nan 0.000 0.592 188 S N -0.545 115.141 115.700 -0.025 0.000 4.017 188 S HA -0.176 4.273 4.470 -0.035 0.000 0.565 188 S C -0.121 174.464 174.600 -0.024 0.000 0.723 188 S CA 0.825 59.010 58.200 -0.025 0.000 1.352 188 S CB -1.811 61.376 63.200 -0.022 0.000 0.795 188 S HN 0.736 nan 8.310 nan 0.000 0.742 189 E N 2.038 122.223 120.200 -0.025 0.000 2.493 189 E HA 0.108 4.437 4.350 -0.035 0.000 0.255 189 E C 1.182 177.770 176.600 -0.021 0.000 0.999 189 E CA -0.181 56.205 56.400 -0.023 0.000 0.934 189 E CB 0.441 30.128 29.700 -0.023 0.000 0.940 189 E HN 0.510 nan 8.360 nan 0.000 0.473 190 R N 4.335 124.824 120.500 -0.017 0.000 2.183 190 R HA -0.057 4.262 4.340 -0.035 0.000 0.090 190 R C -1.353 174.938 176.300 -0.014 0.000 0.503 190 R CA 0.318 56.409 56.100 -0.015 0.000 1.906 190 R CB -0.755 29.538 30.300 -0.013 0.000 0.472 190 R HN 0.514 nan 8.270 nan 0.000 0.701 191 P HA -0.208 nan 4.420 nan 0.000 0.222 191 P C -0.106 177.192 177.300 -0.003 0.000 1.143 191 P CA 1.662 64.757 63.100 -0.007 0.000 0.803 191 P CB -0.653 31.044 31.700 -0.004 0.000 0.746 192 G N -0.593 108.204 108.800 -0.006 0.000 2.389 192 G HA2 0.446 4.385 3.960 -0.035 0.000 0.317 192 G HA3 0.446 4.385 3.960 -0.035 0.000 0.317 192 G C -0.158 174.735 174.900 -0.011 0.000 1.137 192 G CA -0.642 44.459 45.100 0.002 0.000 0.870 192 G HN -0.116 nan 8.290 nan 0.000 0.496 193 I N 1.756 122.325 120.570 -0.000 0.000 2.280 193 I HA 0.095 4.244 4.170 -0.035 0.000 0.287 193 I C 2.040 178.099 176.117 -0.096 0.000 1.121 193 I CA -0.343 60.914 61.300 -0.071 0.000 1.798 193 I CB -0.116 37.823 38.000 -0.102 0.000 1.489 193 I HN 0.653 nan 8.210 nan 0.000 0.805 194 R N 1.635 122.096 120.500 -0.065 0.000 2.316 194 R HA -0.086 4.233 4.340 -0.035 0.000 0.232 194 R C 0.414 176.664 176.300 -0.083 0.000 1.137 194 R CA 0.750 56.819 56.100 -0.052 0.000 1.012 194 R CB -0.817 29.456 30.300 -0.045 0.000 0.859 194 R HN 0.389 nan 8.270 nan 0.000 0.474 195 V N 2.023 121.840 119.914 -0.162 0.000 3.067 195 V HA 0.086 4.185 4.120 -0.035 0.000 0.388 195 V C -0.225 175.667 176.094 -0.336 0.000 1.330 195 V CA -0.178 62.002 62.300 -0.201 0.000 1.501 195 V CB -0.979 30.725 31.823 -0.199 0.000 1.382 195 V HN 0.254 nan 8.190 nan 0.000 0.532 196 H N 1.692 120.742 119.070 -0.033 0.000 2.673 196 H HA 0.435 4.970 4.556 -0.035 0.000 0.293 196 H C -0.603 174.700 175.328 -0.043 0.000 1.065 196 H CA -0.720 55.308 56.048 -0.032 0.000 1.236 196 H CB 1.141 30.881 29.762 -0.037 0.000 1.389 196 H HN 0.413 nan 8.280 nan 0.000 0.481 197 D N 2.916 123.368 120.400 0.088 0.000 2.255 197 D HA 0.313 4.932 4.640 -0.035 0.000 0.249 197 D C 0.681 177.023 176.300 0.070 0.000 1.078 197 D CA -0.323 53.700 54.000 0.039 0.000 0.896 197 D CB 2.365 43.162 40.800 -0.004 0.000 1.194 197 D HN 0.300 nan 8.370 nan 0.000 0.429 198 V N -0.814 119.136 119.914 0.060 0.000 3.206 198 V HA 0.626 4.725 4.120 -0.035 0.000 0.305 198 V C -0.948 175.212 176.094 0.110 0.000 1.257 198 V CA -1.086 61.296 62.300 0.138 0.000 1.057 198 V CB 2.057 33.964 31.823 0.139 0.000 1.075 198 V HN 0.479 nan 8.190 nan 0.000 0.443 199 N N 0.982 119.765 118.700 0.139 0.000 2.240 199 N HA 0.706 5.425 4.740 -0.035 0.000 0.302 199 N C -1.716 173.844 175.510 0.083 0.000 1.106 199 N CA -0.834 52.257 53.050 0.068 0.000 0.778 199 N CB 2.061 40.544 38.487 -0.006 0.000 1.431 199 N HN 0.552 nan 8.380 nan 0.000 0.479 200 L N 2.780 124.012 121.223 0.015 0.000 2.276 200 L HA 0.484 4.803 4.340 -0.035 0.000 0.286 200 L C -0.611 176.171 176.870 -0.147 0.000 1.024 200 L CA -0.327 54.496 54.840 -0.029 0.000 0.826 200 L CB 0.600 42.626 42.059 -0.056 0.000 1.211 200 L HN 0.550 nan 8.230 nan 0.000 0.422 201 I N 2.936 123.413 120.570 -0.155 0.000 2.297 201 I HA 0.440 4.589 4.170 -0.035 0.000 0.291 201 I C 1.037 177.032 176.117 -0.204 0.000 1.033 201 I CA 0.167 61.352 61.300 -0.191 0.000 1.253 201 I CB 1.385 39.275 38.000 -0.184 0.000 1.396 201 I HN 0.839 nan 8.210 nan 0.000 0.476 202 G N 3.780 112.387 108.800 -0.322 0.000 2.179 202 G HA2 -0.198 3.741 3.960 -0.035 0.000 0.220 202 G HA3 -0.198 3.741 3.960 -0.035 0.000 0.220 202 G C 0.046 174.710 174.900 -0.394 0.000 0.990 202 G CA -0.626 44.278 45.100 -0.326 0.000 0.646 202 G HN 0.498 nan 8.290 nan 0.000 0.517 203 E N 0.258 120.197 120.200 -0.436 0.000 2.152 203 E HA 0.564 4.893 4.350 -0.035 0.000 0.285 203 E C 0.018 176.313 176.600 -0.509 0.000 1.043 203 E CA -0.910 55.285 56.400 -0.341 0.000 0.839 203 E CB 0.258 29.718 29.700 -0.400 0.000 1.069 203 E HN 0.355 nan 8.360 nan 0.000 0.399 204 Y N 2.862 123.113 120.300 -0.082 0.000 2.607 204 Y HA 0.103 4.632 4.550 -0.036 0.000 0.266 204 Y C 0.882 176.741 175.900 -0.068 0.000 1.178 204 Y CA -0.220 57.832 58.100 -0.079 0.000 1.226 204 Y CB -0.222 38.212 38.460 -0.044 0.000 1.144 204 Y HN 0.552 nan 8.280 nan 0.000 0.528 205 N N 1.754 120.474 118.700 0.035 0.000 2.702 205 N HA -0.224 4.495 4.740 -0.035 0.000 0.255 205 N C -0.666 174.871 175.510 0.045 0.000 0.983 205 N CA 0.489 53.594 53.050 0.092 0.000 0.768 205 N CB -1.186 37.374 38.487 0.122 0.000 0.918 205 N HN 0.473 nan 8.380 nan 0.000 0.540 206 I N -2.919 117.692 120.570 0.069 0.000 2.441 206 I HA 0.450 4.599 4.170 -0.035 0.000 0.287 206 I C 1.488 177.572 176.117 -0.055 0.000 1.049 206 I CA -0.224 61.086 61.300 0.017 0.000 1.381 206 I CB 0.887 38.925 38.000 0.063 0.000 1.409 206 I HN 0.287 nan 8.210 nan 0.000 0.523 207 A N 4.506 127.245 122.820 -0.136 0.000 2.847 207 A HA -0.159 4.140 4.320 -0.035 0.000 0.263 207 A C 1.597 179.010 177.584 -0.284 0.000 1.391 207 A CA 1.141 53.042 52.037 -0.227 0.000 0.866 207 A CB -2.151 16.695 19.000 -0.257 0.000 1.057 207 A HN 2.328 nan 8.150 nan 0.000 0.673 208 G N -0.993 107.634 108.800 -0.289 0.000 2.186 208 G HA2 -0.409 3.530 3.960 -0.035 0.000 0.266 208 G HA3 -0.409 3.530 3.960 -0.035 0.000 0.266 208 G C 0.832 175.555 174.900 -0.294 0.000 0.982 208 G CA 1.647 46.463 45.100 -0.473 0.000 0.670 208 G HN 2.100 nan 8.290 nan 0.000 0.533 209 E N -0.529 119.592 120.200 -0.132 0.000 2.169 209 E HA -0.263 4.066 4.350 -0.035 0.000 0.202 209 E C 1.928 178.576 176.600 0.081 0.000 1.016 209 E CA 1.526 57.915 56.400 -0.018 0.000 0.817 209 E CB -0.349 29.409 29.700 0.096 0.000 0.736 209 E HN 0.761 nan 8.360 nan 0.000 0.462 210 F N 0.114 120.057 119.950 -0.011 0.000 2.216 210 F HA -0.172 4.334 4.527 -0.035 0.000 0.300 210 F C 1.329 177.198 175.800 0.115 0.000 1.085 210 F CA 1.129 59.139 58.000 0.015 0.000 1.326 210 F CB -0.141 38.871 39.000 0.020 0.000 1.027 210 F HN 0.088 nan 8.300 nan 0.000 0.497 211 W N 0.219 121.396 121.300 -0.206 0.000 2.401 211 W HA -0.226 4.412 4.660 -0.036 0.000 0.264 211 W C 2.257 178.626 176.519 -0.251 0.000 1.209 211 W CA 1.204 58.390 57.345 -0.264 0.000 1.170 211 W CB -1.309 28.024 29.460 -0.211 0.000 1.134 211 W HN 0.221 nan 8.180 nan 0.000 0.587 212 H N -2.050 117.019 119.070 -0.003 0.000 2.465 212 H HA 0.067 4.603 4.556 -0.034 0.000 0.289 212 H C 2.190 177.422 175.328 -0.160 0.000 1.022 212 H CA 1.443 57.465 56.048 -0.043 0.000 1.340 212 H CB -0.473 29.289 29.762 0.000 0.000 1.437 212 H HN -0.016 nan 8.280 nan 0.000 0.539 213 V N 0.711 120.484 119.914 -0.236 0.000 2.725 213 V HA -0.111 3.988 4.120 -0.035 0.000 0.247 213 V C 2.468 178.258 176.094 -0.506 0.000 1.058 213 V CA 0.603 62.642 62.300 -0.435 0.000 1.080 213 V CB -0.413 30.958 31.823 -0.753 0.000 0.713 213 V HN 0.163 nan 8.190 nan 0.000 0.465 214 L N 1.512 122.282 121.223 -0.756 0.000 2.012 214 L HA -0.048 4.271 4.340 -0.035 0.000 0.210 214 L C -0.197 176.498 176.870 -0.292 0.000 1.073 214 L CA 2.507 56.973 54.840 -0.623 0.000 0.748 214 L CB -1.804 39.867 42.059 -0.647 0.000 0.891 214 L HN 0.255 nan 8.230 nan 0.000 0.431 215 P HA -0.144 nan 4.420 nan 0.000 0.218 215 P C 1.877 179.134 177.300 -0.073 0.000 1.148 215 P CA 1.000 64.029 63.100 -0.119 0.000 0.822 215 P CB -0.011 31.646 31.700 -0.073 0.000 0.784 216 L N -1.177 120.012 121.223 -0.057 0.000 1.994 216 L HA -0.136 4.183 4.340 -0.035 0.000 0.208 216 L C 2.498 179.360 176.870 -0.014 0.000 1.071 216 L CA 1.733 56.579 54.840 0.009 0.000 0.745 216 L CB -2.023 40.089 42.059 0.088 0.000 0.892 216 L HN -0.017 nan 8.230 nan 0.000 0.431 217 L N -0.664 120.525 121.223 -0.056 0.000 1.990 217 L HA -0.280 4.039 4.340 -0.035 0.000 0.213 217 L C 2.343 179.171 176.870 -0.070 0.000 1.072 217 L CA 1.529 56.328 54.840 -0.068 0.000 0.755 217 L CB -0.883 41.127 42.059 -0.082 0.000 0.889 217 L HN 0.233 nan 8.230 nan 0.000 0.432 218 D N -0.078 120.275 120.400 -0.078 0.000 2.133 218 D HA -0.253 4.366 4.640 -0.035 0.000 0.192 218 D C 2.092 178.365 176.300 -0.045 0.000 1.001 218 D CA 1.491 55.452 54.000 -0.065 0.000 0.844 218 D CB -0.104 40.649 40.800 -0.079 0.000 0.944 218 D HN 0.372 nan 8.370 nan 0.000 0.447 219 E N -0.371 119.807 120.200 -0.037 0.000 2.085 219 E HA -0.173 4.156 4.350 -0.035 0.000 0.194 219 E C 1.546 178.138 176.600 -0.013 0.000 0.994 219 E CA 0.653 57.040 56.400 -0.021 0.000 0.801 219 E CB 0.044 29.738 29.700 -0.010 0.000 0.743 219 E HN 0.106 nan 8.360 nan 0.000 0.453 220 L N 0.078 121.293 121.223 -0.014 0.000 2.552 220 L HA 0.092 4.411 4.340 -0.035 0.000 0.227 220 L C 1.513 178.378 176.870 -0.008 0.000 1.146 220 L CA 1.471 56.306 54.840 -0.008 0.000 0.858 220 L CB -0.893 41.157 42.059 -0.015 0.000 0.969 220 L HN 0.405 nan 8.230 nan 0.000 0.451 221 G N 0.323 109.113 108.800 -0.016 0.000 2.198 221 G HA2 -0.272 3.667 3.960 -0.035 0.000 0.257 221 G HA3 -0.272 3.667 3.960 -0.035 0.000 0.257 221 G C 0.227 175.126 174.900 -0.001 0.000 1.042 221 G CA 0.028 45.124 45.100 -0.007 0.000 0.791 221 G HN 0.316 nan 8.290 nan 0.000 0.502 222 L N 0.400 121.593 121.223 -0.051 0.000 2.259 222 L HA 0.426 4.745 4.340 -0.035 0.000 0.288 222 L C 1.136 177.965 176.870 -0.067 0.000 1.051 222 L CA -0.823 53.965 54.840 -0.088 0.000 0.824 222 L CB 1.122 43.023 42.059 -0.263 0.000 1.206 222 L HN 0.252 nan 8.230 nan 0.000 0.429 223 R N 2.793 123.273 120.500 -0.033 0.000 2.347 223 R HA 0.340 4.659 4.340 -0.035 0.000 0.304 223 R C -0.913 175.381 176.300 -0.011 0.000 1.072 223 R CA -0.450 55.636 56.100 -0.024 0.000 0.980 223 R CB 1.029 31.316 30.300 -0.021 0.000 0.986 223 R HN 0.394 nan 8.270 nan 0.000 0.448 224 V N 7.622 127.542 119.914 0.010 0.000 2.385 224 V HA 0.060 4.159 4.120 -0.035 0.000 0.269 224 V C 1.460 177.563 176.094 0.016 0.000 1.043 224 V CA -0.222 62.101 62.300 0.038 0.000 0.906 224 V CB 1.346 33.230 31.823 0.101 0.000 0.995 224 V HN 0.886 nan 8.190 nan 0.000 0.467 225 L N 3.385 124.608 121.223 -0.001 0.000 2.072 225 L HA 0.045 4.364 4.340 -0.035 0.000 0.205 225 L C 0.951 177.805 176.870 -0.026 0.000 1.079 225 L CA 1.297 56.121 54.840 -0.025 0.000 0.752 225 L CB 0.096 42.124 42.059 -0.051 0.000 0.906 225 L HN 0.708 nan 8.230 nan 0.000 0.436 226 C N -0.753 118.530 119.300 -0.029 0.000 2.931 226 C HA 0.370 4.809 4.460 -0.035 0.000 0.370 226 C C -0.004 174.939 174.990 -0.079 0.000 1.071 226 C CA -0.635 58.354 59.018 -0.048 0.000 1.266 226 C CB 1.402 29.102 27.740 -0.067 0.000 1.691 226 C HN 0.142 nan 8.230 nan 0.000 0.511 227 T N 6.030 120.510 114.554 -0.123 0.000 2.794 227 T HA 0.252 4.581 4.350 -0.035 0.000 0.304 227 T C 0.033 174.575 174.700 -0.264 0.000 0.973 227 T CA -0.059 61.880 62.100 -0.267 0.000 0.972 227 T CB 0.340 68.925 68.868 -0.472 0.000 0.952 227 T HN 0.615 nan 8.240 nan 0.000 0.509 228 L N 4.626 125.693 121.223 -0.260 0.000 2.699 228 L HA 0.374 4.693 4.340 -0.035 0.000 0.283 228 L C 0.770 177.428 176.870 -0.354 0.000 1.166 228 L CA 0.497 55.200 54.840 -0.229 0.000 1.043 228 L CB -1.670 40.271 42.059 -0.197 0.000 1.369 228 L HN 0.877 nan 8.230 nan 0.000 0.462 229 A N 3.231 125.922 122.820 -0.214 0.000 3.395 229 A HA 0.219 4.518 4.320 -0.035 0.000 0.256 229 A C 0.478 177.955 177.584 -0.178 0.000 1.332 229 A CA 0.364 52.325 52.037 -0.127 0.000 0.769 229 A CB -2.133 16.879 19.000 0.020 0.000 1.016 229 A HN 1.574 nan 8.150 nan 0.000 0.503 230 G N -0.069 108.628 108.800 -0.172 0.000 2.182 230 G HA2 0.626 4.565 3.960 -0.035 0.000 0.293 230 G HA3 0.626 4.565 3.960 -0.035 0.000 0.293 230 G C -0.195 174.664 174.900 -0.067 0.000 1.409 230 G CA 0.887 45.892 45.100 -0.159 0.000 1.153 230 G HN 1.584 nan 8.290 nan 0.000 0.586 231 D N -0.262 120.142 120.400 0.007 0.000 2.911 231 D HA -0.134 4.485 4.640 -0.035 0.000 0.227 231 D C 0.847 177.182 176.300 0.059 0.000 1.164 231 D CA 1.565 55.615 54.000 0.083 0.000 0.782 231 D CB -0.983 39.942 40.800 0.208 0.000 1.094 231 D HN 1.062 nan 8.370 nan 0.000 0.425 232 A N 0.174 123.005 122.820 0.018 0.000 2.293 232 A HA 0.773 5.072 4.320 -0.035 0.000 0.302 232 A C 0.558 178.187 177.584 0.074 0.000 1.119 232 A CA -0.413 51.643 52.037 0.032 0.000 0.823 232 A CB 0.927 19.931 19.000 0.007 0.000 1.097 232 A HN 0.197 nan 8.150 nan 0.000 0.491 233 R N 0.155 120.711 120.500 0.092 0.000 2.873 233 R HA 0.256 4.575 4.340 -0.035 0.000 0.264 233 R C 0.324 176.740 176.300 0.193 0.000 1.026 233 R CA -0.618 55.562 56.100 0.132 0.000 1.002 233 R CB 0.488 30.860 30.300 0.119 0.000 1.174 233 R HN 0.892 nan 8.270 nan 0.000 0.488 234 Y N 2.833 123.189 120.300 0.092 0.000 2.081 234 Y HA -0.287 4.242 4.550 -0.035 0.000 0.280 234 Y C 2.303 178.378 175.900 0.292 0.000 1.163 234 Y CA 2.327 60.537 58.100 0.183 0.000 1.135 234 Y CB 0.139 38.616 38.460 0.030 0.000 0.970 234 Y HN 0.553 nan 8.280 nan 0.000 0.498 235 R N 0.360 121.020 120.500 0.266 0.000 2.357 235 R HA -0.108 4.211 4.340 -0.035 0.000 0.202 235 R C 1.420 177.738 176.300 0.030 0.000 1.047 235 R CA 1.565 57.753 56.100 0.146 0.000 1.034 235 R CB -0.448 29.953 30.300 0.169 0.000 0.875 235 R HN 0.493 nan 8.270 nan 0.000 0.473 236 E N 0.535 120.749 120.200 0.023 0.000 2.216 236 E HA -0.018 4.311 4.350 -0.035 0.000 0.192 236 E C 1.734 178.280 176.600 -0.091 0.000 0.973 236 E CA 0.489 56.879 56.400 -0.017 0.000 0.851 236 E CB 0.437 30.143 29.700 0.010 0.000 0.804 236 E HN 0.180 nan 8.360 nan 0.000 0.477 237 V N 1.522 121.356 119.914 -0.134 0.000 2.323 237 V HA -0.258 3.841 4.120 -0.035 0.000 0.244 237 V C 2.143 177.921 176.094 -0.526 0.000 1.041 237 V CA 1.511 63.646 62.300 -0.274 0.000 1.025 237 V CB -0.701 31.020 31.823 -0.169 0.000 0.656 237 V HN 0.242 nan 8.190 nan 0.000 0.451 238 Q N 0.878 120.208 119.800 -0.784 0.000 2.231 238 Q HA -0.317 4.002 4.340 -0.035 0.000 0.217 238 Q C 1.895 177.752 176.000 -0.238 0.000 1.013 238 Q CA 2.340 57.776 55.803 -0.611 0.000 0.917 238 Q CB -0.810 27.772 28.738 -0.260 0.000 0.968 238 Q HN 0.797 nan 8.270 nan 0.000 0.414 239 T N -2.973 111.510 114.554 -0.117 0.000 3.278 239 T HA 0.292 4.621 4.350 -0.035 0.000 0.251 239 T C 1.167 175.831 174.700 -0.059 0.000 1.039 239 T CA -0.174 61.924 62.100 -0.003 0.000 0.935 239 T CB 0.008 68.837 68.868 -0.065 0.000 1.034 239 T HN 0.130 nan 8.240 nan 0.000 0.575 240 M N 1.496 121.098 119.600 0.003 0.000 2.419 240 M HA 0.022 4.481 4.480 -0.035 0.000 0.264 240 M C 2.021 178.247 176.300 -0.123 0.000 1.082 240 M CA 0.851 56.102 55.300 -0.081 0.000 1.119 240 M CB -0.091 32.435 32.600 -0.124 0.000 1.398 240 M HN 0.528 nan 8.290 nan 0.000 0.453 241 H N -1.048 117.760 119.070 -0.437 0.000 2.546 241 H HA 0.082 4.617 4.556 -0.035 0.000 0.277 241 H C 1.215 176.301 175.328 -0.402 0.000 1.004 241 H CA 0.526 56.137 56.048 -0.728 0.000 1.231 241 H CB -0.520 28.369 29.762 -1.456 0.000 1.382 241 H HN 0.317 nan 8.280 nan 0.000 0.580 242 R N 0.868 120.996 120.500 -0.619 0.000 2.334 242 R HA 0.352 4.671 4.340 -0.035 0.000 0.216 242 R C 0.805 176.998 176.300 -0.178 0.000 0.905 242 R CA 0.373 56.234 56.100 -0.399 0.000 1.064 242 R CB 0.269 30.288 30.300 -0.468 0.000 1.046 242 R HN 0.253 nan 8.270 nan 0.000 0.508 243 A N 1.602 124.340 122.820 -0.136 0.000 2.583 243 A HA -0.096 4.203 4.320 -0.035 0.000 0.231 243 A C 0.849 178.448 177.584 0.025 0.000 1.065 243 A CA 0.374 52.394 52.037 -0.029 0.000 0.760 243 A CB 0.377 19.375 19.000 -0.002 0.000 1.001 243 A HN 0.291 nan 8.150 nan 0.000 0.509 244 E N -0.437 119.812 120.200 0.082 0.000 2.244 244 E HA 0.213 4.542 4.350 -0.035 0.000 0.196 244 E C -0.680 176.014 176.600 0.157 0.000 0.939 244 E CA 0.476 56.947 56.400 0.117 0.000 0.884 244 E CB 0.590 30.381 29.700 0.151 0.000 0.850 244 E HN 0.390 nan 8.360 nan 0.000 0.481 245 V N 1.736 121.775 119.914 0.208 0.000 2.569 245 V HA 0.221 4.320 4.120 -0.035 0.000 0.301 245 V C -0.899 175.358 176.094 0.273 0.000 1.044 245 V CA -0.838 61.629 62.300 0.277 0.000 0.874 245 V CB 1.694 33.766 31.823 0.414 0.000 1.002 245 V HN 0.127 nan 8.190 nan 0.000 0.424 246 N N 3.876 122.691 118.700 0.192 0.000 2.508 246 N HA 0.716 5.435 4.740 -0.035 0.000 0.285 246 N C -0.606 174.844 175.510 -0.100 0.000 1.144 246 N CA -0.580 52.515 53.050 0.075 0.000 0.978 246 N CB 1.474 39.980 38.487 0.033 0.000 1.180 246 N HN 0.666 nan 8.380 nan 0.000 0.484 247 M N 2.707 122.137 119.600 -0.283 0.000 2.165 247 M HA 0.333 4.793 4.480 -0.035 0.000 0.283 247 M C -1.651 174.375 176.300 -0.456 0.000 0.978 247 M CA -0.711 54.124 55.300 -0.774 0.000 0.948 247 M CB 1.274 33.279 32.600 -0.992 0.000 1.599 247 M HN 0.342 nan 8.290 nan 0.000 0.450 248 M N 5.141 124.503 119.600 -0.396 0.000 2.266 248 M HA 0.218 4.677 4.480 -0.035 0.000 0.340 248 M C -0.758 175.446 176.300 -0.160 0.000 1.486 248 M CA -0.176 54.991 55.300 -0.221 0.000 1.209 248 M CB 0.058 32.577 32.600 -0.136 0.000 1.714 248 M HN 0.450 nan 8.290 nan 0.000 0.459 249 V N 4.418 124.272 119.914 -0.099 0.000 2.338 249 V HA 0.107 4.206 4.120 -0.035 0.000 0.255 249 V C 1.206 177.331 176.094 0.052 0.000 1.082 249 V CA -0.262 62.032 62.300 -0.009 0.000 0.951 249 V CB -0.347 31.504 31.823 0.046 0.000 1.102 249 V HN 1.150 nan 8.190 nan 0.000 0.489 250 C N 2.831 122.172 119.300 0.067 0.000 5.885 250 C HA -0.269 4.170 4.460 -0.035 0.000 0.328 250 C C 1.726 176.763 174.990 0.078 0.000 2.433 250 C CA 1.063 60.149 59.018 0.112 0.000 2.197 250 C CB -1.814 26.046 27.740 0.200 0.000 3.236 250 C HN 0.792 nan 8.230 nan 0.000 0.260 251 S N 1.634 117.384 115.700 0.084 0.000 2.885 251 S HA 0.016 4.465 4.470 -0.035 0.000 0.334 251 S C 0.816 175.430 174.600 0.023 0.000 1.224 251 S CA 0.711 58.952 58.200 0.068 0.000 1.080 251 S CB 0.241 63.491 63.200 0.085 0.000 0.801 251 S HN 0.580 nan 8.310 nan 0.000 0.510 252 K N 2.140 122.557 120.400 0.027 0.000 2.360 252 K HA 0.169 4.468 4.320 -0.035 0.000 0.196 252 K C 2.032 178.633 176.600 0.002 0.000 1.049 252 K CA 0.397 56.690 56.287 0.009 0.000 1.049 252 K CB 0.144 32.657 32.500 0.022 0.000 0.881 252 K HN 0.630 nan 8.250 nan 0.000 0.542 253 A N 1.030 123.859 122.820 0.016 0.000 2.076 253 A HA -0.087 4.212 4.320 -0.035 0.000 0.220 253 A C 1.740 179.320 177.584 -0.006 0.000 1.160 253 A CA 1.258 53.304 52.037 0.014 0.000 0.653 253 A CB -0.247 18.770 19.000 0.030 0.000 0.801 253 A HN 0.184 nan 8.150 nan 0.000 0.455 254 M N -0.909 118.675 119.600 -0.027 0.000 2.496 254 M HA 0.259 4.718 4.480 -0.035 0.000 0.330 254 M C 0.863 177.077 176.300 -0.143 0.000 1.133 254 M CA -0.029 55.231 55.300 -0.067 0.000 0.964 254 M CB 0.133 32.699 32.600 -0.057 0.000 1.401 254 M HN 0.302 nan 8.290 nan 0.000 0.520 255 L N 1.272 122.413 121.223 -0.136 0.000 2.151 255 L HA -0.312 4.007 4.340 -0.035 0.000 0.215 255 L C 2.075 178.777 176.870 -0.281 0.000 1.084 255 L CA 2.231 56.940 54.840 -0.220 0.000 0.764 255 L CB -0.779 41.230 42.059 -0.083 0.000 0.891 255 L HN 0.606 nan 8.230 nan 0.000 0.435 256 N N -0.619 117.982 118.700 -0.164 0.000 2.348 256 N HA -0.190 4.529 4.740 -0.035 0.000 0.185 256 N C 1.722 177.130 175.510 -0.170 0.000 1.019 256 N CA 1.315 54.283 53.050 -0.137 0.000 0.880 256 N CB -0.169 38.276 38.487 -0.069 0.000 0.965 256 N HN 0.317 nan 8.380 nan 0.000 0.437 257 V N -1.212 118.582 119.914 -0.200 0.000 2.379 257 V HA 0.227 4.326 4.120 -0.035 0.000 0.243 257 V C 2.459 178.381 176.094 -0.287 0.000 1.035 257 V CA 1.151 63.339 62.300 -0.187 0.000 1.035 257 V CB -1.103 30.639 31.823 -0.136 0.000 0.673 257 V HN 0.353 nan 8.190 nan 0.000 0.457 258 A N 1.485 124.014 122.820 -0.484 0.000 1.927 258 A HA -0.323 3.976 4.320 -0.035 0.000 0.220 258 A C 2.511 179.591 177.584 -0.841 0.000 1.185 258 A CA 2.871 54.434 52.037 -0.790 0.000 0.639 258 A CB -0.863 17.247 19.000 -1.483 0.000 0.820 258 A HN 0.787 nan 8.150 nan 0.000 0.451 259 R N -0.470 119.522 120.500 -0.846 0.000 2.062 259 R HA -0.082 4.237 4.340 -0.035 0.000 0.229 259 R C 2.048 178.294 176.300 -0.090 0.000 1.128 259 R CA 1.755 57.627 56.100 -0.381 0.000 0.960 259 R CB -0.330 29.853 30.300 -0.195 0.000 0.855 259 R HN 0.449 nan 8.270 nan 0.000 0.432 260 K N 0.391 120.726 120.400 -0.109 0.000 2.148 260 K HA -0.005 4.294 4.320 -0.035 0.000 0.204 260 K C 2.107 178.716 176.600 0.015 0.000 1.050 260 K CA 0.889 57.153 56.287 -0.037 0.000 0.942 260 K CB 0.033 32.508 32.500 -0.042 0.000 0.724 260 K HN 0.183 nan 8.250 nan 0.000 0.446 261 L N 1.036 122.279 121.223 0.033 0.000 2.056 261 L HA -0.213 4.106 4.340 -0.035 0.000 0.207 261 L C 2.686 179.682 176.870 0.209 0.000 1.078 261 L CA 1.772 56.720 54.840 0.181 0.000 0.749 261 L CB -0.876 41.244 42.059 0.100 0.000 0.901 261 L HN 0.325 nan 8.230 nan 0.000 0.433 262 Q N 1.226 121.122 119.800 0.161 0.000 2.061 262 Q HA -0.252 4.067 4.340 -0.035 0.000 0.204 262 Q C 1.913 178.010 176.000 0.161 0.000 0.984 262 Q CA 2.443 58.388 55.803 0.238 0.000 0.846 262 Q CB -0.366 28.637 28.738 0.443 0.000 0.902 262 Q HN 0.644 nan 8.270 nan 0.000 0.421 263 E N -0.893 119.372 120.200 0.108 0.000 2.152 263 E HA -0.113 4.216 4.350 -0.035 0.000 0.192 263 E C 1.406 177.988 176.600 -0.031 0.000 0.983 263 E CA 1.510 57.938 56.400 0.048 0.000 0.818 263 E CB -0.230 29.492 29.700 0.036 0.000 0.758 263 E HN 0.364 nan 8.360 nan 0.000 0.467 264 T N -0.618 113.876 114.554 -0.101 0.000 3.035 264 T HA 0.027 4.356 4.350 -0.035 0.000 0.259 264 T C 0.299 174.667 174.700 -0.554 0.000 1.078 264 T CA 0.729 62.609 62.100 -0.366 0.000 1.132 264 T CB -0.047 68.487 68.868 -0.557 0.000 0.900 264 T HN 0.315 nan 8.240 nan 0.000 0.480 265 Y N -0.460 119.870 120.300 0.050 0.000 2.527 265 Y HA 0.471 5.000 4.550 -0.035 0.000 0.247 265 Y C 1.713 177.651 175.900 0.062 0.000 1.138 265 Y CA -0.389 57.748 58.100 0.061 0.000 1.228 265 Y CB 0.540 39.050 38.460 0.083 0.000 1.252 265 Y HN 0.200 nan 8.280 nan 0.000 0.531 266 G N 0.496 109.398 108.800 0.171 0.000 2.159 266 G HA2 -0.281 3.658 3.960 -0.035 0.000 0.256 266 G HA3 -0.281 3.658 3.960 -0.035 0.000 0.256 266 G C 0.155 175.148 174.900 0.155 0.000 0.977 266 G CA 0.366 45.548 45.100 0.135 0.000 0.652 266 G HN 0.237 nan 8.290 nan 0.000 0.531 267 T N 4.113 118.784 114.554 0.195 0.000 2.752 267 T HA 0.476 4.805 4.350 -0.035 0.000 0.295 267 T C -1.538 173.300 174.700 0.230 0.000 0.923 267 T CA -0.276 61.936 62.100 0.186 0.000 1.112 267 T CB 1.807 70.777 68.868 0.170 0.000 0.884 267 T HN 0.294 nan 8.240 nan 0.000 0.525 268 P HA 0.371 nan 4.420 nan 0.000 0.274 268 P C -0.871 176.616 177.300 0.312 0.000 1.246 268 P CA -0.503 62.715 63.100 0.197 0.000 0.795 268 P CB 0.811 32.576 31.700 0.108 0.000 1.006 269 W N 2.139 123.475 121.300 0.060 0.000 3.018 269 W HA 0.717 5.356 4.660 -0.036 0.000 0.352 269 W C -2.272 174.302 176.519 0.092 0.000 1.230 269 W CA -1.015 56.341 57.345 0.017 0.000 1.162 269 W CB 0.548 29.968 29.460 -0.067 0.000 1.483 269 W HN 0.487 nan 8.180 nan 0.000 0.584 270 F N -0.539 119.510 119.950 0.166 0.000 2.745 270 F HA 0.781 5.287 4.527 -0.036 0.000 0.316 270 F C -1.266 174.622 175.800 0.147 0.000 1.155 270 F CA -1.618 56.374 58.000 -0.013 0.000 0.937 270 F CB 1.411 40.327 39.000 -0.140 0.000 1.361 270 F HN 0.503 nan 8.300 nan 0.000 0.472 271 E N 0.507 120.846 120.200 0.231 0.000 2.222 271 E HA 0.731 5.060 4.350 -0.035 0.000 0.267 271 E C -0.689 176.009 176.600 0.163 0.000 0.884 271 E CA -1.259 55.193 56.400 0.086 0.000 0.764 271 E CB 2.366 32.119 29.700 0.089 0.000 1.169 271 E HN 1.096 nan 8.360 nan 0.000 0.413 272 G N 0.532 109.356 108.800 0.041 0.000 2.645 272 G HA2 0.504 4.443 3.960 -0.035 0.000 0.292 272 G HA3 0.504 4.443 3.960 -0.035 0.000 0.292 272 G C -1.364 173.484 174.900 -0.087 0.000 1.415 272 G CA -0.516 44.586 45.100 0.004 0.000 0.785 272 G HN 0.456 nan 8.290 nan 0.000 0.483 273 S N -1.477 114.144 115.700 -0.131 0.000 2.599 273 S HA 0.721 5.170 4.470 -0.035 0.000 0.287 273 S C -0.970 173.443 174.600 -0.312 0.000 1.105 273 S CA -0.614 57.540 58.200 -0.076 0.000 0.899 273 S CB 1.534 64.843 63.200 0.181 0.000 1.100 273 S HN 0.481 nan 8.310 nan 0.000 0.482 274 F N 1.601 121.471 119.950 -0.133 0.000 2.730 274 F HA 0.428 4.933 4.527 -0.037 0.000 0.295 274 F C -0.721 174.872 175.800 -0.345 0.000 1.143 274 F CA -0.589 57.281 58.000 -0.217 0.000 1.367 274 F CB 0.033 38.928 39.000 -0.175 0.000 0.970 274 F HN 0.457 nan 8.300 nan 0.000 0.514 275 Y N 0.557 120.950 120.300 0.155 0.000 2.353 275 Y HA 0.601 5.129 4.550 -0.037 0.000 0.340 275 Y C 0.736 176.666 175.900 0.050 0.000 0.972 275 Y CA -1.227 56.941 58.100 0.112 0.000 1.157 275 Y CB 0.987 39.513 38.460 0.110 0.000 1.157 275 Y HN 0.203 nan 8.280 nan 0.000 0.495 276 G N 1.648 110.544 108.800 0.160 0.000 2.663 276 G HA2 -0.169 3.770 3.960 -0.035 0.000 0.686 276 G HA3 -0.169 3.770 3.960 -0.035 0.000 0.686 276 G C 0.277 175.197 174.900 0.033 0.000 1.246 276 G CA -0.420 44.732 45.100 0.087 0.000 0.795 276 G HN 0.876 nan 8.290 nan 0.000 0.627 277 I N -1.522 119.089 120.570 0.069 0.000 2.252 277 I HA 0.057 4.206 4.170 -0.035 0.000 0.245 277 I C 2.460 178.639 176.117 0.105 0.000 1.102 277 I CA 2.609 63.985 61.300 0.127 0.000 1.385 277 I CB -1.138 36.981 38.000 0.197 0.000 1.064 277 I HN 0.597 nan 8.210 nan 0.000 0.414 278 T N 1.536 116.140 114.554 0.082 0.000 2.622 278 T HA -0.183 4.146 4.350 -0.035 0.000 0.266 278 T C 1.447 176.169 174.700 0.036 0.000 1.047 278 T CA 2.253 64.395 62.100 0.069 0.000 1.159 278 T CB -0.764 68.146 68.868 0.070 0.000 0.863 278 T HN 0.498 nan 8.240 nan 0.000 0.422 279 D N 1.114 121.529 120.400 0.025 0.000 2.104 279 D HA -0.078 4.541 4.640 -0.035 0.000 0.194 279 D C 2.301 178.537 176.300 -0.107 0.000 0.994 279 D CA 1.376 55.361 54.000 -0.025 0.000 0.830 279 D CB -0.905 39.898 40.800 0.006 0.000 0.959 279 D HN 0.314 nan 8.370 nan 0.000 0.452 280 T N -0.092 114.393 114.554 -0.115 0.000 2.652 280 T HA -0.174 4.155 4.350 -0.035 0.000 0.267 280 T C 2.163 176.839 174.700 -0.041 0.000 1.039 280 T CA 1.595 63.608 62.100 -0.145 0.000 1.153 280 T CB -0.541 68.078 68.868 -0.414 0.000 0.863 280 T HN 0.036 nan 8.240 nan 0.000 0.428 281 S N 0.614 116.336 115.700 0.037 0.000 2.383 281 S HA -0.147 4.302 4.470 -0.035 0.000 0.229 281 S C 2.174 176.807 174.600 0.056 0.000 1.030 281 S CA 1.116 59.407 58.200 0.151 0.000 1.002 281 S CB -0.302 63.013 63.200 0.192 0.000 0.829 281 S HN 0.477 nan 8.310 nan 0.000 0.467 282 Q N 0.285 120.081 119.800 -0.006 0.000 2.096 282 Q HA -0.016 4.303 4.340 -0.035 0.000 0.197 282 Q C 2.360 178.277 176.000 -0.138 0.000 0.964 282 Q CA 1.092 56.858 55.803 -0.062 0.000 0.838 282 Q CB -0.283 28.420 28.738 -0.059 0.000 0.906 282 Q HN 0.550 nan 8.270 nan 0.000 0.444 283 A N 1.174 123.902 122.820 -0.154 0.000 1.892 283 A HA -0.203 4.096 4.320 -0.035 0.000 0.218 283 A C 2.061 179.600 177.584 -0.076 0.000 1.188 283 A CA 1.339 53.257 52.037 -0.198 0.000 0.631 283 A CB -0.847 17.897 19.000 -0.427 0.000 0.822 283 A HN 0.430 nan 8.150 nan 0.000 0.447 284 L N -1.774 119.521 121.223 0.120 0.000 2.083 284 L HA -0.172 4.147 4.340 -0.035 0.000 0.209 284 L C 2.852 179.794 176.870 0.121 0.000 1.083 284 L CA 1.574 56.573 54.840 0.266 0.000 0.752 284 L CB -0.482 41.735 42.059 0.263 0.000 0.899 284 L HN 0.360 nan 8.230 nan 0.000 0.433 285 R N 0.765 121.267 120.500 0.002 0.000 2.073 285 R HA -0.193 4.126 4.340 -0.035 0.000 0.234 285 R C 1.734 177.953 176.300 -0.135 0.000 1.134 285 R CA 2.014 58.087 56.100 -0.046 0.000 0.952 285 R CB -0.226 30.039 30.300 -0.057 0.000 0.850 285 R HN 0.546 nan 8.270 nan 0.000 0.433 286 D N -1.144 119.058 120.400 -0.329 0.000 2.349 286 D HA -0.091 4.528 4.640 -0.035 0.000 0.224 286 D C 1.194 177.148 176.300 -0.578 0.000 1.029 286 D CA 0.304 54.008 54.000 -0.494 0.000 0.879 286 D CB -0.172 40.249 40.800 -0.631 0.000 0.906 286 D HN 0.085 nan 8.370 nan 0.000 0.528 287 F N 1.784 121.478 119.950 -0.427 0.000 2.113 287 F HA 0.123 4.629 4.527 -0.036 0.000 0.297 287 F C 2.648 178.376 175.800 -0.120 0.000 1.103 287 F CA 0.779 58.693 58.000 -0.145 0.000 1.248 287 F CB -0.807 38.205 39.000 0.020 0.000 0.999 287 F HN 0.097 nan 8.300 nan 0.000 0.475 288 A N 0.716 123.595 122.820 0.098 0.000 1.908 288 A HA -0.229 4.070 4.320 -0.035 0.000 0.218 288 A C 2.243 179.809 177.584 -0.030 0.000 1.181 288 A CA 2.078 54.121 52.037 0.010 0.000 0.627 288 A CB -0.756 18.246 19.000 0.004 0.000 0.818 288 A HN 0.504 nan 8.150 nan 0.000 0.445 289 R N -1.526 118.941 120.500 -0.054 0.000 2.300 289 R HA 0.248 4.567 4.340 -0.035 0.000 0.199 289 R C 1.476 177.746 176.300 -0.049 0.000 0.920 289 R CA 0.508 56.574 56.100 -0.057 0.000 1.046 289 R CB -0.316 29.941 30.300 -0.070 0.000 0.984 289 R HN 0.338 nan 8.270 nan 0.000 0.493 290 L N 1.700 122.901 121.223 -0.038 0.000 2.084 290 L HA 0.178 4.497 4.340 -0.035 0.000 0.202 290 L C 0.974 177.863 176.870 0.032 0.000 1.074 290 L CA 1.207 56.050 54.840 0.005 0.000 0.757 290 L CB -0.057 42.034 42.059 0.052 0.000 0.918 290 L HN 0.332 nan 8.230 nan 0.000 0.444 291 L N -0.505 120.736 121.223 0.029 0.000 2.257 291 L HA 0.454 4.773 4.340 -0.035 0.000 0.290 291 L C -0.950 175.859 176.870 -0.102 0.000 1.044 291 L CA -0.663 54.160 54.840 -0.028 0.000 0.810 291 L CB 0.921 42.932 42.059 -0.080 0.000 1.193 291 L HN 0.150 nan 8.230 nan 0.000 0.425 292 D N 3.129 123.505 120.400 -0.039 0.000 2.329 292 D HA 0.447 5.066 4.640 -0.035 0.000 0.232 292 D C -1.175 175.124 176.300 -0.002 0.000 1.088 292 D CA -0.131 53.855 54.000 -0.024 0.000 0.835 292 D CB 1.227 42.027 40.800 -0.000 0.000 1.078 292 D HN 0.719 nan 8.370 nan 0.000 0.495 293 D N 3.281 123.672 120.400 -0.015 0.000 2.927 293 D HA 0.266 4.885 4.640 -0.035 0.000 0.219 293 D C -2.335 173.972 176.300 0.012 0.000 1.248 293 D CA -1.990 52.025 54.000 0.025 0.000 0.861 293 D CB 2.483 43.320 40.800 0.062 0.000 1.677 293 D HN 0.131 nan 8.370 nan 0.000 0.511 294 P HA 0.156 nan 4.420 nan 0.000 0.234 294 P C 0.537 177.845 177.300 0.014 0.000 1.175 294 P CA 0.293 63.400 63.100 0.011 0.000 0.801 294 P CB 0.746 32.453 31.700 0.011 0.000 0.891 295 D N -0.388 120.026 120.400 0.024 0.000 2.120 295 D HA -0.077 4.542 4.640 -0.035 0.000 0.202 295 D C 1.856 178.171 176.300 0.024 0.000 0.972 295 D CA 0.782 54.797 54.000 0.025 0.000 0.837 295 D CB -0.628 40.191 40.800 0.031 0.000 0.989 295 D HN -0.011 nan 8.370 nan 0.000 0.469 296 L N 1.245 122.487 121.223 0.030 0.000 2.042 296 L HA -0.162 4.157 4.340 -0.035 0.000 0.210 296 L C 2.154 179.027 176.870 0.004 0.000 1.076 296 L CA 1.840 56.689 54.840 0.015 0.000 0.749 296 L CB -1.093 40.953 42.059 -0.022 0.000 0.893 296 L HN -0.056 nan 8.230 nan 0.000 0.432 297 T N -0.116 114.438 114.554 -0.000 0.000 2.674 297 T HA -0.141 4.188 4.350 -0.035 0.000 0.265 297 T C 1.901 176.604 174.700 0.005 0.000 1.039 297 T CA 1.502 63.602 62.100 -0.001 0.000 1.150 297 T CB -0.557 68.308 68.868 -0.006 0.000 0.864 297 T HN 0.544 nan 8.240 nan 0.000 0.427 298 A N 1.786 124.610 122.820 0.006 0.000 1.908 298 A HA -0.154 4.145 4.320 -0.035 0.000 0.218 298 A C 2.362 179.950 177.584 0.007 0.000 1.181 298 A CA 1.540 53.581 52.037 0.006 0.000 0.627 298 A CB -0.493 18.510 19.000 0.005 0.000 0.818 298 A HN 0.439 nan 8.150 nan 0.000 0.445 299 R N -0.643 119.863 120.500 0.010 0.000 2.092 299 R HA -0.088 4.231 4.340 -0.035 0.000 0.231 299 R C 2.439 178.749 176.300 0.016 0.000 1.119 299 R CA 1.764 57.870 56.100 0.011 0.000 0.970 299 R CB -0.759 29.548 30.300 0.012 0.000 0.864 299 R HN 0.770 nan 8.270 nan 0.000 0.440 300 T N -0.491 114.076 114.554 0.021 0.000 2.867 300 T HA -0.084 4.245 4.350 -0.035 0.000 0.268 300 T C 1.568 176.289 174.700 0.035 0.000 1.057 300 T CA 0.872 62.994 62.100 0.037 0.000 1.136 300 T CB -0.023 68.873 68.868 0.046 0.000 0.874 300 T HN 0.065 nan 8.240 nan 0.000 0.466 301 E N 1.924 122.136 120.200 0.021 0.000 2.072 301 E HA 0.096 4.425 4.350 -0.035 0.000 0.191 301 E C 2.640 179.244 176.600 0.007 0.000 0.985 301 E CA 1.286 57.696 56.400 0.016 0.000 0.801 301 E CB -1.016 28.689 29.700 0.008 0.000 0.750 301 E HN 0.693 nan 8.360 nan 0.000 0.452 302 A N 1.526 124.349 122.820 0.004 0.000 1.883 302 A HA -0.163 4.136 4.320 -0.035 0.000 0.217 302 A C 2.343 179.919 177.584 -0.013 0.000 1.186 302 A CA 1.384 53.418 52.037 -0.005 0.000 0.624 302 A CB -0.837 18.161 19.000 -0.003 0.000 0.822 302 A HN 0.259 nan 8.150 nan 0.000 0.444 303 L N -0.063 121.160 121.223 -0.001 0.000 1.961 303 L HA -0.200 4.119 4.340 -0.035 0.000 0.210 303 L C 2.586 179.431 176.870 -0.043 0.000 1.072 303 L CA 2.193 57.028 54.840 -0.008 0.000 0.749 303 L CB -0.518 41.561 42.059 0.033 0.000 0.889 303 L HN 0.610 nan 8.230 nan 0.000 0.432 304 I N -0.638 119.935 120.570 0.005 0.000 2.185 304 I HA -0.310 3.839 4.170 -0.035 0.000 0.246 304 I C 2.504 178.572 176.117 -0.081 0.000 1.088 304 I CA 1.841 63.133 61.300 -0.013 0.000 1.347 304 I CB -1.383 36.665 38.000 0.080 0.000 1.041 304 I HN 0.232 nan 8.210 nan 0.000 0.415 305 A N 0.916 123.709 122.820 -0.045 0.000 1.859 305 A HA -0.310 3.989 4.320 -0.035 0.000 0.218 305 A C 2.632 180.166 177.584 -0.084 0.000 1.209 305 A CA 2.713 54.721 52.037 -0.048 0.000 0.639 305 A CB -1.093 17.889 19.000 -0.029 0.000 0.835 305 A HN 0.566 nan 8.150 nan 0.000 0.450 306 R N -1.030 119.416 120.500 -0.091 0.000 2.083 306 R HA -0.196 4.123 4.340 -0.035 0.000 0.237 306 R C 2.292 178.487 176.300 -0.174 0.000 1.137 306 R CA 2.031 58.069 56.100 -0.103 0.000 0.951 306 R CB -0.272 29.979 30.300 -0.081 0.000 0.851 306 R HN 0.637 nan 8.270 nan 0.000 0.434 307 E N 0.258 120.274 120.200 -0.306 0.000 2.047 307 E HA -0.147 4.182 4.350 -0.035 0.000 0.191 307 E C 1.809 178.115 176.600 -0.489 0.000 0.987 307 E CA 1.356 57.430 56.400 -0.543 0.000 0.799 307 E CB 0.098 29.107 29.700 -1.152 0.000 0.752 307 E HN 0.320 nan 8.360 nan 0.000 0.449 308 E N 0.194 120.157 120.200 -0.395 0.000 2.049 308 E HA -0.303 4.026 4.350 -0.035 0.000 0.198 308 E C 2.118 178.667 176.600 -0.085 0.000 1.007 308 E CA 1.123 57.434 56.400 -0.149 0.000 0.809 308 E CB -0.337 29.332 29.700 -0.051 0.000 0.749 308 E HN 0.314 nan 8.360 nan 0.000 0.450 309 A N 1.894 124.663 122.820 -0.086 0.000 1.884 309 A HA -0.305 3.994 4.320 -0.035 0.000 0.219 309 A C 2.123 179.681 177.584 -0.043 0.000 1.197 309 A CA 2.131 54.138 52.037 -0.050 0.000 0.637 309 A CB -0.580 18.391 19.000 -0.048 0.000 0.827 309 A HN 0.120 nan 8.150 nan 0.000 0.450 310 K N -0.649 119.708 120.400 -0.071 0.000 1.991 310 K HA -0.145 4.154 4.320 -0.035 0.000 0.212 310 K C 1.918 178.506 176.600 -0.019 0.000 1.049 310 K CA 2.093 58.352 56.287 -0.047 0.000 0.932 310 K CB -0.373 32.085 32.500 -0.070 0.000 0.717 310 K HN 0.335 nan 8.250 nan 0.000 0.441 311 V N 0.628 120.526 119.914 -0.028 0.000 2.307 311 V HA -0.204 3.895 4.120 -0.035 0.000 0.245 311 V C 2.259 178.377 176.094 0.041 0.000 1.045 311 V CA 1.764 64.079 62.300 0.026 0.000 1.024 311 V CB -0.758 31.115 31.823 0.082 0.000 0.651 311 V HN 0.288 nan 8.190 nan 0.000 0.449 312 R N 0.989 121.509 120.500 0.034 0.000 2.096 312 R HA -0.178 4.141 4.340 -0.035 0.000 0.240 312 R C 2.531 178.860 176.300 0.049 0.000 1.139 312 R CA 1.791 57.917 56.100 0.043 0.000 0.952 312 R CB -0.902 29.417 30.300 0.032 0.000 0.854 312 R HN 0.545 nan 8.270 nan 0.000 0.436 313 A N 1.109 123.951 122.820 0.037 0.000 1.917 313 A HA -0.147 4.152 4.320 -0.035 0.000 0.219 313 A C 2.241 179.869 177.584 0.073 0.000 1.182 313 A CA 1.848 53.912 52.037 0.044 0.000 0.633 313 A CB -0.669 18.348 19.000 0.028 0.000 0.819 313 A HN 0.436 nan 8.150 nan 0.000 0.448 314 A N -2.160 120.707 122.820 0.078 0.000 2.238 314 A HA 0.382 4.681 4.320 -0.035 0.000 0.208 314 A C 1.627 179.321 177.584 0.184 0.000 1.177 314 A CA 0.887 52.996 52.037 0.119 0.000 0.804 314 A CB -0.178 18.873 19.000 0.086 0.000 0.823 314 A HN 0.382 nan 8.150 nan 0.000 0.482 315 L N -1.181 120.135 121.223 0.155 0.000 2.642 315 L HA 0.141 4.460 4.340 -0.035 0.000 0.233 315 L C 2.137 179.146 176.870 0.232 0.000 1.077 315 L CA 0.904 55.857 54.840 0.188 0.000 0.879 315 L CB -0.047 42.062 42.059 0.084 0.000 1.151 315 L HN 0.492 nan 8.230 nan 0.000 0.495 316 E N 1.253 121.546 120.200 0.155 0.000 2.070 316 E HA -0.215 4.114 4.350 -0.035 0.000 0.197 316 E C -0.811 175.854 176.600 0.108 0.000 1.004 316 E CA 1.867 58.334 56.400 0.111 0.000 0.805 316 E CB -1.067 28.674 29.700 0.069 0.000 0.744 316 E HN 0.269 nan 8.360 nan 0.000 0.451 317 P HA -0.101 nan 4.420 nan 0.000 0.222 317 P C 0.561 177.800 177.300 -0.101 0.000 1.147 317 P CA 1.236 64.314 63.100 -0.036 0.000 0.790 317 P CB -0.405 31.230 31.700 -0.108 0.000 0.780 318 W N -0.844 120.461 121.300 0.007 0.000 2.942 318 W HA 0.206 4.867 4.660 0.003 0.000 0.263 318 W C 2.218 178.737 176.519 0.000 0.000 1.296 318 W CA -0.072 57.276 57.345 0.005 0.000 1.504 318 W CB -0.414 29.050 29.460 0.006 0.000 1.096 318 W HN -0.160 nan 8.180 nan 0.000 0.639 319 R N 0.521 121.135 120.500 0.189 0.000 2.105 319 R HA -0.131 4.188 4.340 -0.035 0.000 0.239 319 R C 2.269 178.612 176.300 0.071 0.000 1.135 319 R CA 1.524 57.692 56.100 0.113 0.000 0.967 319 R CB -0.911 29.437 30.300 0.080 0.000 0.861 319 R HN 0.169 nan 8.270 nan 0.000 0.442 320 A N 1.636 124.483 122.820 0.046 0.000 1.908 320 A HA -0.197 4.102 4.320 -0.035 0.000 0.218 320 A C 2.126 179.727 177.584 0.027 0.000 1.181 320 A CA 1.350 53.399 52.037 0.021 0.000 0.627 320 A CB -0.332 18.664 19.000 -0.006 0.000 0.818 320 A HN 0.276 nan 8.150 nan 0.000 0.445 321 R N -0.839 119.688 120.500 0.044 0.000 2.090 321 R HA 0.090 4.409 4.340 -0.035 0.000 0.228 321 R C 1.504 177.844 176.300 0.068 0.000 1.110 321 R CA 1.085 57.216 56.100 0.052 0.000 0.973 321 R CB -0.216 30.122 30.300 0.063 0.000 0.869 321 R HN 0.364 nan 8.270 nan 0.000 0.440 322 L N 0.472 121.747 121.223 0.086 0.000 2.408 322 L HA 0.128 4.447 4.340 -0.035 0.000 0.215 322 L C 0.765 177.650 176.870 0.026 0.000 1.081 322 L CA 0.351 55.224 54.840 0.055 0.000 0.840 322 L CB -0.674 41.419 42.059 0.058 0.000 1.002 322 L HN 0.113 nan 8.230 nan 0.000 0.468 323 E N 1.550 121.769 120.200 0.032 0.000 2.585 323 E HA 0.152 4.481 4.350 -0.035 0.000 0.252 323 E C 1.108 177.712 176.600 0.006 0.000 0.981 323 E CA 0.937 57.348 56.400 0.017 0.000 0.943 323 E CB 0.236 29.950 29.700 0.022 0.000 0.923 323 E HN 0.449 nan 8.360 nan 0.000 0.486 324 G N 4.096 112.894 108.800 -0.003 0.000 2.157 324 G HA2 -0.217 3.722 3.960 -0.035 0.000 0.239 324 G HA3 -0.217 3.722 3.960 -0.035 0.000 0.239 324 G C 0.057 174.950 174.900 -0.011 0.000 0.982 324 G CA 0.134 45.231 45.100 -0.006 0.000 0.650 324 G HN 0.403 nan 8.290 nan 0.000 0.527 325 K N 0.755 121.145 120.400 -0.018 0.000 2.218 325 K HA 0.468 4.767 4.320 -0.035 0.000 0.276 325 K C 0.724 177.300 176.600 -0.039 0.000 1.022 325 K CA -0.405 55.865 56.287 -0.028 0.000 0.946 325 K CB 0.776 33.258 32.500 -0.031 0.000 1.000 325 K HN 0.404 nan 8.250 nan 0.000 0.468 326 R N 1.158 121.634 120.500 -0.040 0.000 2.265 326 R HA 0.311 4.630 4.340 -0.035 0.000 0.319 326 R C -0.095 176.165 176.300 -0.066 0.000 1.006 326 R CA -0.825 55.249 56.100 -0.043 0.000 0.880 326 R CB 0.921 31.212 30.300 -0.015 0.000 1.077 326 R HN 0.393 nan 8.270 nan 0.000 0.454 327 V N 1.545 121.406 119.914 -0.088 0.000 2.384 327 V HA 0.408 4.507 4.120 -0.035 0.000 0.287 327 V C -0.232 175.789 176.094 -0.121 0.000 1.020 327 V CA -1.204 61.032 62.300 -0.106 0.000 0.850 327 V CB 1.384 33.130 31.823 -0.128 0.000 0.987 327 V HN 0.576 nan 8.190 nan 0.000 0.436 328 L N 5.324 126.483 121.223 -0.106 0.000 2.380 328 L HA 0.608 4.927 4.340 -0.035 0.000 0.273 328 L C -0.467 176.354 176.870 -0.082 0.000 1.138 328 L CA 0.180 54.948 54.840 -0.120 0.000 0.832 328 L CB 1.083 43.091 42.059 -0.086 0.000 1.124 328 L HN 0.843 nan 8.230 nan 0.000 0.454 329 L N 5.220 126.389 121.223 -0.090 0.000 2.381 329 L HA 0.463 4.782 4.340 -0.035 0.000 0.274 329 L C -1.670 175.211 176.870 0.019 0.000 0.988 329 L CA -0.506 54.300 54.840 -0.057 0.000 0.824 329 L CB 1.550 43.523 42.059 -0.144 0.000 1.263 329 L HN 0.647 nan 8.230 nan 0.000 0.410 330 Y N 2.690 122.959 120.300 -0.052 0.000 2.425 330 Y HA 0.556 5.084 4.550 -0.036 0.000 0.344 330 Y C -0.156 175.742 175.900 -0.002 0.000 0.969 330 Y CA -0.710 57.377 58.100 -0.020 0.000 1.052 330 Y CB 1.948 40.409 38.460 0.001 0.000 1.215 330 Y HN 0.602 nan 8.280 nan 0.000 0.451 331 T N 1.099 115.541 114.554 -0.187 0.000 2.795 331 T HA 0.608 4.937 4.350 -0.035 0.000 0.282 331 T C 0.335 175.073 174.700 0.063 0.000 0.980 331 T CA -0.275 61.804 62.100 -0.036 0.000 1.012 331 T CB 1.300 70.118 68.868 -0.085 0.000 0.936 331 T HN 0.957 nan 8.240 nan 0.000 0.457 332 G N -0.119 108.779 108.800 0.163 0.000 4.552 332 G HA2 0.525 4.464 3.960 -0.035 0.000 0.281 332 G HA3 0.525 4.464 3.960 -0.035 0.000 0.281 332 G C 0.934 175.903 174.900 0.115 0.000 1.037 332 G CA -0.149 45.070 45.100 0.200 0.000 0.806 332 G HN 1.720 nan 8.290 nan 0.000 0.495 333 G N -0.392 108.455 108.800 0.079 0.000 2.234 333 G HA2 -0.160 3.779 3.960 -0.035 0.000 0.235 333 G HA3 -0.160 3.779 3.960 -0.035 0.000 0.235 333 G C 0.734 175.670 174.900 0.059 0.000 0.997 333 G CA 0.454 45.590 45.100 0.060 0.000 0.623 333 G HN 1.654 nan 8.290 nan 0.000 0.514 334 V N -0.296 119.659 119.914 0.069 0.000 2.599 334 V HA 0.489 4.588 4.120 -0.035 0.000 0.300 334 V C 0.788 176.919 176.094 0.062 0.000 1.034 334 V CA 0.038 62.375 62.300 0.063 0.000 1.115 334 V CB 0.629 32.492 31.823 0.066 0.000 0.934 334 V HN 0.395 nan 8.190 nan 0.000 0.485 335 K N 3.999 124.442 120.400 0.072 0.000 2.034 335 K HA 0.127 4.426 4.320 -0.035 0.000 0.225 335 K C 1.154 177.787 176.600 0.053 0.000 1.190 335 K CA 0.815 57.157 56.287 0.093 0.000 1.152 335 K CB -0.452 32.133 32.500 0.143 0.000 1.300 335 K HN 0.962 nan 8.250 nan 0.000 0.268 336 S N -0.683 115.049 115.700 0.053 0.000 2.517 336 S HA -0.042 4.407 4.470 -0.035 0.000 0.214 336 S C 1.367 175.963 174.600 -0.006 0.000 0.991 336 S CA -0.638 57.554 58.200 -0.013 0.000 0.906 336 S CB -0.202 62.986 63.200 -0.019 0.000 0.789 336 S HN 0.741 nan 8.310 nan 0.000 0.513 337 W N 3.478 124.755 121.300 -0.038 0.000 2.595 337 W HA -0.065 4.576 4.660 -0.031 0.000 0.257 337 W C 2.286 178.792 176.519 -0.021 0.000 1.267 337 W CA 1.196 58.523 57.345 -0.030 0.000 1.300 337 W CB 0.005 29.456 29.460 -0.014 0.000 1.120 337 W HN 0.467 nan 8.180 nan 0.000 0.618 338 S N -0.214 115.630 115.700 0.241 0.000 2.343 338 S HA -0.258 4.191 4.470 -0.035 0.000 0.219 338 S C 1.855 176.473 174.600 0.029 0.000 1.033 338 S CA 1.822 60.153 58.200 0.218 0.000 1.014 338 S CB -1.488 61.867 63.200 0.259 0.000 0.915 338 S HN 0.157 nan 8.310 nan 0.000 0.435 339 V N 1.685 121.479 119.914 -0.200 0.000 2.380 339 V HA -0.168 3.931 4.120 -0.035 0.000 0.251 339 V C 2.413 178.366 176.094 -0.235 0.000 1.063 339 V CA 1.610 63.755 62.300 -0.260 0.000 1.055 339 V CB -1.655 29.963 31.823 -0.341 0.000 0.657 339 V HN 0.389 nan 8.190 nan 0.000 0.455 340 V N 1.425 121.136 119.914 -0.339 0.000 2.282 340 V HA -0.298 3.801 4.120 -0.035 0.000 0.249 340 V C 2.810 178.672 176.094 -0.387 0.000 1.057 340 V CA 2.560 64.553 62.300 -0.513 0.000 1.032 340 V CB -1.128 30.055 31.823 -1.066 0.000 0.645 340 V HN 0.689 nan 8.190 nan 0.000 0.447 341 S N 0.578 116.141 115.700 -0.228 0.000 2.380 341 S HA -0.290 4.159 4.470 -0.035 0.000 0.229 341 S C 2.094 176.689 174.600 -0.009 0.000 1.043 341 S CA 1.618 59.830 58.200 0.020 0.000 1.038 341 S CB -0.735 62.593 63.200 0.212 0.000 0.872 341 S HN 0.704 nan 8.310 nan 0.000 0.456 342 A N 2.958 125.764 122.820 -0.024 0.000 1.823 342 A HA -0.033 4.266 4.320 -0.035 0.000 0.214 342 A C 2.300 179.843 177.584 -0.067 0.000 1.227 342 A CA 1.701 53.723 52.037 -0.024 0.000 0.616 342 A CB -1.224 17.756 19.000 -0.033 0.000 0.874 342 A HN 0.584 nan 8.150 nan 0.000 0.455 343 L N -1.486 119.664 121.223 -0.122 0.000 2.263 343 L HA -0.236 4.083 4.340 -0.035 0.000 0.216 343 L C 2.462 179.270 176.870 -0.103 0.000 1.111 343 L CA 2.190 56.957 54.840 -0.122 0.000 0.773 343 L CB -0.952 41.011 42.059 -0.160 0.000 0.906 343 L HN 0.674 nan 8.230 nan 0.000 0.439 344 Q N 2.366 122.095 119.800 -0.119 0.000 2.002 344 Q HA -0.305 4.014 4.340 -0.035 0.000 0.204 344 Q C 1.759 177.734 176.000 -0.041 0.000 0.988 344 Q CA 2.840 58.586 55.803 -0.095 0.000 0.843 344 Q CB -0.367 28.306 28.738 -0.108 0.000 0.908 344 Q HN 0.854 nan 8.270 nan 0.000 0.420 345 D N 0.685 121.073 120.400 -0.019 0.000 2.144 345 D HA -0.200 4.419 4.640 -0.035 0.000 0.199 345 D C 2.254 178.556 176.300 0.004 0.000 0.984 345 D CA 1.106 55.110 54.000 0.006 0.000 0.834 345 D CB -0.754 40.062 40.800 0.026 0.000 0.955 345 D HN 0.386 nan 8.370 nan 0.000 0.465 346 L N -0.669 120.549 121.223 -0.008 0.000 2.083 346 L HA 0.035 4.354 4.340 -0.035 0.000 0.209 346 L C 1.517 178.387 176.870 0.000 0.000 1.083 346 L CA 1.846 56.685 54.840 -0.001 0.000 0.752 346 L CB -0.179 41.870 42.059 -0.016 0.000 0.899 346 L HN 0.474 nan 8.230 nan 0.000 0.433 347 G N -1.422 107.369 108.800 -0.015 0.000 2.174 347 G HA2 -0.134 3.805 3.960 -0.035 0.000 0.140 347 G HA3 -0.134 3.805 3.960 -0.035 0.000 0.140 347 G C 0.012 174.898 174.900 -0.022 0.000 1.031 347 G CA -0.197 44.896 45.100 -0.012 0.000 0.728 347 G HN 0.163 nan 8.290 nan 0.000 0.496 348 M N 1.056 120.631 119.600 -0.041 0.000 2.188 348 M HA 0.384 4.843 4.480 -0.035 0.000 0.357 348 M C 0.470 176.734 176.300 -0.061 0.000 1.204 348 M CA -0.399 54.871 55.300 -0.051 0.000 1.095 348 M CB 1.438 33.997 32.600 -0.070 0.000 1.604 348 M HN 0.128 nan 8.290 nan 0.000 0.464 349 K N 2.969 123.340 120.400 -0.049 0.000 2.383 349 K HA 0.353 4.652 4.320 -0.035 0.000 0.286 349 K C -1.314 175.240 176.600 -0.077 0.000 1.051 349 K CA -0.274 55.983 56.287 -0.050 0.000 0.974 349 K CB 0.539 33.024 32.500 -0.024 0.000 0.968 349 K HN 0.576 nan 8.250 nan 0.000 0.475 350 V N 4.771 124.624 119.914 -0.101 0.000 2.483 350 V HA 0.373 4.472 4.120 -0.035 0.000 0.295 350 V C -0.586 175.421 176.094 -0.145 0.000 1.035 350 V CA -0.982 61.231 62.300 -0.146 0.000 0.896 350 V CB 1.627 33.326 31.823 -0.205 0.000 0.986 350 V HN 0.519 nan 8.190 nan 0.000 0.447 351 V N 3.352 123.157 119.914 -0.182 0.000 2.380 351 V HA 0.801 4.900 4.120 -0.035 0.000 0.286 351 V C 0.301 176.258 176.094 -0.228 0.000 1.015 351 V CA -0.449 61.713 62.300 -0.230 0.000 0.834 351 V CB 1.189 32.774 31.823 -0.397 0.000 1.009 351 V HN 1.036 nan 8.190 nan 0.000 0.428 352 A N 3.806 126.520 122.820 -0.176 0.000 2.281 352 A HA 1.030 5.329 4.320 -0.035 0.000 0.329 352 A C 0.053 177.562 177.584 -0.125 0.000 1.122 352 A CA -0.515 51.434 52.037 -0.146 0.000 0.850 352 A CB 1.409 20.329 19.000 -0.133 0.000 1.207 352 A HN 0.835 nan 8.150 nan 0.000 0.495 353 T N -0.469 114.003 114.554 -0.136 0.000 3.159 353 T HA 0.608 4.937 4.350 -0.035 0.000 0.343 353 T C -0.148 174.374 174.700 -0.296 0.000 1.364 353 T CA -0.054 61.954 62.100 -0.154 0.000 1.102 353 T CB 1.426 70.230 68.868 -0.107 0.000 1.263 353 T HN 1.329 nan 8.240 nan 0.000 0.477 354 G N -0.430 108.234 108.800 -0.228 0.000 2.644 354 G HA2 0.611 4.550 3.960 -0.035 0.000 0.307 354 G HA3 0.611 4.550 3.960 -0.035 0.000 0.307 354 G C -0.480 174.299 174.900 -0.201 0.000 1.250 354 G CA -0.676 44.261 45.100 -0.271 0.000 0.996 354 G HN 0.750 nan 8.290 nan 0.000 0.489 355 T N -0.399 114.063 114.554 -0.153 0.000 3.516 355 T HA 0.311 4.640 4.350 -0.035 0.000 0.245 355 T C 1.016 175.717 174.700 0.001 0.000 1.077 355 T CA -0.014 62.057 62.100 -0.049 0.000 1.222 355 T CB -1.177 67.704 68.868 0.021 0.000 1.045 355 T HN 0.782 nan 8.240 nan 0.000 0.585 356 K N 0.034 120.431 120.400 -0.005 0.000 4.104 356 K HA -0.189 4.110 4.320 -0.035 0.000 0.367 356 K C 0.458 177.067 176.600 0.015 0.000 0.615 356 K CA 1.594 57.887 56.287 0.010 0.000 1.598 356 K CB -0.999 31.513 32.500 0.021 0.000 1.261 356 K HN 0.301 nan 8.250 nan 0.000 0.503 357 K N 1.489 121.901 120.400 0.020 0.000 2.500 357 K HA 0.241 4.540 4.320 -0.035 0.000 0.206 357 K C 0.042 176.654 176.600 0.021 0.000 1.034 357 K CA 0.121 56.425 56.287 0.028 0.000 1.179 357 K CB 0.887 33.413 32.500 0.044 0.000 0.884 357 K HN 0.133 nan 8.250 nan 0.000 0.493 358 S N 1.360 117.062 115.700 0.003 0.000 2.632 358 S HA 0.232 4.681 4.470 -0.035 0.000 0.271 358 S C 0.461 175.065 174.600 0.006 0.000 1.260 358 S CA -0.641 57.555 58.200 -0.006 0.000 1.010 358 S CB 0.931 64.110 63.200 -0.034 0.000 0.965 358 S HN 0.406 nan 8.310 nan 0.000 0.534 359 T N 0.871 115.431 114.554 0.011 0.000 2.724 359 T HA 0.081 4.410 4.350 -0.035 0.000 0.324 359 T C 0.964 175.669 174.700 0.008 0.000 1.071 359 T CA -0.466 61.642 62.100 0.014 0.000 1.061 359 T CB 0.269 69.149 68.868 0.019 0.000 0.990 359 T HN 0.539 nan 8.240 nan 0.000 0.543 360 E N 0.691 120.896 120.200 0.009 0.000 2.204 360 E HA -0.103 4.226 4.350 -0.035 0.000 0.194 360 E C 2.019 178.618 176.600 -0.002 0.000 0.989 360 E CA 0.895 57.297 56.400 0.003 0.000 0.824 360 E CB -0.178 29.525 29.700 0.004 0.000 0.756 360 E HN 0.779 nan 8.360 nan 0.000 0.477 361 E N 1.099 121.299 120.200 -0.001 0.000 2.021 361 E HA -0.215 4.114 4.350 -0.035 0.000 0.200 361 E C 1.748 178.345 176.600 -0.004 0.000 1.015 361 E CA 1.665 58.060 56.400 -0.010 0.000 0.824 361 E CB -0.073 29.630 29.700 0.004 0.000 0.762 361 E HN 0.165 nan 8.360 nan 0.000 0.454 362 D N 0.657 121.067 120.400 0.018 0.000 2.137 362 D HA -0.195 4.424 4.640 -0.035 0.000 0.189 362 D C 1.813 178.132 176.300 0.032 0.000 0.998 362 D CA 1.476 55.499 54.000 0.039 0.000 0.839 362 D CB -0.300 40.505 40.800 0.009 0.000 0.962 362 D HN 0.125 nan 8.370 nan 0.000 0.446 363 K N 0.503 120.908 120.400 0.008 0.000 2.113 363 K HA -0.083 4.216 4.320 -0.035 0.000 0.208 363 K C 2.111 178.717 176.600 0.010 0.000 1.047 363 K CA 1.318 57.608 56.287 0.006 0.000 0.928 363 K CB -0.172 32.328 32.500 -0.001 0.000 0.716 363 K HN 0.099 nan 8.250 nan 0.000 0.446 364 A N 1.186 124.004 122.820 -0.004 0.000 1.968 364 A HA -0.093 4.206 4.320 -0.035 0.000 0.217 364 A C 2.089 179.656 177.584 -0.029 0.000 1.169 364 A CA 1.120 53.146 52.037 -0.019 0.000 0.638 364 A CB -0.208 18.770 19.000 -0.036 0.000 0.812 364 A HN 0.136 nan 8.150 nan 0.000 0.446 365 R N -0.280 120.202 120.500 -0.030 0.000 2.080 365 R HA 0.161 4.480 4.340 -0.035 0.000 0.222 365 R C 1.904 178.319 176.300 0.192 0.000 1.107 365 R CA 1.080 57.159 56.100 -0.035 0.000 0.980 365 R CB -0.309 29.872 30.300 -0.198 0.000 0.879 365 R HN 0.562 nan 8.270 nan 0.000 0.439 366 I N 0.494 121.163 120.570 0.164 0.000 2.248 366 I HA -0.307 3.842 4.170 -0.035 0.000 0.248 366 I C 2.135 178.308 176.117 0.093 0.000 1.107 366 I CA 1.036 62.412 61.300 0.128 0.000 1.373 366 I CB -0.366 37.663 38.000 0.048 0.000 1.055 366 I HN 0.096 nan 8.210 nan 0.000 0.418 367 R N 1.344 121.883 120.500 0.064 0.000 2.075 367 R HA -0.208 4.111 4.340 -0.035 0.000 0.230 367 R C 2.175 178.509 176.300 0.056 0.000 1.140 367 R CA 1.932 58.059 56.100 0.044 0.000 0.928 367 R CB -0.885 29.427 30.300 0.022 0.000 0.834 367 R HN 0.426 nan 8.270 nan 0.000 0.429 368 E N 0.488 120.723 120.200 0.058 0.000 2.049 368 E HA -0.213 4.116 4.350 -0.035 0.000 0.198 368 E C 1.995 178.664 176.600 0.115 0.000 1.007 368 E CA 1.886 58.325 56.400 0.065 0.000 0.809 368 E CB -0.682 29.036 29.700 0.031 0.000 0.749 368 E HN 0.284 nan 8.360 nan 0.000 0.450 369 L N -0.325 121.014 121.223 0.193 0.000 1.978 369 L HA -0.102 4.217 4.340 -0.035 0.000 0.218 369 L C 1.180 178.104 176.870 0.089 0.000 1.075 369 L CA 2.291 57.240 54.840 0.182 0.000 0.767 369 L CB -0.093 42.081 42.059 0.191 0.000 0.890 369 L HN 0.494 nan 8.230 nan 0.000 0.434 370 M N -0.803 118.838 119.600 0.069 0.000 2.294 370 M HA 0.446 4.905 4.480 -0.035 0.000 0.280 370 M C -0.543 175.784 176.300 0.045 0.000 1.085 370 M CA 0.108 55.436 55.300 0.047 0.000 0.969 370 M CB 1.329 33.947 32.600 0.030 0.000 1.770 370 M HN 0.314 nan 8.290 nan 0.000 0.485 371 G N 3.510 112.336 108.800 0.044 0.000 3.276 371 G HA2 -0.183 3.756 3.960 -0.035 0.000 0.679 371 G HA3 -0.183 3.756 3.960 -0.035 0.000 0.679 371 G C -0.739 174.182 174.900 0.035 0.000 0.911 371 G CA 0.061 45.186 45.100 0.042 0.000 0.797 371 G HN 0.982 nan 8.290 nan 0.000 0.503 372 D N 2.261 122.678 120.400 0.029 0.000 2.845 372 D HA 0.234 4.853 4.640 -0.035 0.000 0.235 372 D C 1.146 177.460 176.300 0.023 0.000 1.158 372 D CA 0.556 54.570 54.000 0.023 0.000 0.990 372 D CB 0.048 40.859 40.800 0.019 0.000 1.094 372 D HN 0.652 nan 8.370 nan 0.000 0.486 373 D N -1.288 119.128 120.400 0.026 0.000 2.519 373 D HA -0.078 4.541 4.640 -0.035 0.000 0.114 373 D C 0.097 176.412 176.300 0.026 0.000 1.463 373 D CA -0.258 53.758 54.000 0.026 0.000 1.454 373 D CB 0.335 41.153 40.800 0.029 0.000 2.156 373 D HN 0.013 nan 8.370 nan 0.000 0.210 374 V N 2.111 122.045 119.914 0.034 0.000 2.488 374 V HA 0.440 4.539 4.120 -0.035 0.000 0.277 374 V C 0.244 176.348 176.094 0.017 0.000 1.046 374 V CA 0.469 62.788 62.300 0.032 0.000 0.986 374 V CB 0.790 32.645 31.823 0.053 0.000 0.989 374 V HN 0.606 nan 8.190 nan 0.000 0.475 375 K N 5.741 126.145 120.400 0.007 0.000 2.598 375 K HA 0.143 4.442 4.320 -0.035 0.000 0.185 375 K C -0.529 176.065 176.600 -0.010 0.000 1.458 375 K CA -0.254 56.025 56.287 -0.014 0.000 1.079 375 K CB -0.336 32.155 32.500 -0.014 0.000 1.253 375 K HN 0.568 nan 8.250 nan 0.000 0.592 376 M N 3.130 122.735 119.600 0.009 0.000 3.117 376 M HA 0.263 4.722 4.480 -0.035 0.000 0.292 376 M C 0.267 176.585 176.300 0.030 0.000 1.357 376 M CA -0.798 54.512 55.300 0.017 0.000 1.463 376 M CB 0.362 32.974 32.600 0.021 0.000 1.105 376 M HN 0.235 nan 8.290 nan 0.000 0.553 377 L N -0.795 120.448 121.223 0.032 0.000 2.612 377 L HA 0.481 4.800 4.340 -0.035 0.000 0.230 377 L C -0.318 176.596 176.870 0.073 0.000 1.140 377 L CA -0.337 54.541 54.840 0.063 0.000 0.896 377 L CB -1.070 41.040 42.059 0.085 0.000 1.065 377 L HN 0.431 nan 8.230 nan 0.000 0.447 378 D N 0.745 121.178 120.400 0.056 0.000 5.703 378 D HA -0.232 4.387 4.640 -0.035 0.000 0.317 378 D C 0.558 176.901 176.300 0.072 0.000 2.508 378 D CA 1.546 55.579 54.000 0.055 0.000 1.333 378 D CB -0.138 40.692 40.800 0.049 0.000 1.145 378 D HN 0.619 nan 8.370 nan 0.000 1.293 379 E N -0.225 120.013 120.200 0.063 0.000 2.476 379 E HA 0.238 4.567 4.350 -0.035 0.000 0.191 379 E C 1.095 177.735 176.600 0.068 0.000 1.064 379 E CA 0.373 56.815 56.400 0.070 0.000 0.866 379 E CB -0.071 29.661 29.700 0.053 0.000 0.952 379 E HN 0.450 nan 8.360 nan 0.000 0.492 380 G N 1.871 110.710 108.800 0.065 0.000 2.313 380 G HA2 -0.062 3.877 3.960 -0.035 0.000 0.250 380 G HA3 -0.062 3.877 3.960 -0.035 0.000 0.250 380 G C 0.193 175.119 174.900 0.042 0.000 1.281 380 G CA -0.323 44.806 45.100 0.049 0.000 0.917 380 G HN 0.126 nan 8.290 nan 0.000 0.501 381 N N 1.937 120.644 118.700 0.011 0.000 2.097 381 N HA -0.067 4.652 4.740 -0.035 0.000 0.235 381 N C 2.363 177.844 175.510 -0.049 0.000 1.252 381 N CA 0.334 53.366 53.050 -0.029 0.000 0.944 381 N CB 0.013 38.483 38.487 -0.029 0.000 1.005 381 N HN 0.499 nan 8.380 nan 0.000 0.399 382 A N 1.315 124.099 122.820 -0.059 0.000 2.076 382 A HA -0.198 4.101 4.320 -0.035 0.000 0.220 382 A C 2.159 179.729 177.584 -0.024 0.000 1.160 382 A CA 1.236 53.238 52.037 -0.058 0.000 0.653 382 A CB -0.683 18.286 19.000 -0.052 0.000 0.801 382 A HN 0.541 nan 8.150 nan 0.000 0.455 383 R N 0.032 120.527 120.500 -0.009 0.000 2.113 383 R HA -0.149 4.170 4.340 -0.035 0.000 0.231 383 R C 1.796 178.107 176.300 0.018 0.000 1.129 383 R CA 2.115 58.218 56.100 0.006 0.000 0.915 383 R CB -1.672 28.635 30.300 0.011 0.000 0.837 383 R HN 0.278 nan 8.270 nan 0.000 0.430 384 V N 1.906 121.839 119.914 0.032 0.000 2.255 384 V HA -0.234 3.865 4.120 -0.035 0.000 0.247 384 V C 2.691 178.819 176.094 0.058 0.000 1.051 384 V CA 1.785 64.118 62.300 0.055 0.000 1.018 384 V CB -0.841 31.029 31.823 0.078 0.000 0.641 384 V HN 0.196 nan 8.190 nan 0.000 0.445 385 L N -0.422 120.822 121.223 0.036 0.000 1.961 385 L HA -0.127 4.192 4.340 -0.035 0.000 0.210 385 L C 2.273 179.148 176.870 0.008 0.000 1.072 385 L CA 1.905 56.755 54.840 0.018 0.000 0.749 385 L CB -1.083 40.921 42.059 -0.093 0.000 0.889 385 L HN 0.280 nan 8.230 nan 0.000 0.432 386 L N 0.521 121.734 121.223 -0.016 0.000 1.978 386 L HA -0.281 4.038 4.340 -0.035 0.000 0.218 386 L C 2.738 179.616 176.870 0.013 0.000 1.075 386 L CA 2.761 57.592 54.840 -0.015 0.000 0.767 386 L CB -1.016 41.031 42.059 -0.021 0.000 0.890 386 L HN 0.588 nan 8.230 nan 0.000 0.434 387 K N -2.388 118.026 120.400 0.023 0.000 2.209 387 K HA -0.145 4.154 4.320 -0.035 0.000 0.204 387 K C 1.618 178.261 176.600 0.071 0.000 1.048 387 K CA 1.871 58.179 56.287 0.034 0.000 0.940 387 K CB -0.805 31.711 32.500 0.027 0.000 0.729 387 K HN 0.348 nan 8.250 nan 0.000 0.451 388 T N 0.998 115.611 114.554 0.099 0.000 2.951 388 T HA -0.021 4.308 4.350 -0.035 0.000 0.268 388 T C 1.923 176.761 174.700 0.231 0.000 1.073 388 T CA 0.933 63.148 62.100 0.192 0.000 1.134 388 T CB -0.022 68.948 68.868 0.169 0.000 0.884 388 T HN 0.049 nan 8.240 nan 0.000 0.479 389 V N 1.856 121.837 119.914 0.111 0.000 2.379 389 V HA -0.131 3.968 4.120 -0.035 0.000 0.245 389 V C 2.174 178.328 176.094 0.100 0.000 1.044 389 V CA 1.689 64.036 62.300 0.078 0.000 1.036 389 V CB -0.513 31.315 31.823 0.008 0.000 0.664 389 V HN 0.389 nan 8.190 nan 0.000 0.453 390 D N -0.191 120.249 120.400 0.067 0.000 2.117 390 D HA -0.154 4.465 4.640 -0.035 0.000 0.198 390 D C 2.174 178.499 176.300 0.041 0.000 0.982 390 D CA 1.144 55.166 54.000 0.037 0.000 0.828 390 D CB -0.206 40.603 40.800 0.014 0.000 0.967 390 D HN 0.463 nan 8.370 nan 0.000 0.464 391 E N -0.524 119.706 120.200 0.051 0.000 2.086 391 E HA -0.225 4.104 4.350 -0.035 0.000 0.205 391 E C 1.341 177.843 176.600 -0.162 0.000 1.027 391 E CA 1.224 57.575 56.400 -0.081 0.000 0.830 391 E CB -0.152 29.458 29.700 -0.149 0.000 0.751 391 E HN 0.499 nan 8.360 nan 0.000 0.456 392 Y N -0.238 120.053 120.300 -0.015 0.000 2.466 392 Y HA 0.110 4.638 4.550 -0.036 0.000 0.272 392 Y C 0.277 176.163 175.900 -0.024 0.000 1.169 392 Y CA -0.149 57.940 58.100 -0.017 0.000 1.285 392 Y CB 0.440 38.889 38.460 -0.017 0.000 1.078 392 Y HN -0.080 nan 8.280 nan 0.000 0.523 393 Q N -0.137 119.722 119.800 0.098 0.000 2.452 393 Q HA -0.201 4.118 4.340 -0.035 0.000 0.318 393 Q C 0.140 176.160 176.000 0.033 0.000 1.386 393 Q CA 0.415 56.242 55.803 0.040 0.000 0.872 393 Q CB -1.393 27.354 28.738 0.015 0.000 1.151 393 Q HN 0.510 nan 8.270 nan 0.000 0.417 394 A N 0.138 122.981 122.820 0.038 0.000 2.407 394 A HA 0.217 4.516 4.320 -0.035 0.000 0.248 394 A C 0.624 178.173 177.584 -0.057 0.000 1.082 394 A CA 0.390 52.421 52.037 -0.010 0.000 0.785 394 A CB 0.396 19.383 19.000 -0.022 0.000 1.020 394 A HN 0.356 nan 8.150 nan 0.000 0.489 395 D N -0.099 120.255 120.400 -0.076 0.000 2.262 395 D HA 0.204 4.823 4.640 -0.035 0.000 0.212 395 D C 0.190 176.393 176.300 -0.162 0.000 0.964 395 D CA 0.982 54.914 54.000 -0.114 0.000 0.875 395 D CB 0.102 40.850 40.800 -0.086 0.000 0.996 395 D HN 0.592 nan 8.370 nan 0.000 0.497 396 I N 0.448 120.942 120.570 -0.127 0.000 2.865 396 I HA 0.289 4.438 4.170 -0.035 0.000 0.302 396 I C -1.314 174.761 176.117 -0.070 0.000 1.140 396 I CA -1.263 59.965 61.300 -0.120 0.000 1.021 396 I CB 2.720 40.653 38.000 -0.113 0.000 1.233 396 I HN -0.151 nan 8.210 nan 0.000 0.427 397 L N 5.326 126.550 121.223 0.001 0.000 2.329 397 L HA 0.654 4.973 4.340 -0.035 0.000 0.279 397 L C -1.361 175.595 176.870 0.145 0.000 1.014 397 L CA -0.425 54.453 54.840 0.064 0.000 0.814 397 L CB 1.703 43.802 42.059 0.067 0.000 1.257 397 L HN 0.629 nan 8.230 nan 0.000 0.424 398 I N 5.163 125.769 120.570 0.059 0.000 2.447 398 I HA 0.508 4.657 4.170 -0.035 0.000 0.287 398 I C 0.266 176.437 176.117 0.090 0.000 1.023 398 I CA 0.023 61.308 61.300 -0.025 0.000 1.083 398 I CB 1.838 39.749 38.000 -0.148 0.000 1.245 398 I HN 0.845 nan 8.210 nan 0.000 0.434 399 A N 4.535 127.462 122.820 0.178 0.000 2.458 399 A HA 0.655 4.954 4.320 -0.035 0.000 0.152 399 A C 0.481 178.197 177.584 0.221 0.000 1.790 399 A CA 0.347 52.523 52.037 0.232 0.000 1.327 399 A CB 0.246 19.387 19.000 0.234 0.000 1.572 399 A HN 1.146 nan 8.150 nan 0.000 0.416 400 G N -1.508 107.451 108.800 0.266 0.000 2.617 400 G HA2 0.404 4.343 3.960 -0.035 0.000 0.686 400 G HA3 0.404 4.343 3.960 -0.035 0.000 0.686 400 G C 0.955 176.040 174.900 0.307 0.000 1.214 400 G CA 0.241 45.479 45.100 0.229 0.000 0.796 400 G HN 1.490 nan 8.290 nan 0.000 0.654 401 G N 0.111 109.058 108.800 0.246 0.000 2.562 401 G HA2 -0.265 3.674 3.960 -0.035 0.000 0.223 401 G HA3 -0.265 3.674 3.960 -0.035 0.000 0.223 401 G C 1.654 176.641 174.900 0.144 0.000 1.102 401 G CA 1.841 47.078 45.100 0.228 0.000 0.742 401 G HN 0.875 nan 8.290 nan 0.000 0.587 402 R N 0.361 120.920 120.500 0.099 0.000 2.080 402 R HA -0.084 4.235 4.340 -0.035 0.000 0.236 402 R C 1.579 177.864 176.300 -0.024 0.000 1.137 402 R CA 1.626 57.753 56.100 0.045 0.000 0.943 402 R CB -0.158 30.162 30.300 0.032 0.000 0.846 402 R HN 0.370 nan 8.270 nan 0.000 0.431 403 N N -0.093 118.553 118.700 -0.091 0.000 2.362 403 N HA -0.021 4.698 4.740 -0.035 0.000 0.204 403 N C 1.007 176.189 175.510 -0.546 0.000 1.166 403 N CA 0.231 53.132 53.050 -0.249 0.000 0.831 403 N CB 0.121 38.442 38.487 -0.276 0.000 1.008 403 N HN 0.303 nan 8.380 nan 0.000 0.472 404 M N -0.612 118.636 119.600 -0.587 0.000 2.098 404 M HA -0.097 4.362 4.480 -0.035 0.000 0.262 404 M C 1.026 176.843 176.300 -0.805 0.000 1.072 404 M CA 1.604 56.172 55.300 -1.221 0.000 1.133 404 M CB -0.061 32.246 32.600 -0.488 0.000 1.344 404 M HN 0.039 nan 8.290 nan 0.000 0.414 405 Y N 0.426 120.548 120.300 -0.297 0.000 2.373 405 Y HA -0.128 4.403 4.550 -0.033 0.000 0.293 405 Y C 2.890 178.692 175.900 -0.164 0.000 1.129 405 Y CA 1.810 59.808 58.100 -0.170 0.000 1.226 405 Y CB -0.887 37.518 38.460 -0.092 0.000 1.000 405 Y HN 0.494 nan 8.280 nan 0.000 0.549 406 T N -2.330 112.165 114.554 -0.099 0.000 2.867 406 T HA -0.145 4.184 4.350 -0.035 0.000 0.268 406 T C 2.105 176.717 174.700 -0.146 0.000 1.057 406 T CA 1.056 63.093 62.100 -0.106 0.000 1.136 406 T CB -0.439 68.352 68.868 -0.129 0.000 0.874 406 T HN 0.257 nan 8.240 nan 0.000 0.466 407 A N 1.243 123.899 122.820 -0.274 0.000 1.872 407 A HA 0.239 4.538 4.320 -0.035 0.000 0.214 407 A C 2.315 179.829 177.584 -0.117 0.000 1.187 407 A CA 1.225 53.115 52.037 -0.245 0.000 0.614 407 A CB -0.956 17.793 19.000 -0.419 0.000 0.826 407 A HN 0.445 nan 8.150 nan 0.000 0.442 408 L N -0.005 121.147 121.223 -0.119 0.000 1.994 408 L HA -0.146 4.173 4.340 -0.035 0.000 0.208 408 L C 2.389 179.329 176.870 0.116 0.000 1.071 408 L CA 1.889 56.772 54.840 0.072 0.000 0.745 408 L CB -0.327 41.707 42.059 -0.041 0.000 0.892 408 L HN 0.220 nan 8.230 nan 0.000 0.431 409 K N -0.682 119.758 120.400 0.067 0.000 2.155 409 K HA 0.026 4.325 4.320 -0.035 0.000 0.203 409 K C 1.612 178.245 176.600 0.055 0.000 1.052 409 K CA 1.075 57.409 56.287 0.078 0.000 0.948 409 K CB -0.650 31.896 32.500 0.077 0.000 0.728 409 K HN 0.412 nan 8.250 nan 0.000 0.448 410 G N 1.563 110.376 108.800 0.021 0.000 3.295 410 G HA2 -0.091 3.848 3.960 -0.035 0.000 0.231 410 G HA3 -0.091 3.848 3.960 -0.035 0.000 0.231 410 G C -0.069 174.841 174.900 0.017 0.000 1.277 410 G CA -0.360 44.743 45.100 0.006 0.000 1.013 410 G HN 0.180 nan 8.290 nan 0.000 0.509 411 R N -1.895 118.656 120.500 0.085 0.000 3.387 411 R HA -0.170 4.149 4.340 -0.035 0.000 0.254 411 R C -0.353 175.928 176.300 -0.031 0.000 1.006 411 R CA 0.612 56.807 56.100 0.159 0.000 0.677 411 R CB -2.370 28.015 30.300 0.141 0.000 1.063 411 R HN 0.256 nan 8.270 nan 0.000 0.453 412 V N 0.045 119.857 119.914 -0.170 0.000 2.555 412 V HA 0.437 4.536 4.120 -0.035 0.000 0.302 412 V C -1.923 173.748 176.094 -0.705 0.000 1.038 412 V CA -2.350 59.688 62.300 -0.435 0.000 0.887 412 V CB 2.357 34.048 31.823 -0.220 0.000 0.991 412 V HN -0.061 nan 8.190 nan 0.000 0.434 413 P HA 0.142 nan 4.420 nan 0.000 0.267 413 P C -1.079 176.196 177.300 -0.042 0.000 1.201 413 P CA 0.424 63.115 63.100 -0.681 0.000 0.775 413 P CB 0.319 31.663 31.700 -0.592 0.000 0.854 414 F N 2.485 122.420 119.950 -0.026 0.000 2.613 414 F HA 0.683 5.189 4.527 -0.034 0.000 0.310 414 F C -1.658 174.122 175.800 -0.034 0.000 1.085 414 F CA -1.125 56.851 58.000 -0.040 0.000 0.945 414 F CB 1.528 40.516 39.000 -0.020 0.000 1.298 414 F HN 0.087 nan 8.300 nan 0.000 0.455 415 L N 4.753 125.398 121.223 -0.964 0.000 2.555 415 L HA 0.295 4.614 4.340 -0.035 0.000 0.264 415 L C -1.303 174.959 176.870 -1.013 0.000 0.972 415 L CA -0.633 53.726 54.840 -0.802 0.000 0.876 415 L CB 1.032 42.807 42.059 -0.474 0.000 1.216 415 L HN 0.585 nan 8.230 nan 0.000 0.415 416 D N 4.302 124.211 120.400 -0.819 0.000 2.533 416 D HA -0.001 4.618 4.640 -0.035 0.000 0.236 416 D C 0.247 176.471 176.300 -0.127 0.000 1.137 416 D CA 0.213 53.987 54.000 -0.377 0.000 0.867 416 D CB 1.045 41.868 40.800 0.038 0.000 1.170 416 D HN 0.303 nan 8.370 nan 0.000 0.474 417 I N 4.825 125.361 120.570 -0.058 0.000 2.204 417 I HA 0.101 4.250 4.170 -0.035 0.000 0.285 417 I C 0.027 176.193 176.117 0.082 0.000 1.112 417 I CA -0.059 61.242 61.300 0.001 0.000 1.502 417 I CB -1.261 36.717 38.000 -0.037 0.000 1.499 417 I HN 0.149 nan 8.210 nan 0.000 0.661 418 N N 2.459 121.259 118.700 0.167 0.000 2.461 418 N HA 0.123 4.842 4.740 -0.035 0.000 0.284 418 N C 0.717 176.346 175.510 0.199 0.000 1.049 418 N CA -0.341 52.804 53.050 0.158 0.000 0.889 418 N CB 2.180 40.732 38.487 0.109 0.000 1.365 418 N HN 0.176 nan 8.380 nan 0.000 0.499 419 Q N 1.441 121.352 119.800 0.186 0.000 2.364 419 Q HA -0.122 4.197 4.340 -0.035 0.000 0.207 419 Q C 1.667 177.691 176.000 0.040 0.000 0.970 419 Q CA 1.323 57.225 55.803 0.165 0.000 0.888 419 Q CB 0.105 29.028 28.738 0.309 0.000 0.951 419 Q HN 0.734 nan 8.270 nan 0.000 0.469 420 E N -0.574 119.640 120.200 0.023 0.000 2.160 420 E HA -0.215 4.114 4.350 -0.035 0.000 0.195 420 E C 0.892 177.421 176.600 -0.120 0.000 0.991 420 E CA 0.452 56.829 56.400 -0.038 0.000 0.810 420 E CB -0.005 29.675 29.700 -0.032 0.000 0.742 420 E HN 0.115 nan 8.360 nan 0.000 0.466 421 R N 0.591 120.987 120.500 -0.173 0.000 2.915 421 R HA -0.003 4.316 4.340 -0.035 0.000 0.148 421 R C 1.446 177.412 176.300 -0.556 0.000 0.743 421 R CA 0.928 56.792 56.100 -0.393 0.000 1.502 421 R CB -0.213 29.794 30.300 -0.488 0.000 0.627 421 R HN 0.183 nan 8.270 nan 0.000 0.563 422 E N -0.640 118.973 120.200 -0.978 0.000 2.526 422 E HA 0.123 4.452 4.350 -0.035 0.000 0.208 422 E C -0.942 175.312 176.600 -0.577 0.000 0.997 422 E CA -0.134 55.873 56.400 -0.655 0.000 0.961 422 E CB 0.259 29.680 29.700 -0.465 0.000 1.030 422 E HN 0.314 nan 8.360 nan 0.000 0.483 423 F N -2.211 117.572 119.950 -0.278 0.000 2.507 423 F HA 0.771 5.280 4.527 -0.031 0.000 0.325 423 F C 0.944 176.298 175.800 -0.743 0.000 1.116 423 F CA -0.688 57.041 58.000 -0.452 0.000 0.930 423 F CB 1.909 40.624 39.000 -0.475 0.000 1.146 423 F HN -0.101 nan 8.300 nan 0.000 0.447 424 G N 1.336 109.916 108.800 -0.366 0.000 2.613 424 G HA2 -0.219 3.720 3.960 -0.035 0.000 0.199 424 G HA3 -0.219 3.720 3.960 -0.035 0.000 0.199 424 G C 0.020 174.984 174.900 0.107 0.000 0.991 424 G CA -0.457 44.580 45.100 -0.105 0.000 0.756 424 G HN 0.582 nan 8.290 nan 0.000 0.515 425 Y N 1.746 122.220 120.300 0.290 0.000 2.529 425 Y HA 0.654 5.184 4.550 -0.034 0.000 0.290 425 Y C 1.770 177.852 175.900 0.303 0.000 1.177 425 Y CA -0.137 58.129 58.100 0.276 0.000 1.305 425 Y CB -0.410 38.213 38.460 0.271 0.000 1.047 425 Y HN 0.505 nan 8.280 nan 0.000 0.522 426 A N -0.415 122.613 122.820 0.346 0.000 2.261 426 A HA 0.750 5.049 4.320 -0.035 0.000 0.323 426 A C 1.074 178.707 177.584 0.081 0.000 1.107 426 A CA -0.006 52.109 52.037 0.131 0.000 0.883 426 A CB -0.112 18.832 19.000 -0.092 0.000 1.251 426 A HN 0.517 nan 8.150 nan 0.000 0.502 427 G N -1.306 107.499 108.800 0.009 0.000 2.692 427 G HA2 -0.250 3.689 3.960 -0.035 0.000 0.248 427 G HA3 -0.250 3.689 3.960 -0.035 0.000 0.248 427 G C 0.320 175.136 174.900 -0.140 0.000 1.340 427 G CA 0.838 45.881 45.100 -0.095 0.000 0.896 427 G HN 1.014 nan 8.290 nan 0.000 0.570 428 Y N 0.127 120.438 120.300 0.019 0.000 2.200 428 Y HA -0.003 4.524 4.550 -0.038 0.000 0.290 428 Y C 2.843 178.696 175.900 -0.079 0.000 1.137 428 Y CA 2.019 60.114 58.100 -0.009 0.000 1.163 428 Y CB -0.044 38.414 38.460 -0.004 0.000 0.988 428 Y HN 0.494 nan 8.280 nan 0.000 0.518 429 D N -0.909 119.454 120.400 -0.061 0.000 2.323 429 D HA -0.022 4.597 4.640 -0.035 0.000 0.209 429 D C 2.279 178.410 176.300 -0.281 0.000 0.973 429 D CA 0.918 54.776 54.000 -0.238 0.000 0.874 429 D CB -0.224 40.327 40.800 -0.416 0.000 0.930 429 D HN 0.450 nan 8.370 nan 0.000 0.521 430 G N 1.655 110.335 108.800 -0.200 0.000 2.459 430 G HA2 -0.269 3.670 3.960 -0.035 0.000 0.217 430 G HA3 -0.269 3.670 3.960 -0.035 0.000 0.217 430 G C 1.658 176.623 174.900 0.107 0.000 1.183 430 G CA 0.430 45.567 45.100 0.063 0.000 0.776 430 G HN 0.164 nan 8.290 nan 0.000 0.552 431 M N 0.167 119.802 119.600 0.059 0.000 2.195 431 M HA -0.044 4.415 4.480 -0.035 0.000 0.260 431 M C 2.428 178.682 176.300 -0.076 0.000 1.066 431 M CA 0.800 56.106 55.300 0.009 0.000 1.089 431 M CB -0.529 32.076 32.600 0.008 0.000 1.377 431 M HN 0.107 nan 8.290 nan 0.000 0.411 432 L N 0.694 121.867 121.223 -0.083 0.000 2.081 432 L HA -0.205 4.114 4.340 -0.035 0.000 0.212 432 L C 2.604 179.347 176.870 -0.211 0.000 1.080 432 L CA 1.941 56.680 54.840 -0.168 0.000 0.754 432 L CB -1.213 40.788 42.059 -0.097 0.000 0.893 432 L HN 0.485 nan 8.230 nan 0.000 0.433 433 E N -0.673 119.493 120.200 -0.058 0.000 2.460 433 E HA -0.099 4.230 4.350 -0.035 0.000 0.200 433 E C 2.127 178.749 176.600 0.036 0.000 1.011 433 E CA -0.011 56.377 56.400 -0.021 0.000 0.912 433 E CB -0.407 29.346 29.700 0.088 0.000 0.953 433 E HN 0.259 nan 8.360 nan 0.000 0.494 434 L N 1.406 122.666 121.223 0.062 0.000 1.989 434 L HA -0.154 4.165 4.340 -0.035 0.000 0.211 434 L C 2.358 179.089 176.870 -0.231 0.000 1.071 434 L CA 1.584 56.335 54.840 -0.148 0.000 0.749 434 L CB -0.781 41.141 42.059 -0.229 0.000 0.890 434 L HN -0.005 nan 8.230 nan 0.000 0.431 435 V N -0.174 119.579 119.914 -0.269 0.000 2.255 435 V HA -0.350 3.749 4.120 -0.035 0.000 0.247 435 V C 2.723 178.599 176.094 -0.363 0.000 1.051 435 V CA 2.275 64.378 62.300 -0.330 0.000 1.018 435 V CB -0.672 30.858 31.823 -0.488 0.000 0.641 435 V HN 0.449 nan 8.190 nan 0.000 0.445 436 R N -0.220 119.966 120.500 -0.524 0.000 2.094 436 R HA -0.203 4.116 4.340 -0.035 0.000 0.239 436 R C 2.447 178.692 176.300 -0.092 0.000 1.137 436 R CA 1.716 57.623 56.100 -0.321 0.000 0.943 436 R CB -0.496 29.665 30.300 -0.232 0.000 0.850 436 R HN 0.490 nan 8.270 nan 0.000 0.433 437 Q N 0.435 120.171 119.800 -0.107 0.000 2.181 437 Q HA -0.143 4.176 4.340 -0.035 0.000 0.205 437 Q C 2.239 178.166 176.000 -0.122 0.000 0.980 437 Q CA 1.388 57.117 55.803 -0.124 0.000 0.862 437 Q CB -0.257 28.351 28.738 -0.218 0.000 0.905 437 Q HN 0.381 nan 8.270 nan 0.000 0.429 438 L N -0.523 120.621 121.223 -0.132 0.000 1.988 438 L HA -0.204 4.115 4.340 -0.035 0.000 0.207 438 L C 2.717 179.590 176.870 0.005 0.000 1.071 438 L CA 1.251 56.035 54.840 -0.093 0.000 0.744 438 L CB -0.763 41.227 42.059 -0.114 0.000 0.893 438 L HN 0.180 nan 8.230 nan 0.000 0.433 439 C N 0.235 119.573 119.300 0.063 0.000 2.398 439 C HA -0.208 4.231 4.460 -0.035 0.000 0.276 439 C C 2.756 177.823 174.990 0.129 0.000 1.222 439 C CA 0.708 59.810 59.018 0.141 0.000 1.746 439 C CB -1.086 26.825 27.740 0.286 0.000 2.039 439 C HN 0.672 nan 8.230 nan 0.000 0.470 440 I N 2.859 123.493 120.570 0.106 0.000 2.118 440 I HA -0.219 3.930 4.170 -0.035 0.000 0.241 440 I C 2.427 178.616 176.117 0.119 0.000 1.070 440 I CA 2.856 64.216 61.300 0.101 0.000 1.327 440 I CB -1.516 36.529 38.000 0.074 0.000 1.034 440 I HN 0.421 nan 8.210 nan 0.000 0.405 441 T N 1.638 116.272 114.554 0.133 0.000 2.668 441 T HA -0.060 4.269 4.350 -0.035 0.000 0.262 441 T C 1.636 176.590 174.700 0.423 0.000 1.045 441 T CA 1.428 63.697 62.100 0.281 0.000 1.152 441 T CB -1.165 67.863 68.868 0.266 0.000 0.864 441 T HN 0.480 nan 8.240 nan 0.000 0.419 442 L N 0.294 121.642 121.223 0.207 0.000 2.675 442 L HA 0.479 4.798 4.340 -0.035 0.000 0.239 442 L C 0.968 177.931 176.870 0.154 0.000 1.151 442 L CA 0.411 55.328 54.840 0.128 0.000 0.905 442 L CB -1.236 40.821 42.059 -0.005 0.000 1.057 442 L HN 0.311 nan 8.230 nan 0.000 0.435 443 E N -1.211 119.106 120.200 0.196 0.000 2.810 443 E HA 0.174 4.503 4.350 -0.035 0.000 0.214 443 E C -0.482 176.214 176.600 0.161 0.000 0.980 443 E CA -0.276 56.215 56.400 0.151 0.000 1.159 443 E CB 0.528 30.294 29.700 0.109 0.000 1.047 443 E HN 0.430 nan 8.360 nan 0.000 0.484 444 C N 1.923 121.365 119.300 0.237 0.000 2.499 444 C HA 0.241 4.680 4.460 -0.035 0.000 0.386 444 C C -1.326 173.714 174.990 0.083 0.000 1.293 444 C CA -1.774 57.298 59.018 0.091 0.000 1.884 444 C CB 0.329 28.027 27.740 -0.070 0.000 2.509 444 C HN 0.196 nan 8.230 nan 0.000 0.566 445 P HA -0.064 nan 4.420 nan 0.000 0.231 445 P C 1.267 178.550 177.300 -0.029 0.000 1.158 445 P CA 0.852 63.965 63.100 0.022 0.000 0.763 445 P CB 0.034 31.737 31.700 0.004 0.000 0.805 446 V N -2.575 117.240 119.914 -0.165 0.000 2.809 446 V HA -0.141 3.958 4.120 -0.035 0.000 0.256 446 V C 1.831 177.816 176.094 -0.183 0.000 1.080 446 V CA 1.226 63.378 62.300 -0.246 0.000 1.102 446 V CB -1.249 30.325 31.823 -0.415 0.000 0.705 446 V HN 0.205 nan 8.190 nan 0.000 0.475 447 W N 0.605 121.912 121.300 0.011 0.000 2.379 447 W HA -0.140 4.496 4.660 -0.041 0.000 0.307 447 W C 2.546 179.070 176.519 0.008 0.000 1.200 447 W CA 1.147 58.498 57.345 0.010 0.000 1.297 447 W CB -0.118 29.348 29.460 0.010 0.000 1.140 447 W HN 0.215 nan 8.180 nan 0.000 0.507 448 E N 0.844 121.181 120.200 0.228 0.000 2.204 448 E HA -0.171 4.158 4.350 -0.035 0.000 0.195 448 E C 2.032 178.685 176.600 0.088 0.000 0.990 448 E CA 1.451 57.930 56.400 0.131 0.000 0.821 448 E CB -0.246 29.509 29.700 0.093 0.000 0.750 448 E HN 0.117 nan 8.360 nan 0.000 0.477 449 A N 0.508 123.365 122.820 0.063 0.000 2.239 449 A HA 0.183 4.482 4.320 -0.035 0.000 0.209 449 A C 0.677 178.282 177.584 0.035 0.000 1.171 449 A CA 0.717 52.772 52.037 0.030 0.000 0.768 449 A CB -0.415 18.583 19.000 -0.003 0.000 0.790 449 A HN 0.219 nan 8.150 nan 0.000 0.478 450 V N 0.000 119.956 119.914 0.071 0.000 2.409 450 V HA 0.000 4.099 4.120 -0.035 0.000 0.244 450 V CA 0.000 62.345 62.300 0.075 0.000 1.235 450 V CB 0.000 31.866 31.823 0.072 0.000 1.184 450 V HN 0.000 nan 8.190 nan 0.000 0.556