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 2j0q_1_A DATA FIRST_RESID 22 DATA SEQUENCE DMTKVEFETS EEVDVTPTFD TMGLREDLLR GIYAYGFEKP SAIQQRAIKQ DATA SEQUENCE IIKGRDVIAQ SQSGTGKTAT FSISVLQCLD IQVRETQALI LAPTRELAVQ DATA SEQUENCE IQKGLLALGD YMNVQCHACI GGTNVGEDIR KLDYGQHVVA GTPGRVFDMI DATA SEQUENCE RRRSLRTRAI KMLVLDEADE MLNKGFKEQI YDVYRYLPPA TQVVLISATL DATA SEQUENCE PHEILEMTNK FMTDPIRILV KRDELTLEGI KQFFVAVERE EWKFDTLCDL DATA SEQUENCE YDTLTITQAV IFCNTKRKVD WLTEKMREAN FTVSSMHGDM PQKERESIMK DATA SEQUENCE EFRSGASRVL ISTDVWARGL DVPQVSLIIN YDLPNNRELY IHRIGRSGRY DATA SEQUENCE GRKGVAINFV KNDDIRILRD IEQYYSTQID EMPMNVADLI 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.309 176.300 0.015 0.000 2.045 22 D CA 0.000 54.005 54.000 0.009 0.000 0.868 22 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 23 M N 0.685 120.307 119.600 0.037 0.000 2.539 23 M HA -0.060 4.418 4.480 -0.004 0.000 0.261 23 M C 2.667 179.045 176.300 0.131 0.000 1.069 23 M CA 2.186 57.526 55.300 0.065 0.000 1.081 23 M CB -0.860 31.799 32.600 0.098 0.000 1.412 23 M HN 0.780 nan 8.290 nan 0.000 0.482 24 T N -1.726 112.894 114.554 0.109 0.000 2.788 24 T HA -0.126 4.222 4.350 -0.004 0.000 0.268 24 T C 2.025 176.726 174.700 0.001 0.000 1.044 24 T CA 1.972 64.138 62.100 0.110 0.000 1.139 24 T CB -0.531 68.357 68.868 0.033 0.000 0.867 24 T HN 0.464 nan 8.240 nan 0.000 0.454 25 K N 1.079 121.467 120.400 -0.021 0.000 2.296 25 K HA 0.411 4.729 4.320 -0.004 0.000 0.200 25 K C 1.258 177.812 176.600 -0.077 0.000 1.048 25 K CA 0.592 56.839 56.287 -0.066 0.000 0.966 25 K CB -0.976 31.493 32.500 -0.051 0.000 0.754 25 K HN 0.450 nan 8.250 nan 0.000 0.466 26 V N 1.937 121.806 119.914 -0.075 0.000 2.763 26 V HA 0.076 4.194 4.120 -0.004 0.000 0.306 26 V C 0.347 176.296 176.094 -0.241 0.000 1.059 26 V CA -0.243 61.934 62.300 -0.205 0.000 1.138 26 V CB 1.358 32.974 31.823 -0.345 0.000 0.940 26 V HN 0.664 nan 8.190 nan 0.000 0.489 27 E N 3.789 123.816 120.200 -0.288 0.000 2.114 27 E HA 0.357 4.704 4.350 -0.004 0.000 0.266 27 E C -1.335 175.117 176.600 -0.247 0.000 0.896 27 E CA -0.640 55.659 56.400 -0.169 0.000 0.750 27 E CB 0.677 30.337 29.700 -0.067 0.000 1.121 27 E HN 0.482 nan 8.360 nan 0.000 0.413 28 F N 2.585 122.567 119.950 0.053 0.000 2.456 28 F HA 0.359 4.884 4.527 -0.003 0.000 0.358 28 F C 1.134 176.939 175.800 0.009 0.000 1.095 28 F CA 0.165 58.164 58.000 -0.002 0.000 1.216 28 F CB 0.945 39.909 39.000 -0.060 0.000 1.125 28 F HN 0.503 nan 8.300 nan 0.000 0.549 29 E N 0.574 120.872 120.200 0.164 0.000 2.299 29 E HA 0.526 4.873 4.350 -0.004 0.000 0.265 29 E C -0.448 176.206 176.600 0.090 0.000 0.911 29 E CA -1.075 55.383 56.400 0.097 0.000 0.789 29 E CB 1.385 31.116 29.700 0.051 0.000 1.246 29 E HN 0.555 nan 8.360 nan 0.000 0.427 30 T N 0.677 115.267 114.554 0.061 0.000 2.916 30 T HA 0.337 4.684 4.350 -0.004 0.000 0.303 30 T C 0.480 175.203 174.700 0.038 0.000 1.025 30 T CA 0.362 62.489 62.100 0.045 0.000 1.142 30 T CB -0.003 68.885 68.868 0.033 0.000 0.947 30 T HN 0.510 nan 8.240 nan 0.000 0.544 31 S N 2.798 118.519 115.700 0.035 0.000 2.589 31 S HA 0.089 4.557 4.470 -0.004 0.000 0.265 31 S C 1.377 175.991 174.600 0.023 0.000 1.342 31 S CA -0.823 57.396 58.200 0.031 0.000 1.005 31 S CB 0.594 63.811 63.200 0.028 0.000 0.909 31 S HN 0.805 nan 8.310 nan 0.000 0.555 32 E N 1.631 121.843 120.200 0.021 0.000 2.216 32 E HA -0.099 4.249 4.350 -0.004 0.000 0.192 32 E C 1.470 178.078 176.600 0.014 0.000 0.988 32 E CA 0.654 57.064 56.400 0.016 0.000 0.834 32 E CB -0.159 29.549 29.700 0.014 0.000 0.772 32 E HN 0.790 nan 8.360 nan 0.000 0.479 33 E N 0.923 121.132 120.200 0.016 0.000 2.476 33 E HA 0.066 4.413 4.350 -0.004 0.000 0.199 33 E C 0.440 177.049 176.600 0.015 0.000 1.021 33 E CA -0.082 56.326 56.400 0.015 0.000 0.907 33 E CB 0.067 29.776 29.700 0.015 0.000 0.974 33 E HN -0.092 nan 8.360 nan 0.000 0.489 34 V N 4.297 124.221 119.914 0.017 0.000 2.529 34 V HA 0.057 4.175 4.120 -0.004 0.000 0.292 34 V C -0.027 176.075 176.094 0.012 0.000 1.028 34 V CA 0.511 62.821 62.300 0.016 0.000 1.074 34 V CB 0.372 32.206 31.823 0.018 0.000 0.958 34 V HN 0.343 nan 8.190 nan 0.000 0.481 35 D N 3.779 124.185 120.400 0.010 0.000 2.579 35 D HA 0.441 5.079 4.640 -0.004 0.000 0.257 35 D C -0.646 175.655 176.300 0.002 0.000 1.176 35 D CA -0.729 53.274 54.000 0.006 0.000 0.914 35 D CB 1.747 42.550 40.800 0.006 0.000 1.431 35 D HN 0.192 nan 8.370 nan 0.000 0.454 36 V N -0.048 119.863 119.914 -0.004 0.000 2.775 36 V HA 0.433 4.551 4.120 -0.004 0.000 0.299 36 V C 0.266 176.352 176.094 -0.013 0.000 1.062 36 V CA 0.144 62.436 62.300 -0.013 0.000 1.063 36 V CB 1.285 33.097 31.823 -0.019 0.000 0.994 36 V HN 0.692 nan 8.190 nan 0.000 0.483 37 T N 6.816 121.356 114.554 -0.025 0.000 2.930 37 T HA 0.334 4.681 4.350 -0.004 0.000 0.313 37 T C -1.896 172.768 174.700 -0.059 0.000 1.019 37 T CA -0.747 61.338 62.100 -0.025 0.000 1.004 37 T CB 1.949 70.812 68.868 -0.009 0.000 0.987 37 T HN 0.598 nan 8.240 nan 0.000 0.456 38 P HA 0.066 nan 4.420 nan 0.000 0.240 38 P C 0.455 177.699 177.300 -0.094 0.000 1.190 38 P CA 0.369 63.428 63.100 -0.067 0.000 0.781 38 P CB 0.226 31.906 31.700 -0.034 0.000 0.931 39 T N -5.232 109.275 114.554 -0.079 0.000 2.865 39 T HA 0.423 4.770 4.350 -0.004 0.000 0.294 39 T C 0.473 175.129 174.700 -0.074 0.000 1.119 39 T CA -0.581 61.470 62.100 -0.082 0.000 1.007 39 T CB 0.572 69.472 68.868 0.054 0.000 1.225 39 T HN -0.320 nan 8.240 nan 0.000 0.515 40 F N 0.977 120.976 119.950 0.081 0.000 2.186 40 F HA 0.023 4.548 4.527 -0.004 0.000 0.299 40 F C 2.285 178.116 175.800 0.051 0.000 1.090 40 F CA 1.148 59.167 58.000 0.031 0.000 1.307 40 F CB -0.500 38.454 39.000 -0.077 0.000 1.019 40 F HN 0.619 nan 8.300 nan 0.000 0.489 41 D N -0.505 120.068 120.400 0.288 0.000 2.144 41 D HA -0.137 4.500 4.640 -0.004 0.000 0.199 41 D C 2.135 178.517 176.300 0.136 0.000 0.984 41 D CA 2.096 56.223 54.000 0.213 0.000 0.834 41 D CB -0.750 40.177 40.800 0.212 0.000 0.955 41 D HN 0.336 nan 8.370 nan 0.000 0.465 42 T N -1.034 113.586 114.554 0.109 0.000 3.113 42 T HA 0.003 4.351 4.350 -0.004 0.000 0.263 42 T C 1.894 176.635 174.700 0.068 0.000 1.143 42 T CA 0.249 62.392 62.100 0.072 0.000 1.090 42 T CB -0.229 68.668 68.868 0.049 0.000 0.922 42 T HN 0.064 nan 8.240 nan 0.000 0.521 43 M N 0.952 120.606 119.600 0.090 0.000 2.557 43 M HA 0.196 4.673 4.480 -0.004 0.000 0.259 43 M C 1.705 178.048 176.300 0.072 0.000 1.086 43 M CA 0.917 56.268 55.300 0.085 0.000 1.096 43 M CB -0.196 32.479 32.600 0.125 0.000 1.424 43 M HN 0.590 nan 8.290 nan 0.000 0.488 44 G N 1.139 109.980 108.800 0.069 0.000 2.165 44 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.226 44 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.226 44 G C -0.169 174.762 174.900 0.052 0.000 1.035 44 G CA -0.517 44.615 45.100 0.055 0.000 0.744 44 G HN 0.304 nan 8.290 nan 0.000 0.501 45 L N 0.265 121.525 121.223 0.061 0.000 2.399 45 L HA 0.483 4.820 4.340 -0.004 0.000 0.266 45 L C 1.481 178.371 176.870 0.034 0.000 1.114 45 L CA -0.692 54.176 54.840 0.047 0.000 0.804 45 L CB 1.051 43.140 42.059 0.049 0.000 1.146 45 L HN 0.617 nan 8.230 nan 0.000 0.451 46 R N 1.117 121.628 120.500 0.018 0.000 2.389 46 R HA 0.252 4.590 4.340 -0.004 0.000 0.295 46 R C 1.005 177.314 176.300 0.016 0.000 1.075 46 R CA 0.499 56.607 56.100 0.014 0.000 1.005 46 R CB 0.548 30.851 30.300 0.005 0.000 0.987 46 R HN 0.761 nan 8.270 nan 0.000 0.452 47 E N 3.212 123.424 120.200 0.021 0.000 2.149 47 E HA -0.312 4.036 4.350 -0.004 0.000 0.215 47 E C 0.910 177.526 176.600 0.026 0.000 1.055 47 E CA 2.330 58.745 56.400 0.025 0.000 0.870 47 E CB -0.937 28.771 29.700 0.014 0.000 0.764 47 E HN 0.975 nan 8.360 nan 0.000 0.463 48 D N -1.374 119.041 120.400 0.025 0.000 2.395 48 D HA 0.216 4.853 4.640 -0.004 0.000 0.213 48 D C 1.441 177.781 176.300 0.068 0.000 1.110 48 D CA 0.192 54.225 54.000 0.056 0.000 0.835 48 D CB 0.333 41.167 40.800 0.057 0.000 0.965 48 D HN 0.383 nan 8.370 nan 0.000 0.505 49 L N 0.066 121.295 121.223 0.009 0.000 2.071 49 L HA 0.166 4.503 4.340 -0.004 0.000 0.201 49 L C 1.823 178.649 176.870 -0.074 0.000 1.076 49 L CA 1.087 55.902 54.840 -0.042 0.000 0.755 49 L CB -0.849 41.176 42.059 -0.057 0.000 0.915 49 L HN 0.095 nan 8.230 nan 0.000 0.445 50 L N 0.125 121.310 121.223 -0.063 0.000 2.081 50 L HA -0.236 4.102 4.340 -0.004 0.000 0.212 50 L C 2.786 179.629 176.870 -0.046 0.000 1.080 50 L CA 1.922 56.697 54.840 -0.108 0.000 0.754 50 L CB -0.677 41.386 42.059 0.006 0.000 0.893 50 L HN 0.367 nan 8.230 nan 0.000 0.433 51 R N -1.273 119.274 120.500 0.080 0.000 2.073 51 R HA -0.075 4.263 4.340 -0.004 0.000 0.229 51 R C 2.122 178.579 176.300 0.262 0.000 1.120 51 R CA 1.188 57.395 56.100 0.177 0.000 0.967 51 R CB -0.589 29.753 30.300 0.071 0.000 0.862 51 R HN 0.490 nan 8.270 nan 0.000 0.436 52 G N 0.270 109.214 108.800 0.240 0.000 2.484 52 G HA2 -0.146 3.811 3.960 -0.004 0.000 0.218 52 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.218 52 G C 1.362 176.184 174.900 -0.131 0.000 1.130 52 G CA 0.250 45.384 45.100 0.056 0.000 0.784 52 G HN 0.225 nan 8.290 nan 0.000 0.543 53 I N -0.514 119.917 120.570 -0.232 0.000 2.202 53 I HA -0.150 4.018 4.170 -0.004 0.000 0.242 53 I C 2.356 178.282 176.117 -0.318 0.000 1.091 53 I CA 0.930 61.970 61.300 -0.433 0.000 1.368 53 I CB -0.164 37.405 38.000 -0.718 0.000 1.058 53 I HN 0.100 nan 8.210 nan 0.000 0.410 54 Y N 0.649 120.908 120.300 -0.068 0.000 2.181 54 Y HA -0.202 4.346 4.550 -0.004 0.000 0.288 54 Y C 2.601 178.504 175.900 0.006 0.000 1.146 54 Y CA 1.098 59.204 58.100 0.009 0.000 1.164 54 Y CB -1.042 37.446 38.460 0.046 0.000 0.982 54 Y HN 0.128 nan 8.280 nan 0.000 0.515 55 A N -1.238 121.691 122.820 0.183 0.000 2.015 55 A HA -0.229 4.089 4.320 -0.004 0.000 0.219 55 A C 1.964 179.577 177.584 0.048 0.000 1.163 55 A CA 1.273 53.395 52.037 0.141 0.000 0.646 55 A CB -1.187 17.959 19.000 0.242 0.000 0.806 55 A HN 0.538 nan 8.150 nan 0.000 0.448 56 Y N -0.075 120.093 120.300 -0.220 0.000 2.509 56 Y HA 0.203 4.751 4.550 -0.004 0.000 0.293 56 Y C 1.717 177.431 175.900 -0.310 0.000 1.133 56 Y CA 0.880 58.770 58.100 -0.349 0.000 1.283 56 Y CB -0.077 38.018 38.460 -0.609 0.000 1.001 56 Y HN 0.438 nan 8.280 nan 0.000 0.555 57 G N -2.173 106.495 108.800 -0.220 0.000 2.260 57 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.179 57 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.179 57 G C 0.030 175.005 174.900 0.125 0.000 1.002 57 G CA -0.237 44.796 45.100 -0.112 0.000 0.677 57 G HN 0.057 nan 8.290 nan 0.000 0.486 58 F N 1.089 121.030 119.950 -0.016 0.000 2.444 58 F HA 0.672 5.197 4.527 -0.004 0.000 0.331 58 F C 1.431 177.379 175.800 0.247 0.000 1.167 58 F CA -0.047 57.991 58.000 0.064 0.000 1.262 58 F CB 0.875 39.896 39.000 0.035 0.000 1.196 58 F HN 0.214 nan 8.300 nan 0.000 0.583 59 E N -0.342 120.168 120.200 0.516 0.000 3.454 59 E HA 0.125 4.473 4.350 -0.004 0.000 0.208 59 E C -0.272 176.601 176.600 0.456 0.000 1.153 59 E CA -0.182 56.521 56.400 0.505 0.000 1.553 59 E CB 0.706 30.579 29.700 0.289 0.000 1.423 59 E HN 0.337 nan 8.360 nan 0.000 0.662 60 K N 2.301 122.856 120.400 0.258 0.000 2.244 60 K HA 0.328 4.646 4.320 -0.004 0.000 0.260 60 K C -2.669 173.858 176.600 -0.121 0.000 0.951 60 K CA -2.418 53.900 56.287 0.050 0.000 0.826 60 K CB 1.554 34.084 32.500 0.050 0.000 1.108 60 K HN -0.061 nan 8.250 nan 0.000 0.433 61 P HA -0.004 nan 4.420 nan 0.000 0.275 61 P C -0.380 176.779 177.300 -0.234 0.000 1.227 61 P CA -0.316 62.361 63.100 -0.705 0.000 0.781 61 P CB 1.177 32.195 31.700 -1.138 0.000 0.906 62 S N 1.909 117.559 115.700 -0.083 0.000 2.596 62 S HA 0.230 4.697 4.470 -0.004 0.000 0.260 62 S C 1.631 176.191 174.600 -0.065 0.000 1.336 62 S CA 0.099 58.284 58.200 -0.025 0.000 0.993 62 S CB 0.196 63.432 63.200 0.059 0.000 0.923 62 S HN 0.525 nan 8.310 nan 0.000 0.567 63 A N 1.634 124.414 122.820 -0.066 0.000 1.917 63 A HA -0.088 4.230 4.320 -0.004 0.000 0.219 63 A C 2.117 179.680 177.584 -0.035 0.000 1.182 63 A CA 1.748 53.752 52.037 -0.056 0.000 0.633 63 A CB -1.025 17.941 19.000 -0.057 0.000 0.819 63 A HN 0.974 nan 8.150 nan 0.000 0.448 64 I N -1.048 119.511 120.570 -0.019 0.000 2.406 64 I HA -0.241 3.926 4.170 -0.004 0.000 0.249 64 I C 2.494 178.619 176.117 0.013 0.000 1.122 64 I CA 1.340 62.642 61.300 0.003 0.000 1.431 64 I CB -0.200 37.811 38.000 0.018 0.000 1.087 64 I HN 0.410 nan 8.210 nan 0.000 0.424 65 Q N 0.276 120.082 119.800 0.010 0.000 2.096 65 Q HA -0.309 4.029 4.340 -0.004 0.000 0.204 65 Q C 2.173 178.168 176.000 -0.008 0.000 0.982 65 Q CA 2.100 57.920 55.803 0.027 0.000 0.850 65 Q CB -0.224 28.541 28.738 0.045 0.000 0.901 65 Q HN 0.601 nan 8.270 nan 0.000 0.422 66 Q N -0.088 119.675 119.800 -0.061 0.000 2.197 66 Q HA -0.194 4.143 4.340 -0.004 0.000 0.207 66 Q C 1.888 177.876 176.000 -0.021 0.000 0.984 66 Q CA 1.362 57.126 55.803 -0.066 0.000 0.869 66 Q CB 0.012 28.703 28.738 -0.078 0.000 0.906 66 Q HN 0.265 nan 8.270 nan 0.000 0.426 67 R N -1.276 119.221 120.500 -0.005 0.000 2.167 67 R HA 0.167 4.504 4.340 -0.004 0.000 0.201 67 R C 1.933 178.248 176.300 0.025 0.000 1.024 67 R CA 0.758 56.863 56.100 0.009 0.000 1.053 67 R CB 0.170 30.475 30.300 0.008 0.000 0.987 67 R HN 0.114 nan 8.270 nan 0.000 0.493 68 A N 0.802 123.644 122.820 0.036 0.000 1.924 68 A HA 0.070 4.387 4.320 -0.004 0.000 0.211 68 A C 1.995 179.617 177.584 0.063 0.000 1.198 68 A CA 0.463 52.531 52.037 0.052 0.000 0.657 68 A CB -0.210 18.829 19.000 0.064 0.000 0.852 68 A HN 0.076 nan 8.150 nan 0.000 0.454 69 I N -0.003 120.610 120.570 0.071 0.000 2.127 69 I HA -0.292 3.876 4.170 -0.004 0.000 0.241 69 I C 2.547 178.706 176.117 0.069 0.000 1.075 69 I CA 1.655 63.006 61.300 0.084 0.000 1.334 69 I CB -0.203 37.862 38.000 0.108 0.000 1.040 69 I HN 0.221 nan 8.210 nan 0.000 0.405 70 K N 0.475 120.910 120.400 0.058 0.000 2.160 70 K HA -0.235 4.082 4.320 -0.004 0.000 0.206 70 K C 1.999 178.625 176.600 0.044 0.000 1.047 70 K CA 1.670 57.985 56.287 0.048 0.000 0.930 70 K CB -0.014 32.508 32.500 0.037 0.000 0.720 70 K HN 0.382 nan 8.250 nan 0.000 0.450 71 Q N -0.435 119.392 119.800 0.044 0.000 2.339 71 Q HA 0.115 4.453 4.340 -0.004 0.000 0.205 71 Q C 2.199 178.226 176.000 0.046 0.000 0.925 71 Q CA 0.357 56.184 55.803 0.041 0.000 0.898 71 Q CB 0.270 29.030 28.738 0.036 0.000 1.013 71 Q HN 0.363 nan 8.270 nan 0.000 0.504 72 I N 1.019 121.622 120.570 0.056 0.000 2.233 72 I HA -0.233 3.935 4.170 -0.004 0.000 0.243 72 I C 2.269 178.420 176.117 0.057 0.000 1.093 72 I CA 0.784 62.121 61.300 0.062 0.000 1.380 72 I CB -0.411 37.640 38.000 0.084 0.000 1.067 72 I HN 0.139 nan 8.210 nan 0.000 0.413 73 I N 0.640 121.244 120.570 0.057 0.000 2.264 73 I HA -0.264 3.904 4.170 -0.004 0.000 0.248 73 I C 2.007 178.149 176.117 0.042 0.000 1.111 73 I CA 1.665 62.995 61.300 0.050 0.000 1.382 73 I CB -0.740 37.291 38.000 0.050 0.000 1.060 73 I HN 0.187 nan 8.210 nan 0.000 0.418 74 K N 1.085 121.509 120.400 0.039 0.000 2.520 74 K HA 0.460 4.777 4.320 -0.004 0.000 0.205 74 K C 1.213 177.832 176.600 0.032 0.000 1.035 74 K CA 0.502 56.809 56.287 0.033 0.000 1.188 74 K CB 0.065 32.583 32.500 0.031 0.000 0.894 74 K HN 0.527 nan 8.250 nan 0.000 0.497 75 G N 0.992 109.813 108.800 0.034 0.000 2.258 75 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.233 75 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.233 75 G C 0.030 174.951 174.900 0.034 0.000 1.006 75 G CA -0.461 44.659 45.100 0.033 0.000 0.620 75 G HN 0.265 nan 8.290 nan 0.000 0.511 76 R N 1.446 121.967 120.500 0.034 0.000 2.734 76 R HA 0.309 4.647 4.340 -0.004 0.000 0.266 76 R C -0.377 175.946 176.300 0.037 0.000 1.044 76 R CA -0.253 55.867 56.100 0.033 0.000 1.128 76 R CB 0.001 30.319 30.300 0.030 0.000 1.010 76 R HN 0.273 nan 8.270 nan 0.000 0.461 77 D N 0.890 121.311 120.400 0.035 0.000 2.390 77 D HA 0.184 4.821 4.640 -0.004 0.000 0.249 77 D C -0.532 175.785 176.300 0.029 0.000 1.144 77 D CA 0.099 54.122 54.000 0.039 0.000 0.880 77 D CB 0.910 41.731 40.800 0.036 0.000 1.182 77 D HN 0.019 nan 8.370 nan 0.000 0.451 78 V N 3.878 123.812 119.914 0.034 0.000 2.638 78 V HA 0.438 4.556 4.120 -0.004 0.000 0.306 78 V C 0.106 176.214 176.094 0.024 0.000 1.052 78 V CA -0.799 61.519 62.300 0.030 0.000 0.885 78 V CB 1.846 33.695 31.823 0.044 0.000 0.999 78 V HN 0.343 nan 8.190 nan 0.000 0.424 79 I N 3.941 124.514 120.570 0.005 0.000 2.382 79 I HA 0.776 4.943 4.170 -0.004 0.000 0.285 79 I C 0.151 176.272 176.117 0.007 0.000 1.007 79 I CA -0.416 60.881 61.300 -0.005 0.000 1.142 79 I CB 1.630 39.596 38.000 -0.057 0.000 1.289 79 I HN 0.717 nan 8.210 nan 0.000 0.453 80 A N 6.367 129.205 122.820 0.029 0.000 2.371 80 A HA 0.742 5.060 4.320 -0.004 0.000 0.311 80 A C -0.949 176.664 177.584 0.047 0.000 1.068 80 A CA -0.518 51.543 52.037 0.040 0.000 0.744 80 A CB 1.965 21.000 19.000 0.059 0.000 1.239 80 A HN 0.696 nan 8.150 nan 0.000 0.435 81 Q N 1.006 120.830 119.800 0.040 0.000 2.372 81 Q HA 0.714 5.051 4.340 -0.004 0.000 0.273 81 Q C -1.215 174.806 176.000 0.034 0.000 1.078 81 Q CA -0.400 55.428 55.803 0.043 0.000 0.806 81 Q CB 2.014 30.775 28.738 0.038 0.000 1.332 81 Q HN 0.922 nan 8.270 nan 0.000 0.435 82 S N 1.901 117.619 115.700 0.031 0.000 2.567 82 S HA 0.300 4.767 4.470 -0.004 0.000 0.270 82 S C -1.658 172.938 174.600 -0.007 0.000 1.152 82 S CA -0.616 57.591 58.200 0.012 0.000 0.835 82 S CB 1.690 64.899 63.200 0.015 0.000 1.115 82 S HN 0.688 nan 8.310 nan 0.000 0.459 83 Q N 1.513 121.297 119.800 -0.026 0.000 2.369 83 Q HA 0.242 4.579 4.340 -0.004 0.000 0.295 83 Q C -0.107 175.868 176.000 -0.042 0.000 1.075 83 Q CA 0.596 56.369 55.803 -0.051 0.000 0.941 83 Q CB 0.336 29.040 28.738 -0.058 0.000 1.260 83 Q HN 0.554 nan 8.270 nan 0.000 0.417 84 S N 1.565 117.226 115.700 -0.065 0.000 2.555 84 S HA 0.325 4.792 4.470 -0.004 0.000 0.293 84 S C 0.976 175.575 174.600 -0.001 0.000 1.248 84 S CA 0.691 58.869 58.200 -0.036 0.000 1.096 84 S CB -0.194 62.964 63.200 -0.069 0.000 0.881 84 S HN 0.887 nan 8.310 nan 0.000 0.498 85 G N 2.714 111.536 108.800 0.037 0.000 2.163 85 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.213 85 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.213 85 G C 0.623 175.591 174.900 0.113 0.000 0.991 85 G CA 0.236 45.382 45.100 0.076 0.000 0.653 85 G HN 0.866 nan 8.290 nan 0.000 0.518 86 T N -1.610 112.981 114.554 0.062 0.000 3.107 86 T HA 0.466 4.813 4.350 -0.004 0.000 0.249 86 T C 1.857 176.636 174.700 0.130 0.000 1.096 86 T CA 1.186 63.317 62.100 0.052 0.000 1.012 86 T CB 0.479 69.328 68.868 -0.032 0.000 0.977 86 T HN 2.173 nan 8.240 nan 0.000 0.527 87 G N 1.808 110.675 108.800 0.112 0.000 2.270 87 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.224 87 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.224 87 G C 0.513 175.425 174.900 0.020 0.000 1.079 87 G CA 0.126 45.259 45.100 0.054 0.000 0.807 87 G HN 0.534 nan 8.290 nan 0.000 0.492 88 K N -0.675 119.743 120.400 0.032 0.000 2.062 88 K HA -0.009 4.309 4.320 -0.004 0.000 0.205 88 K C 2.537 179.111 176.600 -0.043 0.000 1.051 88 K CA 1.652 57.966 56.287 0.045 0.000 0.941 88 K CB -0.206 32.354 32.500 0.100 0.000 0.719 88 K HN 0.292 nan 8.250 nan 0.000 0.440 89 T N 1.344 115.836 114.554 -0.103 0.000 2.833 89 T HA -0.131 4.216 4.350 -0.004 0.000 0.269 89 T C 2.013 176.288 174.700 -0.709 0.000 1.054 89 T CA 1.317 63.162 62.100 -0.425 0.000 1.135 89 T CB -0.221 68.568 68.868 -0.131 0.000 0.869 89 T HN 0.331 nan 8.240 nan 0.000 0.466 90 A N 1.341 123.992 122.820 -0.282 0.000 1.898 90 A HA -0.087 4.230 4.320 -0.004 0.000 0.216 90 A C 2.542 180.032 177.584 -0.157 0.000 1.181 90 A CA 1.898 53.846 52.037 -0.149 0.000 0.620 90 A CB -1.247 17.808 19.000 0.091 0.000 0.819 90 A HN 0.446 nan 8.150 nan 0.000 0.442 91 T N 0.744 115.236 114.554 -0.103 0.000 2.597 91 T HA -0.238 4.110 4.350 -0.004 0.000 0.267 91 T C 1.585 176.297 174.700 0.020 0.000 1.053 91 T CA 2.198 64.301 62.100 0.005 0.000 1.165 91 T CB -0.669 68.236 68.868 0.061 0.000 0.863 91 T HN 0.776 nan 8.240 nan 0.000 0.427 92 F N 1.717 121.696 119.950 0.049 0.000 2.325 92 F HA 0.148 4.673 4.527 -0.005 0.000 0.299 92 F C 2.327 178.140 175.800 0.021 0.000 1.090 92 F CA 0.437 58.457 58.000 0.033 0.000 1.392 92 F CB -1.212 37.803 39.000 0.026 0.000 1.053 92 F HN -0.003 nan 8.300 nan 0.000 0.521 93 S N 1.769 117.291 115.700 -0.296 0.000 2.348 93 S HA -0.128 4.340 4.470 -0.004 0.000 0.221 93 S C 2.145 176.716 174.600 -0.049 0.000 1.033 93 S CA 1.699 59.812 58.200 -0.144 0.000 1.010 93 S CB -0.678 62.340 63.200 -0.303 0.000 0.891 93 S HN 0.445 nan 8.310 nan 0.000 0.442 94 I N 1.572 122.106 120.570 -0.060 0.000 2.151 94 I HA -0.237 3.931 4.170 -0.004 0.000 0.243 94 I C 2.413 178.539 176.117 0.014 0.000 1.080 94 I CA 1.243 62.525 61.300 -0.031 0.000 1.339 94 I CB -0.416 37.584 38.000 0.001 0.000 1.039 94 I HN 0.242 nan 8.210 nan 0.000 0.409 95 S N 0.004 115.739 115.700 0.059 0.000 2.383 95 S HA -0.117 4.351 4.470 -0.004 0.000 0.227 95 S C 2.055 176.699 174.600 0.074 0.000 1.026 95 S CA 0.935 59.181 58.200 0.077 0.000 0.981 95 S CB -0.270 62.994 63.200 0.106 0.000 0.818 95 S HN 0.223 nan 8.310 nan 0.000 0.472 96 V N 2.298 122.272 119.914 0.099 0.000 2.295 96 V HA -0.156 3.962 4.120 -0.004 0.000 0.246 96 V C 2.211 178.332 176.094 0.044 0.000 1.049 96 V CA 1.549 63.902 62.300 0.088 0.000 1.024 96 V CB -0.653 31.249 31.823 0.132 0.000 0.648 96 V HN 0.429 nan 8.190 nan 0.000 0.447 97 L N -0.386 120.848 121.223 0.018 0.000 2.042 97 L HA -0.245 4.092 4.340 -0.004 0.000 0.210 97 L C 2.650 179.511 176.870 -0.016 0.000 1.076 97 L CA 1.797 56.626 54.840 -0.019 0.000 0.749 97 L CB -0.607 41.419 42.059 -0.055 0.000 0.893 97 L HN 0.386 nan 8.230 nan 0.000 0.432 98 Q N -0.109 119.690 119.800 -0.001 0.000 2.124 98 Q HA -0.193 4.145 4.340 -0.004 0.000 0.202 98 Q C 2.036 178.043 176.000 0.012 0.000 0.977 98 Q CA 1.998 57.804 55.803 0.005 0.000 0.850 98 Q CB -0.422 28.328 28.738 0.019 0.000 0.901 98 Q HN 0.542 nan 8.270 nan 0.000 0.429 99 C N 0.185 119.498 119.300 0.021 0.000 2.626 99 C HA 0.321 4.779 4.460 -0.004 0.000 0.266 99 C C 0.896 175.899 174.990 0.023 0.000 1.317 99 C CA -0.765 58.268 59.018 0.025 0.000 1.716 99 C CB -1.296 26.464 27.740 0.034 0.000 1.819 99 C HN 0.391 nan 8.230 nan 0.000 0.578 100 L N 1.479 122.710 121.223 0.013 0.000 2.479 100 L HA 0.119 4.457 4.340 -0.004 0.000 0.270 100 L C 0.363 177.242 176.870 0.016 0.000 1.236 100 L CA 0.862 55.712 54.840 0.016 0.000 0.823 100 L CB 0.205 42.248 42.059 -0.026 0.000 1.098 100 L HN 0.210 nan 8.230 nan 0.000 0.500 101 D N 1.434 121.861 120.400 0.044 0.000 2.408 101 D HA 0.141 4.779 4.640 -0.004 0.000 0.261 101 D C 1.036 177.380 176.300 0.075 0.000 1.190 101 D CA -0.433 53.595 54.000 0.046 0.000 0.910 101 D CB 0.943 41.775 40.800 0.053 0.000 1.097 101 D HN 0.268 nan 8.370 nan 0.000 0.522 102 I N 1.978 122.547 120.570 -0.002 0.000 2.194 102 I HA -0.270 3.897 4.170 -0.004 0.000 0.246 102 I C 2.024 178.232 176.117 0.151 0.000 1.093 102 I CA 1.323 62.595 61.300 -0.047 0.000 1.355 102 I CB -0.536 37.408 38.000 -0.093 0.000 1.046 102 I HN 0.416 nan 8.210 nan 0.000 0.413 103 Q N 0.297 120.151 119.800 0.090 0.000 2.167 103 Q HA -0.052 4.286 4.340 -0.004 0.000 0.202 103 Q C 0.828 176.876 176.000 0.079 0.000 0.970 103 Q CA 0.385 56.236 55.803 0.079 0.000 0.855 103 Q CB -0.451 28.311 28.738 0.040 0.000 0.911 103 Q HN 0.522 nan 8.270 nan 0.000 0.438 104 V N -1.399 118.567 119.914 0.085 0.000 2.427 104 V HA 0.597 4.714 4.120 -0.004 0.000 0.268 104 V C 0.306 176.414 176.094 0.022 0.000 1.046 104 V CA 0.034 62.357 62.300 0.040 0.000 0.970 104 V CB 0.776 32.614 31.823 0.026 0.000 1.001 104 V HN 0.127 nan 8.190 nan 0.000 0.476 105 R N 3.456 123.905 120.500 -0.085 0.000 4.031 105 R HA 0.480 4.817 4.340 -0.004 0.000 0.269 105 R C 0.305 176.436 176.300 -0.281 0.000 1.668 105 R CA 0.359 56.287 56.100 -0.286 0.000 1.432 105 R CB -0.842 29.322 30.300 -0.226 0.000 1.374 105 R HN 1.029 nan 8.270 nan 0.000 0.681 106 E N -1.034 119.050 120.200 -0.193 0.000 2.343 106 E HA 0.411 4.759 4.350 -0.004 0.000 0.270 106 E C -1.035 175.517 176.600 -0.080 0.000 0.895 106 E CA -0.893 55.427 56.400 -0.132 0.000 0.767 106 E CB 1.492 31.142 29.700 -0.085 0.000 1.248 106 E HN -0.002 nan 8.360 nan 0.000 0.440 107 T N 2.055 116.578 114.554 -0.052 0.000 2.817 107 T HA 0.361 4.709 4.350 -0.004 0.000 0.295 107 T C 0.673 175.374 174.700 0.002 0.000 0.958 107 T CA 1.048 63.145 62.100 -0.006 0.000 1.157 107 T CB 0.385 69.253 68.868 -0.000 0.000 0.898 107 T HN 0.904 nan 8.240 nan 0.000 0.536 108 Q N 0.933 120.745 119.800 0.020 0.000 2.758 108 Q HA 0.096 4.434 4.340 -0.004 0.000 0.261 108 Q C 0.247 176.270 176.000 0.037 0.000 2.005 108 Q CA 0.852 56.683 55.803 0.046 0.000 0.881 108 Q CB -1.640 27.150 28.738 0.085 0.000 2.039 108 Q HN 2.121 nan 8.270 nan 0.000 0.471 109 A N -0.406 122.439 122.820 0.042 0.000 2.498 109 A HA 0.898 5.216 4.320 -0.004 0.000 0.298 109 A C -1.002 176.593 177.584 0.018 0.000 1.075 109 A CA 0.175 52.230 52.037 0.029 0.000 0.714 109 A CB 1.857 20.883 19.000 0.043 0.000 1.299 109 A HN 2.018 nan 8.150 nan 0.000 0.407 110 L N 1.984 123.205 121.223 -0.004 0.000 2.376 110 L HA 0.749 5.087 4.340 -0.004 0.000 0.275 110 L C -1.314 175.525 176.870 -0.052 0.000 0.987 110 L CA -0.182 54.649 54.840 -0.015 0.000 0.828 110 L CB 1.187 43.237 42.059 -0.014 0.000 1.249 110 L HN 0.602 nan 8.230 nan 0.000 0.409 111 I N 5.622 126.157 120.570 -0.058 0.000 2.474 111 I HA 0.486 4.653 4.170 -0.004 0.000 0.294 111 I C -0.847 175.207 176.117 -0.105 0.000 1.005 111 I CA -0.553 60.671 61.300 -0.126 0.000 1.113 111 I CB 1.787 39.727 38.000 -0.100 0.000 1.289 111 I HN 0.431 nan 8.210 nan 0.000 0.436 112 L N 5.346 126.480 121.223 -0.148 0.000 2.381 112 L HA 0.891 5.228 4.340 -0.004 0.000 0.268 112 L C -0.477 176.290 176.870 -0.172 0.000 0.997 112 L CA -0.571 54.190 54.840 -0.133 0.000 0.818 112 L CB 2.074 44.058 42.059 -0.126 0.000 1.310 112 L HN 0.715 nan 8.230 nan 0.000 0.416 113 A N 3.109 125.829 122.820 -0.166 0.000 2.475 113 A HA 0.772 5.089 4.320 -0.004 0.000 0.301 113 A C -2.349 175.074 177.584 -0.269 0.000 1.059 113 A CA -1.237 50.686 52.037 -0.190 0.000 0.710 113 A CB 1.672 20.610 19.000 -0.103 0.000 1.288 113 A HN 0.495 nan 8.150 nan 0.000 0.408 114 P HA -0.044 nan 4.420 nan 0.000 0.218 114 P C 0.742 177.984 177.300 -0.097 0.000 1.149 114 P CA 1.862 64.680 63.100 -0.469 0.000 0.817 114 P CB -0.085 31.402 31.700 -0.355 0.000 0.785 115 T N -4.239 110.277 114.554 -0.064 0.000 2.932 115 T HA 0.444 4.792 4.350 -0.004 0.000 0.289 115 T C 1.083 175.772 174.700 -0.018 0.000 1.039 115 T CA -0.914 61.186 62.100 -0.001 0.000 1.024 115 T CB 2.218 71.084 68.868 -0.003 0.000 1.090 115 T HN -0.156 nan 8.240 nan 0.000 0.496 116 R N 0.148 120.651 120.500 0.005 0.000 2.115 116 R HA -0.007 4.331 4.340 -0.004 0.000 0.230 116 R C 1.809 178.096 176.300 -0.022 0.000 1.111 116 R CA 1.136 57.233 56.100 -0.005 0.000 0.976 116 R CB -0.168 30.139 30.300 0.011 0.000 0.870 116 R HN 0.645 nan 8.270 nan 0.000 0.445 117 E N 0.519 120.702 120.200 -0.029 0.000 2.208 117 E HA -0.116 4.231 4.350 -0.004 0.000 0.193 117 E C 1.531 178.086 176.600 -0.074 0.000 0.988 117 E CA 0.532 56.904 56.400 -0.047 0.000 0.828 117 E CB -0.002 29.659 29.700 -0.065 0.000 0.763 117 E HN 0.080 nan 8.360 nan 0.000 0.478 118 L N 0.042 121.217 121.223 -0.080 0.000 2.095 118 L HA 0.110 4.447 4.340 -0.004 0.000 0.204 118 L C 1.984 178.831 176.870 -0.038 0.000 1.080 118 L CA 1.575 56.372 54.840 -0.072 0.000 0.759 118 L CB -0.843 41.170 42.059 -0.078 0.000 0.914 118 L HN 0.093 nan 8.230 nan 0.000 0.439 119 A N -0.916 121.880 122.820 -0.041 0.000 1.892 119 A HA -0.212 4.105 4.320 -0.004 0.000 0.218 119 A C 2.268 179.830 177.584 -0.036 0.000 1.188 119 A CA 2.388 54.404 52.037 -0.035 0.000 0.631 119 A CB -1.184 17.787 19.000 -0.048 0.000 0.822 119 A HN 0.286 nan 8.150 nan 0.000 0.447 120 V N -0.245 119.644 119.914 -0.043 0.000 2.427 120 V HA -0.292 3.826 4.120 -0.004 0.000 0.248 120 V C 2.694 178.768 176.094 -0.033 0.000 1.051 120 V CA 2.265 64.539 62.300 -0.044 0.000 1.048 120 V CB -0.793 31.009 31.823 -0.036 0.000 0.666 120 V HN 0.773 nan 8.190 nan 0.000 0.456 121 Q N -0.072 119.710 119.800 -0.029 0.000 2.030 121 Q HA -0.223 4.115 4.340 -0.004 0.000 0.204 121 Q C 2.273 178.259 176.000 -0.023 0.000 0.986 121 Q CA 2.285 58.074 55.803 -0.024 0.000 0.843 121 Q CB -0.236 28.482 28.738 -0.033 0.000 0.904 121 Q HN 0.608 nan 8.270 nan 0.000 0.420 122 I N 0.713 121.282 120.570 -0.002 0.000 2.151 122 I HA -0.381 3.787 4.170 -0.004 0.000 0.243 122 I C 2.812 178.926 176.117 -0.004 0.000 1.080 122 I CA 1.739 63.055 61.300 0.026 0.000 1.339 122 I CB -0.501 37.574 38.000 0.125 0.000 1.039 122 I HN 0.490 nan 8.210 nan 0.000 0.409 123 Q N 1.085 120.877 119.800 -0.014 0.000 2.030 123 Q HA -0.250 4.088 4.340 -0.004 0.000 0.204 123 Q C 2.136 178.100 176.000 -0.061 0.000 0.986 123 Q CA 1.587 57.370 55.803 -0.033 0.000 0.843 123 Q CB 0.039 28.747 28.738 -0.050 0.000 0.904 123 Q HN 0.373 nan 8.270 nan 0.000 0.420 124 K N -0.430 119.932 120.400 -0.063 0.000 2.211 124 K HA -0.067 4.251 4.320 -0.004 0.000 0.203 124 K C 1.993 178.509 176.600 -0.142 0.000 1.050 124 K CA 1.072 57.310 56.287 -0.080 0.000 0.945 124 K CB -0.505 31.966 32.500 -0.048 0.000 0.732 124 K HN 0.393 nan 8.250 nan 0.000 0.451 125 G N 1.160 109.872 108.800 -0.147 0.000 2.422 125 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.218 125 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.218 125 G C 1.655 176.371 174.900 -0.307 0.000 1.140 125 G CA 0.220 45.168 45.100 -0.254 0.000 0.775 125 G HN 0.128 nan 8.290 nan 0.000 0.545 126 L N -0.150 120.959 121.223 -0.191 0.000 2.044 126 L HA 0.077 4.414 4.340 -0.004 0.000 0.205 126 L C 2.866 179.622 176.870 -0.191 0.000 1.075 126 L CA 0.485 55.225 54.840 -0.166 0.000 0.747 126 L CB -0.364 41.651 42.059 -0.073 0.000 0.903 126 L HN 0.168 nan 8.230 nan 0.000 0.435 127 L N -0.424 120.701 121.223 -0.162 0.000 2.079 127 L HA -0.244 4.094 4.340 -0.004 0.000 0.210 127 L C 2.831 179.555 176.870 -0.243 0.000 1.081 127 L CA 1.233 55.977 54.840 -0.161 0.000 0.752 127 L CB -0.894 41.095 42.059 -0.116 0.000 0.896 127 L HN 0.263 nan 8.230 nan 0.000 0.433 128 A N 0.494 123.115 122.820 -0.331 0.000 1.835 128 A HA -0.154 4.164 4.320 -0.004 0.000 0.215 128 A C 2.252 179.501 177.584 -0.557 0.000 1.199 128 A CA 1.516 53.264 52.037 -0.481 0.000 0.615 128 A CB -0.845 17.700 19.000 -0.759 0.000 0.838 128 A HN 0.330 nan 8.150 nan 0.000 0.444 129 L N -0.512 120.343 121.223 -0.612 0.000 2.046 129 L HA -0.103 4.235 4.340 -0.004 0.000 0.208 129 L C 2.148 178.816 176.870 -0.336 0.000 1.077 129 L CA 0.932 55.479 54.840 -0.489 0.000 0.747 129 L CB -0.652 41.156 42.059 -0.419 0.000 0.896 129 L HN 0.499 nan 8.230 nan 0.000 0.432 130 G N -1.077 107.555 108.800 -0.280 0.000 3.574 130 G HA2 -0.062 3.896 3.960 -0.004 0.000 0.262 130 G HA3 -0.062 3.896 3.960 -0.004 0.000 0.262 130 G C 0.650 175.414 174.900 -0.227 0.000 1.231 130 G CA -0.147 44.829 45.100 -0.206 0.000 1.608 130 G HN 0.131 nan 8.290 nan 0.000 0.628 131 D N 0.358 120.547 120.400 -0.352 0.000 2.162 131 D HA -0.071 4.567 4.640 -0.004 0.000 0.203 131 D C 0.667 176.746 176.300 -0.369 0.000 0.967 131 D CA 0.646 54.380 54.000 -0.442 0.000 0.840 131 D CB 0.225 40.599 40.800 -0.709 0.000 0.972 131 D HN 0.378 nan 8.370 nan 0.000 0.482 132 Y N -0.259 119.998 120.300 -0.072 0.000 2.718 132 Y HA 0.362 4.910 4.550 -0.003 0.000 0.322 132 Y C 1.523 177.387 175.900 -0.058 0.000 1.122 132 Y CA -0.037 58.031 58.100 -0.054 0.000 1.348 132 Y CB -0.113 38.321 38.460 -0.044 0.000 1.174 132 Y HN -0.053 nan 8.280 nan 0.000 0.523 133 M N -1.321 118.287 119.600 0.013 0.000 2.379 133 M HA 0.140 4.618 4.480 -0.004 0.000 0.268 133 M C -0.139 176.128 176.300 -0.054 0.000 1.185 133 M CA 0.087 55.370 55.300 -0.029 0.000 1.121 133 M CB 0.542 33.097 32.600 -0.074 0.000 1.608 133 M HN 0.091 nan 8.290 nan 0.000 0.569 134 N N 1.617 120.289 118.700 -0.047 0.000 2.525 134 N HA -0.125 4.613 4.740 -0.004 0.000 0.283 134 N C -1.186 174.269 175.510 -0.091 0.000 1.259 134 N CA 0.241 53.270 53.050 -0.036 0.000 0.689 134 N CB -0.414 38.075 38.487 0.002 0.000 0.899 134 N HN 0.221 nan 8.380 nan 0.000 0.541 135 V N 2.926 122.790 119.914 -0.083 0.000 2.419 135 V HA 0.394 4.511 4.120 -0.004 0.000 0.287 135 V C -0.595 175.562 176.094 0.105 0.000 1.017 135 V CA -0.757 61.470 62.300 -0.121 0.000 0.844 135 V CB 1.499 33.210 31.823 -0.188 0.000 1.011 135 V HN 0.291 nan 8.190 nan 0.000 0.429 136 Q N 4.437 124.452 119.800 0.358 0.000 2.255 136 Q HA 0.243 4.581 4.340 -0.004 0.000 0.280 136 Q C -0.252 175.860 176.000 0.187 0.000 1.068 136 Q CA 0.347 56.290 55.803 0.233 0.000 0.911 136 Q CB 1.017 29.892 28.738 0.228 0.000 1.157 136 Q HN 0.766 nan 8.270 nan 0.000 0.380 137 C N 4.362 123.731 119.300 0.114 0.000 2.654 137 C HA 0.315 4.773 4.460 -0.004 0.000 0.315 137 C C -0.751 174.300 174.990 0.101 0.000 1.054 137 C CA -0.561 58.515 59.018 0.096 0.000 1.419 137 C CB -0.218 27.548 27.740 0.042 0.000 1.889 137 C HN 0.883 nan 8.230 nan 0.000 0.447 138 H N 2.863 121.943 119.070 0.016 0.000 2.463 138 H HA 0.717 5.270 4.556 -0.005 0.000 0.332 138 H C -0.069 175.262 175.328 0.005 0.000 1.127 138 H CA 0.298 56.349 56.048 0.004 0.000 1.238 138 H CB 1.648 31.412 29.762 0.003 0.000 1.478 138 H HN 0.778 nan 8.280 nan 0.000 0.499 139 A N 3.759 126.144 122.820 -0.726 0.000 2.276 139 A HA 0.417 4.735 4.320 -0.004 0.000 0.316 139 A C -0.676 176.559 177.584 -0.582 0.000 1.229 139 A CA -0.600 51.154 52.037 -0.472 0.000 0.851 139 A CB 0.044 18.877 19.000 -0.278 0.000 1.165 139 A HN 0.803 nan 8.150 nan 0.000 0.513 140 C N 4.468 123.630 119.300 -0.229 0.000 2.206 140 C HA 0.606 5.063 4.460 -0.004 0.000 0.324 140 C C 0.170 175.137 174.990 -0.039 0.000 1.120 140 C CA -0.333 58.641 59.018 -0.074 0.000 1.546 140 C CB -2.239 25.517 27.740 0.027 0.000 2.023 140 C HN 0.688 nan 8.230 nan 0.000 0.448 141 I N 0.446 120.995 120.570 -0.034 0.000 2.969 141 I HA 0.875 5.043 4.170 -0.004 0.000 0.307 141 I C 0.389 176.514 176.117 0.013 0.000 1.149 141 I CA -0.650 60.644 61.300 -0.010 0.000 1.008 141 I CB 1.520 39.503 38.000 -0.029 0.000 1.232 141 I HN 0.481 nan 8.210 nan 0.000 0.435 142 G N 0.987 109.803 108.800 0.026 0.000 2.503 142 G HA2 0.452 4.409 3.960 -0.004 0.000 0.257 142 G HA3 0.452 4.409 3.960 -0.004 0.000 0.257 142 G C 0.830 175.744 174.900 0.025 0.000 1.214 142 G CA -0.064 45.055 45.100 0.032 0.000 0.839 142 G HN 1.808 nan 8.290 nan 0.000 0.559 143 G N -0.193 108.621 108.800 0.024 0.000 2.162 143 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.260 143 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.260 143 G C 0.654 175.564 174.900 0.017 0.000 0.976 143 G CA 1.389 46.501 45.100 0.019 0.000 0.655 143 G HN 1.694 nan 8.290 nan 0.000 0.533 144 T N -2.274 112.292 114.554 0.020 0.000 2.897 144 T HA 0.522 4.870 4.350 -0.004 0.000 0.278 144 T C 0.335 175.050 174.700 0.025 0.000 0.981 144 T CA -0.134 61.979 62.100 0.022 0.000 0.973 144 T CB 1.506 70.391 68.868 0.028 0.000 1.092 144 T HN 0.355 nan 8.240 nan 0.000 0.543 145 N N 0.439 119.155 118.700 0.026 0.000 2.438 145 N HA 0.028 4.765 4.740 -0.004 0.000 0.267 145 N C 1.154 176.679 175.510 0.026 0.000 1.222 145 N CA -0.363 52.700 53.050 0.021 0.000 0.930 145 N CB 0.733 39.230 38.487 0.017 0.000 1.083 145 N HN 0.437 nan 8.380 nan 0.000 0.476 146 V N 4.487 124.412 119.914 0.017 0.000 2.343 146 V HA -0.172 3.946 4.120 -0.004 0.000 0.247 146 V C 2.404 178.501 176.094 0.006 0.000 1.051 146 V CA 2.215 64.524 62.300 0.015 0.000 1.036 146 V CB -0.919 30.907 31.823 0.005 0.000 0.654 146 V HN 0.915 nan 8.190 nan 0.000 0.451 147 G N 0.990 109.789 108.800 -0.001 0.000 2.476 147 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.218 147 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.218 147 G C 1.401 176.292 174.900 -0.015 0.000 1.164 147 G CA 1.375 46.469 45.100 -0.009 0.000 0.768 147 G HN 0.729 nan 8.290 nan 0.000 0.560 148 E N 0.584 120.780 120.200 -0.007 0.000 2.107 148 E HA -0.027 4.321 4.350 -0.004 0.000 0.191 148 E C 1.819 178.393 176.600 -0.044 0.000 0.982 148 E CA 1.383 57.772 56.400 -0.019 0.000 0.809 148 E CB -0.546 29.153 29.700 -0.002 0.000 0.756 148 E HN 0.305 nan 8.360 nan 0.000 0.459 149 D N 0.249 120.652 120.400 0.004 0.000 2.158 149 D HA -0.148 4.490 4.640 -0.004 0.000 0.197 149 D C 1.692 177.939 176.300 -0.089 0.000 0.995 149 D CA 1.590 55.601 54.000 0.019 0.000 0.846 149 D CB -0.007 40.872 40.800 0.132 0.000 0.941 149 D HN 0.253 nan 8.370 nan 0.000 0.456 150 I N 0.017 120.555 120.570 -0.054 0.000 2.252 150 I HA -0.198 3.970 4.170 -0.004 0.000 0.245 150 I C 2.844 178.917 176.117 -0.073 0.000 1.102 150 I CA 1.197 62.461 61.300 -0.059 0.000 1.385 150 I CB -1.259 36.716 38.000 -0.041 0.000 1.064 150 I HN 0.065 nan 8.210 nan 0.000 0.414 151 R N 1.577 122.035 120.500 -0.070 0.000 2.080 151 R HA -0.206 4.131 4.340 -0.004 0.000 0.236 151 R C 2.217 178.475 176.300 -0.071 0.000 1.137 151 R CA 2.002 58.070 56.100 -0.054 0.000 0.943 151 R CB -1.253 29.019 30.300 -0.046 0.000 0.846 151 R HN 0.269 nan 8.270 nan 0.000 0.431 152 K N -0.086 120.208 120.400 -0.177 0.000 2.020 152 K HA -0.058 4.259 4.320 -0.004 0.000 0.212 152 K C 2.105 178.608 176.600 -0.162 0.000 1.050 152 K CA 1.650 57.780 56.287 -0.262 0.000 0.929 152 K CB -0.387 31.702 32.500 -0.684 0.000 0.714 152 K HN 0.249 nan 8.250 nan 0.000 0.443 153 L N 1.020 122.127 121.223 -0.193 0.000 2.201 153 L HA -0.146 4.191 4.340 -0.004 0.000 0.212 153 L C 1.213 178.052 176.870 -0.052 0.000 1.105 153 L CA 1.735 56.519 54.840 -0.094 0.000 0.775 153 L CB -0.541 41.475 42.059 -0.072 0.000 0.913 153 L HN 0.172 nan 8.230 nan 0.000 0.440 154 D N -2.604 117.772 120.400 -0.041 0.000 2.277 154 D HA -0.170 4.468 4.640 -0.004 0.000 0.208 154 D C 1.946 178.240 176.300 -0.010 0.000 0.962 154 D CA 0.552 54.533 54.000 -0.031 0.000 0.865 154 D CB -0.079 40.703 40.800 -0.029 0.000 0.939 154 D HN 0.334 nan 8.370 nan 0.000 0.510 155 Y N 1.109 121.351 120.300 -0.096 0.000 2.373 155 Y HA 0.129 4.675 4.550 -0.006 0.000 0.293 155 Y C 0.878 176.721 175.900 -0.096 0.000 1.129 155 Y CA 1.273 59.321 58.100 -0.086 0.000 1.226 155 Y CB 0.335 38.743 38.460 -0.086 0.000 1.000 155 Y HN -0.001 nan 8.280 nan 0.000 0.549 156 G N 1.455 110.249 108.800 -0.011 0.000 3.355 156 G HA2 -0.046 3.911 3.960 -0.004 0.000 0.686 156 G HA3 -0.046 3.911 3.960 -0.004 0.000 0.686 156 G C -1.441 173.436 174.900 -0.038 0.000 1.097 156 G CA -0.548 44.492 45.100 -0.099 0.000 0.881 156 G HN 0.330 nan 8.290 nan 0.000 0.550 157 Q N -0.015 119.740 119.800 -0.075 0.000 2.356 157 Q HA 0.677 5.014 4.340 -0.004 0.000 0.270 157 Q C 1.003 176.948 176.000 -0.092 0.000 1.058 157 Q CA -0.734 55.043 55.803 -0.042 0.000 0.802 157 Q CB 1.283 30.049 28.738 0.048 0.000 1.303 157 Q HN 0.708 nan 8.270 nan 0.000 0.444 158 H N 0.138 119.239 119.070 0.051 0.000 2.428 158 H HA 0.153 4.707 4.556 -0.003 0.000 0.296 158 H C -0.149 175.198 175.328 0.032 0.000 1.062 158 H CA 0.946 57.014 56.048 0.034 0.000 1.350 158 H CB 0.639 30.418 29.762 0.029 0.000 1.403 158 H HN 0.181 nan 8.280 nan 0.000 0.533 159 V N 0.643 120.648 119.914 0.151 0.000 2.733 159 V HA 0.254 4.372 4.120 -0.004 0.000 0.306 159 V C -0.775 175.370 176.094 0.085 0.000 1.084 159 V CA -0.992 61.367 62.300 0.099 0.000 0.905 159 V CB 2.718 34.595 31.823 0.090 0.000 1.010 159 V HN -0.184 nan 8.190 nan 0.000 0.424 160 V N 3.725 123.676 119.914 0.062 0.000 2.313 160 V HA 0.730 4.847 4.120 -0.004 0.000 0.278 160 V C 0.533 176.641 176.094 0.023 0.000 1.017 160 V CA -0.297 62.038 62.300 0.057 0.000 0.823 160 V CB 1.440 33.300 31.823 0.061 0.000 1.010 160 V HN 1.056 nan 8.190 nan 0.000 0.443 161 A N 4.050 126.873 122.820 0.005 0.000 2.309 161 A HA 0.965 5.282 4.320 -0.004 0.000 0.298 161 A C 0.430 177.989 177.584 -0.042 0.000 1.165 161 A CA 0.283 52.312 52.037 -0.013 0.000 0.821 161 A CB 1.113 20.116 19.000 0.004 0.000 1.102 161 A HN 1.238 nan 8.150 nan 0.000 0.500 162 G N 0.096 108.872 108.800 -0.039 0.000 2.466 162 G HA2 0.565 4.522 3.960 -0.004 0.000 0.291 162 G HA3 0.565 4.522 3.960 -0.004 0.000 0.291 162 G C -0.431 174.449 174.900 -0.033 0.000 1.460 162 G CA 0.082 45.159 45.100 -0.039 0.000 0.791 162 G HN 1.290 nan 8.290 nan 0.000 0.505 163 T N -0.647 113.898 114.554 -0.015 0.000 2.899 163 T HA 0.487 4.835 4.350 -0.004 0.000 0.295 163 T C -1.571 173.155 174.700 0.043 0.000 1.033 163 T CA -1.016 61.087 62.100 0.005 0.000 1.084 163 T CB 1.924 70.818 68.868 0.043 0.000 0.979 163 T HN 0.137 nan 8.240 nan 0.000 0.532 164 P HA 0.035 nan 4.420 nan 0.000 0.217 164 P C 1.875 179.269 177.300 0.157 0.000 1.150 164 P CA 1.092 64.258 63.100 0.110 0.000 0.832 164 P CB -0.398 31.403 31.700 0.168 0.000 0.787 165 G N 0.307 109.205 108.800 0.163 0.000 2.491 165 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.218 165 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.218 165 G C 1.886 176.874 174.900 0.147 0.000 1.180 165 G CA 1.130 46.325 45.100 0.157 0.000 0.774 165 G HN 0.188 nan 8.290 nan 0.000 0.562 166 R N 0.016 120.577 120.500 0.102 0.000 2.073 166 R HA 0.094 4.432 4.340 -0.004 0.000 0.229 166 R C 2.650 178.993 176.300 0.071 0.000 1.120 166 R CA 1.211 57.354 56.100 0.071 0.000 0.967 166 R CB -0.939 29.391 30.300 0.050 0.000 0.862 166 R HN 0.199 nan 8.270 nan 0.000 0.436 167 V N 0.750 120.715 119.914 0.086 0.000 2.324 167 V HA -0.240 3.878 4.120 -0.004 0.000 0.250 167 V C 2.045 178.208 176.094 0.116 0.000 1.060 167 V CA 2.057 64.406 62.300 0.082 0.000 1.042 167 V CB -0.687 31.181 31.823 0.076 0.000 0.650 167 V HN 0.308 nan 8.190 nan 0.000 0.450 168 F N 1.155 121.104 119.950 -0.003 0.000 2.259 168 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 168 F C 2.100 177.877 175.800 -0.039 0.000 1.088 168 F CA 1.669 59.661 58.000 -0.012 0.000 1.358 168 F CB -0.445 38.572 39.000 0.029 0.000 1.040 168 F HN 0.243 nan 8.300 nan 0.000 0.505 169 D N -0.041 120.322 120.400 -0.061 0.000 2.092 169 D HA -0.200 4.437 4.640 -0.004 0.000 0.193 169 D C 2.171 178.357 176.300 -0.191 0.000 0.994 169 D CA 1.703 55.612 54.000 -0.151 0.000 0.828 169 D CB -0.071 40.707 40.800 -0.038 0.000 0.963 169 D HN 0.105 nan 8.370 nan 0.000 0.450 170 M N -0.021 119.511 119.600 -0.113 0.000 2.159 170 M HA -0.072 4.405 4.480 -0.004 0.000 0.263 170 M C 2.529 178.722 176.300 -0.179 0.000 1.063 170 M CA 0.768 56.002 55.300 -0.110 0.000 1.110 170 M CB -0.911 31.662 32.600 -0.045 0.000 1.374 170 M HN 0.168 nan 8.290 nan 0.000 0.411 171 I N -0.277 120.157 120.570 -0.227 0.000 2.142 171 I HA -0.330 3.837 4.170 -0.004 0.000 0.240 171 I C 2.713 178.516 176.117 -0.523 0.000 1.078 171 I CA 1.345 62.435 61.300 -0.350 0.000 1.343 171 I CB -0.357 37.443 38.000 -0.334 0.000 1.046 171 I HN 0.273 nan 8.210 nan 0.000 0.405 172 R N 0.768 120.889 120.500 -0.633 0.000 2.112 172 R HA -0.208 4.129 4.340 -0.004 0.000 0.242 172 R C 1.998 178.098 176.300 -0.333 0.000 1.137 172 R CA 1.945 57.705 56.100 -0.567 0.000 0.944 172 R CB -0.371 29.571 30.300 -0.597 0.000 0.857 172 R HN 0.441 nan 8.270 nan 0.000 0.435 173 R N 0.842 121.187 120.500 -0.259 0.000 2.404 173 R HA 0.123 4.461 4.340 -0.004 0.000 0.236 173 R C -0.204 176.010 176.300 -0.144 0.000 1.044 173 R CA 0.118 56.119 56.100 -0.166 0.000 1.133 173 R CB -0.092 30.132 30.300 -0.127 0.000 1.142 173 R HN 0.091 nan 8.270 nan 0.000 0.512 174 R N -0.165 120.229 120.500 -0.177 0.000 3.627 174 R HA -0.223 4.115 4.340 -0.004 0.000 0.281 174 R C 0.752 176.990 176.300 -0.105 0.000 1.140 174 R CA 0.755 56.772 56.100 -0.139 0.000 0.761 174 R CB -1.950 28.287 30.300 -0.106 0.000 1.181 174 R HN 0.462 nan 8.270 nan 0.000 0.472 175 S N -0.095 115.542 115.700 -0.105 0.000 2.339 175 S HA 0.102 4.569 4.470 -0.004 0.000 0.213 175 S C 0.674 175.231 174.600 -0.072 0.000 1.033 175 S CA 0.225 58.378 58.200 -0.078 0.000 0.950 175 S CB 0.244 63.403 63.200 -0.068 0.000 0.893 175 S HN 0.281 nan 8.310 nan 0.000 0.492 176 L N 4.434 125.613 121.223 -0.073 0.000 2.313 176 L HA 0.496 4.833 4.340 -0.004 0.000 0.282 176 L C -0.435 176.383 176.870 -0.087 0.000 1.092 176 L CA 0.122 54.926 54.840 -0.060 0.000 0.831 176 L CB 0.333 42.370 42.059 -0.036 0.000 1.159 176 L HN 0.424 nan 8.230 nan 0.000 0.442 177 R N 2.601 123.059 120.500 -0.071 0.000 2.603 177 R HA 0.646 4.984 4.340 -0.004 0.000 0.280 177 R C -1.799 174.474 176.300 -0.046 0.000 1.185 177 R CA -0.618 55.438 56.100 -0.072 0.000 1.039 177 R CB 0.755 31.004 30.300 -0.086 0.000 1.247 177 R HN 0.545 nan 8.270 nan 0.000 0.413 178 T N 1.548 116.084 114.554 -0.030 0.000 3.105 178 T HA 0.290 4.637 4.350 -0.004 0.000 0.321 178 T C 0.531 175.222 174.700 -0.015 0.000 1.135 178 T CA -1.161 60.925 62.100 -0.024 0.000 1.053 178 T CB 1.994 70.847 68.868 -0.025 0.000 1.133 178 T HN 0.759 nan 8.240 nan 0.000 0.463 179 R N 1.271 121.763 120.500 -0.014 0.000 2.240 179 R HA 0.392 4.730 4.340 -0.004 0.000 0.203 179 R C 1.967 178.260 176.300 -0.011 0.000 1.011 179 R CA 0.654 56.747 56.100 -0.011 0.000 1.007 179 R CB -0.306 29.989 30.300 -0.009 0.000 0.911 179 R HN 0.546 nan 8.270 nan 0.000 0.468 180 A N 1.940 124.753 122.820 -0.011 0.000 2.067 180 A HA 0.163 4.480 4.320 -0.004 0.000 0.217 180 A C 1.041 178.625 177.584 -0.001 0.000 1.156 180 A CA -0.024 52.010 52.037 -0.005 0.000 0.683 180 A CB -0.236 18.761 19.000 -0.005 0.000 0.808 180 A HN 0.220 nan 8.150 nan 0.000 0.455 181 I N 1.031 121.597 120.570 -0.006 0.000 2.872 181 I HA -0.036 4.132 4.170 -0.004 0.000 0.287 181 I C 1.611 177.723 176.117 -0.008 0.000 1.197 181 I CA 0.616 61.913 61.300 -0.006 0.000 1.390 181 I CB 0.440 38.430 38.000 -0.016 0.000 1.400 181 I HN 0.328 nan 8.210 nan 0.000 0.544 182 K N 7.142 127.543 120.400 0.002 0.000 2.358 182 K HA 0.401 4.718 4.320 -0.004 0.000 0.197 182 K C 0.329 176.933 176.600 0.007 0.000 1.025 182 K CA 0.157 56.447 56.287 0.004 0.000 1.104 182 K CB 0.635 33.143 32.500 0.014 0.000 0.855 182 K HN 0.752 nan 8.250 nan 0.000 0.531 183 M N 0.199 119.801 119.600 0.003 0.000 2.414 183 M HA 0.581 5.059 4.480 -0.004 0.000 0.287 183 M C -2.398 173.896 176.300 -0.009 0.000 1.181 183 M CA -1.124 54.179 55.300 0.006 0.000 0.933 183 M CB 2.029 34.640 32.600 0.018 0.000 1.732 183 M HN 0.149 nan 8.290 nan 0.000 0.486 184 L N 5.048 126.266 121.223 -0.009 0.000 2.410 184 L HA 0.851 5.189 4.340 -0.004 0.000 0.270 184 L C -1.956 174.879 176.870 -0.058 0.000 0.983 184 L CA -0.403 54.420 54.840 -0.028 0.000 0.822 184 L CB 2.218 44.275 42.059 -0.003 0.000 1.285 184 L HN 0.494 nan 8.230 nan 0.000 0.409 185 V N 5.999 125.831 119.914 -0.138 0.000 2.531 185 V HA 0.484 4.602 4.120 -0.004 0.000 0.301 185 V C -0.432 175.486 176.094 -0.293 0.000 1.034 185 V CA -0.535 61.608 62.300 -0.261 0.000 0.865 185 V CB 1.717 33.246 31.823 -0.491 0.000 0.995 185 V HN 0.627 nan 8.190 nan 0.000 0.424 186 L N 3.471 124.548 121.223 -0.244 0.000 2.301 186 L HA 0.525 4.862 4.340 -0.004 0.000 0.278 186 L C -0.203 176.536 176.870 -0.219 0.000 1.022 186 L CA -0.429 54.281 54.840 -0.216 0.000 0.854 186 L CB 1.193 43.164 42.059 -0.145 0.000 1.226 186 L HN 0.542 nan 8.230 nan 0.000 0.429 187 D N 3.266 123.512 120.400 -0.257 0.000 2.357 187 D HA 0.006 4.643 4.640 -0.004 0.000 0.242 187 D C 0.429 176.685 176.300 -0.074 0.000 1.153 187 D CA 0.311 54.258 54.000 -0.089 0.000 0.918 187 D CB 0.814 41.657 40.800 0.071 0.000 1.181 187 D HN 0.421 nan 8.370 nan 0.000 0.435 188 E N 0.615 120.806 120.200 -0.014 0.000 2.183 188 E HA -0.239 4.108 4.350 -0.004 0.000 0.196 188 E C 0.586 177.137 176.600 -0.082 0.000 1.364 188 E CA 0.747 57.114 56.400 -0.056 0.000 0.700 188 E CB -1.885 27.739 29.700 -0.126 0.000 1.106 188 E HN 0.488 nan 8.360 nan 0.000 0.347 189 A N 1.439 124.239 122.820 -0.034 0.000 1.898 189 A HA -0.234 4.083 4.320 -0.004 0.000 0.216 189 A C 1.913 179.488 177.584 -0.014 0.000 1.181 189 A CA 1.742 53.758 52.037 -0.036 0.000 0.620 189 A CB -0.130 18.869 19.000 -0.001 0.000 0.819 189 A HN 0.494 nan 8.150 nan 0.000 0.442 190 D N 0.163 120.574 120.400 0.018 0.000 2.123 190 D HA -0.241 4.397 4.640 -0.004 0.000 0.196 190 D C 1.656 177.978 176.300 0.036 0.000 0.992 190 D CA 1.639 55.663 54.000 0.041 0.000 0.833 190 D CB -0.746 40.100 40.800 0.076 0.000 0.954 190 D HN 0.523 nan 8.370 nan 0.000 0.455 191 E N 0.254 120.457 120.200 0.004 0.000 2.085 191 E HA -0.164 4.183 4.350 -0.004 0.000 0.194 191 E C 2.147 178.799 176.600 0.087 0.000 0.994 191 E CA 1.188 57.608 56.400 0.034 0.000 0.801 191 E CB -0.201 29.473 29.700 -0.044 0.000 0.743 191 E HN 0.124 nan 8.360 nan 0.000 0.453 192 M N -0.331 119.227 119.600 -0.070 0.000 2.549 192 M HA -0.007 4.471 4.480 -0.004 0.000 0.260 192 M C 1.205 177.528 176.300 0.038 0.000 1.076 192 M CA 1.010 56.231 55.300 -0.131 0.000 1.090 192 M CB -0.178 32.282 32.600 -0.234 0.000 1.418 192 M HN 0.197 nan 8.290 nan 0.000 0.486 193 L N -1.104 120.149 121.223 0.050 0.000 2.906 193 L HA 0.160 4.498 4.340 -0.004 0.000 0.255 193 L C 1.145 178.057 176.870 0.069 0.000 1.166 193 L CA -0.412 54.458 54.840 0.050 0.000 0.977 193 L CB -0.857 41.231 42.059 0.048 0.000 1.313 193 L HN 0.260 nan 8.230 nan 0.000 0.549 194 N N 0.767 119.526 118.700 0.098 0.000 2.288 194 N HA 0.278 5.015 4.740 -0.004 0.000 0.237 194 N C 1.519 177.063 175.510 0.057 0.000 1.311 194 N CA 0.716 53.814 53.050 0.079 0.000 0.909 194 N CB 0.145 38.688 38.487 0.093 0.000 1.167 194 N HN 0.153 nan 8.380 nan 0.000 0.476 195 K N -0.442 119.971 120.400 0.021 0.000 2.113 195 K HA -0.036 4.281 4.320 -0.004 0.000 0.208 195 K C 2.599 179.170 176.600 -0.048 0.000 1.047 195 K CA 2.293 58.573 56.287 -0.011 0.000 0.928 195 K CB -1.490 30.999 32.500 -0.018 0.000 0.716 195 K HN 1.083 nan 8.250 nan 0.000 0.446 196 G N -1.040 107.709 108.800 -0.085 0.000 2.422 196 G HA2 -0.006 3.952 3.960 -0.004 0.000 0.218 196 G HA3 -0.006 3.952 3.960 -0.004 0.000 0.218 196 G C 1.405 176.062 174.900 -0.406 0.000 1.146 196 G CA 1.130 46.063 45.100 -0.278 0.000 0.769 196 G HN 0.517 nan 8.290 nan 0.000 0.547 197 F N -0.490 119.444 119.950 -0.027 0.000 2.752 197 F HA 0.376 4.899 4.527 -0.006 0.000 0.310 197 F C 2.125 177.893 175.800 -0.052 0.000 1.097 197 F CA -0.265 57.712 58.000 -0.038 0.000 1.238 197 F CB 0.340 39.316 39.000 -0.041 0.000 1.061 197 F HN -0.035 nan 8.300 nan 0.000 0.591 198 K N 1.343 121.803 120.400 0.101 0.000 2.020 198 K HA -0.245 4.073 4.320 -0.004 0.000 0.212 198 K C 2.390 179.004 176.600 0.022 0.000 1.050 198 K CA 2.225 58.529 56.287 0.029 0.000 0.929 198 K CB -0.153 32.347 32.500 -0.001 0.000 0.714 198 K HN 0.310 nan 8.250 nan 0.000 0.443 199 E N 1.101 121.310 120.200 0.015 0.000 2.058 199 E HA -0.275 4.072 4.350 -0.004 0.000 0.194 199 E C 1.847 178.441 176.600 -0.010 0.000 0.997 199 E CA 1.866 58.283 56.400 0.028 0.000 0.801 199 E CB -0.759 28.939 29.700 -0.003 0.000 0.746 199 E HN 0.608 nan 8.360 nan 0.000 0.450 200 Q N -0.974 118.810 119.800 -0.027 0.000 2.084 200 Q HA -0.071 4.266 4.340 -0.004 0.000 0.202 200 Q C 2.379 178.328 176.000 -0.084 0.000 0.978 200 Q CA 1.418 57.176 55.803 -0.075 0.000 0.844 200 Q CB -0.196 28.580 28.738 0.064 0.000 0.898 200 Q HN 0.514 nan 8.270 nan 0.000 0.426 201 I N -0.276 120.296 120.570 0.003 0.000 2.315 201 I HA -0.237 3.930 4.170 -0.004 0.000 0.248 201 I C 2.101 178.216 176.117 -0.004 0.000 1.117 201 I CA 1.032 62.320 61.300 -0.020 0.000 1.404 201 I CB -0.545 37.420 38.000 -0.058 0.000 1.071 201 I HN 0.194 nan 8.210 nan 0.000 0.419 202 Y N 1.844 122.060 120.300 -0.139 0.000 2.145 202 Y HA -0.284 4.264 4.550 -0.003 0.000 0.286 202 Y C 2.199 178.054 175.900 -0.075 0.000 1.145 202 Y CA 1.703 59.730 58.100 -0.121 0.000 1.148 202 Y CB -0.677 37.703 38.460 -0.133 0.000 0.981 202 Y HN 0.225 nan 8.280 nan 0.000 0.507 203 D N -0.287 119.892 120.400 -0.367 0.000 2.149 203 D HA -0.209 4.429 4.640 -0.004 0.000 0.194 203 D C 2.449 178.603 176.300 -0.243 0.000 1.001 203 D CA 1.867 55.527 54.000 -0.567 0.000 0.849 203 D CB -0.633 39.466 40.800 -1.168 0.000 0.939 203 D HN 0.326 nan 8.370 nan 0.000 0.449 204 V N 0.312 120.152 119.914 -0.123 0.000 2.223 204 V HA -0.290 3.827 4.120 -0.004 0.000 0.244 204 V C 2.160 178.330 176.094 0.127 0.000 1.045 204 V CA 1.721 64.110 62.300 0.148 0.000 1.000 204 V CB -0.846 31.035 31.823 0.097 0.000 0.635 204 V HN 0.176 nan 8.190 nan 0.000 0.445 205 Y N 2.108 122.367 120.300 -0.069 0.000 2.096 205 Y HA -0.404 4.143 4.550 -0.004 0.000 0.278 205 Y C 2.749 178.608 175.900 -0.067 0.000 1.192 205 Y CA 2.668 60.735 58.100 -0.055 0.000 1.143 205 Y CB -0.242 38.193 38.460 -0.042 0.000 0.963 205 Y HN 0.318 nan 8.280 nan 0.000 0.505 206 R N -1.813 118.675 120.500 -0.020 0.000 2.152 206 R HA -0.184 4.154 4.340 -0.004 0.000 0.232 206 R C 1.659 177.844 176.300 -0.192 0.000 1.117 206 R CA 1.879 57.891 56.100 -0.147 0.000 0.981 206 R CB -1.126 28.950 30.300 -0.374 0.000 0.870 206 R HN 0.444 nan 8.270 nan 0.000 0.451 207 Y N 1.303 121.571 120.300 -0.054 0.000 2.561 207 Y HA 0.149 4.699 4.550 -0.001 0.000 0.291 207 Y C 0.960 176.816 175.900 -0.074 0.000 1.141 207 Y CA -0.252 57.828 58.100 -0.034 0.000 1.303 207 Y CB 0.264 38.738 38.460 0.022 0.000 1.015 207 Y HN -0.074 nan 8.280 nan 0.000 0.547 208 L N 1.034 122.249 121.223 -0.015 0.000 2.453 208 L HA 0.168 4.505 4.340 -0.004 0.000 0.261 208 L C -1.886 174.914 176.870 -0.116 0.000 1.179 208 L CA -2.137 52.645 54.840 -0.097 0.000 0.813 208 L CB 0.042 41.969 42.059 -0.220 0.000 1.110 208 L HN -0.096 nan 8.230 nan 0.000 0.466 209 P HA 0.177 nan 4.420 nan 0.000 0.274 209 P C -2.539 174.711 177.300 -0.084 0.000 1.260 209 P CA -0.907 62.156 63.100 -0.062 0.000 0.793 209 P CB -0.289 31.388 31.700 -0.038 0.000 1.048 210 P HA 0.201 nan 4.420 nan 0.000 0.276 210 P C -0.615 176.675 177.300 -0.016 0.000 1.252 210 P CA -0.180 62.903 63.100 -0.028 0.000 0.802 210 P CB 0.002 31.700 31.700 -0.003 0.000 1.035 211 A N -0.255 122.570 122.820 0.008 0.000 2.511 211 A HA -0.149 4.168 4.320 -0.004 0.000 0.297 211 A C 0.376 177.966 177.584 0.009 0.000 1.476 211 A CA 0.960 53.010 52.037 0.021 0.000 0.757 211 A CB -2.643 16.370 19.000 0.021 0.000 1.072 211 A HN 0.475 nan 8.150 nan 0.000 0.413 212 T N 0.977 115.525 114.554 -0.009 0.000 2.806 212 T HA 0.387 4.734 4.350 -0.004 0.000 0.290 212 T C 0.309 175.026 174.700 0.029 0.000 0.966 212 T CA -0.092 61.996 62.100 -0.019 0.000 1.060 212 T CB 1.175 69.986 68.868 -0.096 0.000 0.927 212 T HN 0.643 nan 8.240 nan 0.000 0.485 213 Q N 3.287 123.107 119.800 0.032 0.000 2.286 213 Q HA 0.250 4.588 4.340 -0.004 0.000 0.267 213 Q C -0.812 175.230 176.000 0.069 0.000 1.028 213 Q CA -0.310 55.524 55.803 0.052 0.000 0.901 213 Q CB 0.382 29.144 28.738 0.040 0.000 1.183 213 Q HN 0.435 nan 8.270 nan 0.000 0.392 214 V N 4.564 124.545 119.914 0.112 0.000 2.509 214 V HA 0.433 4.551 4.120 -0.004 0.000 0.284 214 V C -0.170 175.979 176.094 0.092 0.000 1.047 214 V CA -0.629 61.757 62.300 0.143 0.000 0.952 214 V CB 1.592 33.583 31.823 0.281 0.000 0.988 214 V HN 0.562 nan 8.190 nan 0.000 0.469 215 V N 5.689 125.635 119.914 0.055 0.000 2.623 215 V HA 0.493 4.610 4.120 -0.004 0.000 0.304 215 V C -0.536 175.560 176.094 0.003 0.000 1.054 215 V CA -0.457 61.858 62.300 0.026 0.000 0.882 215 V CB 1.870 33.693 31.823 -0.000 0.000 1.002 215 V HN 0.664 nan 8.190 nan 0.000 0.424 216 L N 5.815 127.054 121.223 0.027 0.000 2.313 216 L HA 0.679 5.016 4.340 -0.004 0.000 0.283 216 L C -0.845 176.040 176.870 0.025 0.000 1.013 216 L CA -0.422 54.430 54.840 0.019 0.000 0.816 216 L CB 1.969 44.056 42.059 0.048 0.000 1.236 216 L HN 0.486 nan 8.230 nan 0.000 0.419 217 I N 2.328 122.911 120.570 0.022 0.000 2.478 217 I HA 0.456 4.623 4.170 -0.004 0.000 0.287 217 I C -0.475 175.692 176.117 0.083 0.000 1.042 217 I CA 0.073 61.421 61.300 0.081 0.000 1.067 217 I CB 2.195 40.301 38.000 0.177 0.000 1.233 217 I HN 0.590 nan 8.210 nan 0.000 0.431 218 S N 3.364 119.119 115.700 0.092 0.000 2.570 218 S HA 0.658 5.126 4.470 -0.004 0.000 0.270 218 S C 0.435 175.107 174.600 0.120 0.000 1.149 218 S CA 0.102 58.376 58.200 0.123 0.000 0.837 218 S CB 1.814 65.087 63.200 0.122 0.000 1.124 218 S HN 0.655 nan 8.310 nan 0.000 0.465 219 A N 1.351 124.262 122.820 0.153 0.000 2.119 219 A HA 0.138 4.456 4.320 -0.004 0.000 0.216 219 A C 1.595 179.185 177.584 0.009 0.000 1.152 219 A CA 1.948 54.004 52.037 0.031 0.000 0.708 219 A CB -0.915 18.026 19.000 -0.099 0.000 0.805 219 A HN 0.951 nan 8.150 nan 0.000 0.460 220 T N -3.131 111.491 114.554 0.114 0.000 3.480 220 T HA 0.369 4.716 4.350 -0.004 0.000 0.229 220 T C 0.488 175.273 174.700 0.142 0.000 0.944 220 T CA 0.258 62.445 62.100 0.146 0.000 1.388 220 T CB -0.660 68.372 68.868 0.274 0.000 1.180 220 T HN 0.585 nan 8.240 nan 0.000 0.414 221 L N 1.972 123.273 121.223 0.130 0.000 3.634 221 L HA -0.075 4.263 4.340 -0.004 0.000 0.647 221 L C -2.507 174.425 176.870 0.104 0.000 1.199 221 L CA -0.839 54.051 54.840 0.084 0.000 1.027 221 L CB -1.793 40.289 42.059 0.038 0.000 1.511 221 L HN 0.337 nan 8.230 nan 0.000 0.855 222 P HA -0.052 nan 4.420 nan 0.000 0.270 222 P C 0.957 178.340 177.300 0.138 0.000 1.227 222 P CA -0.062 63.131 63.100 0.155 0.000 0.788 222 P CB 0.415 32.196 31.700 0.135 0.000 0.926 223 H N 1.978 121.110 119.070 0.104 0.000 2.395 223 H HA -0.117 4.437 4.556 -0.004 0.000 0.299 223 H C 1.490 176.881 175.328 0.105 0.000 1.070 223 H CA 1.998 58.122 56.048 0.127 0.000 1.356 223 H CB 0.137 29.997 29.762 0.163 0.000 1.401 223 H HN 0.578 nan 8.280 nan 0.000 0.524 224 E N 0.219 120.576 120.200 0.260 0.000 2.204 224 E HA -0.126 4.221 4.350 -0.004 0.000 0.195 224 E C 1.981 178.615 176.600 0.056 0.000 0.990 224 E CA 0.812 57.315 56.400 0.171 0.000 0.821 224 E CB -0.102 29.677 29.700 0.132 0.000 0.750 224 E HN 0.330 nan 8.360 nan 0.000 0.477 225 I N 1.348 121.932 120.570 0.022 0.000 2.286 225 I HA -0.162 4.005 4.170 -0.004 0.000 0.245 225 I C 2.493 178.532 176.117 -0.131 0.000 1.104 225 I CA 0.898 62.187 61.300 -0.019 0.000 1.397 225 I CB -0.803 37.203 38.000 0.010 0.000 1.072 225 I HN 0.207 nan 8.210 nan 0.000 0.417 226 L N 0.355 121.416 121.223 -0.271 0.000 2.265 226 L HA -0.176 4.161 4.340 -0.004 0.000 0.215 226 L C 2.307 178.835 176.870 -0.569 0.000 1.117 226 L CA 1.026 55.501 54.840 -0.609 0.000 0.782 226 L CB -0.374 41.023 42.059 -1.103 0.000 0.914 226 L HN 0.277 nan 8.230 nan 0.000 0.441 227 E N 0.060 120.126 120.200 -0.224 0.000 2.158 227 E HA -0.185 4.162 4.350 -0.004 0.000 0.191 227 E C 2.092 178.657 176.600 -0.057 0.000 0.982 227 E CA 1.208 57.604 56.400 -0.006 0.000 0.823 227 E CB -0.022 29.746 29.700 0.113 0.000 0.766 227 E HN 0.600 nan 8.360 nan 0.000 0.468 228 M N -0.376 119.167 119.600 -0.095 0.000 2.502 228 M HA 0.123 4.600 4.480 -0.004 0.000 0.243 228 M C 1.837 177.970 176.300 -0.278 0.000 1.130 228 M CA 0.927 56.166 55.300 -0.102 0.000 1.055 228 M CB -0.205 32.388 32.600 -0.012 0.000 1.457 228 M HN -0.136 nan 8.290 nan 0.000 0.488 229 T N -0.616 113.700 114.554 -0.395 0.000 2.929 229 T HA -0.157 4.190 4.350 -0.004 0.000 0.271 229 T C 1.670 175.954 174.700 -0.694 0.000 1.085 229 T CA 1.515 63.167 62.100 -0.748 0.000 1.125 229 T CB -1.092 67.482 68.868 -0.489 0.000 0.874 229 T HN 0.687 nan 8.240 nan 0.000 0.494 230 N N 1.853 120.331 118.700 -0.371 0.000 2.430 230 N HA -0.159 4.578 4.740 -0.004 0.000 0.186 230 N C 1.474 176.840 175.510 -0.240 0.000 1.032 230 N CA 0.778 53.684 53.050 -0.239 0.000 0.893 230 N CB -0.205 38.213 38.487 -0.115 0.000 0.957 230 N HN 0.332 nan 8.380 nan 0.000 0.442 231 K N 0.717 120.928 120.400 -0.315 0.000 2.031 231 K HA -0.049 4.269 4.320 -0.004 0.000 0.205 231 K C 1.844 178.380 176.600 -0.107 0.000 1.049 231 K CA 1.204 57.391 56.287 -0.166 0.000 0.939 231 K CB -0.376 32.086 32.500 -0.064 0.000 0.717 231 K HN 0.516 nan 8.250 nan 0.000 0.438 232 F N -1.070 118.804 119.950 -0.127 0.000 2.680 232 F HA 0.374 4.899 4.527 -0.003 0.000 0.290 232 F C 0.942 176.754 175.800 0.019 0.000 1.114 232 F CA -0.694 57.224 58.000 -0.138 0.000 1.333 232 F CB -0.310 38.450 39.000 -0.400 0.000 1.091 232 F HN -0.279 nan 8.300 nan 0.000 0.606 233 M N 2.076 121.527 119.600 -0.249 0.000 2.342 233 M HA 0.421 4.899 4.480 -0.004 0.000 0.332 233 M C -0.300 175.959 176.300 -0.069 0.000 1.166 233 M CA -0.613 54.638 55.300 -0.083 0.000 1.086 233 M CB 1.721 34.216 32.600 -0.175 0.000 1.541 233 M HN 0.188 nan 8.290 nan 0.000 0.462 234 T N -2.369 112.182 114.554 -0.006 0.000 2.824 234 T HA 0.304 4.652 4.350 -0.004 0.000 0.282 234 T C -0.426 174.272 174.700 -0.003 0.000 0.993 234 T CA -0.880 61.218 62.100 -0.003 0.000 0.967 234 T CB 1.243 70.125 68.868 0.024 0.000 0.960 234 T HN 0.806 nan 8.240 nan 0.000 0.441 235 D N 3.690 124.085 120.400 -0.008 0.000 3.126 235 D HA -0.112 4.525 4.640 -0.004 0.000 0.197 235 D C -1.958 174.341 176.300 -0.002 0.000 1.254 235 D CA 0.205 54.204 54.000 -0.002 0.000 0.785 235 D CB 0.011 40.816 40.800 0.008 0.000 0.861 235 D HN 0.482 nan 8.370 nan 0.000 0.392 236 P HA 0.210 nan 4.420 nan 0.000 0.277 236 P C 0.182 177.482 177.300 -0.001 0.000 1.240 236 P CA -0.698 62.393 63.100 -0.015 0.000 0.798 236 P CB 0.781 32.451 31.700 -0.050 0.000 0.979 237 I N 2.692 123.267 120.570 0.007 0.000 2.575 237 I HA 0.174 4.342 4.170 -0.004 0.000 0.285 237 I C 1.231 177.351 176.117 0.006 0.000 1.085 237 I CA -0.044 61.264 61.300 0.014 0.000 1.403 237 I CB 0.173 38.186 38.000 0.021 0.000 1.409 237 I HN 0.297 nan 8.210 nan 0.000 0.557 238 R N 6.721 127.229 120.500 0.013 0.000 2.534 238 R HA 0.655 4.993 4.340 -0.004 0.000 0.301 238 R C -0.949 175.362 176.300 0.019 0.000 0.961 238 R CA -0.732 55.372 56.100 0.006 0.000 0.871 238 R CB 2.252 32.560 30.300 0.014 0.000 1.170 238 R HN 0.492 nan 8.270 nan 0.000 0.446 239 I N 5.373 125.952 120.570 0.016 0.000 2.563 239 I HA 0.284 4.452 4.170 -0.004 0.000 0.276 239 I C -0.722 175.409 176.117 0.023 0.000 1.074 239 I CA -0.378 60.936 61.300 0.023 0.000 1.124 239 I CB 0.958 38.973 38.000 0.026 0.000 1.225 239 I HN 0.316 nan 8.210 nan 0.000 0.482 240 L N 5.514 126.754 121.223 0.029 0.000 2.330 240 L HA 0.720 5.058 4.340 -0.004 0.000 0.271 240 L C -0.456 176.436 176.870 0.036 0.000 1.013 240 L CA -1.190 53.670 54.840 0.034 0.000 0.816 240 L CB 2.422 44.509 42.059 0.047 0.000 1.287 240 L HN 0.118 nan 8.230 nan 0.000 0.435 241 V N 1.385 121.322 119.914 0.039 0.000 2.487 241 V HA 0.321 4.439 4.120 -0.004 0.000 0.298 241 V C -0.056 176.067 176.094 0.048 0.000 1.028 241 V CA -0.990 61.331 62.300 0.035 0.000 0.860 241 V CB 1.807 33.645 31.823 0.025 0.000 0.991 241 V HN 0.634 nan 8.190 nan 0.000 0.427 242 K N 3.488 123.911 120.400 0.038 0.000 2.295 242 K HA 0.189 4.506 4.320 -0.004 0.000 0.270 242 K C 1.370 177.996 176.600 0.045 0.000 1.011 242 K CA -0.401 55.906 56.287 0.033 0.000 0.953 242 K CB 0.975 33.482 32.500 0.012 0.000 0.956 242 K HN 0.704 nan 8.250 nan 0.000 0.477 243 R N 1.384 121.902 120.500 0.031 0.000 2.127 243 R HA -0.180 4.158 4.340 -0.004 0.000 0.238 243 R C 0.796 177.170 176.300 0.122 0.000 1.134 243 R CA 2.006 58.168 56.100 0.104 0.000 0.975 243 R CB -0.436 29.762 30.300 -0.169 0.000 0.865 243 R HN 0.662 nan 8.270 nan 0.000 0.447 244 D N 0.938 121.348 120.400 0.017 0.000 2.312 244 D HA -0.139 4.499 4.640 -0.004 0.000 0.211 244 D C 0.852 177.172 176.300 0.034 0.000 0.964 244 D CA 0.927 54.942 54.000 0.024 0.000 0.877 244 D CB -0.110 40.681 40.800 -0.015 0.000 0.924 244 D HN 0.548 nan 8.370 nan 0.000 0.515 245 E N -0.898 119.319 120.200 0.029 0.000 2.498 245 E HA 0.145 4.493 4.350 -0.004 0.000 0.203 245 E C 1.374 177.977 176.600 0.005 0.000 1.013 245 E CA -0.266 56.141 56.400 0.012 0.000 0.927 245 E CB 0.361 30.064 29.700 0.005 0.000 1.012 245 E HN 0.092 nan 8.360 nan 0.000 0.482 246 L N 1.127 122.363 121.223 0.022 0.000 2.270 246 L HA 0.040 4.377 4.340 -0.004 0.000 0.210 246 L C 0.924 177.743 176.870 -0.085 0.000 1.104 246 L CA 1.027 55.856 54.840 -0.019 0.000 0.804 246 L CB -0.134 41.935 42.059 0.017 0.000 0.937 246 L HN -0.048 nan 8.230 nan 0.000 0.450 247 T N -0.756 113.753 114.554 -0.076 0.000 2.918 247 T HA 0.295 4.643 4.350 -0.004 0.000 0.302 247 T C 0.229 174.893 174.700 -0.060 0.000 1.045 247 T CA -0.669 61.379 62.100 -0.088 0.000 1.114 247 T CB 0.572 69.416 68.868 -0.040 0.000 0.965 247 T HN 0.111 nan 8.240 nan 0.000 0.540 248 L N 2.459 123.643 121.223 -0.065 0.000 2.380 248 L HA 0.197 4.535 4.340 -0.004 0.000 0.273 248 L C 1.753 178.597 176.870 -0.043 0.000 1.138 248 L CA -0.354 54.453 54.840 -0.055 0.000 0.832 248 L CB 0.611 42.637 42.059 -0.055 0.000 1.124 248 L HN 0.859 nan 8.230 nan 0.000 0.454 249 E N 2.405 122.581 120.200 -0.040 0.000 2.268 249 E HA -0.123 4.225 4.350 -0.004 0.000 0.195 249 E C 1.809 178.390 176.600 -0.031 0.000 0.995 249 E CA 0.970 57.350 56.400 -0.033 0.000 0.836 249 E CB 0.108 29.790 29.700 -0.030 0.000 0.763 249 E HN 0.997 nan 8.360 nan 0.000 0.491 250 G N 1.301 110.081 108.800 -0.034 0.000 2.421 250 G HA2 -0.100 3.857 3.960 -0.004 0.000 0.217 250 G HA3 -0.100 3.857 3.960 -0.004 0.000 0.217 250 G C 0.864 175.754 174.900 -0.017 0.000 1.143 250 G CA 0.034 45.120 45.100 -0.023 0.000 0.784 250 G HN 0.068 nan 8.290 nan 0.000 0.541 251 I N 2.071 122.624 120.570 -0.028 0.000 2.291 251 I HA 0.202 4.369 4.170 -0.004 0.000 0.292 251 I C -0.434 175.641 176.117 -0.070 0.000 1.064 251 I CA -0.836 60.446 61.300 -0.030 0.000 1.269 251 I CB 1.248 39.229 38.000 -0.031 0.000 1.418 251 I HN -0.183 nan 8.210 nan 0.000 0.485 252 K N 6.381 126.728 120.400 -0.090 0.000 2.368 252 K HA 0.244 4.561 4.320 -0.004 0.000 0.282 252 K C -0.278 176.056 176.600 -0.442 0.000 1.035 252 K CA -0.050 56.078 56.287 -0.266 0.000 0.973 252 K CB 0.553 32.928 32.500 -0.208 0.000 0.957 252 K HN 0.528 nan 8.250 nan 0.000 0.474 253 Q N 1.976 121.429 119.800 -0.579 0.000 2.282 253 Q HA 0.571 4.908 4.340 -0.004 0.000 0.260 253 Q C -0.856 174.707 176.000 -0.728 0.000 0.964 253 Q CA -0.524 55.035 55.803 -0.407 0.000 0.880 253 Q CB 1.134 29.832 28.738 -0.067 0.000 1.286 253 Q HN 0.346 nan 8.270 nan 0.000 0.445 254 F N 1.064 121.093 119.950 0.131 0.000 2.664 254 F HA 0.628 5.152 4.527 -0.004 0.000 0.317 254 F C -0.686 175.237 175.800 0.205 0.000 1.108 254 F CA -1.143 56.913 58.000 0.093 0.000 0.957 254 F CB 1.245 40.252 39.000 0.012 0.000 1.365 254 F HN 0.496 nan 8.300 nan 0.000 0.475 255 F N -1.124 119.022 119.950 0.326 0.000 2.613 255 F HA 0.913 5.437 4.527 -0.004 0.000 0.314 255 F C -1.834 174.112 175.800 0.243 0.000 1.075 255 F CA -1.585 56.568 58.000 0.255 0.000 0.945 255 F CB 1.292 40.407 39.000 0.191 0.000 1.310 255 F HN 0.175 nan 8.300 nan 0.000 0.467 256 V N 2.543 122.774 119.914 0.529 0.000 2.376 256 V HA 0.685 4.803 4.120 -0.004 0.000 0.287 256 V C -0.043 176.317 176.094 0.443 0.000 1.015 256 V CA -0.837 61.683 62.300 0.365 0.000 0.834 256 V CB 0.945 32.935 31.823 0.278 0.000 1.001 256 V HN 1.146 nan 8.190 nan 0.000 0.428 257 A N 5.667 128.774 122.820 0.477 0.000 2.395 257 A HA 0.629 4.946 4.320 -0.004 0.000 0.286 257 A C 0.174 177.885 177.584 0.212 0.000 1.193 257 A CA -0.176 52.066 52.037 0.342 0.000 0.852 257 A CB 0.215 19.443 19.000 0.380 0.000 1.118 257 A HN 1.178 nan 8.150 nan 0.000 0.524 258 V N 0.825 120.824 119.914 0.141 0.000 3.234 258 V HA 0.543 4.661 4.120 -0.004 0.000 0.317 258 V C 0.782 176.851 176.094 -0.040 0.000 1.081 258 V CA -0.089 62.292 62.300 0.137 0.000 1.037 258 V CB 1.482 33.361 31.823 0.094 0.000 1.148 258 V HN 0.913 nan 8.190 nan 0.000 0.453 259 E N -0.190 119.810 120.200 -0.332 0.000 2.290 259 E HA 0.294 4.642 4.350 -0.004 0.000 0.199 259 E C 0.699 176.892 176.600 -0.679 0.000 0.912 259 E CA -0.194 55.827 56.400 -0.633 0.000 0.924 259 E CB 0.619 29.682 29.700 -1.061 0.000 0.901 259 E HN 0.731 nan 8.360 nan 0.000 0.487 260 R N -0.177 119.772 120.500 -0.919 0.000 2.854 260 R HA 0.160 4.498 4.340 -0.004 0.000 0.271 260 R C 0.318 176.489 176.300 -0.216 0.000 0.994 260 R CA -0.422 55.354 56.100 -0.540 0.000 0.945 260 R CB 1.200 31.129 30.300 -0.617 0.000 1.194 260 R HN -0.099 nan 8.270 nan 0.000 0.476 261 E N 1.604 121.753 120.200 -0.084 0.000 2.110 261 E HA -0.214 4.134 4.350 -0.004 0.000 0.193 261 E C 1.250 177.946 176.600 0.160 0.000 0.988 261 E CA 1.776 58.191 56.400 0.024 0.000 0.804 261 E CB 0.211 29.922 29.700 0.018 0.000 0.745 261 E HN 0.577 nan 8.360 nan 0.000 0.458 262 E N -0.621 119.712 120.200 0.221 0.000 2.489 262 E HA -0.105 4.242 4.350 -0.004 0.000 0.193 262 E C 0.909 177.788 176.600 0.465 0.000 1.057 262 E CA 0.141 56.772 56.400 0.385 0.000 0.866 262 E CB -0.764 29.141 29.700 0.342 0.000 0.916 262 E HN 0.358 nan 8.360 nan 0.000 0.500 263 W N 2.197 123.541 121.300 0.074 0.000 2.467 263 W HA 0.125 4.782 4.660 -0.004 0.000 0.275 263 W C 1.930 178.394 176.519 -0.092 0.000 1.239 263 W CA 0.571 57.919 57.345 0.006 0.000 1.266 263 W CB -0.192 29.247 29.460 -0.035 0.000 1.112 263 W HN 0.128 nan 8.180 nan 0.000 0.576 264 K N -0.720 119.729 120.400 0.081 0.000 2.103 264 K HA -0.225 4.093 4.320 -0.004 0.000 0.207 264 K C 1.986 178.572 176.600 -0.024 0.000 1.048 264 K CA 1.655 57.757 56.287 -0.309 0.000 0.930 264 K CB -0.855 31.309 32.500 -0.561 0.000 0.716 264 K HN 0.053 nan 8.250 nan 0.000 0.444 265 F N 2.673 122.741 119.950 0.197 0.000 2.102 265 F HA -0.220 4.304 4.527 -0.004 0.000 0.298 265 F C 1.639 177.474 175.800 0.058 0.000 1.105 265 F CA 1.655 59.790 58.000 0.225 0.000 1.239 265 F CB -0.146 38.978 39.000 0.206 0.000 0.991 265 F HN 0.009 nan 8.300 nan 0.000 0.474 266 D N -0.423 120.018 120.400 0.068 0.000 2.104 266 D HA -0.175 4.463 4.640 -0.004 0.000 0.194 266 D C 2.298 178.498 176.300 -0.166 0.000 0.994 266 D CA 2.146 56.100 54.000 -0.077 0.000 0.830 266 D CB -0.967 39.787 40.800 -0.077 0.000 0.959 266 D HN 0.266 nan 8.370 nan 0.000 0.452 267 T N 1.151 115.591 114.554 -0.190 0.000 2.737 267 T HA -0.172 4.175 4.350 -0.004 0.000 0.269 267 T C 1.881 176.524 174.700 -0.095 0.000 1.040 267 T CA 0.586 62.558 62.100 -0.213 0.000 1.142 267 T CB -0.341 68.228 68.868 -0.499 0.000 0.861 267 T HN 0.030 nan 8.240 nan 0.000 0.456 268 L N 0.636 121.808 121.223 -0.085 0.000 2.131 268 L HA -0.010 4.327 4.340 -0.004 0.000 0.210 268 L C 2.348 179.100 176.870 -0.197 0.000 1.092 268 L CA 1.310 56.156 54.840 0.011 0.000 0.759 268 L CB -0.688 41.385 42.059 0.023 0.000 0.903 268 L HN 0.345 nan 8.230 nan 0.000 0.435 269 C N -0.875 118.209 119.300 -0.361 0.000 2.475 269 C HA -0.045 4.413 4.460 -0.004 0.000 0.279 269 C C 2.284 177.261 174.990 -0.021 0.000 1.322 269 C CA 0.203 59.019 59.018 -0.337 0.000 1.734 269 C CB -0.869 26.708 27.740 -0.271 0.000 2.005 269 C HN 0.516 nan 8.230 nan 0.000 0.495 270 D N 1.413 121.796 120.400 -0.029 0.000 2.116 270 D HA -0.128 4.510 4.640 -0.004 0.000 0.193 270 D C 1.956 178.284 176.300 0.047 0.000 0.998 270 D CA 1.267 55.275 54.000 0.014 0.000 0.836 270 D CB -0.483 40.306 40.800 -0.019 0.000 0.951 270 D HN 0.421 nan 8.370 nan 0.000 0.449 271 L N -0.531 120.721 121.223 0.049 0.000 2.217 271 L HA -0.141 4.197 4.340 -0.004 0.000 0.211 271 L C 2.237 179.144 176.870 0.062 0.000 1.107 271 L CA 0.404 55.282 54.840 0.062 0.000 0.783 271 L CB -0.379 41.742 42.059 0.102 0.000 0.919 271 L HN 0.043 nan 8.230 nan 0.000 0.442 272 Y N 1.736 122.010 120.300 -0.044 0.000 2.132 272 Y HA -0.406 4.142 4.550 -0.004 0.000 0.280 272 Y C 2.243 178.169 175.900 0.044 0.000 1.193 272 Y CA 2.085 60.169 58.100 -0.026 0.000 1.157 272 Y CB -0.238 38.215 38.460 -0.011 0.000 0.966 272 Y HN 0.367 nan 8.280 nan 0.000 0.511 273 D N -1.188 119.284 120.400 0.120 0.000 2.097 273 D HA -0.169 4.469 4.640 -0.004 0.000 0.195 273 D C 2.169 178.434 176.300 -0.058 0.000 0.989 273 D CA 2.195 56.223 54.000 0.047 0.000 0.827 273 D CB -1.095 39.759 40.800 0.091 0.000 0.966 273 D HN 0.551 nan 8.370 nan 0.000 0.456 274 T N -1.129 113.401 114.554 -0.040 0.000 3.118 274 T HA 0.075 4.423 4.350 -0.004 0.000 0.260 274 T C 2.182 176.837 174.700 -0.076 0.000 1.139 274 T CA 0.092 62.165 62.100 -0.045 0.000 1.085 274 T CB -0.365 68.491 68.868 -0.019 0.000 0.934 274 T HN 0.093 nan 8.240 nan 0.000 0.518 275 L N 1.852 122.991 121.223 -0.139 0.000 2.093 275 L HA 0.016 4.354 4.340 -0.004 0.000 0.208 275 L C 2.852 179.612 176.870 -0.183 0.000 1.085 275 L CA 1.626 56.367 54.840 -0.165 0.000 0.755 275 L CB -0.928 40.983 42.059 -0.247 0.000 0.904 275 L HN 0.489 nan 8.230 nan 0.000 0.435 276 T N -3.353 111.048 114.554 -0.255 0.000 3.235 276 T HA 0.213 4.561 4.350 -0.004 0.000 0.251 276 T C 1.455 176.089 174.700 -0.110 0.000 1.060 276 T CA -0.182 61.796 62.100 -0.204 0.000 0.949 276 T CB -0.320 68.384 68.868 -0.273 0.000 1.020 276 T HN 0.204 nan 8.240 nan 0.000 0.564 277 I N 1.817 122.338 120.570 -0.083 0.000 2.676 277 I HA -0.003 4.164 4.170 -0.004 0.000 0.259 277 I C 2.225 178.315 176.117 -0.044 0.000 1.194 277 I CA 1.115 62.386 61.300 -0.049 0.000 1.473 277 I CB -0.711 37.269 38.000 -0.033 0.000 1.096 277 I HN 0.523 nan 8.210 nan 0.000 0.443 278 T N -2.604 111.920 114.554 -0.051 0.000 2.977 278 T HA 0.326 4.673 4.350 -0.004 0.000 0.152 278 T C 0.259 174.913 174.700 -0.076 0.000 0.867 278 T CA -0.464 61.604 62.100 -0.054 0.000 0.917 278 T CB 0.955 69.801 68.868 -0.036 0.000 2.051 278 T HN 0.081 nan 8.240 nan 0.000 0.350 279 Q N 0.015 119.774 119.800 -0.068 0.000 2.416 279 Q HA 0.746 5.084 4.340 -0.004 0.000 0.281 279 Q C -1.714 174.290 176.000 0.008 0.000 1.067 279 Q CA -1.176 54.586 55.803 -0.069 0.000 0.809 279 Q CB 2.738 31.349 28.738 -0.211 0.000 1.418 279 Q HN 0.913 nan 8.270 nan 0.000 0.411 280 A N 0.978 123.833 122.820 0.059 0.000 2.498 280 A HA 0.831 5.149 4.320 -0.004 0.000 0.298 280 A C -1.359 176.215 177.584 -0.017 0.000 1.075 280 A CA -0.524 51.526 52.037 0.022 0.000 0.714 280 A CB 1.829 20.803 19.000 -0.043 0.000 1.299 280 A HN 0.346 nan 8.150 nan 0.000 0.407 281 V N 2.005 121.843 119.914 -0.126 0.000 2.531 281 V HA 0.448 4.565 4.120 -0.004 0.000 0.301 281 V C -0.765 175.095 176.094 -0.390 0.000 1.034 281 V CA -0.129 61.925 62.300 -0.410 0.000 0.865 281 V CB 1.428 32.924 31.823 -0.546 0.000 0.995 281 V HN 0.704 nan 8.190 nan 0.000 0.424 282 I N 5.049 125.349 120.570 -0.449 0.000 2.362 282 I HA 0.480 4.647 4.170 -0.004 0.000 0.289 282 I C -0.854 175.069 176.117 -0.323 0.000 0.994 282 I CA -0.192 60.951 61.300 -0.262 0.000 1.158 282 I CB 1.337 39.253 38.000 -0.140 0.000 1.315 282 I HN 0.377 nan 8.210 nan 0.000 0.451 283 F N 4.733 124.677 119.950 -0.010 0.000 2.422 283 F HA 0.550 5.075 4.527 -0.004 0.000 0.333 283 F C 0.230 176.082 175.800 0.086 0.000 1.095 283 F CA -0.338 57.680 58.000 0.029 0.000 1.038 283 F CB 1.485 40.511 39.000 0.044 0.000 1.156 283 F HN 0.363 nan 8.300 nan 0.000 0.483 284 C N 2.368 121.843 119.300 0.290 0.000 2.898 284 C HA 0.285 4.742 4.460 -0.004 0.000 0.304 284 C C 1.176 176.282 174.990 0.194 0.000 1.237 284 C CA -0.888 58.266 59.018 0.226 0.000 1.529 284 C CB 1.932 29.752 27.740 0.133 0.000 2.021 284 C HN 0.853 nan 8.230 nan 0.000 0.474 285 N N 0.472 119.271 118.700 0.165 0.000 2.354 285 N HA -0.007 4.730 4.740 -0.004 0.000 0.179 285 N C 0.608 176.168 175.510 0.083 0.000 1.021 285 N CA 0.931 54.053 53.050 0.120 0.000 0.887 285 N CB 0.096 38.644 38.487 0.102 0.000 0.974 285 N HN 0.906 nan 8.380 nan 0.000 0.437 286 T N -3.305 111.287 114.554 0.064 0.000 2.907 286 T HA 0.404 4.751 4.350 -0.004 0.000 0.292 286 T C 0.761 175.440 174.700 -0.035 0.000 1.043 286 T CA -0.855 61.255 62.100 0.018 0.000 1.003 286 T CB 2.452 71.322 68.868 0.003 0.000 1.084 286 T HN -0.199 nan 8.240 nan 0.000 0.483 287 K N 0.349 120.688 120.400 -0.102 0.000 2.026 287 K HA -0.092 4.225 4.320 -0.004 0.000 0.208 287 K C 2.408 178.823 176.600 -0.309 0.000 1.048 287 K CA 1.161 57.250 56.287 -0.331 0.000 0.929 287 K CB -0.150 32.157 32.500 -0.322 0.000 0.713 287 K HN 0.576 nan 8.250 nan 0.000 0.439 288 R N 1.626 122.043 120.500 -0.139 0.000 2.120 288 R HA -0.164 4.174 4.340 -0.004 0.000 0.234 288 R C 2.100 178.408 176.300 0.013 0.000 1.123 288 R CA 1.588 57.654 56.100 -0.057 0.000 0.975 288 R CB 0.036 30.318 30.300 -0.031 0.000 0.866 288 R HN 0.050 nan 8.270 nan 0.000 0.446 289 K N -0.200 120.213 120.400 0.021 0.000 2.076 289 K HA -0.034 4.284 4.320 -0.004 0.000 0.204 289 K C 1.853 178.542 176.600 0.147 0.000 1.051 289 K CA 0.929 57.292 56.287 0.127 0.000 0.949 289 K CB 0.148 32.712 32.500 0.106 0.000 0.726 289 K HN 0.004 nan 8.250 nan 0.000 0.443 290 V N 2.174 122.102 119.914 0.023 0.000 2.380 290 V HA -0.289 3.828 4.120 -0.004 0.000 0.251 290 V C 1.610 177.711 176.094 0.012 0.000 1.063 290 V CA 2.141 64.435 62.300 -0.011 0.000 1.055 290 V CB -0.473 31.323 31.823 -0.045 0.000 0.657 290 V HN 0.406 nan 8.190 nan 0.000 0.455 291 D N -1.465 118.948 120.400 0.022 0.000 2.084 291 D HA -0.196 4.441 4.640 -0.004 0.000 0.196 291 D C 1.665 178.018 176.300 0.087 0.000 0.985 291 D CA 1.378 55.416 54.000 0.063 0.000 0.826 291 D CB -0.373 40.469 40.800 0.071 0.000 0.978 291 D HN 0.642 nan 8.370 nan 0.000 0.456 292 W N 1.475 122.746 121.300 -0.048 0.000 2.318 292 W HA -0.221 4.436 4.660 -0.005 0.000 0.313 292 W C 2.027 178.510 176.519 -0.059 0.000 1.221 292 W CA 1.214 58.529 57.345 -0.050 0.000 1.266 292 W CB -0.560 28.870 29.460 -0.050 0.000 1.150 292 W HN 0.003 nan 8.180 nan 0.000 0.496 293 L N 0.680 121.813 121.223 -0.150 0.000 2.056 293 L HA -0.114 4.223 4.340 -0.004 0.000 0.207 293 L C 2.390 179.106 176.870 -0.257 0.000 1.078 293 L CA 2.789 57.389 54.840 -0.400 0.000 0.749 293 L CB -1.247 40.663 42.059 -0.247 0.000 0.901 293 L HN -0.007 nan 8.230 nan 0.000 0.433 294 T N -0.975 113.496 114.554 -0.139 0.000 2.737 294 T HA -0.197 4.151 4.350 -0.004 0.000 0.265 294 T C 1.640 176.289 174.700 -0.085 0.000 1.038 294 T CA 1.362 63.413 62.100 -0.081 0.000 1.144 294 T CB -0.255 68.592 68.868 -0.035 0.000 0.866 294 T HN 0.394 nan 8.240 nan 0.000 0.434 295 E N 1.929 122.064 120.200 -0.108 0.000 2.033 295 E HA -0.188 4.159 4.350 -0.004 0.000 0.199 295 E C 2.143 178.644 176.600 -0.165 0.000 1.011 295 E CA 1.690 58.026 56.400 -0.107 0.000 0.815 295 E CB -0.300 29.348 29.700 -0.087 0.000 0.755 295 E HN 0.413 nan 8.360 nan 0.000 0.451 296 K N -0.861 119.327 120.400 -0.353 0.000 2.147 296 K HA -0.131 4.186 4.320 -0.004 0.000 0.205 296 K C 2.125 178.667 176.600 -0.097 0.000 1.049 296 K CA 1.508 57.532 56.287 -0.437 0.000 0.936 296 K CB -0.075 31.789 32.500 -1.059 0.000 0.722 296 K HN 0.236 nan 8.250 nan 0.000 0.446 297 M N 0.226 119.842 119.600 0.027 0.000 2.077 297 M HA -0.133 4.344 4.480 -0.004 0.000 0.261 297 M C 2.069 178.476 176.300 0.179 0.000 1.070 297 M CA 1.618 57.024 55.300 0.178 0.000 1.125 297 M CB -0.730 31.893 32.600 0.038 0.000 1.339 297 M HN 0.118 nan 8.290 nan 0.000 0.409 298 R N 0.020 120.562 120.500 0.070 0.000 2.081 298 R HA -0.126 4.211 4.340 -0.004 0.000 0.235 298 R C 2.010 178.326 176.300 0.026 0.000 1.131 298 R CA 1.171 57.298 56.100 0.045 0.000 0.960 298 R CB -0.297 30.012 30.300 0.015 0.000 0.856 298 R HN 0.500 nan 8.270 nan 0.000 0.436 299 E N 0.206 120.414 120.200 0.013 0.000 2.267 299 E HA -0.158 4.190 4.350 -0.004 0.000 0.197 299 E C 1.198 177.812 176.600 0.023 0.000 0.998 299 E CA 1.067 57.467 56.400 0.000 0.000 0.830 299 E CB 0.035 29.717 29.700 -0.030 0.000 0.751 299 E HN 0.348 nan 8.360 nan 0.000 0.491 300 A N 1.067 123.945 122.820 0.097 0.000 2.337 300 A HA 0.055 4.373 4.320 -0.004 0.000 0.227 300 A C 0.616 178.143 177.584 -0.096 0.000 1.259 300 A CA 0.146 52.254 52.037 0.119 0.000 0.870 300 A CB -0.099 19.141 19.000 0.401 0.000 0.927 300 A HN 0.293 nan 8.150 nan 0.000 0.497 301 N N -2.065 116.558 118.700 -0.128 0.000 2.815 301 N HA -0.173 4.564 4.740 -0.004 0.000 0.249 301 N C -1.149 174.069 175.510 -0.486 0.000 1.114 301 N CA 0.650 53.539 53.050 -0.269 0.000 0.717 301 N CB -2.261 36.047 38.487 -0.298 0.000 1.074 301 N HN 0.322 nan 8.380 nan 0.000 0.555 302 F N 0.194 120.024 119.950 -0.201 0.000 2.458 302 F HA 0.416 4.940 4.527 -0.004 0.000 0.336 302 F C 0.678 176.376 175.800 -0.171 0.000 1.114 302 F CA -0.439 57.341 58.000 -0.366 0.000 0.987 302 F CB 1.583 40.266 39.000 -0.528 0.000 1.130 302 F HN -0.104 nan 8.300 nan 0.000 0.458 303 T N 3.482 118.103 114.554 0.113 0.000 2.727 303 T HA 0.587 4.934 4.350 -0.004 0.000 0.298 303 T C -0.219 174.615 174.700 0.224 0.000 0.942 303 T CA -0.610 61.580 62.100 0.150 0.000 0.997 303 T CB 0.320 69.269 68.868 0.136 0.000 0.917 303 T HN 0.475 nan 8.240 nan 0.000 0.487 304 V N 0.051 120.048 119.914 0.139 0.000 3.130 304 V HA 0.997 5.114 4.120 -0.004 0.000 0.310 304 V C -0.299 175.820 176.094 0.043 0.000 1.158 304 V CA -1.139 61.224 62.300 0.106 0.000 1.029 304 V CB 1.963 33.832 31.823 0.077 0.000 1.057 304 V HN 0.917 nan 8.190 nan 0.000 0.436 305 S N 0.859 116.560 115.700 0.001 0.000 2.667 305 S HA 0.991 5.459 4.470 -0.004 0.000 0.292 305 S C -0.370 174.167 174.600 -0.105 0.000 1.126 305 S CA 0.074 58.255 58.200 -0.031 0.000 0.881 305 S CB 1.862 65.057 63.200 -0.008 0.000 1.132 305 S HN 2.535 nan 8.310 nan 0.000 0.492 306 S N 0.464 116.107 115.700 -0.095 0.000 2.625 306 S HA 0.831 5.299 4.470 -0.004 0.000 0.271 306 S C -0.940 173.615 174.600 -0.075 0.000 1.161 306 S CA -0.801 57.336 58.200 -0.105 0.000 0.820 306 S CB 1.445 64.626 63.200 -0.031 0.000 1.137 306 S HN 1.684 nan 8.310 nan 0.000 0.470 307 M N 1.829 121.412 119.600 -0.028 0.000 2.484 307 M HA 0.514 4.992 4.480 -0.004 0.000 0.292 307 M C -2.212 174.163 176.300 0.124 0.000 1.123 307 M CA -0.223 55.067 55.300 -0.017 0.000 0.910 307 M CB 1.786 34.359 32.600 -0.046 0.000 1.782 307 M HN 1.223 nan 8.290 nan 0.000 0.512 308 H N 1.130 120.223 119.070 0.039 0.000 2.950 308 H HA 0.374 4.928 4.556 -0.003 0.000 0.307 308 H C -0.763 174.604 175.328 0.065 0.000 1.403 308 H CA -0.424 55.663 56.048 0.065 0.000 1.145 308 H CB 1.336 31.131 29.762 0.055 0.000 1.844 308 H HN 0.870 nan 8.280 nan 0.000 0.515 309 G N -0.085 108.824 108.800 0.183 0.000 3.414 309 G HA2 0.059 4.016 3.960 -0.004 0.000 0.258 309 G HA3 0.059 4.016 3.960 -0.004 0.000 0.258 309 G C -0.252 174.713 174.900 0.107 0.000 1.348 309 G CA 0.015 45.176 45.100 0.100 0.000 1.319 309 G HN 0.516 nan 8.290 nan 0.000 0.555 310 D N -0.042 120.424 120.400 0.111 0.000 2.441 310 D HA 0.171 4.808 4.640 -0.004 0.000 0.210 310 D C 1.297 177.581 176.300 -0.026 0.000 1.102 310 D CA 0.058 54.118 54.000 0.100 0.000 0.840 310 D CB 0.376 41.330 40.800 0.256 0.000 0.990 310 D HN 0.295 nan 8.370 nan 0.000 0.505 311 M N 1.571 121.071 119.600 -0.167 0.000 2.342 311 M HA 0.332 4.810 4.480 -0.004 0.000 0.332 311 M C -2.152 174.109 176.300 -0.065 0.000 1.166 311 M CA -1.675 53.536 55.300 -0.148 0.000 1.086 311 M CB 0.778 33.228 32.600 -0.249 0.000 1.541 311 M HN -0.273 nan 8.290 nan 0.000 0.462 312 P HA -0.011 nan 4.420 nan 0.000 0.269 312 P C -0.069 177.223 177.300 -0.014 0.000 1.209 312 P CA -0.064 63.026 63.100 -0.016 0.000 0.776 312 P CB 0.604 32.299 31.700 -0.008 0.000 0.876 313 Q N 2.465 122.264 119.800 -0.002 0.000 2.112 313 Q HA -0.224 4.114 4.340 -0.004 0.000 0.206 313 Q C 2.392 178.395 176.000 0.006 0.000 0.987 313 Q CA 2.800 58.605 55.803 0.004 0.000 0.858 313 Q CB -0.981 27.762 28.738 0.010 0.000 0.905 313 Q HN 0.644 nan 8.270 nan 0.000 0.420 314 K N 1.345 121.748 120.400 0.005 0.000 2.144 314 K HA -0.227 4.090 4.320 -0.004 0.000 0.209 314 K C 1.644 178.248 176.600 0.007 0.000 1.047 314 K CA 1.929 58.220 56.287 0.007 0.000 0.927 314 K CB -0.643 31.861 32.500 0.005 0.000 0.716 314 K HN 0.444 nan 8.250 nan 0.000 0.454 315 E N -0.927 119.272 120.200 -0.001 0.000 2.318 315 E HA -0.018 4.330 4.350 -0.004 0.000 0.193 315 E C 2.275 178.874 176.600 -0.002 0.000 0.998 315 E CA -0.024 56.373 56.400 -0.005 0.000 0.859 315 E CB 0.170 29.857 29.700 -0.021 0.000 0.812 315 E HN 0.598 nan 8.360 nan 0.000 0.492 316 R N 0.959 121.459 120.500 -0.000 0.000 2.064 316 R HA -0.125 4.213 4.340 -0.004 0.000 0.228 316 R C 2.441 178.769 176.300 0.046 0.000 1.144 316 R CA 1.745 57.856 56.100 0.018 0.000 0.932 316 R CB -0.365 29.947 30.300 0.021 0.000 0.833 316 R HN 0.234 nan 8.270 nan 0.000 0.429 317 E N 0.548 120.773 120.200 0.041 0.000 2.265 317 E HA -0.177 4.170 4.350 -0.004 0.000 0.196 317 E C 1.784 178.417 176.600 0.054 0.000 0.996 317 E CA 1.440 57.870 56.400 0.050 0.000 0.832 317 E CB -0.188 29.532 29.700 0.034 0.000 0.756 317 E HN 0.140 nan 8.360 nan 0.000 0.491 318 S N 0.441 116.165 115.700 0.041 0.000 2.383 318 S HA -0.068 4.400 4.470 -0.004 0.000 0.227 318 S C 1.904 176.538 174.600 0.057 0.000 1.026 318 S CA 0.755 58.980 58.200 0.041 0.000 0.981 318 S CB -0.071 63.145 63.200 0.026 0.000 0.818 318 S HN 0.277 nan 8.310 nan 0.000 0.472 319 I N 1.443 122.048 120.570 0.059 0.000 2.876 319 I HA 0.025 4.192 4.170 -0.004 0.000 0.264 319 I C 2.182 178.383 176.117 0.140 0.000 1.204 319 I CA 0.659 62.001 61.300 0.071 0.000 1.485 319 I CB -1.126 36.887 38.000 0.021 0.000 1.103 319 I HN 0.380 nan 8.210 nan 0.000 0.446 320 M N 1.012 120.707 119.600 0.158 0.000 2.064 320 M HA -0.156 4.322 4.480 -0.004 0.000 0.260 320 M C 2.231 178.654 176.300 0.206 0.000 1.073 320 M CA 1.633 57.074 55.300 0.235 0.000 1.124 320 M CB -1.060 31.655 32.600 0.191 0.000 1.326 320 M HN 0.143 nan 8.290 nan 0.000 0.410 321 K N 0.163 120.640 120.400 0.129 0.000 2.044 321 K HA -0.194 4.124 4.320 -0.004 0.000 0.210 321 K C 1.954 178.611 176.600 0.095 0.000 1.049 321 K CA 1.531 57.874 56.287 0.094 0.000 0.927 321 K CB -0.245 32.292 32.500 0.062 0.000 0.713 321 K HN 0.376 nan 8.250 nan 0.000 0.443 322 E N -0.000 120.262 120.200 0.103 0.000 2.055 322 E HA -0.256 4.091 4.350 -0.004 0.000 0.209 322 E C 1.896 178.577 176.600 0.135 0.000 1.036 322 E CA 1.858 58.321 56.400 0.105 0.000 0.849 322 E CB -0.235 29.530 29.700 0.110 0.000 0.767 322 E HN 0.234 nan 8.360 nan 0.000 0.461 323 F N 1.234 121.203 119.950 0.032 0.000 2.186 323 F HA -0.095 4.429 4.527 -0.005 0.000 0.299 323 F C 2.294 178.125 175.800 0.052 0.000 1.090 323 F CA 1.337 59.352 58.000 0.026 0.000 1.307 323 F CB 0.040 39.051 39.000 0.018 0.000 1.019 323 F HN -0.133 nan 8.300 nan 0.000 0.489 324 R N -0.070 120.473 120.500 0.071 0.000 2.062 324 R HA -0.132 4.205 4.340 -0.004 0.000 0.231 324 R C 2.498 178.753 176.300 -0.075 0.000 1.136 324 R CA 1.741 57.835 56.100 -0.009 0.000 0.948 324 R CB -0.912 29.440 30.300 0.086 0.000 0.845 324 R HN 0.399 nan 8.270 nan 0.000 0.430 325 S N -0.566 115.116 115.700 -0.030 0.000 2.469 325 S HA -0.022 4.446 4.470 -0.004 0.000 0.238 325 S C 1.536 176.095 174.600 -0.067 0.000 0.998 325 S CA 0.892 59.071 58.200 -0.034 0.000 0.957 325 S CB 0.043 63.239 63.200 -0.006 0.000 0.764 325 S HN 0.610 nan 8.310 nan 0.000 0.514 326 G N 0.237 108.966 108.800 -0.118 0.000 2.175 326 G HA2 -0.176 3.781 3.960 -0.004 0.000 0.244 326 G HA3 -0.176 3.781 3.960 -0.004 0.000 0.244 326 G C 0.924 175.781 174.900 -0.071 0.000 0.982 326 G CA 0.305 45.323 45.100 -0.137 0.000 0.641 326 G HN 1.134 nan 8.290 nan 0.000 0.527 327 A N -0.127 122.676 122.820 -0.029 0.000 1.873 327 A HA 0.476 4.794 4.320 -0.004 0.000 0.215 327 A C 1.687 179.289 177.584 0.030 0.000 1.186 327 A CA 2.215 54.255 52.037 0.006 0.000 0.616 327 A CB -0.238 18.774 19.000 0.021 0.000 0.823 327 A HN 1.280 nan 8.150 nan 0.000 0.442 328 S N -1.733 114.006 115.700 0.064 0.000 2.499 328 S HA 0.517 4.985 4.470 -0.004 0.000 0.279 328 S C 0.839 175.513 174.600 0.124 0.000 1.219 328 S CA -0.580 57.699 58.200 0.131 0.000 1.062 328 S CB 1.222 64.549 63.200 0.213 0.000 0.978 328 S HN 0.480 nan 8.310 nan 0.000 0.489 329 R N 2.946 123.516 120.500 0.116 0.000 2.225 329 R HA 0.352 4.689 4.340 -0.004 0.000 0.194 329 R C -0.638 175.743 176.300 0.135 0.000 0.949 329 R CA 0.408 56.533 56.100 0.042 0.000 1.088 329 R CB 0.455 30.754 30.300 -0.002 0.000 1.106 329 R HN 0.506 nan 8.270 nan 0.000 0.566 330 V N 2.560 122.557 119.914 0.138 0.000 2.409 330 V HA 0.359 4.477 4.120 -0.004 0.000 0.291 330 V C -1.014 175.065 176.094 -0.025 0.000 1.020 330 V CA -0.879 61.462 62.300 0.068 0.000 0.848 330 V CB 1.550 33.385 31.823 0.019 0.000 0.990 330 V HN 0.087 nan 8.190 nan 0.000 0.430 331 L N 6.800 127.870 121.223 -0.255 0.000 2.346 331 L HA 0.714 5.052 4.340 -0.004 0.000 0.276 331 L C -0.648 175.901 176.870 -0.535 0.000 1.006 331 L CA 0.027 54.512 54.840 -0.592 0.000 0.817 331 L CB 1.483 42.686 42.059 -1.426 0.000 1.272 331 L HN 0.553 nan 8.230 nan 0.000 0.421 332 I N 3.915 124.241 120.570 -0.406 0.000 2.412 332 I HA 0.655 4.822 4.170 -0.004 0.000 0.296 332 I C 0.050 175.969 176.117 -0.330 0.000 0.987 332 I CA -0.276 60.825 61.300 -0.332 0.000 1.180 332 I CB 1.765 39.652 38.000 -0.188 0.000 1.340 332 I HN 0.693 nan 8.210 nan 0.000 0.455 333 S N 2.607 118.116 115.700 -0.318 0.000 2.643 333 S HA 0.588 5.056 4.470 -0.004 0.000 0.270 333 S C -0.416 174.211 174.600 0.045 0.000 1.166 333 S CA -0.524 57.581 58.200 -0.158 0.000 0.815 333 S CB 1.730 64.763 63.200 -0.277 0.000 1.139 333 S HN 0.757 nan 8.310 nan 0.000 0.472 334 T N -0.274 114.385 114.554 0.174 0.000 2.852 334 T HA 0.400 4.748 4.350 -0.004 0.000 0.281 334 T C 0.647 175.578 174.700 0.384 0.000 0.993 334 T CA -0.289 61.959 62.100 0.246 0.000 0.933 334 T CB -0.019 68.961 68.868 0.186 0.000 1.187 334 T HN 0.518 nan 8.240 nan 0.000 0.559 335 D N -0.217 120.358 120.400 0.292 0.000 2.228 335 D HA -0.129 4.508 4.640 -0.004 0.000 0.203 335 D C 2.098 178.547 176.300 0.248 0.000 0.988 335 D CA 0.723 54.862 54.000 0.232 0.000 0.864 335 D CB -0.286 40.584 40.800 0.117 0.000 0.928 335 D HN 0.359 nan 8.370 nan 0.000 0.469 336 V N -0.478 119.583 119.914 0.244 0.000 2.363 336 V HA -0.253 3.864 4.120 -0.004 0.000 0.254 336 V C 1.624 177.858 176.094 0.234 0.000 1.074 336 V CA 1.720 64.146 62.300 0.209 0.000 1.069 336 V CB -0.387 31.559 31.823 0.205 0.000 0.659 336 V HN 0.349 nan 8.190 nan 0.000 0.455 337 W N -0.832 120.588 121.300 0.201 0.000 3.256 337 W HA 0.372 5.029 4.660 -0.005 0.000 0.269 337 W C 2.074 178.801 176.519 0.347 0.000 1.310 337 W CA 0.523 58.002 57.345 0.224 0.000 1.673 337 W CB -0.105 29.432 29.460 0.128 0.000 1.115 337 W HN 0.285 nan 8.180 nan 0.000 0.686 338 A N 0.136 123.213 122.820 0.429 0.000 2.066 338 A HA 0.059 4.377 4.320 -0.004 0.000 0.218 338 A C 1.123 178.763 177.584 0.093 0.000 1.157 338 A CA 0.757 52.891 52.037 0.162 0.000 0.670 338 A CB -0.178 18.776 19.000 -0.076 0.000 0.804 338 A HN 0.137 nan 8.150 nan 0.000 0.453 339 R N -2.295 118.210 120.500 0.008 0.000 2.494 339 R HA 0.481 4.819 4.340 -0.004 0.000 0.305 339 R C 1.008 177.263 176.300 -0.074 0.000 0.959 339 R CA 0.250 56.318 56.100 -0.053 0.000 0.864 339 R CB 1.391 31.579 30.300 -0.186 0.000 1.159 339 R HN 0.435 nan 8.270 nan 0.000 0.446 340 G N 2.386 111.179 108.800 -0.011 0.000 2.396 340 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.242 340 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.242 340 G C 0.192 175.032 174.900 -0.100 0.000 1.069 340 G CA -0.221 44.859 45.100 -0.034 0.000 0.633 340 G HN 0.430 nan 8.290 nan 0.000 0.517 341 L N 1.658 122.724 121.223 -0.261 0.000 2.462 341 L HA 0.398 4.735 4.340 -0.004 0.000 0.272 341 L C 0.019 176.773 176.870 -0.193 0.000 1.166 341 L CA -0.008 54.590 54.840 -0.404 0.000 0.880 341 L CB 0.775 42.190 42.059 -1.073 0.000 1.142 341 L HN 0.296 nan 8.230 nan 0.000 0.473 342 D N 3.436 123.802 120.400 -0.057 0.000 2.427 342 D HA 0.378 5.016 4.640 -0.004 0.000 0.226 342 D C -0.970 175.402 176.300 0.119 0.000 1.076 342 D CA -0.239 53.794 54.000 0.055 0.000 0.849 342 D CB 1.200 42.031 40.800 0.052 0.000 1.052 342 D HN 0.102 nan 8.370 nan 0.000 0.515 343 V N 7.152 127.186 119.914 0.200 0.000 2.340 343 V HA 0.234 4.352 4.120 -0.004 0.000 0.277 343 V C -1.452 174.715 176.094 0.122 0.000 1.017 343 V CA -1.362 61.047 62.300 0.180 0.000 0.820 343 V CB 1.448 33.444 31.823 0.289 0.000 1.028 343 V HN 0.515 nan 8.190 nan 0.000 0.436 344 P HA -0.250 nan 4.420 nan 0.000 0.219 344 P C 1.588 178.911 177.300 0.039 0.000 1.158 344 P CA 1.408 64.541 63.100 0.055 0.000 0.895 344 P CB 0.265 31.981 31.700 0.026 0.000 0.792 345 Q N -1.079 118.720 119.800 -0.001 0.000 2.369 345 Q HA 0.005 4.342 4.340 -0.004 0.000 0.206 345 Q C 0.345 176.332 176.000 -0.021 0.000 0.963 345 Q CA 0.405 56.189 55.803 -0.032 0.000 0.894 345 Q CB -0.689 27.996 28.738 -0.089 0.000 0.965 345 Q HN 0.162 nan 8.270 nan 0.000 0.475 346 V N 2.558 122.487 119.914 0.026 0.000 2.425 346 V HA -0.010 4.107 4.120 -0.004 0.000 0.276 346 V C 0.689 176.831 176.094 0.080 0.000 1.017 346 V CA 0.657 63.006 62.300 0.082 0.000 1.062 346 V CB 0.375 32.325 31.823 0.212 0.000 0.997 346 V HN 0.247 nan 8.190 nan 0.000 0.476 347 S N 4.894 120.625 115.700 0.052 0.000 2.901 347 S HA 0.583 5.050 4.470 -0.004 0.000 0.248 347 S C -0.617 174.012 174.600 0.049 0.000 1.021 347 S CA -0.453 57.777 58.200 0.050 0.000 1.090 347 S CB 0.149 63.370 63.200 0.035 0.000 1.039 347 S HN 0.482 nan 8.310 nan 0.000 0.514 348 L N 0.919 122.175 121.223 0.055 0.000 2.705 348 L HA 0.596 4.933 4.340 -0.004 0.000 0.260 348 L C -2.034 174.866 176.870 0.049 0.000 0.921 348 L CA -0.425 54.444 54.840 0.050 0.000 0.948 348 L CB 1.643 43.718 42.059 0.026 0.000 1.427 348 L HN 0.364 nan 8.230 nan 0.000 0.432 349 I N 4.843 125.449 120.570 0.060 0.000 2.545 349 I HA 0.514 4.682 4.170 -0.004 0.000 0.292 349 I C -0.831 175.308 176.117 0.037 0.000 1.040 349 I CA -0.470 60.873 61.300 0.073 0.000 1.068 349 I CB 2.362 40.451 38.000 0.148 0.000 1.251 349 I HN 0.396 nan 8.210 nan 0.000 0.424 350 I N 4.785 125.363 120.570 0.012 0.000 2.436 350 I HA 0.289 4.457 4.170 -0.004 0.000 0.289 350 I C -0.590 175.525 176.117 -0.004 0.000 1.010 350 I CA -0.513 60.721 61.300 -0.111 0.000 1.098 350 I CB 1.767 39.647 38.000 -0.201 0.000 1.266 350 I HN 0.534 nan 8.210 nan 0.000 0.434 351 N N 5.048 123.710 118.700 -0.064 0.000 2.801 351 N HA 0.134 4.872 4.740 -0.004 0.000 0.235 351 N C 0.551 176.075 175.510 0.024 0.000 1.069 351 N CA -0.334 52.756 53.050 0.068 0.000 0.946 351 N CB 0.471 39.015 38.487 0.096 0.000 1.212 351 N HN 0.521 nan 8.380 nan 0.000 0.509 352 Y N 0.993 121.285 120.300 -0.012 0.000 2.256 352 Y HA -0.139 4.409 4.550 -0.003 0.000 0.288 352 Y C -0.102 175.954 175.900 0.260 0.000 1.155 352 Y CA 1.177 59.387 58.100 0.183 0.000 1.203 352 Y CB 0.386 38.993 38.460 0.244 0.000 0.980 352 Y HN 0.365 nan 8.280 nan 0.000 0.530 353 D N -0.260 120.353 120.400 0.355 0.000 2.481 353 D HA 0.291 4.929 4.640 -0.004 0.000 0.244 353 D C -0.832 175.576 176.300 0.181 0.000 1.057 353 D CA -0.432 53.715 54.000 0.244 0.000 0.848 353 D CB 1.819 42.764 40.800 0.241 0.000 1.388 353 D HN -0.018 nan 8.370 nan 0.000 0.475 354 L N 2.687 123.995 121.223 0.142 0.000 2.416 354 L HA 0.240 4.578 4.340 -0.004 0.000 0.272 354 L C -1.835 175.101 176.870 0.109 0.000 1.161 354 L CA -1.369 53.549 54.840 0.130 0.000 0.845 354 L CB 0.232 42.351 42.059 0.100 0.000 1.119 354 L HN 0.096 nan 8.230 nan 0.000 0.464 355 P HA 0.062 nan 4.420 nan 0.000 0.272 355 P C -0.406 176.935 177.300 0.068 0.000 1.223 355 P CA -0.145 63.001 63.100 0.077 0.000 0.784 355 P CB 0.701 32.442 31.700 0.069 0.000 0.923 356 N N 0.334 119.065 118.700 0.052 0.000 2.446 356 N HA -0.077 4.661 4.740 -0.004 0.000 0.179 356 N C 0.620 176.145 175.510 0.025 0.000 1.054 356 N CA 0.264 53.336 53.050 0.036 0.000 0.905 356 N CB -0.111 38.395 38.487 0.032 0.000 0.973 356 N HN 0.568 nan 8.380 nan 0.000 0.448 357 N N -0.756 117.966 118.700 0.037 0.000 2.701 357 N HA 0.245 4.982 4.740 -0.004 0.000 0.290 357 N C -0.010 175.532 175.510 0.054 0.000 1.338 357 N CA -0.761 52.304 53.050 0.024 0.000 0.799 357 N CB 0.818 39.322 38.487 0.027 0.000 1.491 357 N HN -0.258 nan 8.380 nan 0.000 0.540 358 R N -0.916 119.597 120.500 0.022 0.000 2.200 358 R HA 0.098 4.436 4.340 -0.004 0.000 0.208 358 R C 0.557 177.013 176.300 0.259 0.000 1.033 358 R CA 0.629 56.780 56.100 0.084 0.000 1.000 358 R CB -0.036 30.166 30.300 -0.164 0.000 0.906 358 R HN 0.563 nan 8.270 nan 0.000 0.462 359 E N 1.254 121.577 120.200 0.205 0.000 2.028 359 E HA -0.125 4.223 4.350 -0.004 0.000 0.191 359 E C 1.895 178.673 176.600 0.296 0.000 0.988 359 E CA 1.067 57.627 56.400 0.266 0.000 0.799 359 E CB -0.292 29.552 29.700 0.239 0.000 0.755 359 E HN 0.183 nan 8.360 nan 0.000 0.447 360 L N -0.192 121.162 121.223 0.219 0.000 2.127 360 L HA -0.222 4.115 4.340 -0.004 0.000 0.211 360 L C 2.315 179.236 176.870 0.086 0.000 1.089 360 L CA 1.292 56.222 54.840 0.149 0.000 0.757 360 L CB -0.465 41.627 42.059 0.056 0.000 0.899 360 L HN 0.209 nan 8.230 nan 0.000 0.434 361 Y N 0.499 120.811 120.300 0.019 0.000 2.165 361 Y HA -0.309 4.239 4.550 -0.004 0.000 0.286 361 Y C 2.439 178.293 175.900 -0.077 0.000 1.155 361 Y CA 1.606 59.694 58.100 -0.020 0.000 1.164 361 Y CB 0.089 38.571 38.460 0.036 0.000 0.978 361 Y HN 0.001 nan 8.280 nan 0.000 0.513 362 I N -0.320 120.237 120.570 -0.022 0.000 2.202 362 I HA -0.291 3.877 4.170 -0.004 0.000 0.242 362 I C 2.396 178.347 176.117 -0.277 0.000 1.091 362 I CA 1.557 62.714 61.300 -0.239 0.000 1.368 362 I CB -1.613 36.156 38.000 -0.386 0.000 1.058 362 I HN 0.396 nan 8.210 nan 0.000 0.410 363 H N 0.915 119.923 119.070 -0.103 0.000 2.321 363 H HA -0.089 4.465 4.556 -0.003 0.000 0.300 363 H C 2.453 177.702 175.328 -0.132 0.000 1.087 363 H CA 1.313 57.309 56.048 -0.086 0.000 1.319 363 H CB -0.136 29.592 29.762 -0.057 0.000 1.379 363 H HN 0.298 nan 8.280 nan 0.000 0.501 364 R N 0.626 121.037 120.500 -0.148 0.000 2.097 364 R HA -0.139 4.199 4.340 -0.004 0.000 0.236 364 R C 2.682 178.878 176.300 -0.174 0.000 1.135 364 R CA 1.924 57.797 56.100 -0.378 0.000 0.934 364 R CB -0.489 29.416 30.300 -0.658 0.000 0.846 364 R HN 0.405 nan 8.270 nan 0.000 0.431 365 I N -2.527 117.865 120.570 -0.297 0.000 2.614 365 I HA 0.013 4.181 4.170 -0.004 0.000 0.258 365 I C 1.800 177.879 176.117 -0.064 0.000 1.189 365 I CA 1.667 62.843 61.300 -0.206 0.000 1.462 365 I CB -0.484 37.292 38.000 -0.373 0.000 1.092 365 I HN 0.029 nan 8.210 nan 0.000 0.442 366 G N 0.972 109.737 108.800 -0.059 0.000 2.956 366 G HA2 -0.005 3.952 3.960 -0.004 0.000 0.207 366 G HA3 -0.005 3.952 3.960 -0.004 0.000 0.207 366 G C 1.432 176.388 174.900 0.093 0.000 1.162 366 G CA -0.243 44.856 45.100 -0.002 0.000 0.796 366 G HN 0.179 nan 8.290 nan 0.000 0.527 367 R N 0.859 121.467 120.500 0.179 0.000 2.193 367 R HA 0.044 4.382 4.340 -0.004 0.000 0.213 367 R C 1.788 178.235 176.300 0.245 0.000 1.055 367 R CA 0.644 56.923 56.100 0.300 0.000 0.995 367 R CB -0.526 30.108 30.300 0.556 0.000 0.893 367 R HN 0.492 nan 8.270 nan 0.000 0.459 368 S N -1.386 114.414 115.700 0.166 0.000 2.738 368 S HA 0.500 4.968 4.470 -0.004 0.000 0.284 368 S C 0.664 175.313 174.600 0.082 0.000 1.146 368 S CA 0.030 58.303 58.200 0.122 0.000 0.997 368 S CB 1.627 64.885 63.200 0.096 0.000 1.081 368 S HN 0.367 nan 8.310 nan 0.000 0.553 369 G N 1.657 110.497 108.800 0.065 0.000 2.372 369 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.297 369 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.297 369 G C -0.231 174.701 174.900 0.053 0.000 1.005 369 G CA -0.192 44.936 45.100 0.046 0.000 1.173 369 G HN 0.663 nan 8.290 nan 0.000 0.511 370 R N -0.131 120.418 120.500 0.081 0.000 2.221 370 R HA 0.348 4.686 4.340 -0.004 0.000 0.327 370 R C 0.461 176.862 176.300 0.168 0.000 1.033 370 R CA -1.085 55.083 56.100 0.112 0.000 0.887 370 R CB 0.231 30.601 30.300 0.118 0.000 1.057 370 R HN 0.740 nan 8.270 nan 0.000 0.455 371 Y N 1.414 121.713 120.300 -0.003 0.000 3.018 371 Y HA -0.307 4.241 4.550 -0.004 0.000 0.181 371 Y C 0.985 176.876 175.900 -0.016 0.000 1.542 371 Y CA 1.534 59.622 58.100 -0.020 0.000 0.975 371 Y CB -1.175 37.269 38.460 -0.026 0.000 1.379 371 Y HN 1.093 nan 8.280 nan 0.000 0.423 372 G N 1.494 110.218 108.800 -0.127 0.000 2.153 372 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.252 372 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.252 372 G C 0.524 175.411 174.900 -0.023 0.000 0.994 372 G CA 0.238 45.271 45.100 -0.110 0.000 0.698 372 G HN 0.663 nan 8.290 nan 0.000 0.521 373 R N -0.090 120.420 120.500 0.018 0.000 2.543 373 R HA 0.486 4.824 4.340 -0.004 0.000 0.268 373 R C 0.450 176.762 176.300 0.021 0.000 1.067 373 R CA -0.542 55.576 56.100 0.031 0.000 1.142 373 R CB 0.643 30.974 30.300 0.052 0.000 1.110 373 R HN 0.187 nan 8.270 nan 0.000 0.549 374 K N 0.502 120.917 120.400 0.024 0.000 2.205 374 K HA 0.396 4.714 4.320 -0.004 0.000 0.279 374 K C -0.023 176.598 176.600 0.035 0.000 1.027 374 K CA -0.379 55.924 56.287 0.026 0.000 0.932 374 K CB 1.730 34.247 32.500 0.028 0.000 1.032 374 K HN 0.727 nan 8.250 nan 0.000 0.466 375 G N 0.402 109.224 108.800 0.037 0.000 2.708 375 G HA2 0.588 4.545 3.960 -0.004 0.000 0.289 375 G HA3 0.588 4.545 3.960 -0.004 0.000 0.289 375 G C -1.608 173.327 174.900 0.059 0.000 1.416 375 G CA -0.512 44.617 45.100 0.048 0.000 0.829 375 G HN 0.326 nan 8.290 nan 0.000 0.480 376 V N -0.066 119.893 119.914 0.076 0.000 2.668 376 V HA 0.724 4.842 4.120 -0.004 0.000 0.304 376 V C -0.069 176.088 176.094 0.105 0.000 1.071 376 V CA -0.570 61.802 62.300 0.119 0.000 0.894 376 V CB 1.466 33.401 31.823 0.187 0.000 1.008 376 V HN 1.364 nan 8.190 nan 0.000 0.425 377 A N 6.181 129.054 122.820 0.088 0.000 2.317 377 A HA 0.947 5.265 4.320 -0.004 0.000 0.327 377 A C -0.837 176.837 177.584 0.151 0.000 1.178 377 A CA -0.497 51.582 52.037 0.071 0.000 0.817 377 A CB 0.818 19.818 19.000 -0.001 0.000 1.189 377 A HN 0.757 nan 8.150 nan 0.000 0.489 378 I N 2.696 123.333 120.570 0.113 0.000 2.478 378 I HA 0.258 4.426 4.170 -0.004 0.000 0.287 378 I C -0.886 175.252 176.117 0.034 0.000 1.042 378 I CA -0.675 60.710 61.300 0.141 0.000 1.067 378 I CB 2.074 40.144 38.000 0.117 0.000 1.233 378 I HN 0.588 nan 8.210 nan 0.000 0.431 379 N N 6.482 125.300 118.700 0.197 0.000 2.501 379 N HA 0.352 5.090 4.740 -0.004 0.000 0.245 379 N C -1.017 174.699 175.510 0.344 0.000 0.974 379 N CA -0.448 52.727 53.050 0.208 0.000 0.941 379 N CB 1.330 39.999 38.487 0.303 0.000 1.122 379 N HN 0.247 nan 8.380 nan 0.000 0.507 380 F N 1.668 121.709 119.950 0.152 0.000 2.467 380 F HA 0.203 4.728 4.527 -0.004 0.000 0.362 380 F C 0.916 176.755 175.800 0.066 0.000 1.090 380 F CA -1.161 56.889 58.000 0.083 0.000 1.202 380 F CB 0.393 39.355 39.000 -0.065 0.000 1.113 380 F HN 0.068 nan 8.300 nan 0.000 0.541 381 V N 1.250 121.319 119.914 0.258 0.000 2.623 381 V HA 0.556 4.674 4.120 -0.004 0.000 0.304 381 V C -0.396 175.735 176.094 0.061 0.000 1.054 381 V CA -1.314 61.054 62.300 0.114 0.000 0.882 381 V CB 1.443 33.283 31.823 0.028 0.000 1.002 381 V HN 0.692 nan 8.190 nan 0.000 0.424 382 K N 3.018 123.427 120.400 0.016 0.000 2.318 382 K HA 0.350 4.667 4.320 -0.004 0.000 0.243 382 K C 1.640 178.216 176.600 -0.040 0.000 1.047 382 K CA 0.271 56.541 56.287 -0.029 0.000 0.937 382 K CB 0.546 33.017 32.500 -0.048 0.000 1.225 382 K HN 0.998 nan 8.250 nan 0.000 0.506 383 N N 0.434 119.096 118.700 -0.064 0.000 2.067 383 N HA -0.307 4.431 4.740 -0.004 0.000 0.181 383 N C 0.316 175.794 175.510 -0.052 0.000 0.943 383 N CA 2.431 55.446 53.050 -0.058 0.000 0.885 383 N CB -0.620 37.826 38.487 -0.068 0.000 1.036 383 N HN 0.485 nan 8.380 nan 0.000 0.799 384 D N -0.204 120.166 120.400 -0.050 0.000 2.328 384 D HA 0.085 4.722 4.640 -0.004 0.000 0.221 384 D C 0.341 176.610 176.300 -0.051 0.000 1.072 384 D CA 0.176 54.147 54.000 -0.049 0.000 0.850 384 D CB 0.145 40.920 40.800 -0.042 0.000 0.922 384 D HN 0.293 nan 8.370 nan 0.000 0.516 385 D N 0.242 120.613 120.400 -0.049 0.000 2.317 385 D HA -0.048 4.590 4.640 -0.004 0.000 0.211 385 D C 1.871 178.124 176.300 -0.078 0.000 0.966 385 D CA 0.115 54.089 54.000 -0.045 0.000 0.876 385 D CB 0.215 41.005 40.800 -0.017 0.000 0.927 385 D HN 0.222 nan 8.370 nan 0.000 0.519 386 I N 1.419 121.920 120.570 -0.115 0.000 2.423 386 I HA -0.230 3.937 4.170 -0.004 0.000 0.254 386 I C 2.015 178.032 176.117 -0.167 0.000 1.151 386 I CA 1.206 62.384 61.300 -0.202 0.000 1.421 386 I CB 0.062 37.916 38.000 -0.243 0.000 1.079 386 I HN -0.168 nan 8.210 nan 0.000 0.431 387 R N -0.046 120.388 120.500 -0.110 0.000 2.073 387 R HA -0.049 4.289 4.340 -0.004 0.000 0.229 387 R C 2.316 178.565 176.300 -0.085 0.000 1.120 387 R CA 1.742 57.789 56.100 -0.088 0.000 0.967 387 R CB -0.482 29.779 30.300 -0.064 0.000 0.862 387 R HN 0.333 nan 8.270 nan 0.000 0.436 388 I N 0.745 121.268 120.570 -0.079 0.000 2.118 388 I HA -0.322 3.846 4.170 -0.004 0.000 0.241 388 I C 2.284 178.338 176.117 -0.104 0.000 1.070 388 I CA 1.127 62.380 61.300 -0.078 0.000 1.327 388 I CB -0.274 37.693 38.000 -0.054 0.000 1.034 388 I HN 0.131 nan 8.210 nan 0.000 0.405 389 L N 0.526 121.680 121.223 -0.116 0.000 2.046 389 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 389 L C 2.568 179.350 176.870 -0.147 0.000 1.077 389 L CA 1.776 56.528 54.840 -0.146 0.000 0.747 389 L CB -0.652 41.323 42.059 -0.141 0.000 0.896 389 L HN 0.090 nan 8.230 nan 0.000 0.432 390 R N -0.125 120.298 120.500 -0.128 0.000 2.075 390 R HA -0.113 4.225 4.340 -0.004 0.000 0.232 390 R C 1.951 178.210 176.300 -0.067 0.000 1.126 390 R CA 1.330 57.378 56.100 -0.087 0.000 0.963 390 R CB -1.217 29.037 30.300 -0.077 0.000 0.858 390 R HN 0.392 nan 8.270 nan 0.000 0.435 391 D N 0.665 121.019 120.400 -0.077 0.000 2.116 391 D HA -0.143 4.495 4.640 -0.004 0.000 0.193 391 D C 1.986 178.243 176.300 -0.071 0.000 0.998 391 D CA 1.105 55.064 54.000 -0.068 0.000 0.836 391 D CB -0.236 40.513 40.800 -0.086 0.000 0.951 391 D HN 0.184 nan 8.370 nan 0.000 0.449 392 I N 0.612 121.115 120.570 -0.113 0.000 2.226 392 I HA -0.207 3.961 4.170 -0.004 0.000 0.245 392 I C 2.394 178.504 176.117 -0.011 0.000 1.100 392 I CA 0.981 62.218 61.300 -0.105 0.000 1.374 392 I CB -0.215 37.627 38.000 -0.264 0.000 1.057 392 I HN 0.025 nan 8.210 nan 0.000 0.413 393 E N 0.608 120.778 120.200 -0.051 0.000 2.171 393 E HA -0.329 4.018 4.350 -0.004 0.000 0.197 393 E C 2.172 178.795 176.600 0.038 0.000 0.997 393 E CA 1.559 57.964 56.400 0.008 0.000 0.810 393 E CB 0.009 29.710 29.700 0.002 0.000 0.738 393 E HN 0.532 nan 8.360 nan 0.000 0.467 394 Q N -0.878 118.934 119.800 0.020 0.000 2.123 394 Q HA -0.164 4.173 4.340 -0.004 0.000 0.196 394 Q C 1.979 177.989 176.000 0.018 0.000 0.958 394 Q CA 0.970 56.784 55.803 0.017 0.000 0.841 394 Q CB -0.178 28.563 28.738 0.006 0.000 0.915 394 Q HN 0.386 nan 8.270 nan 0.000 0.455 395 Y N -0.445 119.763 120.300 -0.153 0.000 2.242 395 Y HA -0.218 4.329 4.550 -0.004 0.000 0.291 395 Y C 0.713 176.432 175.900 -0.302 0.000 1.137 395 Y CA 1.481 59.416 58.100 -0.275 0.000 1.181 395 Y CB 0.134 38.329 38.460 -0.441 0.000 0.989 395 Y HN 0.170 nan 8.280 nan 0.000 0.527 396 Y N 0.005 120.359 120.300 0.090 0.000 2.493 396 Y HA 0.259 4.806 4.550 -0.004 0.000 0.275 396 Y C 1.211 177.100 175.900 -0.018 0.000 1.183 396 Y CA -0.110 58.001 58.100 0.018 0.000 1.258 396 Y CB -0.332 38.187 38.460 0.097 0.000 1.108 396 Y HN -0.091 nan 8.280 nan 0.000 0.521 397 S N 0.639 116.381 115.700 0.071 0.000 3.477 397 S HA -0.214 4.253 4.470 -0.004 0.000 0.371 397 S C 0.597 175.233 174.600 0.059 0.000 0.965 397 S CA 1.260 59.484 58.200 0.039 0.000 1.239 397 S CB -1.016 62.188 63.200 0.006 0.000 0.918 397 S HN 0.615 nan 8.310 nan 0.000 0.498 398 T N 0.290 114.892 114.554 0.081 0.000 2.870 398 T HA 0.633 4.980 4.350 -0.004 0.000 0.277 398 T C -1.018 173.710 174.700 0.046 0.000 1.000 398 T CA -0.558 61.581 62.100 0.065 0.000 0.982 398 T CB 1.060 69.983 68.868 0.092 0.000 1.249 398 T HN 0.342 nan 8.240 nan 0.000 0.589 399 Q N 1.040 120.859 119.800 0.032 0.000 2.304 399 Q HA 0.565 4.903 4.340 -0.004 0.000 0.270 399 Q C -1.271 174.746 176.000 0.028 0.000 1.035 399 Q CA -0.510 55.313 55.803 0.034 0.000 0.781 399 Q CB 2.336 31.089 28.738 0.025 0.000 1.261 399 Q HN 0.553 nan 8.270 nan 0.000 0.444 400 I N 2.200 122.820 120.570 0.082 0.000 2.493 400 I HA 0.346 4.514 4.170 -0.004 0.000 0.279 400 I C -0.983 175.306 176.117 0.286 0.000 1.045 400 I CA -0.510 60.873 61.300 0.139 0.000 1.106 400 I CB 1.405 39.511 38.000 0.177 0.000 1.216 400 I HN 0.441 nan 8.210 nan 0.000 0.459 401 D N 4.087 124.616 120.400 0.216 0.000 2.467 401 D HA 0.363 5.000 4.640 -0.004 0.000 0.245 401 D C -0.247 175.989 176.300 -0.107 0.000 1.038 401 D CA -0.643 53.464 54.000 0.179 0.000 1.038 401 D CB 1.350 42.240 40.800 0.151 0.000 1.278 401 D HN 0.314 nan 8.370 nan 0.000 0.564 402 E N 0.301 120.255 120.200 -0.410 0.000 2.442 402 E HA -0.005 4.342 4.350 -0.004 0.000 0.262 402 E C 0.111 176.549 176.600 -0.271 0.000 1.004 402 E CA 0.283 56.302 56.400 -0.635 0.000 0.928 402 E CB 0.460 29.925 29.700 -0.391 0.000 0.937 402 E HN 0.211 nan 8.360 nan 0.000 0.446 403 M N 5.467 124.886 119.600 -0.303 0.000 2.184 403 M HA 0.170 4.648 4.480 -0.004 0.000 0.351 403 M C -2.110 173.965 176.300 -0.375 0.000 1.395 403 M CA -1.463 53.606 55.300 -0.385 0.000 1.117 403 M CB 0.484 32.962 32.600 -0.204 0.000 1.708 403 M HN 0.352 nan 8.290 nan 0.000 0.468 404 P HA 0.256 nan 4.420 nan 0.000 0.278 404 P C -0.341 176.809 177.300 -0.250 0.000 1.266 404 P CA -0.351 62.563 63.100 -0.309 0.000 0.807 404 P CB 0.744 32.268 31.700 -0.293 0.000 1.094 405 M N -0.189 119.319 119.600 -0.154 0.000 2.287 405 M HA -0.017 4.460 4.480 -0.004 0.000 0.266 405 M C 1.199 177.439 176.300 -0.100 0.000 1.079 405 M CA 0.966 56.201 55.300 -0.108 0.000 1.146 405 M CB -1.013 31.544 32.600 -0.072 0.000 1.374 405 M HN 0.293 nan 8.290 nan 0.000 0.435 406 N N 2.317 120.959 118.700 -0.097 0.000 3.117 406 N HA -0.006 4.732 4.740 -0.004 0.000 0.323 406 N C 0.499 175.956 175.510 -0.088 0.000 1.245 406 N CA 0.404 53.410 53.050 -0.072 0.000 1.191 406 N CB -0.227 38.231 38.487 -0.049 0.000 1.451 406 N HN 0.375 nan 8.380 nan 0.000 0.555 407 V N -3.574 116.279 119.914 -0.102 0.000 3.590 407 V HA 0.247 4.365 4.120 -0.004 0.000 0.265 407 V C 2.324 178.404 176.094 -0.024 0.000 1.239 407 V CA 0.408 62.656 62.300 -0.087 0.000 1.117 407 V CB -0.482 31.263 31.823 -0.129 0.000 0.818 407 V HN 0.364 nan 8.190 nan 0.000 0.451 408 A N 0.371 123.176 122.820 -0.025 0.000 1.834 408 A HA -0.253 4.065 4.320 -0.004 0.000 0.216 408 A C 1.852 179.435 177.584 -0.001 0.000 1.203 408 A CA 2.267 54.297 52.037 -0.012 0.000 0.621 408 A CB -0.662 18.330 19.000 -0.014 0.000 0.841 408 A HN 0.632 nan 8.150 nan 0.000 0.446 409 D N -4.017 116.384 120.400 0.002 0.000 2.034 409 D HA -0.143 4.494 4.640 -0.004 0.000 0.191 409 D C 0.770 177.078 176.300 0.013 0.000 1.386 409 D CA 1.620 55.620 54.000 0.001 0.000 1.458 409 D CB -1.282 39.511 40.800 -0.012 0.000 1.379 409 D HN 0.380 nan 8.370 nan 0.000 0.579 410 L N 0.079 121.317 121.223 0.026 0.000 2.658 410 L HA 0.475 4.813 4.340 -0.004 0.000 0.201 410 L C 2.035 178.940 176.870 0.057 0.000 1.050 410 L CA 0.743 55.614 54.840 0.053 0.000 0.893 410 L CB -0.137 41.973 42.059 0.085 0.000 1.503 410 L HN 0.169 nan 8.230 nan 0.000 0.485 411 I N 0.000 120.604 120.570 0.056 0.000 2.984 411 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 411 I CA 0.000 61.330 61.300 0.050 0.000 1.566 411 I CB 0.000 38.020 38.000 0.033 0.000 1.214 411 I HN 0.000 nan 8.210 nan 0.000 0.494