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 3ex7_1_C 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 LE 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 0.000 176.312 176.300 0.020 0.000 2.045 22 D CA 0.000 54.007 54.000 0.011 0.000 0.868 22 D CB 0.000 40.801 40.800 0.002 0.000 0.688 23 M N -0.294 119.330 119.600 0.040 0.000 2.630 23 M HA -0.040 4.440 4.480 -0.001 0.000 0.254 23 M C 1.729 178.159 176.300 0.217 0.000 1.092 23 M CA 0.726 56.068 55.300 0.070 0.000 1.087 23 M CB 0.001 32.655 32.600 0.090 0.000 1.453 23 M HN 0.135 nan 8.290 nan 0.000 0.509 24 T N 0.891 115.541 114.554 0.160 0.000 2.833 24 T HA -0.076 4.273 4.350 -0.001 0.000 0.269 24 T C 1.751 176.508 174.700 0.094 0.000 1.054 24 T CA 1.152 63.353 62.100 0.168 0.000 1.135 24 T CB 0.105 69.018 68.868 0.076 0.000 0.869 24 T HN 0.321 nan 8.240 nan 0.000 0.466 25 K N 0.360 120.793 120.400 0.055 0.000 2.380 25 K HA 0.295 4.615 4.320 -0.001 0.000 0.198 25 K C 0.612 177.203 176.600 -0.015 0.000 1.070 25 K CA -0.015 56.250 56.287 -0.037 0.000 1.040 25 K CB -0.048 32.434 32.500 -0.032 0.000 0.903 25 K HN 0.249 nan 8.250 nan 0.000 0.549 26 V N 2.904 122.844 119.914 0.043 0.000 2.788 26 V HA -0.054 4.065 4.120 -0.001 0.000 0.307 26 V C -0.108 175.986 176.094 0.001 0.000 1.069 26 V CA 0.070 62.329 62.300 -0.069 0.000 1.173 26 V CB 0.542 32.205 31.823 -0.268 0.000 0.925 26 V HN 0.285 nan 8.190 nan 0.000 0.492 27 E N 5.605 125.757 120.200 -0.080 0.000 2.089 27 E HA 0.305 4.655 4.350 -0.001 0.000 0.284 27 E C -0.935 175.607 176.600 -0.097 0.000 1.023 27 E CA -0.546 55.856 56.400 0.003 0.000 0.819 27 E CB 0.437 30.145 29.700 0.014 0.000 1.076 27 E HN 0.629 nan 8.360 nan 0.000 0.396 28 F N 2.918 122.919 119.950 0.084 0.000 2.459 28 F HA 0.228 4.755 4.527 -0.001 0.000 0.346 28 F C 0.861 176.677 175.800 0.026 0.000 1.128 28 F CA 0.299 58.310 58.000 0.018 0.000 1.268 28 F CB 0.839 39.819 39.000 -0.033 0.000 1.161 28 F HN 0.447 nan 8.300 nan 0.000 0.583 29 E N -0.331 119.982 120.200 0.189 0.000 2.429 29 E HA 0.274 4.623 4.350 -0.001 0.000 0.276 29 E C -1.077 175.580 176.600 0.094 0.000 0.953 29 E CA -1.107 55.361 56.400 0.113 0.000 0.787 29 E CB 1.819 31.556 29.700 0.063 0.000 1.307 29 E HN 0.372 nan 8.360 nan 0.000 0.458 30 T N 1.716 116.309 114.554 0.065 0.000 2.908 30 T HA 0.053 4.402 4.350 -0.001 0.000 0.301 30 T C 0.061 174.786 174.700 0.042 0.000 1.019 30 T CA 0.197 62.326 62.100 0.049 0.000 1.152 30 T CB 0.273 69.162 68.868 0.035 0.000 0.966 30 T HN 0.294 nan 8.240 nan 0.000 0.540 31 S N 3.126 118.850 115.700 0.040 0.000 2.568 31 S HA -0.001 4.468 4.470 -0.001 0.000 0.282 31 S C 1.532 176.146 174.600 0.024 0.000 1.338 31 S CA -0.562 57.658 58.200 0.033 0.000 1.045 31 S CB 0.604 63.823 63.200 0.031 0.000 0.873 31 S HN 0.741 nan 8.310 nan 0.000 0.516 32 E N 1.512 121.724 120.200 0.020 0.000 2.153 32 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 32 E C 1.499 178.108 176.600 0.014 0.000 0.988 32 E CA 0.983 57.392 56.400 0.015 0.000 0.811 32 E CB 0.006 29.713 29.700 0.012 0.000 0.746 32 E HN 0.610 nan 8.360 nan 0.000 0.466 33 E N 0.168 120.378 120.200 0.016 0.000 2.160 33 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 33 E C 0.339 176.949 176.600 0.015 0.000 0.991 33 E CA 0.349 56.758 56.400 0.015 0.000 0.810 33 E CB 0.074 29.784 29.700 0.017 0.000 0.742 33 E HN -0.029 nan 8.360 nan 0.000 0.466 34 V N 3.014 122.939 119.914 0.017 0.000 2.540 34 V HA -0.012 4.108 4.120 -0.001 0.000 0.297 34 V C 0.104 176.205 176.094 0.013 0.000 1.024 34 V CA 0.342 62.652 62.300 0.017 0.000 1.105 34 V CB 0.136 31.970 31.823 0.019 0.000 0.938 34 V HN 0.279 nan 8.190 nan 0.000 0.482 35 D N 4.056 124.462 120.400 0.011 0.000 2.614 35 D HA 0.585 5.225 4.640 -0.001 0.000 0.264 35 D C -0.954 175.348 176.300 0.003 0.000 1.092 35 D CA -0.748 53.256 54.000 0.007 0.000 1.071 35 D CB 1.946 42.750 40.800 0.007 0.000 1.443 35 D HN 0.200 nan 8.370 nan 0.000 0.528 36 V N 0.166 120.078 119.914 -0.002 0.000 2.448 36 V HA 0.601 4.721 4.120 -0.001 0.000 0.295 36 V C -0.243 175.843 176.094 -0.014 0.000 1.025 36 V CA -0.573 61.721 62.300 -0.011 0.000 0.859 36 V CB 1.355 33.170 31.823 -0.015 0.000 0.988 36 V HN 0.848 nan 8.190 nan 0.000 0.431 37 T N 3.163 117.703 114.554 -0.022 0.000 2.791 37 T HA 0.465 4.814 4.350 -0.001 0.000 0.288 37 T C -1.788 172.879 174.700 -0.055 0.000 0.999 37 T CA -1.890 60.195 62.100 -0.024 0.000 0.952 37 T CB 2.042 70.904 68.868 -0.010 0.000 0.938 37 T HN 0.488 nan 8.240 nan 0.000 0.444 38 P HA 0.127 nan 4.420 nan 0.000 0.240 38 P C 0.408 177.646 177.300 -0.103 0.000 1.190 38 P CA 0.255 63.313 63.100 -0.069 0.000 0.781 38 P CB 0.173 31.851 31.700 -0.036 0.000 0.931 39 T N -4.677 109.827 114.554 -0.083 0.000 2.916 39 T HA 0.434 4.783 4.350 -0.001 0.000 0.292 39 T C 0.434 175.104 174.700 -0.049 0.000 1.055 39 T CA -0.573 61.490 62.100 -0.062 0.000 1.009 39 T CB 0.786 69.684 68.868 0.049 0.000 1.118 39 T HN -0.313 nan 8.240 nan 0.000 0.497 40 F N 1.335 121.361 119.950 0.127 0.000 2.325 40 F HA 0.056 4.582 4.527 -0.000 0.000 0.299 40 F C 2.212 178.056 175.800 0.073 0.000 1.090 40 F CA 1.115 59.173 58.000 0.097 0.000 1.392 40 F CB -0.178 38.890 39.000 0.112 0.000 1.053 40 F HN 0.740 nan 8.300 nan 0.000 0.521 41 D N -1.175 119.405 120.400 0.300 0.000 2.328 41 D HA -0.039 4.601 4.640 -0.001 0.000 0.226 41 D C 1.117 177.493 176.300 0.128 0.000 1.066 41 D CA 0.947 55.075 54.000 0.213 0.000 0.861 41 D CB -1.081 39.871 40.800 0.253 0.000 0.912 41 D HN 0.332 nan 8.370 nan 0.000 0.521 42 T N -3.781 110.834 114.554 0.103 0.000 3.145 42 T HA 0.293 4.643 4.350 -0.001 0.000 0.281 42 T C 1.325 176.058 174.700 0.055 0.000 1.003 42 T CA -0.449 61.690 62.100 0.064 0.000 0.901 42 T CB -0.295 68.600 68.868 0.044 0.000 1.112 42 T HN -0.023 nan 8.240 nan 0.000 0.535 43 M N 1.294 120.939 119.600 0.074 0.000 2.561 43 M HA 0.305 4.784 4.480 -0.001 0.000 0.238 43 M C 1.677 178.011 176.300 0.056 0.000 1.131 43 M CA 0.536 55.876 55.300 0.067 0.000 1.046 43 M CB 0.125 32.786 32.600 0.102 0.000 1.532 43 M HN 0.587 nan 8.290 nan 0.000 0.497 44 G N 1.730 110.560 108.800 0.050 0.000 2.160 44 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.251 44 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.251 44 G C -0.028 174.891 174.900 0.030 0.000 1.008 44 G CA -0.180 44.942 45.100 0.037 0.000 0.724 44 G HN 0.409 nan 8.290 nan 0.000 0.514 45 L N 0.454 121.696 121.223 0.032 0.000 2.436 45 L HA 0.408 4.748 4.340 -0.001 0.000 0.265 45 L C 1.679 178.547 176.870 -0.003 0.000 1.168 45 L CA -0.975 53.873 54.840 0.013 0.000 0.815 45 L CB 0.516 42.576 42.059 0.002 0.000 1.109 45 L HN 0.437 nan 8.230 nan 0.000 0.462 46 R N 1.479 121.972 120.500 -0.012 0.000 2.590 46 R HA 0.030 4.369 4.340 -0.001 0.000 0.274 46 R C 0.540 176.823 176.300 -0.028 0.000 1.061 46 R CA -0.365 55.726 56.100 -0.016 0.000 1.081 46 R CB 0.766 31.056 30.300 -0.017 0.000 0.984 46 R HN 0.733 nan 8.270 nan 0.000 0.448 47 E N 1.595 121.781 120.200 -0.023 0.000 2.118 47 E HA -0.251 4.099 4.350 -0.001 0.000 0.195 47 E C 0.564 177.137 176.600 -0.046 0.000 0.992 47 E CA 1.633 58.013 56.400 -0.033 0.000 0.804 47 E CB 0.114 29.799 29.700 -0.024 0.000 0.741 47 E HN 0.649 nan 8.360 nan 0.000 0.458 48 D N 0.421 120.804 120.400 -0.028 0.000 2.149 48 D HA -0.176 4.463 4.640 -0.001 0.000 0.198 48 D C 1.939 178.256 176.300 0.029 0.000 0.990 48 D CA 0.686 54.692 54.000 0.010 0.000 0.839 48 D CB -0.119 40.699 40.800 0.030 0.000 0.948 48 D HN 0.214 nan 8.370 nan 0.000 0.460 49 L N 0.401 121.603 121.223 -0.035 0.000 2.068 49 L HA -0.004 4.335 4.340 -0.001 0.000 0.204 49 L C 2.077 178.854 176.870 -0.155 0.000 1.076 49 L CA 1.101 55.892 54.840 -0.081 0.000 0.753 49 L CB -0.858 41.152 42.059 -0.082 0.000 0.910 49 L HN -0.044 nan 8.230 nan 0.000 0.439 50 L N 0.035 121.152 121.223 -0.178 0.000 2.081 50 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 50 L C 2.656 179.252 176.870 -0.457 0.000 1.080 50 L CA 1.843 56.472 54.840 -0.352 0.000 0.754 50 L CB -0.564 41.347 42.059 -0.245 0.000 0.893 50 L HN 0.283 nan 8.230 nan 0.000 0.433 51 R N -1.022 119.375 120.500 -0.172 0.000 2.115 51 R HA -0.020 4.319 4.340 -0.001 0.000 0.226 51 R C 2.214 178.595 176.300 0.135 0.000 1.100 51 R CA 0.939 57.023 56.100 -0.028 0.000 0.980 51 R CB -0.752 29.474 30.300 -0.123 0.000 0.875 51 R HN 0.561 nan 8.270 nan 0.000 0.445 52 G N 1.050 109.923 108.800 0.122 0.000 2.403 52 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.216 52 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.216 52 G C 1.431 176.222 174.900 -0.182 0.000 1.154 52 G CA 0.326 45.431 45.100 0.009 0.000 0.784 52 G HN 0.114 nan 8.290 nan 0.000 0.538 53 I N -0.214 120.159 120.570 -0.328 0.000 2.099 53 I HA -0.226 3.943 4.170 -0.001 0.000 0.239 53 I C 2.482 178.407 176.117 -0.320 0.000 1.066 53 I CA 1.188 62.178 61.300 -0.516 0.000 1.324 53 I CB -0.316 37.253 38.000 -0.718 0.000 1.037 53 I HN 0.110 nan 8.210 nan 0.000 0.401 54 Y N 0.760 120.962 120.300 -0.164 0.000 2.224 54 Y HA -0.183 4.367 4.550 -0.001 0.000 0.289 54 Y C 2.616 178.501 175.900 -0.026 0.000 1.146 54 Y CA 0.764 58.825 58.100 -0.064 0.000 1.182 54 Y CB -1.325 37.124 38.460 -0.018 0.000 0.983 54 Y HN 0.152 nan 8.280 nan 0.000 0.524 55 A N -1.149 121.768 122.820 0.162 0.000 1.969 55 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 55 A C 2.029 179.644 177.584 0.052 0.000 1.169 55 A CA 1.229 53.344 52.037 0.131 0.000 0.635 55 A CB -1.215 17.916 19.000 0.218 0.000 0.810 55 A HN 0.512 nan 8.150 nan 0.000 0.445 56 Y N -0.153 120.032 120.300 -0.191 0.000 2.439 56 Y HA 0.192 4.742 4.550 -0.001 0.000 0.292 56 Y C 1.718 177.507 175.900 -0.184 0.000 1.130 56 Y CA 1.129 59.056 58.100 -0.289 0.000 1.254 56 Y CB 0.042 38.155 38.460 -0.579 0.000 1.000 56 Y HN 0.448 nan 8.280 nan 0.000 0.554 57 G N -2.002 106.773 108.800 -0.042 0.000 2.229 57 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.189 57 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.189 57 G C -0.079 174.996 174.900 0.291 0.000 1.000 57 G CA -0.274 44.858 45.100 0.053 0.000 0.663 57 G HN 0.055 nan 8.290 nan 0.000 0.493 58 F N 1.969 121.938 119.950 0.032 0.000 2.484 58 F HA 0.492 5.019 4.527 -0.000 0.000 0.360 58 F C 1.462 177.376 175.800 0.190 0.000 1.101 58 F CA -0.184 57.846 58.000 0.051 0.000 1.251 58 F CB 0.888 39.807 39.000 -0.135 0.000 1.132 58 F HN 0.301 nan 8.300 nan 0.000 0.570 59 E N 0.862 121.341 120.200 0.466 0.000 2.354 59 E HA 0.092 4.442 4.350 -0.001 0.000 0.203 59 E C 0.149 177.075 176.600 0.544 0.000 0.841 59 E CA -0.093 56.561 56.400 0.422 0.000 1.046 59 E CB 0.906 30.734 29.700 0.214 0.000 1.040 59 E HN 0.365 nan 8.360 nan 0.000 0.504 60 K N 1.994 122.658 120.400 0.441 0.000 2.422 60 K HA 0.322 4.641 4.320 -0.001 0.000 0.251 60 K C -2.834 173.727 176.600 -0.066 0.000 0.933 60 K CA -2.463 53.914 56.287 0.149 0.000 0.798 60 K CB 2.117 34.667 32.500 0.082 0.000 1.238 60 K HN -0.204 nan 8.250 nan 0.000 0.428 61 P HA 0.032 nan 4.420 nan 0.000 0.279 61 P C -0.483 176.726 177.300 -0.152 0.000 1.239 61 P CA -0.283 62.481 63.100 -0.560 0.000 0.789 61 P CB 1.262 32.517 31.700 -0.741 0.000 0.933 62 S N 1.550 117.242 115.700 -0.015 0.000 2.608 62 S HA 0.305 4.775 4.470 -0.001 0.000 0.261 62 S C 1.676 176.258 174.600 -0.031 0.000 1.314 62 S CA 0.003 58.212 58.200 0.016 0.000 0.992 62 S CB 0.228 63.483 63.200 0.091 0.000 0.935 62 S HN 0.532 nan 8.310 nan 0.000 0.564 63 A N 0.973 123.770 122.820 -0.039 0.000 1.903 63 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 63 A C 2.050 179.624 177.584 -0.016 0.000 1.191 63 A CA 2.019 54.035 52.037 -0.034 0.000 0.638 63 A CB -1.110 17.869 19.000 -0.036 0.000 0.823 63 A HN 0.972 nan 8.150 nan 0.000 0.451 64 I N -0.475 120.096 120.570 0.000 0.000 2.353 64 I HA -0.175 3.994 4.170 -0.001 0.000 0.248 64 I C 2.298 178.431 176.117 0.026 0.000 1.119 64 I CA 1.662 62.974 61.300 0.020 0.000 1.417 64 I CB -0.495 37.528 38.000 0.038 0.000 1.078 64 I HN 0.440 nan 8.210 nan 0.000 0.421 65 Q N -0.217 119.596 119.800 0.022 0.000 2.170 65 Q HA -0.225 4.115 4.340 -0.001 0.000 0.203 65 Q C 2.085 178.077 176.000 -0.014 0.000 0.976 65 Q CA 1.549 57.369 55.803 0.027 0.000 0.858 65 Q CB -0.178 28.586 28.738 0.042 0.000 0.907 65 Q HN 0.633 nan 8.270 nan 0.000 0.433 66 Q N -0.421 119.351 119.800 -0.047 0.000 2.436 66 Q HA -0.037 4.303 4.340 -0.001 0.000 0.209 66 Q C 1.448 177.436 176.000 -0.021 0.000 0.965 66 Q CA 0.688 56.455 55.803 -0.059 0.000 0.910 66 Q CB 0.327 29.024 28.738 -0.069 0.000 0.980 66 Q HN 0.243 nan 8.270 nan 0.000 0.491 67 R N -1.376 119.123 120.500 -0.001 0.000 2.276 67 R HA 0.241 4.581 4.340 -0.001 0.000 0.195 67 R C 1.755 178.071 176.300 0.026 0.000 0.908 67 R CA 0.727 56.834 56.100 0.011 0.000 1.083 67 R CB 0.240 30.547 30.300 0.012 0.000 1.182 67 R HN 0.038 nan 8.270 nan 0.000 0.608 68 A N 1.035 123.877 122.820 0.038 0.000 1.997 68 A HA 0.120 4.440 4.320 -0.001 0.000 0.212 68 A C 1.992 179.614 177.584 0.064 0.000 1.178 68 A CA 0.334 52.404 52.037 0.054 0.000 0.698 68 A CB -0.174 18.868 19.000 0.070 0.000 0.842 68 A HN 0.067 nan 8.150 nan 0.000 0.458 69 I N 0.253 120.864 120.570 0.068 0.000 2.118 69 I HA -0.336 3.833 4.170 -0.001 0.000 0.241 69 I C 2.566 178.722 176.117 0.064 0.000 1.070 69 I CA 2.089 63.436 61.300 0.079 0.000 1.327 69 I CB -0.228 37.828 38.000 0.093 0.000 1.034 69 I HN 0.407 nan 8.210 nan 0.000 0.405 70 K N 0.446 120.877 120.400 0.051 0.000 2.103 70 K HA -0.237 4.082 4.320 -0.001 0.000 0.207 70 K C 2.159 178.784 176.600 0.041 0.000 1.048 70 K CA 1.401 57.713 56.287 0.042 0.000 0.930 70 K CB 0.058 32.577 32.500 0.032 0.000 0.716 70 K HN 0.315 nan 8.250 nan 0.000 0.444 71 Q N 0.460 120.285 119.800 0.042 0.000 2.096 71 Q HA -0.042 4.298 4.340 -0.001 0.000 0.197 71 Q C 2.273 178.300 176.000 0.046 0.000 0.964 71 Q CA 1.062 56.889 55.803 0.040 0.000 0.838 71 Q CB -0.081 28.680 28.738 0.039 0.000 0.906 71 Q HN 0.435 nan 8.270 nan 0.000 0.444 72 I N 0.670 121.275 120.570 0.057 0.000 2.179 72 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 72 I C 2.315 178.466 176.117 0.056 0.000 1.088 72 I CA 1.111 62.450 61.300 0.064 0.000 1.357 72 I CB -0.392 37.661 38.000 0.089 0.000 1.051 72 I HN 0.106 nan 8.210 nan 0.000 0.409 73 I N 0.799 121.402 120.570 0.055 0.000 2.335 73 I HA -0.299 3.870 4.170 -0.001 0.000 0.251 73 I C 2.310 178.449 176.117 0.037 0.000 1.129 73 I CA 1.480 62.808 61.300 0.046 0.000 1.402 73 I CB -0.352 37.675 38.000 0.044 0.000 1.069 73 I HN 0.192 nan 8.210 nan 0.000 0.424 74 K N 0.425 120.847 120.400 0.036 0.000 2.362 74 K HA -0.051 4.268 4.320 -0.001 0.000 0.200 74 K C 1.442 178.059 176.600 0.029 0.000 1.046 74 K CA 0.882 57.187 56.287 0.030 0.000 0.952 74 K CB -0.057 32.460 32.500 0.028 0.000 0.753 74 K HN 0.547 nan 8.250 nan 0.000 0.466 75 G N 0.839 109.659 108.800 0.033 0.000 2.194 75 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.236 75 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.236 75 G C -0.131 174.789 174.900 0.033 0.000 0.987 75 G CA -0.433 44.686 45.100 0.032 0.000 0.635 75 G HN 0.046 nan 8.290 nan 0.000 0.520 76 R N 1.412 121.932 120.500 0.032 0.000 2.623 76 R HA 0.250 4.590 4.340 -0.001 0.000 0.271 76 R C -0.060 176.261 176.300 0.036 0.000 1.043 76 R CA -0.224 55.895 56.100 0.031 0.000 1.083 76 R CB 0.052 30.369 30.300 0.029 0.000 0.974 76 R HN 0.289 nan 8.270 nan 0.000 0.436 77 D N 0.969 121.390 120.400 0.035 0.000 2.443 77 D HA 0.121 4.760 4.640 -0.001 0.000 0.239 77 D C -0.304 176.015 176.300 0.031 0.000 1.136 77 D CA 0.291 54.314 54.000 0.039 0.000 0.879 77 D CB 0.818 41.638 40.800 0.034 0.000 1.195 77 D HN 0.006 nan 8.370 nan 0.000 0.443 78 V N 3.393 123.328 119.914 0.035 0.000 2.760 78 V HA 0.393 4.512 4.120 -0.001 0.000 0.309 78 V C -0.046 176.064 176.094 0.026 0.000 1.077 78 V CA -0.758 61.561 62.300 0.032 0.000 0.910 78 V CB 2.013 33.863 31.823 0.045 0.000 1.008 78 V HN 0.347 nan 8.190 nan 0.000 0.424 79 I N 3.920 124.498 120.570 0.013 0.000 2.390 79 I HA 0.729 4.898 4.170 -0.001 0.000 0.283 79 I C 0.101 176.228 176.117 0.018 0.000 1.016 79 I CA -0.493 60.809 61.300 0.003 0.000 1.151 79 I CB 1.664 39.641 38.000 -0.040 0.000 1.293 79 I HN 0.682 nan 8.210 nan 0.000 0.458 80 A N 6.558 129.400 122.820 0.037 0.000 2.319 80 A HA 0.619 4.939 4.320 -0.001 0.000 0.310 80 A C -0.725 176.892 177.584 0.056 0.000 1.152 80 A CA -0.483 51.585 52.037 0.052 0.000 0.783 80 A CB 1.464 20.510 19.000 0.077 0.000 1.184 80 A HN 0.726 nan 8.150 nan 0.000 0.474 81 Q N 1.551 121.378 119.800 0.045 0.000 2.342 81 Q HA 0.740 5.079 4.340 -0.001 0.000 0.267 81 Q C -0.626 175.398 176.000 0.041 0.000 1.038 81 Q CA -0.383 55.449 55.803 0.047 0.000 0.832 81 Q CB 1.655 30.416 28.738 0.038 0.000 1.323 81 Q HN 1.031 nan 8.270 nan 0.000 0.448 82 S N 1.701 117.424 115.700 0.039 0.000 2.611 82 S HA 0.381 4.851 4.470 -0.001 0.000 0.268 82 S C -1.248 173.354 174.600 0.004 0.000 1.156 82 S CA -1.076 57.136 58.200 0.020 0.000 0.817 82 S CB 1.269 64.485 63.200 0.027 0.000 1.122 82 S HN 0.602 nan 8.310 nan 0.000 0.466 83 Q N 1.845 121.632 119.800 -0.022 0.000 2.454 83 Q HA 0.463 4.802 4.340 -0.001 0.000 0.247 83 Q C 0.427 176.407 176.000 -0.034 0.000 1.028 83 Q CA 0.085 55.858 55.803 -0.050 0.000 0.910 83 Q CB 0.391 29.088 28.738 -0.069 0.000 1.276 83 Q HN 0.848 nan 8.270 nan 0.000 0.489 84 S N 0.288 115.956 115.700 -0.054 0.000 2.560 84 S HA 0.359 4.828 4.470 -0.001 0.000 0.284 84 S C 0.965 175.573 174.600 0.013 0.000 1.327 84 S CA -0.134 58.059 58.200 -0.013 0.000 1.055 84 S CB 0.396 63.571 63.200 -0.041 0.000 0.868 84 S HN 1.237 nan 8.310 nan 0.000 0.506 85 G N 2.061 110.898 108.800 0.061 0.000 2.179 85 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.257 85 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.257 85 G C 0.482 175.461 174.900 0.133 0.000 1.010 85 G CA 0.711 45.870 45.100 0.099 0.000 0.736 85 G HN 1.899 nan 8.290 nan 0.000 0.513 86 T N -2.999 111.612 114.554 0.094 0.000 3.176 86 T HA 0.513 4.863 4.350 -0.001 0.000 0.263 86 T C 1.684 176.496 174.700 0.186 0.000 1.021 86 T CA 0.989 63.142 62.100 0.089 0.000 0.905 86 T CB 0.589 69.438 68.868 -0.033 0.000 1.057 86 T HN 2.131 nan 8.240 nan 0.000 0.558 87 G N 1.715 110.610 108.800 0.158 0.000 2.165 87 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.226 87 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.226 87 G C 0.688 175.615 174.900 0.045 0.000 1.035 87 G CA 0.225 45.373 45.100 0.078 0.000 0.744 87 G HN 0.477 nan 8.290 nan 0.000 0.501 88 K N -0.731 119.704 120.400 0.058 0.000 2.025 88 K HA -0.051 4.269 4.320 -0.001 0.000 0.207 88 K C 2.610 179.204 176.600 -0.009 0.000 1.049 88 K CA 1.763 58.096 56.287 0.077 0.000 0.933 88 K CB -0.198 32.380 32.500 0.130 0.000 0.714 88 K HN 0.373 nan 8.250 nan 0.000 0.438 89 T N 1.058 115.560 114.554 -0.087 0.000 2.788 89 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 89 T C 1.872 176.116 174.700 -0.761 0.000 1.044 89 T CA 1.304 63.125 62.100 -0.464 0.000 1.139 89 T CB -0.153 68.621 68.868 -0.156 0.000 0.867 89 T HN 0.305 nan 8.240 nan 0.000 0.454 90 A N 1.150 123.800 122.820 -0.284 0.000 1.933 90 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 90 A C 2.530 180.031 177.584 -0.138 0.000 1.175 90 A CA 1.967 53.921 52.037 -0.138 0.000 0.628 90 A CB -1.190 17.901 19.000 0.151 0.000 0.814 90 A HN 0.455 nan 8.150 nan 0.000 0.444 91 T N 0.330 114.825 114.554 -0.099 0.000 2.684 91 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 91 T C 1.569 176.285 174.700 0.027 0.000 1.036 91 T CA 2.010 64.120 62.100 0.016 0.000 1.148 91 T CB -0.512 68.401 68.868 0.076 0.000 0.863 91 T HN 0.772 nan 8.240 nan 0.000 0.436 92 F N 1.321 121.303 119.950 0.054 0.000 2.335 92 F HA 0.263 4.789 4.527 -0.001 0.000 0.296 92 F C 2.386 178.198 175.800 0.021 0.000 1.091 92 F CA 0.265 58.286 58.000 0.036 0.000 1.399 92 F CB -1.158 37.858 39.000 0.028 0.000 1.067 92 F HN -0.049 nan 8.300 nan 0.000 0.520 93 S N 1.784 117.246 115.700 -0.397 0.000 2.365 93 S HA -0.174 4.296 4.470 -0.001 0.000 0.225 93 S C 2.111 176.667 174.600 -0.074 0.000 1.039 93 S CA 1.989 60.076 58.200 -0.189 0.000 1.033 93 S CB -0.698 62.287 63.200 -0.358 0.000 0.887 93 S HN 0.454 nan 8.310 nan 0.000 0.447 94 I N 1.186 121.709 120.570 -0.078 0.000 2.226 94 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 94 I C 2.428 178.554 176.117 0.014 0.000 1.100 94 I CA 0.954 62.233 61.300 -0.036 0.000 1.374 94 I CB -0.342 37.668 38.000 0.016 0.000 1.057 94 I HN 0.212 nan 8.210 nan 0.000 0.413 95 S N 0.201 115.936 115.700 0.059 0.000 2.368 95 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 95 S C 2.117 176.760 174.600 0.071 0.000 1.030 95 S CA 1.131 59.377 58.200 0.076 0.000 0.999 95 S CB -0.309 62.956 63.200 0.109 0.000 0.844 95 S HN 0.212 nan 8.310 nan 0.000 0.459 96 V N 2.281 122.254 119.914 0.098 0.000 2.287 96 V HA -0.192 3.928 4.120 -0.001 0.000 0.248 96 V C 2.183 178.301 176.094 0.040 0.000 1.053 96 V CA 1.630 63.981 62.300 0.086 0.000 1.027 96 V CB -0.724 31.176 31.823 0.129 0.000 0.646 96 V HN 0.421 nan 8.190 nan 0.000 0.447 97 L N -0.493 120.736 121.223 0.011 0.000 2.046 97 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 97 L C 2.634 179.491 176.870 -0.022 0.000 1.077 97 L CA 1.684 56.508 54.840 -0.026 0.000 0.747 97 L CB -0.652 41.368 42.059 -0.065 0.000 0.896 97 L HN 0.352 nan 8.230 nan 0.000 0.432 98 Q N -0.289 119.507 119.800 -0.007 0.000 2.234 98 Q HA -0.205 4.135 4.340 -0.001 0.000 0.206 98 Q C 1.927 177.931 176.000 0.006 0.000 0.980 98 Q CA 1.848 57.650 55.803 -0.002 0.000 0.869 98 Q CB -0.365 28.382 28.738 0.014 0.000 0.912 98 Q HN 0.514 nan 8.270 nan 0.000 0.436 99 C N -0.256 119.053 119.300 0.015 0.000 2.791 99 C HA 0.360 4.820 4.460 -0.001 0.000 0.270 99 C C 0.472 175.474 174.990 0.020 0.000 1.257 99 C CA -0.741 58.290 59.018 0.021 0.000 1.699 99 C CB -0.874 26.885 27.740 0.032 0.000 1.904 99 C HN 0.374 nan 8.230 nan 0.000 0.603 100 L N 1.766 122.995 121.223 0.010 0.000 2.426 100 L HA 0.186 4.525 4.340 -0.001 0.000 0.271 100 L C 0.167 177.045 176.870 0.014 0.000 1.169 100 L CA 0.421 55.270 54.840 0.015 0.000 0.836 100 L CB 0.297 42.343 42.059 -0.022 0.000 1.112 100 L HN 0.157 nan 8.230 nan 0.000 0.465 101 D N 3.398 123.825 120.400 0.045 0.000 2.456 101 D HA 0.129 4.769 4.640 -0.001 0.000 0.219 101 D C 1.004 177.354 176.300 0.084 0.000 1.126 101 D CA -0.360 53.668 54.000 0.046 0.000 0.890 101 D CB 0.956 41.784 40.800 0.046 0.000 1.025 101 D HN 0.292 nan 8.370 nan 0.000 0.511 102 I N 2.446 123.029 120.570 0.022 0.000 2.493 102 I HA -0.188 3.982 4.170 -0.001 0.000 0.254 102 I C 1.904 178.111 176.117 0.150 0.000 1.160 102 I CA 0.729 62.029 61.300 0.001 0.000 1.445 102 I CB -0.381 37.548 38.000 -0.118 0.000 1.086 102 I HN 0.439 nan 8.210 nan 0.000 0.433 103 Q N 0.532 120.380 119.800 0.081 0.000 2.224 103 Q HA 0.005 4.344 4.340 -0.001 0.000 0.203 103 Q C 0.789 176.819 176.000 0.051 0.000 0.970 103 Q CA 0.577 56.416 55.803 0.059 0.000 0.865 103 Q CB -0.451 28.304 28.738 0.028 0.000 0.922 103 Q HN 0.303 nan 8.270 nan 0.000 0.445 104 V N 2.419 122.370 119.914 0.061 0.000 2.353 104 V HA 0.188 4.307 4.120 -0.001 0.000 0.264 104 V C 0.810 176.879 176.094 -0.042 0.000 1.049 104 V CA -0.216 62.090 62.300 0.010 0.000 0.896 104 V CB 0.814 32.643 31.823 0.010 0.000 1.025 104 V HN 0.079 nan 8.190 nan 0.000 0.475 105 R N 3.949 124.365 120.500 -0.141 0.000 4.792 105 R HA 0.204 4.543 4.340 -0.001 0.000 0.205 105 R C -0.088 176.031 176.300 -0.303 0.000 1.875 105 R CA 0.095 55.983 56.100 -0.354 0.000 1.588 105 R CB -0.002 30.091 30.300 -0.345 0.000 1.401 105 R HN 0.746 nan 8.270 nan 0.000 0.834 106 E N -0.249 119.822 120.200 -0.216 0.000 2.288 106 E HA 0.180 4.530 4.350 -0.001 0.000 0.268 106 E C -0.737 175.807 176.600 -0.094 0.000 0.885 106 E CA -0.867 55.452 56.400 -0.136 0.000 0.767 106 E CB 1.980 31.633 29.700 -0.078 0.000 1.220 106 E HN 0.065 nan 8.360 nan 0.000 0.427 107 T N 2.689 117.207 114.554 -0.060 0.000 2.792 107 T HA -0.034 4.315 4.350 -0.001 0.000 0.286 107 T C 0.701 175.406 174.700 0.008 0.000 0.970 107 T CA 0.682 62.775 62.100 -0.012 0.000 1.187 107 T CB 0.197 69.064 68.868 -0.002 0.000 0.915 107 T HN 0.459 nan 8.240 nan 0.000 0.529 108 Q N 1.185 121.007 119.800 0.036 0.000 2.322 108 Q HA 0.391 4.731 4.340 -0.001 0.000 0.250 108 Q C 0.507 176.529 176.000 0.037 0.000 0.853 108 Q CA -0.126 55.700 55.803 0.038 0.000 0.951 108 Q CB 0.923 29.697 28.738 0.060 0.000 1.114 108 Q HN 0.716 nan 8.270 nan 0.000 0.523 109 A N 1.273 124.120 122.820 0.045 0.000 2.398 109 A HA 0.610 4.930 4.320 -0.001 0.000 0.301 109 A C -1.734 175.868 177.584 0.029 0.000 1.041 109 A CA -0.539 51.520 52.037 0.037 0.000 0.711 109 A CB 1.295 20.328 19.000 0.054 0.000 1.240 109 A HN 0.138 nan 8.150 nan 0.000 0.420 110 L N 3.149 124.377 121.223 0.009 0.000 2.322 110 L HA 0.805 5.144 4.340 -0.001 0.000 0.281 110 L C -1.145 175.703 176.870 -0.037 0.000 1.014 110 L CA -0.414 54.425 54.840 -0.002 0.000 0.815 110 L CB 1.034 43.092 42.059 -0.001 0.000 1.247 110 L HN 0.574 nan 8.230 nan 0.000 0.421 111 I N 6.080 126.624 120.570 -0.045 0.000 2.447 111 I HA 0.405 4.575 4.170 -0.001 0.000 0.287 111 I C -0.877 175.182 176.117 -0.098 0.000 1.023 111 I CA -0.431 60.806 61.300 -0.105 0.000 1.083 111 I CB 1.670 39.629 38.000 -0.069 0.000 1.245 111 I HN 0.438 nan 8.210 nan 0.000 0.434 112 L N 5.764 126.904 121.223 -0.139 0.000 2.325 112 L HA 0.913 5.253 4.340 -0.001 0.000 0.278 112 L C -0.001 176.761 176.870 -0.181 0.000 1.023 112 L CA -0.508 54.248 54.840 -0.140 0.000 0.811 112 L CB 1.807 43.780 42.059 -0.143 0.000 1.249 112 L HN 0.701 nan 8.230 nan 0.000 0.431 113 A N 3.408 126.120 122.820 -0.180 0.000 2.527 113 A HA 0.801 5.121 4.320 -0.001 0.000 0.293 113 A C -2.384 175.033 177.584 -0.279 0.000 1.117 113 A CA -1.157 50.764 52.037 -0.192 0.000 0.723 113 A CB 1.696 20.635 19.000 -0.102 0.000 1.313 113 A HN 0.521 nan 8.150 nan 0.000 0.411 114 P HA 0.071 nan 4.420 nan 0.000 0.235 114 P C 0.471 177.735 177.300 -0.060 0.000 1.177 114 P CA 1.130 64.001 63.100 -0.383 0.000 0.785 114 P CB 0.207 31.741 31.700 -0.278 0.000 0.885 115 T N -4.006 110.517 114.554 -0.052 0.000 2.906 115 T HA 0.429 4.778 4.350 -0.001 0.000 0.295 115 T C 1.088 175.775 174.700 -0.022 0.000 1.061 115 T CA -0.875 61.226 62.100 0.000 0.000 1.000 115 T CB 2.255 71.117 68.868 -0.010 0.000 1.103 115 T HN -0.205 nan 8.240 nan 0.000 0.486 116 R N 0.697 121.199 120.500 0.002 0.000 2.091 116 R HA -0.116 4.223 4.340 -0.001 0.000 0.238 116 R C 1.898 178.180 176.300 -0.031 0.000 1.136 116 R CA 1.947 58.041 56.100 -0.009 0.000 0.959 116 R CB -0.339 29.967 30.300 0.011 0.000 0.856 116 R HN 0.694 nan 8.270 nan 0.000 0.437 117 E N 0.667 120.840 120.200 -0.045 0.000 2.150 117 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 117 E C 1.728 178.275 176.600 -0.088 0.000 0.985 117 E CA 0.659 57.019 56.400 -0.068 0.000 0.814 117 E CB -0.151 29.483 29.700 -0.110 0.000 0.752 117 E HN 0.106 nan 8.360 nan 0.000 0.466 118 L N 0.378 121.541 121.223 -0.100 0.000 2.056 118 L HA -0.007 4.332 4.340 -0.001 0.000 0.207 118 L C 2.012 178.857 176.870 -0.042 0.000 1.078 118 L CA 1.877 56.668 54.840 -0.083 0.000 0.749 118 L CB -0.895 41.111 42.059 -0.089 0.000 0.901 118 L HN 0.102 nan 8.230 nan 0.000 0.433 119 A N -0.893 121.900 122.820 -0.045 0.000 1.865 119 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 119 A C 2.274 179.839 177.584 -0.033 0.000 1.191 119 A CA 2.298 54.313 52.037 -0.037 0.000 0.623 119 A CB -1.256 17.713 19.000 -0.051 0.000 0.826 119 A HN 0.289 nan 8.150 nan 0.000 0.444 120 V N 0.250 120.140 119.914 -0.041 0.000 2.332 120 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 120 V C 2.763 178.844 176.094 -0.021 0.000 1.055 120 V CA 2.444 64.722 62.300 -0.036 0.000 1.038 120 V CB -0.841 30.965 31.823 -0.029 0.000 0.651 120 V HN 0.804 nan 8.190 nan 0.000 0.450 121 Q N -0.332 119.456 119.800 -0.019 0.000 2.079 121 Q HA -0.191 4.149 4.340 -0.001 0.000 0.200 121 Q C 2.254 178.250 176.000 -0.006 0.000 0.974 121 Q CA 1.934 57.732 55.803 -0.009 0.000 0.840 121 Q CB -0.171 28.556 28.738 -0.018 0.000 0.898 121 Q HN 0.640 nan 8.270 nan 0.000 0.430 122 I N 0.895 121.468 120.570 0.006 0.000 2.226 122 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 122 I C 2.795 178.914 176.117 0.002 0.000 1.100 122 I CA 1.466 62.782 61.300 0.026 0.000 1.374 122 I CB -0.413 37.654 38.000 0.112 0.000 1.057 122 I HN 0.429 nan 8.210 nan 0.000 0.413 123 Q N 1.175 120.973 119.800 -0.003 0.000 2.030 123 Q HA -0.252 4.088 4.340 -0.001 0.000 0.204 123 Q C 2.145 178.126 176.000 -0.031 0.000 0.986 123 Q CA 1.547 57.342 55.803 -0.014 0.000 0.843 123 Q CB 0.077 28.799 28.738 -0.028 0.000 0.904 123 Q HN 0.309 nan 8.270 nan 0.000 0.420 124 K N 0.004 120.386 120.400 -0.029 0.000 2.063 124 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 124 K C 2.103 178.657 176.600 -0.077 0.000 1.048 124 K CA 1.320 57.587 56.287 -0.034 0.000 0.928 124 K CB -1.091 31.406 32.500 -0.005 0.000 0.713 124 K HN 0.431 nan 8.250 nan 0.000 0.442 125 G N 1.414 110.157 108.800 -0.094 0.000 2.440 125 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 125 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 125 G C 1.731 176.458 174.900 -0.288 0.000 1.154 125 G CA 0.642 45.612 45.100 -0.216 0.000 0.767 125 G HN 0.183 nan 8.290 nan 0.000 0.552 126 L N -0.200 120.919 121.223 -0.174 0.000 2.046 126 L HA -0.001 4.338 4.340 -0.001 0.000 0.208 126 L C 2.930 179.701 176.870 -0.165 0.000 1.077 126 L CA 0.561 55.309 54.840 -0.154 0.000 0.747 126 L CB -0.334 41.688 42.059 -0.061 0.000 0.896 126 L HN 0.194 nan 8.230 nan 0.000 0.432 127 L N -0.667 120.478 121.223 -0.129 0.000 2.012 127 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 127 L C 2.853 179.612 176.870 -0.185 0.000 1.073 127 L CA 1.359 56.127 54.840 -0.121 0.000 0.748 127 L CB -0.765 41.249 42.059 -0.074 0.000 0.891 127 L HN 0.258 nan 8.230 nan 0.000 0.431 128 A N -0.049 122.639 122.820 -0.221 0.000 1.877 128 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 128 A C 2.254 179.605 177.584 -0.389 0.000 1.186 128 A CA 1.402 53.286 52.037 -0.255 0.000 0.620 128 A CB -0.732 18.160 19.000 -0.179 0.000 0.822 128 A HN 0.345 nan 8.150 nan 0.000 0.443 129 L N -0.850 120.063 121.223 -0.516 0.000 2.046 129 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 129 L C 2.262 178.938 176.870 -0.325 0.000 1.077 129 L CA 1.097 55.635 54.840 -0.503 0.000 0.747 129 L CB -0.505 41.248 42.059 -0.510 0.000 0.896 129 L HN 0.514 nan 8.230 nan 0.000 0.432 130 G N -1.586 107.056 108.800 -0.262 0.000 3.591 130 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.282 130 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.282 130 G C 0.695 175.468 174.900 -0.212 0.000 1.238 130 G CA -0.141 44.842 45.100 -0.195 0.000 0.993 130 G HN 0.179 nan 8.290 nan 0.000 0.542 131 D N 0.441 120.644 120.400 -0.328 0.000 2.182 131 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 131 D C 1.301 177.364 176.300 -0.395 0.000 0.986 131 D CA 0.987 54.741 54.000 -0.409 0.000 0.847 131 D CB 0.070 40.508 40.800 -0.604 0.000 0.942 131 D HN 0.412 nan 8.370 nan 0.000 0.467 132 Y N -0.740 119.515 120.300 -0.074 0.000 2.490 132 Y HA 0.244 4.793 4.550 -0.001 0.000 0.281 132 Y C 1.904 177.766 175.900 -0.064 0.000 1.174 132 Y CA 0.265 58.329 58.100 -0.060 0.000 1.295 132 Y CB -0.279 38.146 38.460 -0.059 0.000 1.062 132 Y HN 0.028 nan 8.280 nan 0.000 0.522 133 M N -0.983 118.621 119.600 0.006 0.000 2.510 133 M HA 0.029 4.509 4.480 -0.001 0.000 0.256 133 M C 0.480 176.743 176.300 -0.062 0.000 1.132 133 M CA 0.488 55.767 55.300 -0.035 0.000 1.105 133 M CB 0.144 32.694 32.600 -0.083 0.000 1.375 133 M HN 0.274 nan 8.290 nan 0.000 0.477 134 N N 1.257 119.925 118.700 -0.054 0.000 2.780 134 N HA -0.137 4.603 4.740 -0.001 0.000 0.247 134 N C -0.744 174.722 175.510 -0.074 0.000 1.076 134 N CA -0.326 52.705 53.050 -0.032 0.000 0.688 134 N CB -0.299 38.190 38.487 0.004 0.000 0.957 134 N HN 0.193 nan 8.380 nan 0.000 0.551 135 V N 1.548 121.389 119.914 -0.120 0.000 2.546 135 V HA 0.256 4.376 4.120 -0.001 0.000 0.284 135 V C -0.063 176.073 176.094 0.070 0.000 1.050 135 V CA -0.146 62.042 62.300 -0.187 0.000 0.981 135 V CB 1.638 33.352 31.823 -0.180 0.000 0.990 135 V HN 0.172 nan 8.190 nan 0.000 0.474 136 Q N 5.909 125.927 119.800 0.364 0.000 2.349 136 Q HA 0.385 4.725 4.340 -0.001 0.000 0.254 136 Q C -0.776 175.371 176.000 0.244 0.000 0.980 136 Q CA -0.092 55.890 55.803 0.298 0.000 0.924 136 Q CB 1.173 30.100 28.738 0.315 0.000 1.209 136 Q HN 0.823 nan 8.270 nan 0.000 0.445 137 C N 2.360 121.749 119.300 0.149 0.000 2.417 137 C HA 0.571 5.030 4.460 -0.001 0.000 0.324 137 C C 0.004 175.088 174.990 0.156 0.000 1.240 137 C CA -0.732 58.364 59.018 0.129 0.000 1.632 137 C CB 0.525 28.305 27.740 0.066 0.000 2.241 137 C HN 0.859 nan 8.230 nan 0.000 0.499 138 H N 0.891 119.985 119.070 0.040 0.000 2.622 138 H HA 0.713 5.268 4.556 -0.001 0.000 0.363 138 H C -0.532 174.807 175.328 0.019 0.000 1.151 138 H CA -0.061 56.003 56.048 0.026 0.000 1.184 138 H CB 1.449 31.228 29.762 0.028 0.000 1.643 138 H HN 0.863 nan 8.280 nan 0.000 0.531 139 A N 3.291 125.715 122.820 -0.659 0.000 2.271 139 A HA 0.427 4.747 4.320 -0.001 0.000 0.317 139 A C -0.726 176.446 177.584 -0.686 0.000 1.245 139 A CA -0.554 51.200 52.037 -0.472 0.000 0.857 139 A CB -0.017 18.846 19.000 -0.228 0.000 1.175 139 A HN 0.771 nan 8.150 nan 0.000 0.512 140 C N 5.548 124.632 119.300 -0.360 0.000 2.170 140 C HA 0.660 5.119 4.460 -0.001 0.000 0.339 140 C C -0.187 174.757 174.990 -0.076 0.000 1.056 140 C CA -0.465 58.442 59.018 -0.186 0.000 1.535 140 C CB -2.451 25.256 27.740 -0.054 0.000 1.785 140 C HN 0.664 nan 8.230 nan 0.000 0.440 141 I N 1.819 122.354 120.570 -0.058 0.000 2.828 141 I HA 0.821 4.990 4.170 -0.001 0.000 0.302 141 I C 0.589 176.710 176.117 0.008 0.000 1.101 141 I CA -0.596 60.691 61.300 -0.020 0.000 1.031 141 I CB 1.416 39.398 38.000 -0.031 0.000 1.231 141 I HN 0.489 nan 8.210 nan 0.000 0.427 142 G N 1.897 110.712 108.800 0.026 0.000 2.732 142 G HA2 0.389 4.349 3.960 -0.001 0.000 0.244 142 G HA3 0.389 4.349 3.960 -0.001 0.000 0.244 142 G C 0.960 175.877 174.900 0.027 0.000 1.226 142 G CA 0.093 45.213 45.100 0.033 0.000 0.860 142 G HN 1.886 nan 8.290 nan 0.000 0.583 143 G N -1.452 107.365 108.800 0.028 0.000 2.212 143 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.266 143 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.266 143 G C 0.699 175.613 174.900 0.022 0.000 0.978 143 G CA 1.647 46.762 45.100 0.026 0.000 0.632 143 G HN 1.888 nan 8.290 nan 0.000 0.537 144 T N -1.692 112.875 114.554 0.022 0.000 2.943 144 T HA 0.576 4.925 4.350 -0.001 0.000 0.284 144 T C 0.234 174.949 174.700 0.026 0.000 1.015 144 T CA -0.146 61.968 62.100 0.024 0.000 1.042 144 T CB 1.739 70.623 68.868 0.027 0.000 1.055 144 T HN 0.331 nan 8.240 nan 0.000 0.500 145 N N 1.404 120.119 118.700 0.025 0.000 2.386 145 N HA -0.068 4.672 4.740 -0.001 0.000 0.273 145 N C 1.296 176.821 175.510 0.025 0.000 1.331 145 N CA 0.106 53.169 53.050 0.021 0.000 0.891 145 N CB 0.528 39.025 38.487 0.017 0.000 1.139 145 N HN 0.520 nan 8.380 nan 0.000 0.487 146 V N 4.537 124.461 119.914 0.017 0.000 2.407 146 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 146 V C 2.403 178.502 176.094 0.007 0.000 1.055 146 V CA 2.198 64.506 62.300 0.014 0.000 1.049 146 V CB -0.947 30.878 31.823 0.003 0.000 0.662 146 V HN 0.818 nan 8.190 nan 0.000 0.455 147 G N -0.171 108.630 108.800 0.001 0.000 2.446 147 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 147 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 147 G C 1.445 176.339 174.900 -0.010 0.000 1.168 147 G CA 0.989 46.084 45.100 -0.007 0.000 0.771 147 G HN 0.592 nan 8.290 nan 0.000 0.551 148 E N 0.186 120.385 120.200 -0.002 0.000 2.077 148 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 148 E C 2.118 178.710 176.600 -0.014 0.000 0.989 148 E CA 0.808 57.204 56.400 -0.007 0.000 0.800 148 E CB -0.128 29.579 29.700 0.011 0.000 0.746 148 E HN 0.291 nan 8.360 nan 0.000 0.452 149 D N 1.236 121.658 120.400 0.037 0.000 2.103 149 D HA -0.184 4.456 4.640 -0.001 0.000 0.190 149 D C 1.980 178.261 176.300 -0.032 0.000 0.997 149 D CA 1.142 55.194 54.000 0.087 0.000 0.833 149 D CB -0.151 40.726 40.800 0.128 0.000 0.961 149 D HN 0.120 nan 8.370 nan 0.000 0.447 150 I N 0.358 120.915 120.570 -0.021 0.000 2.163 150 I HA -0.261 3.909 4.170 -0.001 0.000 0.243 150 I C 2.860 178.940 176.117 -0.061 0.000 1.085 150 I CA 0.916 62.192 61.300 -0.040 0.000 1.347 150 I CB -0.345 37.637 38.000 -0.030 0.000 1.044 150 I HN 0.031 nan 8.210 nan 0.000 0.408 151 R N 1.068 121.532 120.500 -0.060 0.000 2.091 151 R HA -0.191 4.148 4.340 -0.001 0.000 0.238 151 R C 2.363 178.616 176.300 -0.078 0.000 1.136 151 R CA 1.415 57.482 56.100 -0.055 0.000 0.959 151 R CB -0.029 30.239 30.300 -0.052 0.000 0.856 151 R HN 0.220 nan 8.270 nan 0.000 0.437 152 K N 0.613 120.905 120.400 -0.180 0.000 2.032 152 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 152 K C 2.197 178.674 176.600 -0.205 0.000 1.048 152 K CA 1.228 57.340 56.287 -0.292 0.000 0.927 152 K CB -0.410 31.633 32.500 -0.762 0.000 0.712 152 K HN 0.250 nan 8.250 nan 0.000 0.441 153 L N 1.148 122.242 121.223 -0.216 0.000 2.017 153 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 153 L C 2.004 178.842 176.870 -0.052 0.000 1.073 153 L CA 1.251 56.029 54.840 -0.103 0.000 0.745 153 L CB -0.482 41.541 42.059 -0.061 0.000 0.894 153 L HN 0.109 nan 8.230 nan 0.000 0.432 154 D N -0.835 119.542 120.400 -0.038 0.000 2.149 154 D HA -0.265 4.375 4.640 -0.001 0.000 0.198 154 D C 1.900 178.198 176.300 -0.002 0.000 0.990 154 D CA 1.319 55.306 54.000 -0.022 0.000 0.839 154 D CB -0.286 40.507 40.800 -0.012 0.000 0.948 154 D HN 0.329 nan 8.370 nan 0.000 0.460 155 Y N 0.882 121.124 120.300 -0.096 0.000 2.274 155 Y HA 0.023 4.573 4.550 -0.001 0.000 0.290 155 Y C 0.908 176.751 175.900 -0.096 0.000 1.145 155 Y CA 1.616 59.664 58.100 -0.087 0.000 1.203 155 Y CB 0.099 38.505 38.460 -0.088 0.000 0.984 155 Y HN 0.056 nan 8.280 nan 0.000 0.533 156 G N 1.562 110.297 108.800 -0.109 0.000 3.444 156 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.685 156 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.685 156 G C -1.600 173.208 174.900 -0.153 0.000 1.145 156 G CA -0.628 44.348 45.100 -0.206 0.000 0.973 156 G HN 0.217 nan 8.290 nan 0.000 0.525 157 Q N 1.449 121.172 119.800 -0.128 0.000 2.310 157 Q HA 0.427 4.767 4.340 -0.001 0.000 0.270 157 Q C 0.884 176.825 176.000 -0.097 0.000 1.025 157 Q CA -0.801 54.969 55.803 -0.055 0.000 0.772 157 Q CB 1.524 30.298 28.738 0.060 0.000 1.253 157 Q HN 0.789 nan 8.270 nan 0.000 0.450 158 H N -0.014 119.076 119.070 0.033 0.000 2.421 158 H HA 0.013 4.568 4.556 -0.001 0.000 0.298 158 H C 0.432 175.777 175.328 0.028 0.000 1.087 158 H CA 1.009 57.069 56.048 0.021 0.000 1.330 158 H CB 0.516 30.288 29.762 0.016 0.000 1.388 158 H HN 0.154 nan 8.280 nan 0.000 0.526 159 V N 0.711 120.724 119.914 0.164 0.000 2.686 159 V HA 0.311 4.431 4.120 -0.001 0.000 0.306 159 V C -0.776 175.377 176.094 0.100 0.000 1.065 159 V CA -0.938 61.429 62.300 0.112 0.000 0.894 159 V CB 2.811 34.695 31.823 0.101 0.000 1.004 159 V HN -0.128 nan 8.190 nan 0.000 0.424 160 V N 3.294 123.252 119.914 0.073 0.000 2.448 160 V HA 0.857 4.977 4.120 -0.001 0.000 0.295 160 V C 0.203 176.312 176.094 0.024 0.000 1.025 160 V CA -0.385 61.952 62.300 0.061 0.000 0.859 160 V CB 1.817 33.681 31.823 0.070 0.000 0.988 160 V HN 1.052 nan 8.190 nan 0.000 0.431 161 A N 3.614 126.432 122.820 -0.003 0.000 2.331 161 A HA 1.005 5.324 4.320 -0.001 0.000 0.320 161 A C 0.130 177.682 177.584 -0.053 0.000 1.138 161 A CA 0.112 52.139 52.037 -0.015 0.000 0.790 161 A CB 1.560 20.564 19.000 0.008 0.000 1.206 161 A HN 1.244 nan 8.150 nan 0.000 0.470 162 G N 0.073 108.844 108.800 -0.049 0.000 2.606 162 G HA2 0.656 4.615 3.960 -0.001 0.000 0.300 162 G HA3 0.656 4.615 3.960 -0.001 0.000 0.300 162 G C -0.566 174.305 174.900 -0.048 0.000 1.360 162 G CA 0.161 45.229 45.100 -0.053 0.000 0.783 162 G HN 1.165 nan 8.290 nan 0.000 0.484 163 T N -0.789 113.750 114.554 -0.025 0.000 2.928 163 T HA 0.570 4.919 4.350 -0.001 0.000 0.284 163 T C -1.931 172.791 174.700 0.035 0.000 1.008 163 T CA -1.547 60.548 62.100 -0.009 0.000 1.057 163 T CB 2.365 71.252 68.868 0.032 0.000 1.018 163 T HN 0.115 nan 8.240 nan 0.000 0.493 164 P HA -0.040 nan 4.420 nan 0.000 0.215 164 P C 1.863 179.258 177.300 0.159 0.000 1.153 164 P CA 1.274 64.438 63.100 0.105 0.000 0.853 164 P CB -0.363 31.436 31.700 0.165 0.000 0.788 165 G N 0.282 109.184 108.800 0.170 0.000 2.587 165 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.217 165 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.217 165 G C 1.831 176.813 174.900 0.137 0.000 1.240 165 G CA 1.280 46.475 45.100 0.158 0.000 0.794 165 G HN 0.158 nan 8.290 nan 0.000 0.580 166 R N 0.185 120.739 120.500 0.090 0.000 2.091 166 R HA -0.014 4.325 4.340 -0.001 0.000 0.238 166 R C 2.637 178.971 176.300 0.057 0.000 1.136 166 R CA 1.591 57.726 56.100 0.058 0.000 0.959 166 R CB -1.086 29.237 30.300 0.038 0.000 0.856 166 R HN 0.246 nan 8.270 nan 0.000 0.437 167 V N 0.486 120.445 119.914 0.074 0.000 2.343 167 V HA -0.201 3.918 4.120 -0.001 0.000 0.247 167 V C 2.035 178.191 176.094 0.102 0.000 1.051 167 V CA 1.941 64.283 62.300 0.070 0.000 1.036 167 V CB -0.685 31.175 31.823 0.061 0.000 0.654 167 V HN 0.307 nan 8.190 nan 0.000 0.451 168 F N 1.392 121.326 119.950 -0.026 0.000 2.163 168 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 168 F C 2.216 177.968 175.800 -0.080 0.000 1.094 168 F CA 1.745 59.713 58.000 -0.053 0.000 1.290 168 F CB -0.622 38.373 39.000 -0.008 0.000 1.017 168 F HN 0.254 nan 8.300 nan 0.000 0.483 169 D N 0.188 120.505 120.400 -0.138 0.000 2.133 169 D HA -0.230 4.409 4.640 -0.001 0.000 0.192 169 D C 2.091 178.261 176.300 -0.217 0.000 1.001 169 D CA 1.702 55.572 54.000 -0.215 0.000 0.844 169 D CB -0.157 40.601 40.800 -0.070 0.000 0.944 169 D HN 0.169 nan 8.370 nan 0.000 0.447 170 M N -0.148 119.377 119.600 -0.125 0.000 2.374 170 M HA -0.018 4.461 4.480 -0.001 0.000 0.264 170 M C 2.348 178.546 176.300 -0.171 0.000 1.067 170 M CA 0.535 55.771 55.300 -0.106 0.000 1.103 170 M CB -0.534 32.046 32.600 -0.033 0.000 1.402 170 M HN 0.193 nan 8.290 nan 0.000 0.444 171 I N 0.184 120.607 120.570 -0.245 0.000 2.277 171 I HA -0.266 3.904 4.170 -0.001 0.000 0.243 171 I C 2.546 178.369 176.117 -0.489 0.000 1.094 171 I CA 0.972 62.067 61.300 -0.341 0.000 1.393 171 I CB -0.266 37.517 38.000 -0.362 0.000 1.078 171 I HN 0.323 nan 8.210 nan 0.000 0.417 172 R N 1.812 121.944 120.500 -0.613 0.000 2.193 172 R HA -0.088 4.252 4.340 -0.001 0.000 0.213 172 R C 2.047 178.165 176.300 -0.304 0.000 1.055 172 R CA 0.735 56.513 56.100 -0.536 0.000 0.995 172 R CB -0.479 29.432 30.300 -0.649 0.000 0.893 172 R HN 0.364 nan 8.270 nan 0.000 0.459 173 R N 1.210 121.554 120.500 -0.260 0.000 2.320 173 R HA 0.186 4.526 4.340 -0.001 0.000 0.211 173 R C -0.018 176.205 176.300 -0.129 0.000 0.931 173 R CA -0.084 55.919 56.100 -0.162 0.000 1.071 173 R CB 0.042 30.263 30.300 -0.131 0.000 1.025 173 R HN 0.119 nan 8.270 nan 0.000 0.495 174 R N -0.643 119.765 120.500 -0.153 0.000 3.774 174 R HA -0.166 4.173 4.340 -0.001 0.000 0.320 174 R C 0.581 176.831 176.300 -0.085 0.000 1.175 174 R CA 0.728 56.760 56.100 -0.113 0.000 0.849 174 R CB -2.296 27.956 30.300 -0.081 0.000 1.365 174 R HN 0.355 nan 8.270 nan 0.000 0.502 175 S N 0.064 115.712 115.700 -0.086 0.000 2.427 175 S HA 0.095 4.565 4.470 -0.001 0.000 0.224 175 S C 0.654 175.220 174.600 -0.056 0.000 1.047 175 S CA 0.107 58.270 58.200 -0.062 0.000 0.953 175 S CB 0.234 63.402 63.200 -0.053 0.000 0.824 175 S HN 0.252 nan 8.310 nan 0.000 0.502 176 L N 4.228 125.413 121.223 -0.064 0.000 2.261 176 L HA 0.482 4.821 4.340 -0.001 0.000 0.289 176 L C -0.672 176.164 176.870 -0.057 0.000 1.059 176 L CA -0.041 54.772 54.840 -0.046 0.000 0.816 176 L CB 0.434 42.472 42.059 -0.034 0.000 1.191 176 L HN 0.036 nan 8.230 nan 0.000 0.431 177 R N 2.994 123.469 120.500 -0.041 0.000 2.445 177 R HA 0.457 4.796 4.340 -0.001 0.000 0.308 177 R C 0.607 176.895 176.300 -0.019 0.000 0.961 177 R CA 0.158 56.239 56.100 -0.033 0.000 0.862 177 R CB 1.395 31.674 30.300 -0.036 0.000 1.144 177 R HN 0.735 nan 8.270 nan 0.000 0.447 178 T N -1.864 112.688 114.554 -0.004 0.000 3.084 178 T HA 0.058 4.407 4.350 -0.001 0.000 0.270 178 T C 1.265 175.964 174.700 -0.001 0.000 1.008 178 T CA -0.380 61.722 62.100 0.003 0.000 0.900 178 T CB 0.127 69.010 68.868 0.025 0.000 1.084 178 T HN 0.622 nan 8.240 nan 0.000 0.538 179 R N 1.417 121.915 120.500 -0.005 0.000 2.115 179 R HA 0.269 4.609 4.340 -0.001 0.000 0.230 179 R C 2.211 178.505 176.300 -0.009 0.000 1.111 179 R CA 1.238 57.334 56.100 -0.007 0.000 0.976 179 R CB -0.708 29.587 30.300 -0.008 0.000 0.870 179 R HN 0.316 nan 8.270 nan 0.000 0.445 180 A N 1.504 124.317 122.820 -0.011 0.000 2.238 180 A HA 0.227 4.546 4.320 -0.001 0.000 0.208 180 A C 0.944 178.527 177.584 -0.001 0.000 1.177 180 A CA -0.180 51.853 52.037 -0.007 0.000 0.804 180 A CB -0.155 18.838 19.000 -0.012 0.000 0.823 180 A HN 0.244 nan 8.150 nan 0.000 0.482 181 I N 0.564 121.131 120.570 -0.004 0.000 2.581 181 I HA -0.018 4.152 4.170 -0.001 0.000 0.285 181 I C 1.073 177.187 176.117 -0.006 0.000 1.129 181 I CA 0.371 61.669 61.300 -0.003 0.000 1.397 181 I CB 0.814 38.809 38.000 -0.008 0.000 1.399 181 I HN 0.246 nan 8.210 nan 0.000 0.537 182 K N 5.481 125.883 120.400 0.004 0.000 2.360 182 K HA 0.322 4.642 4.320 -0.001 0.000 0.196 182 K C 0.146 176.752 176.600 0.010 0.000 1.049 182 K CA 0.309 56.599 56.287 0.006 0.000 1.049 182 K CB 0.698 33.207 32.500 0.015 0.000 0.881 182 K HN 0.537 nan 8.250 nan 0.000 0.542 183 M N 1.759 121.365 119.600 0.011 0.000 2.271 183 M HA 0.282 4.761 4.480 -0.001 0.000 0.285 183 M C -2.062 174.239 176.300 0.001 0.000 1.059 183 M CA -1.035 54.273 55.300 0.013 0.000 0.940 183 M CB 1.820 34.434 32.600 0.024 0.000 1.636 183 M HN -0.102 nan 8.290 nan 0.000 0.460 184 L N 5.906 127.131 121.223 0.003 0.000 2.322 184 L HA 0.764 5.103 4.340 -0.001 0.000 0.281 184 L C -1.641 175.200 176.870 -0.047 0.000 1.014 184 L CA -0.392 54.442 54.840 -0.009 0.000 0.815 184 L CB 1.839 43.918 42.059 0.035 0.000 1.247 184 L HN 0.496 nan 8.230 nan 0.000 0.421 185 V N 6.405 126.243 119.914 -0.128 0.000 2.487 185 V HA 0.440 4.559 4.120 -0.001 0.000 0.298 185 V C -0.298 175.637 176.094 -0.265 0.000 1.028 185 V CA -0.560 61.584 62.300 -0.260 0.000 0.860 185 V CB 1.745 33.246 31.823 -0.536 0.000 0.991 185 V HN 0.581 nan 8.190 nan 0.000 0.427 186 L N 4.048 125.136 121.223 -0.224 0.000 2.277 186 L HA 0.515 4.855 4.340 -0.001 0.000 0.284 186 L C -0.340 176.395 176.870 -0.225 0.000 1.028 186 L CA -0.388 54.331 54.840 -0.202 0.000 0.835 186 L CB 1.277 43.253 42.059 -0.137 0.000 1.215 186 L HN 0.546 nan 8.230 nan 0.000 0.425 187 D N 3.353 123.600 120.400 -0.254 0.000 2.283 187 D HA 0.081 4.720 4.640 -0.001 0.000 0.248 187 D C 0.467 176.702 176.300 -0.108 0.000 1.072 187 D CA 0.186 54.096 54.000 -0.151 0.000 0.929 187 D CB 0.973 41.736 40.800 -0.062 0.000 1.182 187 D HN 0.395 nan 8.370 nan 0.000 0.433 188 E N 1.063 121.235 120.200 -0.048 0.000 2.360 188 E HA -0.253 4.097 4.350 -0.001 0.000 0.238 188 E C 0.890 177.435 176.600 -0.090 0.000 1.186 188 E CA 0.752 57.103 56.400 -0.082 0.000 0.719 188 E CB -1.881 27.731 29.700 -0.146 0.000 1.236 188 E HN 0.520 nan 8.360 nan 0.000 0.386 189 A N 1.203 123.989 122.820 -0.057 0.000 1.917 189 A HA -0.297 4.023 4.320 -0.001 0.000 0.219 189 A C 1.943 179.511 177.584 -0.028 0.000 1.182 189 A CA 2.183 54.187 52.037 -0.054 0.000 0.633 189 A CB -0.320 18.669 19.000 -0.018 0.000 0.819 189 A HN 0.512 nan 8.150 nan 0.000 0.448 190 D N -0.148 120.254 120.400 0.004 0.000 2.149 190 D HA -0.232 4.408 4.640 -0.001 0.000 0.198 190 D C 1.647 177.960 176.300 0.022 0.000 0.990 190 D CA 1.683 55.701 54.000 0.029 0.000 0.839 190 D CB -0.608 40.232 40.800 0.068 0.000 0.948 190 D HN 0.521 nan 8.370 nan 0.000 0.460 191 E N 0.106 120.300 120.200 -0.010 0.000 2.106 191 E HA -0.104 4.246 4.350 -0.001 0.000 0.192 191 E C 2.144 178.765 176.600 0.034 0.000 0.984 191 E CA 0.875 57.283 56.400 0.014 0.000 0.806 191 E CB -0.213 29.460 29.700 -0.045 0.000 0.750 191 E HN 0.155 nan 8.360 nan 0.000 0.458 192 M N -0.271 119.270 119.600 -0.097 0.000 2.476 192 M HA 0.035 4.515 4.480 -0.001 0.000 0.262 192 M C 1.331 177.615 176.300 -0.025 0.000 1.079 192 M CA 0.897 56.094 55.300 -0.171 0.000 1.104 192 M CB -0.175 32.269 32.600 -0.260 0.000 1.409 192 M HN 0.170 nan 8.290 nan 0.000 0.467 193 L N -0.483 120.736 121.223 -0.007 0.000 2.728 193 L HA 0.136 4.476 4.340 -0.001 0.000 0.238 193 L C 0.239 177.128 176.870 0.032 0.000 1.143 193 L CA -0.391 54.445 54.840 -0.007 0.000 0.937 193 L CB -0.182 41.878 42.059 0.002 0.000 1.225 193 L HN 0.127 nan 8.230 nan 0.000 0.507 194 N N 1.443 120.184 118.700 0.070 0.000 2.399 194 N HA 0.037 4.777 4.740 -0.001 0.000 0.250 194 N C 0.131 175.670 175.510 0.049 0.000 1.272 194 N CA 0.068 53.157 53.050 0.064 0.000 0.928 194 N CB 0.569 39.105 38.487 0.083 0.000 1.158 194 N HN 0.004 nan 8.380 nan 0.000 0.463 195 K N 0.077 120.489 120.400 0.020 0.000 2.527 195 K HA 0.101 4.421 4.320 -0.001 0.000 0.278 195 K C 0.966 177.554 176.600 -0.021 0.000 0.981 195 K CA 1.079 57.363 56.287 -0.005 0.000 1.009 195 K CB -0.080 32.414 32.500 -0.011 0.000 0.895 195 K HN 0.690 nan 8.250 nan 0.000 0.493 196 G N 3.415 112.183 108.800 -0.054 0.000 2.611 196 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.208 196 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.208 196 G C 0.771 175.537 174.900 -0.223 0.000 1.201 196 G CA 0.189 45.199 45.100 -0.149 0.000 0.739 196 G HN 0.621 nan 8.290 nan 0.000 0.528 197 F N 1.302 121.231 119.950 -0.035 0.000 2.500 197 F HA 0.315 4.841 4.527 -0.001 0.000 0.285 197 F C 2.535 178.297 175.800 -0.064 0.000 1.088 197 F CA 1.110 59.083 58.000 -0.046 0.000 1.432 197 F CB 0.097 39.068 39.000 -0.048 0.000 1.131 197 F HN 0.213 nan 8.300 nan 0.000 0.582 198 K N 1.184 121.651 120.400 0.112 0.000 2.059 198 K HA -0.332 3.988 4.320 -0.001 0.000 0.212 198 K C 1.959 178.559 176.600 0.001 0.000 1.050 198 K CA 2.278 58.570 56.287 0.008 0.000 0.927 198 K CB -0.266 32.217 32.500 -0.029 0.000 0.714 198 K HN 0.311 nan 8.250 nan 0.000 0.447 199 E N 0.236 120.445 120.200 0.015 0.000 2.118 199 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 199 E C 2.019 178.625 176.600 0.010 0.000 0.992 199 E CA 1.553 57.972 56.400 0.032 0.000 0.804 199 E CB 0.059 29.764 29.700 0.008 0.000 0.741 199 E HN 0.454 nan 8.360 nan 0.000 0.458 200 Q N -0.228 119.577 119.800 0.008 0.000 2.119 200 Q HA -0.149 4.190 4.340 -0.001 0.000 0.201 200 Q C 2.185 178.149 176.000 -0.061 0.000 0.972 200 Q CA 0.992 56.773 55.803 -0.037 0.000 0.847 200 Q CB 0.015 28.819 28.738 0.110 0.000 0.903 200 Q HN 0.378 nan 8.270 nan 0.000 0.433 201 I N -0.019 120.545 120.570 -0.010 0.000 2.179 201 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 201 I C 2.242 178.348 176.117 -0.019 0.000 1.088 201 I CA 1.414 62.684 61.300 -0.049 0.000 1.357 201 I CB -1.359 36.565 38.000 -0.125 0.000 1.051 201 I HN 0.226 nan 8.210 nan 0.000 0.409 202 Y N 2.263 122.464 120.300 -0.165 0.000 2.181 202 Y HA -0.261 4.289 4.550 -0.001 0.000 0.288 202 Y C 2.309 178.170 175.900 -0.066 0.000 1.146 202 Y CA 1.608 59.623 58.100 -0.141 0.000 1.164 202 Y CB -0.528 37.841 38.460 -0.153 0.000 0.982 202 Y HN 0.208 nan 8.280 nan 0.000 0.515 203 D N -0.586 119.641 120.400 -0.288 0.000 2.158 203 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 203 D C 2.365 178.526 176.300 -0.232 0.000 0.995 203 D CA 1.706 55.412 54.000 -0.490 0.000 0.846 203 D CB -0.243 39.958 40.800 -0.998 0.000 0.941 203 D HN 0.325 nan 8.370 nan 0.000 0.456 204 V N 0.016 119.863 119.914 -0.113 0.000 2.407 204 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 204 V C 2.117 178.302 176.094 0.151 0.000 1.041 204 V CA 1.059 63.428 62.300 0.115 0.000 1.040 204 V CB -0.650 31.221 31.823 0.080 0.000 0.671 204 V HN 0.182 nan 8.190 nan 0.000 0.455 205 Y N 1.528 121.796 120.300 -0.053 0.000 2.193 205 Y HA -0.278 4.272 4.550 -0.001 0.000 0.285 205 Y C 2.704 178.566 175.900 -0.063 0.000 1.166 205 Y CA 1.776 59.850 58.100 -0.042 0.000 1.181 205 Y CB -0.116 38.321 38.460 -0.038 0.000 0.976 205 Y HN 0.111 nan 8.280 nan 0.000 0.520 206 R N -1.203 119.287 120.500 -0.017 0.000 2.152 206 R HA -0.206 4.134 4.340 -0.001 0.000 0.232 206 R C 1.338 177.495 176.300 -0.239 0.000 1.117 206 R CA 1.650 57.635 56.100 -0.193 0.000 0.981 206 R CB -0.632 29.416 30.300 -0.419 0.000 0.870 206 R HN 0.473 nan 8.270 nan 0.000 0.451 207 Y N 0.419 120.683 120.300 -0.060 0.000 2.466 207 Y HA 0.167 4.717 4.550 -0.001 0.000 0.272 207 Y C 0.897 176.754 175.900 -0.072 0.000 1.169 207 Y CA -0.176 57.903 58.100 -0.036 0.000 1.285 207 Y CB 0.281 38.755 38.460 0.023 0.000 1.078 207 Y HN -0.114 nan 8.280 nan 0.000 0.523 208 L N 0.663 121.870 121.223 -0.027 0.000 2.416 208 L HA 0.364 4.704 4.340 -0.001 0.000 0.262 208 L C -2.160 174.638 176.870 -0.119 0.000 1.093 208 L CA -2.310 52.478 54.840 -0.087 0.000 0.801 208 L CB 0.253 42.209 42.059 -0.171 0.000 1.191 208 L HN -0.182 nan 8.230 nan 0.000 0.459 209 P HA 0.119 nan 4.420 nan 0.000 0.272 209 P C -2.037 175.209 177.300 -0.090 0.000 1.223 209 P CA -0.959 62.102 63.100 -0.065 0.000 0.784 209 P CB 0.136 31.812 31.700 -0.039 0.000 0.923 210 P HA -0.220 nan 4.420 nan 0.000 0.217 210 P C 0.574 177.851 177.300 -0.038 0.000 1.162 210 P CA 2.020 65.092 63.100 -0.047 0.000 0.901 210 P CB -0.271 31.417 31.700 -0.020 0.000 0.793 211 A N -1.568 121.237 122.820 -0.025 0.000 2.833 211 A HA 0.210 4.530 4.320 -0.001 0.000 0.293 211 A C 0.314 177.893 177.584 -0.007 0.000 1.338 211 A CA -0.078 51.956 52.037 -0.005 0.000 0.959 211 A CB -1.108 17.895 19.000 0.005 0.000 1.094 211 A HN 0.043 nan 8.150 nan 0.000 0.569 212 T N 1.836 116.368 114.554 -0.037 0.000 2.831 212 T HA 0.064 4.414 4.350 -0.001 0.000 0.291 212 T C 0.404 175.114 174.700 0.016 0.000 0.981 212 T CA 0.409 62.490 62.100 -0.031 0.000 1.174 212 T CB 0.220 69.034 68.868 -0.090 0.000 0.929 212 T HN 0.693 nan 8.240 nan 0.000 0.532 213 Q N 3.217 123.033 119.800 0.027 0.000 2.337 213 Q HA 0.234 4.573 4.340 -0.001 0.000 0.270 213 Q C -1.091 174.949 176.000 0.066 0.000 1.002 213 Q CA -0.247 55.585 55.803 0.048 0.000 0.888 213 Q CB 0.531 29.293 28.738 0.039 0.000 1.222 213 Q HN 0.428 nan 8.270 nan 0.000 0.400 214 V N 4.903 124.876 119.914 0.097 0.000 2.417 214 V HA 0.409 4.528 4.120 -0.001 0.000 0.291 214 V C -0.531 175.614 176.094 0.086 0.000 1.024 214 V CA -0.691 61.686 62.300 0.129 0.000 0.861 214 V CB 1.782 33.756 31.823 0.253 0.000 0.985 214 V HN 0.644 nan 8.190 nan 0.000 0.436 215 V N 6.546 126.488 119.914 0.047 0.000 2.483 215 V HA 0.505 4.625 4.120 -0.001 0.000 0.297 215 V C -0.410 175.675 176.094 -0.014 0.000 1.027 215 V CA -0.457 61.851 62.300 0.015 0.000 0.855 215 V CB 1.821 33.638 31.823 -0.010 0.000 0.995 215 V HN 0.631 nan 8.190 nan 0.000 0.424 216 L N 5.893 127.125 121.223 0.015 0.000 2.322 216 L HA 0.655 4.994 4.340 -0.001 0.000 0.281 216 L C -0.976 175.901 176.870 0.011 0.000 1.014 216 L CA -0.584 54.261 54.840 0.007 0.000 0.815 216 L CB 1.903 43.989 42.059 0.044 0.000 1.247 216 L HN 0.395 nan 8.230 nan 0.000 0.421 217 I N 2.347 122.917 120.570 0.000 0.000 2.468 217 I HA 0.483 4.652 4.170 -0.001 0.000 0.285 217 I C -0.387 175.770 176.117 0.066 0.000 1.039 217 I CA -0.065 61.272 61.300 0.060 0.000 1.074 217 I CB 1.682 39.751 38.000 0.116 0.000 1.228 217 I HN 0.556 nan 8.210 nan 0.000 0.436 218 S N 2.847 118.600 115.700 0.087 0.000 2.543 218 S HA 0.641 5.111 4.470 -0.001 0.000 0.274 218 S C 0.565 175.242 174.600 0.127 0.000 1.149 218 S CA 0.179 58.449 58.200 0.117 0.000 0.866 218 S CB 1.889 65.151 63.200 0.104 0.000 1.111 218 S HN 0.715 nan 8.310 nan 0.000 0.457 219 A N 1.834 124.758 122.820 0.173 0.000 1.969 219 A HA 0.177 4.496 4.320 -0.001 0.000 0.218 219 A C 1.044 178.666 177.584 0.064 0.000 1.169 219 A CA 1.751 53.833 52.037 0.075 0.000 0.635 219 A CB -0.726 18.258 19.000 -0.027 0.000 0.810 219 A HN 1.157 nan 8.150 nan 0.000 0.445 220 T N -1.529 113.122 114.554 0.161 0.000 2.772 220 T HA 0.662 5.012 4.350 -0.001 0.000 0.288 220 T C -0.695 174.098 174.700 0.154 0.000 0.994 220 T CA -0.448 61.756 62.100 0.174 0.000 0.951 220 T CB 1.010 70.035 68.868 0.261 0.000 0.933 220 T HN 0.095 nan 8.240 nan 0.000 0.447 221 L N 4.315 125.608 121.223 0.115 0.000 2.457 221 L HA 0.387 4.727 4.340 -0.001 0.000 0.252 221 L C -2.453 174.464 176.870 0.079 0.000 1.132 221 L CA -2.082 52.798 54.840 0.066 0.000 0.938 221 L CB 1.104 43.167 42.059 0.008 0.000 1.246 221 L HN 0.409 nan 8.230 nan 0.000 0.476 222 P HA -0.089 nan 4.420 nan 0.000 0.265 222 P C 0.738 178.103 177.300 0.108 0.000 1.187 222 P CA 0.082 63.264 63.100 0.136 0.000 0.766 222 P CB 0.532 32.301 31.700 0.116 0.000 0.820 223 H N 3.496 122.610 119.070 0.073 0.000 2.387 223 H HA -0.175 4.381 4.556 0.000 0.000 0.299 223 H C 1.417 176.781 175.328 0.060 0.000 1.099 223 H CA 2.186 58.285 56.048 0.085 0.000 1.315 223 H CB 0.268 30.122 29.762 0.154 0.000 1.380 223 H HN 0.607 nan 8.280 nan 0.000 0.513 224 E N -0.122 120.190 120.200 0.186 0.000 2.338 224 E HA -0.099 4.250 4.350 -0.001 0.000 0.197 224 E C 1.921 178.535 176.600 0.024 0.000 1.007 224 E CA 0.559 57.028 56.400 0.114 0.000 0.849 224 E CB -0.007 29.758 29.700 0.107 0.000 0.774 224 E HN 0.345 nan 8.360 nan 0.000 0.506 225 I N 1.403 121.967 120.570 -0.009 0.000 2.277 225 I HA -0.133 4.036 4.170 -0.001 0.000 0.243 225 I C 2.451 178.481 176.117 -0.146 0.000 1.094 225 I CA 0.784 62.064 61.300 -0.034 0.000 1.393 225 I CB -0.818 37.177 38.000 -0.007 0.000 1.078 225 I HN 0.226 nan 8.210 nan 0.000 0.417 226 L N 0.434 121.466 121.223 -0.319 0.000 2.261 226 L HA -0.202 4.138 4.340 -0.001 0.000 0.216 226 L C 2.221 178.736 176.870 -0.591 0.000 1.114 226 L CA 1.186 55.606 54.840 -0.700 0.000 0.777 226 L CB -0.462 40.774 42.059 -1.372 0.000 0.910 226 L HN 0.314 nan 8.230 nan 0.000 0.440 227 E N -0.009 120.046 120.200 -0.240 0.000 2.230 227 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 227 E C 2.064 178.648 176.600 -0.027 0.000 0.987 227 E CA 0.830 57.236 56.400 0.010 0.000 0.841 227 E CB 0.062 29.810 29.700 0.081 0.000 0.783 227 E HN 0.567 nan 8.360 nan 0.000 0.481 228 M N -1.044 118.516 119.600 -0.066 0.000 2.428 228 M HA 0.205 4.685 4.480 -0.001 0.000 0.239 228 M C 1.295 177.503 176.300 -0.152 0.000 1.121 228 M CA 0.648 55.927 55.300 -0.034 0.000 1.019 228 M CB 0.407 33.034 32.600 0.045 0.000 1.485 228 M HN -0.247 nan 8.290 nan 0.000 0.484 229 T N 2.453 116.822 114.554 -0.307 0.000 2.995 229 T HA -0.049 4.301 4.350 -0.001 0.000 0.269 229 T C 1.694 175.973 174.700 -0.702 0.000 1.091 229 T CA 1.664 63.358 62.100 -0.678 0.000 1.128 229 T CB -0.433 68.178 68.868 -0.429 0.000 0.891 229 T HN 0.705 nan 8.240 nan 0.000 0.492 230 N N 0.753 119.245 118.700 -0.347 0.000 2.459 230 N HA -0.092 4.647 4.740 -0.001 0.000 0.181 230 N C 1.345 176.725 175.510 -0.216 0.000 1.046 230 N CA 0.630 53.545 53.050 -0.225 0.000 0.904 230 N CB -0.042 38.388 38.487 -0.095 0.000 0.964 230 N HN 0.214 nan 8.380 nan 0.000 0.444 231 K N 0.538 120.788 120.400 -0.251 0.000 2.366 231 K HA -0.023 4.296 4.320 -0.001 0.000 0.198 231 K C 0.646 177.239 176.600 -0.012 0.000 1.044 231 K CA 0.577 56.814 56.287 -0.084 0.000 0.973 231 K CB -0.158 32.358 32.500 0.026 0.000 0.767 231 K HN 0.555 nan 8.250 nan 0.000 0.475 232 F N -2.567 117.325 119.950 -0.098 0.000 2.936 232 F HA 0.455 4.981 4.527 -0.001 0.000 0.334 232 F C -0.044 175.768 175.800 0.020 0.000 1.170 232 F CA -0.888 57.042 58.000 -0.116 0.000 1.104 232 F CB -0.039 38.710 39.000 -0.419 0.000 1.216 232 F HN -0.302 nan 8.300 nan 0.000 0.518 233 M N 1.445 120.884 119.600 -0.268 0.000 2.572 233 M HA 0.544 5.024 4.480 -0.001 0.000 0.299 233 M C -0.715 175.541 176.300 -0.073 0.000 1.205 233 M CA -0.748 54.482 55.300 -0.116 0.000 0.876 233 M CB 2.766 35.223 32.600 -0.239 0.000 1.728 233 M HN 0.135 nan 8.290 nan 0.000 0.458 234 T N -2.178 112.370 114.554 -0.011 0.000 2.841 234 T HA 0.336 4.686 4.350 -0.001 0.000 0.285 234 T C -0.182 174.515 174.700 -0.004 0.000 0.991 234 T CA -0.496 61.600 62.100 -0.007 0.000 0.966 234 T CB 1.082 69.962 68.868 0.019 0.000 0.962 234 T HN 0.823 nan 8.240 nan 0.000 0.438 235 D N 3.419 123.814 120.400 -0.009 0.000 2.720 235 D HA -0.103 4.536 4.640 -0.001 0.000 0.229 235 D C -1.874 174.428 176.300 0.004 0.000 1.198 235 D CA 0.437 54.437 54.000 0.001 0.000 0.639 235 D CB -0.259 40.545 40.800 0.007 0.000 1.003 235 D HN 0.612 nan 8.370 nan 0.000 0.411 236 P HA 0.097 nan 4.420 nan 0.000 0.272 236 P C 0.377 177.684 177.300 0.011 0.000 1.223 236 P CA -0.606 62.493 63.100 -0.002 0.000 0.784 236 P CB 0.705 32.388 31.700 -0.029 0.000 0.923 237 I N 3.001 123.582 120.570 0.017 0.000 2.529 237 I HA 0.172 4.341 4.170 -0.001 0.000 0.284 237 I C 1.293 177.423 176.117 0.022 0.000 1.082 237 I CA -0.043 61.271 61.300 0.023 0.000 1.406 237 I CB -0.029 37.987 38.000 0.027 0.000 1.405 237 I HN 0.345 nan 8.210 nan 0.000 0.548 238 R N 6.201 126.718 120.500 0.029 0.000 2.494 238 R HA 0.667 5.007 4.340 -0.001 0.000 0.305 238 R C -1.025 175.294 176.300 0.032 0.000 0.959 238 R CA -0.710 55.406 56.100 0.027 0.000 0.864 238 R CB 2.085 32.411 30.300 0.043 0.000 1.159 238 R HN 0.445 nan 8.270 nan 0.000 0.446 239 I N 4.807 125.394 120.570 0.028 0.000 2.411 239 I HA 0.348 4.517 4.170 -0.001 0.000 0.284 239 I C -0.714 175.421 176.117 0.030 0.000 1.012 239 I CA -0.306 61.013 61.300 0.031 0.000 1.119 239 I CB 1.276 39.295 38.000 0.031 0.000 1.261 239 I HN 0.310 nan 8.210 nan 0.000 0.448 240 L N 6.380 127.623 121.223 0.035 0.000 2.341 240 L HA 0.731 5.071 4.340 -0.001 0.000 0.267 240 L C -0.855 176.037 176.870 0.036 0.000 1.009 240 L CA -1.170 53.692 54.840 0.038 0.000 0.819 240 L CB 2.485 44.578 42.059 0.055 0.000 1.323 240 L HN 0.165 nan 8.230 nan 0.000 0.425 241 V N 1.596 121.531 119.914 0.035 0.000 2.487 241 V HA 0.312 4.431 4.120 -0.001 0.000 0.298 241 V C -0.046 176.068 176.094 0.033 0.000 1.028 241 V CA -1.039 61.277 62.300 0.026 0.000 0.860 241 V CB 1.742 33.573 31.823 0.014 0.000 0.991 241 V HN 0.651 nan 8.190 nan 0.000 0.427 242 K N 3.098 123.513 120.400 0.026 0.000 2.380 242 K HA 0.103 4.423 4.320 -0.001 0.000 0.267 242 K C 1.383 177.993 176.600 0.017 0.000 0.990 242 K CA -0.204 56.096 56.287 0.022 0.000 0.946 242 K CB 0.784 33.290 32.500 0.010 0.000 0.937 242 K HN 0.745 nan 8.250 nan 0.000 0.491 243 R N 1.039 121.537 120.500 -0.003 0.000 2.189 243 R HA -0.115 4.224 4.340 -0.001 0.000 0.223 243 R C 0.472 176.811 176.300 0.066 0.000 1.092 243 R CA 1.716 57.833 56.100 0.027 0.000 0.989 243 R CB -0.219 29.966 30.300 -0.192 0.000 0.876 243 R HN 0.636 nan 8.270 nan 0.000 0.457 244 D N 0.634 121.030 120.400 -0.006 0.000 2.325 244 D HA -0.033 4.606 4.640 -0.001 0.000 0.225 244 D C 0.369 176.674 176.300 0.009 0.000 1.096 244 D CA 0.104 54.111 54.000 0.011 0.000 0.844 244 D CB 0.221 41.007 40.800 -0.023 0.000 0.925 244 D HN 0.516 nan 8.370 nan 0.000 0.513 245 E N -0.544 119.657 120.200 0.002 0.000 2.583 245 E HA 0.127 4.477 4.350 -0.001 0.000 0.213 245 E C 1.094 177.676 176.600 -0.029 0.000 0.989 245 E CA -0.227 56.165 56.400 -0.013 0.000 0.991 245 E CB 0.581 30.274 29.700 -0.011 0.000 1.040 245 E HN 0.034 nan 8.360 nan 0.000 0.481 246 L N 1.355 122.557 121.223 -0.036 0.000 2.209 246 L HA 0.036 4.376 4.340 -0.001 0.000 0.207 246 L C 1.173 177.958 176.870 -0.142 0.000 1.094 246 L CA 1.234 56.022 54.840 -0.087 0.000 0.790 246 L CB -0.053 41.947 42.059 -0.099 0.000 0.932 246 L HN 0.021 nan 8.230 nan 0.000 0.447 247 T N -1.099 113.370 114.554 -0.142 0.000 2.918 247 T HA 0.280 4.629 4.350 -0.001 0.000 0.302 247 T C 0.190 174.832 174.700 -0.096 0.000 1.045 247 T CA -0.604 61.411 62.100 -0.142 0.000 1.114 247 T CB 0.420 69.233 68.868 -0.091 0.000 0.965 247 T HN 0.086 nan 8.240 nan 0.000 0.540 248 L N 2.801 123.966 121.223 -0.097 0.000 2.319 248 L HA 0.231 4.571 4.340 -0.001 0.000 0.280 248 L C 1.452 178.282 176.870 -0.066 0.000 1.099 248 L CA -0.632 54.160 54.840 -0.081 0.000 0.828 248 L CB 0.672 42.682 42.059 -0.081 0.000 1.150 248 L HN 0.774 nan 8.230 nan 0.000 0.442 249 E N 2.173 122.339 120.200 -0.058 0.000 2.219 249 E HA -0.163 4.186 4.350 -0.001 0.000 0.198 249 E C 1.839 178.412 176.600 -0.045 0.000 0.998 249 E CA 1.305 57.677 56.400 -0.046 0.000 0.818 249 E CB -0.009 29.666 29.700 -0.041 0.000 0.741 249 E HN 0.880 nan 8.360 nan 0.000 0.477 250 G N -0.248 108.522 108.800 -0.049 0.000 2.777 250 G HA2 0.090 4.049 3.960 -0.001 0.000 0.211 250 G HA3 0.090 4.049 3.960 -0.001 0.000 0.211 250 G C 0.419 175.298 174.900 -0.036 0.000 1.149 250 G CA -0.254 44.823 45.100 -0.038 0.000 0.785 250 G HN 0.116 nan 8.290 nan 0.000 0.536 251 I N 1.752 122.290 120.570 -0.054 0.000 2.328 251 I HA 0.282 4.452 4.170 -0.001 0.000 0.287 251 I C -0.566 175.484 176.117 -0.111 0.000 1.012 251 I CA -0.874 60.388 61.300 -0.063 0.000 1.195 251 I CB 1.629 39.588 38.000 -0.069 0.000 1.350 251 I HN -0.229 nan 8.210 nan 0.000 0.464 252 K N 6.526 126.841 120.400 -0.142 0.000 2.234 252 K HA 0.441 4.761 4.320 -0.001 0.000 0.282 252 K C -0.526 175.711 176.600 -0.606 0.000 1.039 252 K CA -0.407 55.670 56.287 -0.350 0.000 0.928 252 K CB 1.406 33.757 32.500 -0.249 0.000 1.039 252 K HN 0.546 nan 8.250 nan 0.000 0.470 253 Q N 2.046 121.393 119.800 -0.754 0.000 2.342 253 Q HA 0.643 4.982 4.340 -0.001 0.000 0.267 253 Q C -0.790 174.753 176.000 -0.761 0.000 1.038 253 Q CA -0.572 54.926 55.803 -0.507 0.000 0.832 253 Q CB 1.664 30.355 28.738 -0.078 0.000 1.323 253 Q HN 0.402 nan 8.270 nan 0.000 0.448 254 F N 0.666 120.681 119.950 0.108 0.000 2.715 254 F HA 0.671 5.197 4.527 -0.001 0.000 0.318 254 F C -0.868 175.024 175.800 0.153 0.000 1.141 254 F CA -1.209 56.804 58.000 0.021 0.000 0.950 254 F CB 1.426 40.411 39.000 -0.026 0.000 1.374 254 F HN 0.536 nan 8.300 nan 0.000 0.477 255 F N -0.880 119.275 119.950 0.342 0.000 2.613 255 F HA 0.918 5.443 4.527 -0.002 0.000 0.314 255 F C -1.796 174.138 175.800 0.224 0.000 1.075 255 F CA -1.698 56.461 58.000 0.266 0.000 0.945 255 F CB 0.996 40.111 39.000 0.191 0.000 1.310 255 F HN 0.162 nan 8.300 nan 0.000 0.467 256 V N 2.012 122.263 119.914 0.562 0.000 2.444 256 V HA 0.754 4.874 4.120 -0.001 0.000 0.294 256 V C -0.213 176.074 176.094 0.322 0.000 1.022 256 V CA -0.864 61.642 62.300 0.344 0.000 0.850 256 V CB 1.172 33.067 31.823 0.121 0.000 0.992 256 V HN 1.175 nan 8.190 nan 0.000 0.426 257 A N 5.210 128.213 122.820 0.305 0.000 2.279 257 A HA 0.721 5.041 4.320 -0.001 0.000 0.306 257 A C -0.061 177.573 177.584 0.083 0.000 1.300 257 A CA -0.389 51.736 52.037 0.147 0.000 0.925 257 A CB 0.628 19.703 19.000 0.126 0.000 1.152 257 A HN 1.243 nan 8.150 nan 0.000 0.544 258 V N 0.814 120.753 119.914 0.041 0.000 2.837 258 V HA 0.474 4.593 4.120 -0.001 0.000 0.310 258 V C 0.972 177.119 176.094 0.089 0.000 1.059 258 V CA -0.356 61.988 62.300 0.074 0.000 1.004 258 V CB 1.683 33.522 31.823 0.027 0.000 1.045 258 V HN 0.898 nan 8.190 nan 0.000 0.465 259 E N 2.215 122.533 120.200 0.197 0.000 2.299 259 E HA 0.049 4.398 4.350 -0.001 0.000 0.193 259 E C 0.514 177.064 176.600 -0.083 0.000 0.998 259 E CA 0.369 56.837 56.400 0.113 0.000 0.851 259 E CB 0.400 30.250 29.700 0.251 0.000 0.795 259 E HN 0.890 nan 8.360 nan 0.000 0.492 260 R N -0.925 119.405 120.500 -0.284 0.000 2.663 260 R HA 0.232 4.572 4.340 -0.001 0.000 0.267 260 R C 0.523 176.616 176.300 -0.346 0.000 1.038 260 R CA -0.532 55.319 56.100 -0.416 0.000 0.886 260 R CB 0.512 30.399 30.300 -0.689 0.000 1.249 260 R HN -0.298 nan 8.270 nan 0.000 0.463 261 E N 1.645 121.718 120.200 -0.212 0.000 2.113 261 E HA -0.297 4.052 4.350 -0.001 0.000 0.210 261 E C 0.831 177.425 176.600 -0.010 0.000 1.040 261 E CA 2.738 59.088 56.400 -0.083 0.000 0.847 261 E CB -0.049 29.616 29.700 -0.059 0.000 0.755 261 E HN 0.746 nan 8.360 nan 0.000 0.459 262 E N -0.257 119.871 120.200 -0.120 0.000 2.114 262 E HA -0.204 4.145 4.350 -0.001 0.000 0.199 262 E C 2.010 178.844 176.600 0.391 0.000 1.008 262 E CA 1.815 58.252 56.400 0.061 0.000 0.810 262 E CB -0.698 28.884 29.700 -0.196 0.000 0.739 262 E HN 0.567 nan 8.360 nan 0.000 0.456 263 W N 0.851 122.206 121.300 0.093 0.000 2.611 263 W HA -0.083 4.577 4.660 -0.001 0.000 0.251 263 W C 1.891 178.386 176.519 -0.039 0.000 1.265 263 W CA -0.177 57.190 57.345 0.036 0.000 1.295 263 W CB -0.012 29.434 29.460 -0.023 0.000 1.129 263 W HN 0.064 nan 8.180 nan 0.000 0.630 264 K N 0.169 120.674 120.400 0.175 0.000 2.057 264 K HA -0.214 4.105 4.320 -0.001 0.000 0.207 264 K C 1.785 178.509 176.600 0.207 0.000 1.049 264 K CA 1.578 57.808 56.287 -0.095 0.000 0.931 264 K CB -0.618 31.710 32.500 -0.287 0.000 0.714 264 K HN 0.060 nan 8.250 nan 0.000 0.440 265 F N 2.916 123.062 119.950 0.327 0.000 2.069 265 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 265 F C 1.668 177.561 175.800 0.155 0.000 1.113 265 F CA 1.773 59.963 58.000 0.317 0.000 1.214 265 F CB -0.291 38.876 39.000 0.279 0.000 0.978 265 F HN 0.068 nan 8.300 nan 0.000 0.474 266 D N -0.850 119.584 120.400 0.057 0.000 2.178 266 D HA -0.136 4.503 4.640 -0.001 0.000 0.202 266 D C 2.139 178.339 176.300 -0.167 0.000 0.974 266 D CA 1.779 55.697 54.000 -0.138 0.000 0.841 266 D CB -0.406 40.397 40.800 0.004 0.000 0.953 266 D HN 0.344 nan 8.370 nan 0.000 0.478 267 T N 1.871 116.351 114.554 -0.123 0.000 2.674 267 T HA -0.144 4.206 4.350 -0.001 0.000 0.265 267 T C 2.012 176.663 174.700 -0.082 0.000 1.039 267 T CA 0.478 62.476 62.100 -0.170 0.000 1.150 267 T CB -0.391 68.238 68.868 -0.397 0.000 0.864 267 T HN 0.020 nan 8.240 nan 0.000 0.427 268 L N 1.197 122.432 121.223 0.020 0.000 1.990 268 L HA -0.123 4.216 4.340 -0.001 0.000 0.213 268 L C 2.553 179.334 176.870 -0.149 0.000 1.072 268 L CA 1.674 56.603 54.840 0.148 0.000 0.755 268 L CB -1.049 41.213 42.059 0.339 0.000 0.889 268 L HN 0.354 nan 8.230 nan 0.000 0.432 269 C N -0.390 118.632 119.300 -0.463 0.000 2.403 269 C HA -0.186 4.273 4.460 -0.001 0.000 0.277 269 C C 2.476 177.280 174.990 -0.311 0.000 1.248 269 C CA 1.078 59.644 59.018 -0.754 0.000 1.762 269 C CB -1.330 25.876 27.740 -0.890 0.000 2.014 269 C HN 0.698 nan 8.230 nan 0.000 0.486 270 D N 0.013 120.316 120.400 -0.161 0.000 2.178 270 D HA -0.092 4.548 4.640 -0.001 0.000 0.202 270 D C 1.763 178.067 176.300 0.006 0.000 0.974 270 D CA 0.740 54.712 54.000 -0.048 0.000 0.841 270 D CB -0.092 40.675 40.800 -0.055 0.000 0.953 270 D HN 0.158 nan 8.370 nan 0.000 0.478 271 L N 0.120 121.351 121.223 0.014 0.000 2.478 271 L HA 0.015 4.355 4.340 -0.001 0.000 0.223 271 L C 1.452 178.350 176.870 0.048 0.000 1.140 271 L CA 0.796 55.666 54.840 0.050 0.000 0.842 271 L CB -1.281 40.841 42.059 0.105 0.000 0.953 271 L HN 0.211 nan 8.230 nan 0.000 0.452 272 Y N 0.959 121.214 120.300 -0.075 0.000 2.139 272 Y HA -0.331 4.218 4.550 -0.001 0.000 0.282 272 Y C 2.199 178.120 175.900 0.036 0.000 1.179 272 Y CA 2.128 60.200 58.100 -0.046 0.000 1.161 272 Y CB 0.059 38.467 38.460 -0.086 0.000 0.970 272 Y HN 0.272 nan 8.280 nan 0.000 0.511 273 D N -1.300 119.183 120.400 0.138 0.000 2.219 273 D HA -0.125 4.515 4.640 -0.001 0.000 0.205 273 D C 2.061 178.341 176.300 -0.033 0.000 0.970 273 D CA 1.675 55.711 54.000 0.061 0.000 0.851 273 D CB -0.293 40.574 40.800 0.112 0.000 0.943 273 D HN 0.389 nan 8.370 nan 0.000 0.488 274 T N 0.826 115.362 114.554 -0.030 0.000 2.857 274 T HA 0.018 4.368 4.350 -0.001 0.000 0.266 274 T C 2.218 176.873 174.700 -0.075 0.000 1.048 274 T CA 0.284 62.363 62.100 -0.034 0.000 1.139 274 T CB -0.013 68.851 68.868 -0.006 0.000 0.874 274 T HN 0.126 nan 8.240 nan 0.000 0.455 275 L N 1.462 122.601 121.223 -0.141 0.000 2.017 275 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 275 L C 2.927 179.670 176.870 -0.212 0.000 1.073 275 L CA 1.664 56.393 54.840 -0.185 0.000 0.745 275 L CB -1.168 40.722 42.059 -0.282 0.000 0.894 275 L HN 0.416 nan 8.230 nan 0.000 0.432 276 T N -2.889 111.480 114.554 -0.309 0.000 3.160 276 T HA 0.038 4.388 4.350 -0.001 0.000 0.257 276 T C 1.711 176.347 174.700 -0.106 0.000 1.147 276 T CA 0.133 62.098 62.100 -0.225 0.000 1.064 276 T CB -0.392 68.329 68.868 -0.245 0.000 0.949 276 T HN 0.173 nan 8.240 nan 0.000 0.526 277 I N 1.818 122.338 120.570 -0.083 0.000 2.113 277 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 277 I C 2.249 178.342 176.117 -0.041 0.000 1.064 277 I CA 1.729 63.002 61.300 -0.044 0.000 1.320 277 I CB -0.580 37.402 38.000 -0.029 0.000 1.028 277 I HN 0.443 nan 8.210 nan 0.000 0.406 278 T N -2.155 112.371 114.554 -0.045 0.000 2.312 278 T HA 0.288 4.637 4.350 -0.001 0.000 0.175 278 T C 0.085 174.746 174.700 -0.064 0.000 0.727 278 T CA -0.455 61.616 62.100 -0.048 0.000 1.333 278 T CB 0.478 69.325 68.868 -0.035 0.000 2.928 278 T HN 0.080 nan 8.240 nan 0.000 0.403 279 Q N -0.512 119.253 119.800 -0.057 0.000 2.456 279 Q HA 0.742 5.081 4.340 -0.001 0.000 0.283 279 Q C -1.730 174.285 176.000 0.025 0.000 1.084 279 Q CA -0.996 54.783 55.803 -0.041 0.000 0.801 279 Q CB 2.754 31.376 28.738 -0.194 0.000 1.434 279 Q HN 0.760 nan 8.270 nan 0.000 0.419 280 A N 0.741 123.616 122.820 0.092 0.000 2.587 280 A HA 0.815 5.135 4.320 -0.001 0.000 0.293 280 A C -1.573 175.990 177.584 -0.035 0.000 1.087 280 A CA -0.481 51.575 52.037 0.031 0.000 0.692 280 A CB 1.712 20.690 19.000 -0.038 0.000 1.291 280 A HN 0.342 nan 8.150 nan 0.000 0.407 281 V N 1.365 121.194 119.914 -0.143 0.000 2.588 281 V HA 0.535 4.655 4.120 -0.001 0.000 0.304 281 V C -0.814 175.059 176.094 -0.368 0.000 1.042 281 V CA -0.182 61.864 62.300 -0.424 0.000 0.877 281 V CB 1.592 33.094 31.823 -0.535 0.000 0.996 281 V HN 0.696 nan 8.190 nan 0.000 0.425 282 I N 4.579 124.880 120.570 -0.449 0.000 2.411 282 I HA 0.451 4.620 4.170 -0.001 0.000 0.284 282 I C -1.006 174.937 176.117 -0.289 0.000 1.012 282 I CA -0.134 61.021 61.300 -0.242 0.000 1.119 282 I CB 1.426 39.346 38.000 -0.134 0.000 1.261 282 I HN 0.419 nan 8.210 nan 0.000 0.448 283 F N 5.026 124.979 119.950 0.004 0.000 2.411 283 F HA 0.417 4.944 4.527 -0.000 0.000 0.350 283 F C 0.505 176.362 175.800 0.094 0.000 1.114 283 F CA -0.239 57.791 58.000 0.049 0.000 1.135 283 F CB 0.925 39.969 39.000 0.074 0.000 1.120 283 F HN 0.401 nan 8.300 nan 0.000 0.495 284 C N 2.104 121.554 119.300 0.250 0.000 2.564 284 C HA 0.343 4.803 4.460 -0.001 0.000 0.381 284 C C 1.204 176.320 174.990 0.210 0.000 1.297 284 C CA -0.696 58.453 59.018 0.218 0.000 1.846 284 C CB 1.650 29.463 27.740 0.122 0.000 2.198 284 C HN 0.793 nan 8.230 nan 0.000 0.507 285 N N -0.089 118.707 118.700 0.161 0.000 2.220 285 N HA 0.109 4.849 4.740 -0.001 0.000 0.195 285 N C 0.043 175.600 175.510 0.078 0.000 1.123 285 N CA 0.343 53.467 53.050 0.123 0.000 0.874 285 N CB 0.340 38.891 38.487 0.107 0.000 0.995 285 N HN 0.933 nan 8.380 nan 0.000 0.498 286 T N -3.512 111.079 114.554 0.062 0.000 2.903 286 T HA 0.398 4.747 4.350 -0.001 0.000 0.299 286 T C 0.697 175.383 174.700 -0.023 0.000 1.093 286 T CA -0.750 61.356 62.100 0.011 0.000 1.002 286 T CB 2.348 71.210 68.868 -0.010 0.000 1.127 286 T HN -0.230 nan 8.240 nan 0.000 0.488 287 K N 0.273 120.599 120.400 -0.123 0.000 2.097 287 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 287 K C 2.383 178.844 176.600 -0.231 0.000 1.049 287 K CA 1.271 57.344 56.287 -0.357 0.000 0.933 287 K CB -0.106 32.000 32.500 -0.657 0.000 0.717 287 K HN 0.606 nan 8.250 nan 0.000 0.442 288 R N 1.672 122.103 120.500 -0.114 0.000 2.092 288 R HA -0.123 4.217 4.340 -0.001 0.000 0.231 288 R C 2.102 178.443 176.300 0.070 0.000 1.119 288 R CA 1.560 57.646 56.100 -0.023 0.000 0.970 288 R CB 0.048 30.328 30.300 -0.033 0.000 0.864 288 R HN -0.006 nan 8.270 nan 0.000 0.440 289 K N -0.139 120.299 120.400 0.063 0.000 2.228 289 K HA -0.019 4.301 4.320 -0.001 0.000 0.202 289 K C 1.723 178.468 176.600 0.242 0.000 1.051 289 K CA 0.836 57.227 56.287 0.175 0.000 0.960 289 K CB 0.271 32.828 32.500 0.094 0.000 0.743 289 K HN 0.058 nan 8.250 nan 0.000 0.458 290 V N 1.864 121.853 119.914 0.124 0.000 2.358 290 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 290 V C 1.610 177.774 176.094 0.117 0.000 1.047 290 V CA 1.943 64.303 62.300 0.101 0.000 1.035 290 V CB -0.365 31.539 31.823 0.135 0.000 0.658 290 V HN 0.366 nan 8.190 nan 0.000 0.452 291 D N -1.237 119.259 120.400 0.159 0.000 2.097 291 D HA -0.198 4.442 4.640 -0.001 0.000 0.197 291 D C 1.711 178.085 176.300 0.123 0.000 0.984 291 D CA 1.441 55.531 54.000 0.150 0.000 0.826 291 D CB -0.273 40.629 40.800 0.169 0.000 0.973 291 D HN 0.666 nan 8.370 nan 0.000 0.460 292 W N 1.607 122.897 121.300 -0.016 0.000 2.354 292 W HA -0.198 4.462 4.660 -0.001 0.000 0.315 292 W C 2.037 178.527 176.519 -0.049 0.000 1.206 292 W CA 0.958 58.282 57.345 -0.035 0.000 1.290 292 W CB -0.602 28.833 29.460 -0.042 0.000 1.152 292 W HN -0.029 nan 8.180 nan 0.000 0.489 293 L N 1.134 122.196 121.223 -0.269 0.000 2.042 293 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 293 L C 2.307 178.971 176.870 -0.342 0.000 1.076 293 L CA 2.918 57.405 54.840 -0.589 0.000 0.749 293 L CB -1.404 40.468 42.059 -0.312 0.000 0.893 293 L HN 0.049 nan 8.230 nan 0.000 0.432 294 T N -0.703 113.749 114.554 -0.170 0.000 2.777 294 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 294 T C 1.748 176.392 174.700 -0.093 0.000 1.040 294 T CA 1.344 63.388 62.100 -0.095 0.000 1.141 294 T CB -0.171 68.669 68.868 -0.046 0.000 0.868 294 T HN 0.319 nan 8.240 nan 0.000 0.444 295 E N 1.337 121.462 120.200 -0.125 0.000 2.051 295 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 295 E C 2.257 178.767 176.600 -0.150 0.000 0.991 295 E CA 1.034 57.369 56.400 -0.109 0.000 0.799 295 E CB -0.266 29.381 29.700 -0.088 0.000 0.748 295 E HN 0.405 nan 8.360 nan 0.000 0.449 296 K N -0.130 120.071 120.400 -0.331 0.000 2.063 296 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 296 K C 2.075 178.699 176.600 0.040 0.000 1.048 296 K CA 1.134 57.195 56.287 -0.376 0.000 0.928 296 K CB -0.057 31.854 32.500 -0.982 0.000 0.713 296 K HN 0.089 nan 8.250 nan 0.000 0.442 297 M N 0.142 119.813 119.600 0.118 0.000 2.159 297 M HA -0.146 4.334 4.480 -0.001 0.000 0.263 297 M C 1.950 178.375 176.300 0.208 0.000 1.063 297 M CA 1.542 56.989 55.300 0.245 0.000 1.110 297 M CB -0.696 31.973 32.600 0.114 0.000 1.374 297 M HN 0.124 nan 8.290 nan 0.000 0.411 298 R N 0.351 120.899 120.500 0.080 0.000 2.075 298 R HA -0.126 4.213 4.340 -0.001 0.000 0.226 298 R C 2.139 178.454 176.300 0.026 0.000 1.114 298 R CA 1.434 57.558 56.100 0.040 0.000 0.972 298 R CB -0.363 29.941 30.300 0.007 0.000 0.869 298 R HN 0.575 nan 8.270 nan 0.000 0.437 299 E N 1.010 121.223 120.200 0.022 0.000 2.160 299 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 299 E C 1.383 178.012 176.600 0.047 0.000 0.991 299 E CA 1.502 57.912 56.400 0.016 0.000 0.810 299 E CB -0.133 29.564 29.700 -0.005 0.000 0.742 299 E HN 0.299 nan 8.360 nan 0.000 0.466 300 A N 1.074 123.978 122.820 0.141 0.000 2.259 300 A HA -0.011 4.309 4.320 -0.001 0.000 0.208 300 A C 0.865 178.388 177.584 -0.101 0.000 1.201 300 A CA 0.467 52.600 52.037 0.161 0.000 0.824 300 A CB -0.637 18.654 19.000 0.484 0.000 0.838 300 A HN 0.542 nan 8.150 nan 0.000 0.485 301 N N -1.781 116.853 118.700 -0.110 0.000 2.815 301 N HA -0.160 4.580 4.740 -0.001 0.000 0.249 301 N C -1.241 173.961 175.510 -0.514 0.000 1.114 301 N CA 0.238 53.128 53.050 -0.268 0.000 0.717 301 N CB -1.152 37.153 38.487 -0.304 0.000 1.074 301 N HN 0.356 nan 8.380 nan 0.000 0.555 302 F N 0.479 120.299 119.950 -0.217 0.000 2.422 302 F HA 0.319 4.846 4.527 -0.000 0.000 0.333 302 F C 1.094 176.780 175.800 -0.191 0.000 1.095 302 F CA -0.280 57.472 58.000 -0.412 0.000 1.038 302 F CB 1.582 40.200 39.000 -0.636 0.000 1.156 302 F HN -0.220 nan 8.300 nan 0.000 0.483 303 T N 3.898 118.487 114.554 0.058 0.000 2.727 303 T HA 0.523 4.873 4.350 -0.001 0.000 0.298 303 T C -0.338 174.496 174.700 0.223 0.000 0.942 303 T CA -0.463 61.717 62.100 0.134 0.000 0.997 303 T CB 0.230 69.176 68.868 0.131 0.000 0.917 303 T HN 0.486 nan 8.240 nan 0.000 0.487 304 V N 0.818 120.811 119.914 0.131 0.000 3.102 304 V HA 0.913 5.032 4.120 -0.001 0.000 0.312 304 V C -0.299 175.805 176.094 0.016 0.000 1.135 304 V CA -0.882 61.472 62.300 0.091 0.000 1.022 304 V CB 2.300 34.161 31.823 0.063 0.000 1.056 304 V HN 0.627 nan 8.190 nan 0.000 0.436 305 S N 0.818 116.489 115.700 -0.049 0.000 2.568 305 S HA 0.925 5.395 4.470 -0.001 0.000 0.302 305 S C -0.360 174.135 174.600 -0.174 0.000 1.082 305 S CA 0.009 58.151 58.200 -0.095 0.000 1.009 305 S CB 1.649 64.786 63.200 -0.105 0.000 1.069 305 S HN 1.696 nan 8.310 nan 0.000 0.500 306 S N 2.015 117.623 115.700 -0.155 0.000 2.564 306 S HA 0.822 5.291 4.470 -0.001 0.000 0.274 306 S C -0.874 173.631 174.600 -0.159 0.000 1.124 306 S CA -0.968 57.128 58.200 -0.174 0.000 0.869 306 S CB 1.460 64.600 63.200 -0.100 0.000 1.105 306 S HN 0.868 nan 8.310 nan 0.000 0.472 307 M N 0.966 120.480 119.600 -0.143 0.000 2.421 307 M HA 0.825 5.305 4.480 -0.001 0.000 0.287 307 M C -1.489 174.814 176.300 0.004 0.000 1.183 307 M CA -0.553 54.684 55.300 -0.104 0.000 0.916 307 M CB 1.951 34.550 32.600 -0.002 0.000 1.701 307 M HN 1.066 nan 8.290 nan 0.000 0.470 308 H N 0.369 119.475 119.070 0.060 0.000 2.959 308 H HA 0.724 5.280 4.556 -0.001 0.000 0.296 308 H C 0.463 175.835 175.328 0.074 0.000 1.421 308 H CA -0.551 55.545 56.048 0.080 0.000 1.206 308 H CB 0.908 30.709 29.762 0.065 0.000 1.891 308 H HN 0.757 nan 8.280 nan 0.000 0.573 309 G N -1.012 107.984 108.800 0.327 0.000 2.776 309 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.209 309 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.209 309 G C 0.054 175.083 174.900 0.214 0.000 1.145 309 G CA 0.509 45.732 45.100 0.205 0.000 0.791 309 G HN 0.601 nan 8.290 nan 0.000 0.530 310 D N 0.058 120.701 120.400 0.405 0.000 2.350 310 D HA 0.148 4.788 4.640 -0.001 0.000 0.213 310 D C 1.339 177.729 176.300 0.149 0.000 1.031 310 D CA 0.066 54.227 54.000 0.269 0.000 0.861 310 D CB 0.172 41.159 40.800 0.312 0.000 0.926 310 D HN 0.277 nan 8.370 nan 0.000 0.520 311 M N 1.746 121.367 119.600 0.035 0.000 2.250 311 M HA 0.239 4.719 4.480 -0.001 0.000 0.344 311 M C -2.122 174.180 176.300 0.003 0.000 1.150 311 M CA -1.557 53.715 55.300 -0.046 0.000 1.147 311 M CB 0.646 33.146 32.600 -0.167 0.000 1.498 311 M HN -0.269 nan 8.290 nan 0.000 0.461 312 P HA -0.030 nan 4.420 nan 0.000 0.269 312 P C -0.239 177.069 177.300 0.013 0.000 1.209 312 P CA 0.082 63.191 63.100 0.014 0.000 0.776 312 P CB 0.605 32.312 31.700 0.012 0.000 0.876 313 Q N 3.310 123.122 119.800 0.020 0.000 2.197 313 Q HA -0.225 4.114 4.340 -0.001 0.000 0.207 313 Q C 2.034 178.045 176.000 0.020 0.000 0.984 313 Q CA 1.937 57.754 55.803 0.022 0.000 0.869 313 Q CB -0.486 28.266 28.738 0.024 0.000 0.906 313 Q HN 0.416 nan 8.270 nan 0.000 0.426 314 K N -0.057 120.353 120.400 0.016 0.000 2.057 314 K HA -0.241 4.078 4.320 -0.001 0.000 0.207 314 K C 2.007 178.617 176.600 0.016 0.000 1.049 314 K CA 1.679 57.975 56.287 0.016 0.000 0.931 314 K CB -0.144 32.364 32.500 0.013 0.000 0.714 314 K HN 0.426 nan 8.250 nan 0.000 0.440 315 E N 0.428 120.633 120.200 0.008 0.000 2.072 315 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 315 E C 1.999 178.604 176.600 0.008 0.000 0.985 315 E CA 1.016 57.417 56.400 0.001 0.000 0.801 315 E CB 0.111 29.800 29.700 -0.019 0.000 0.750 315 E HN 0.244 nan 8.360 nan 0.000 0.452 316 R N 0.454 120.962 120.500 0.012 0.000 2.091 316 R HA -0.192 4.148 4.340 -0.001 0.000 0.238 316 R C 2.539 178.875 176.300 0.060 0.000 1.136 316 R CA 1.957 58.077 56.100 0.035 0.000 0.959 316 R CB -0.368 29.956 30.300 0.040 0.000 0.856 316 R HN 0.478 nan 8.270 nan 0.000 0.437 317 E N 0.069 120.298 120.200 0.049 0.000 2.216 317 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 317 E C 1.866 178.503 176.600 0.062 0.000 0.988 317 E CA 1.152 57.586 56.400 0.057 0.000 0.834 317 E CB -0.088 29.636 29.700 0.039 0.000 0.772 317 E HN 0.105 nan 8.360 nan 0.000 0.479 318 S N 0.922 116.651 115.700 0.048 0.000 2.356 318 S HA -0.132 4.338 4.470 -0.001 0.000 0.223 318 S C 2.056 176.696 174.600 0.067 0.000 1.032 318 S CA 1.187 59.416 58.200 0.048 0.000 1.005 318 S CB -0.270 62.949 63.200 0.031 0.000 0.867 318 S HN 0.311 nan 8.310 nan 0.000 0.449 319 I N 1.856 122.464 120.570 0.062 0.000 2.163 319 I HA -0.156 4.013 4.170 -0.001 0.000 0.243 319 I C 2.527 178.738 176.117 0.155 0.000 1.085 319 I CA 1.376 62.719 61.300 0.073 0.000 1.347 319 I CB -1.367 36.651 38.000 0.030 0.000 1.044 319 I HN 0.390 nan 8.210 nan 0.000 0.408 320 M N 0.523 120.235 119.600 0.187 0.000 2.108 320 M HA -0.232 4.247 4.480 -0.001 0.000 0.261 320 M C 2.259 178.699 176.300 0.233 0.000 1.066 320 M CA 1.657 57.120 55.300 0.272 0.000 1.107 320 M CB -1.194 31.529 32.600 0.205 0.000 1.356 320 M HN 0.266 nan 8.290 nan 0.000 0.406 321 K N 0.156 120.644 120.400 0.148 0.000 2.025 321 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 321 K C 1.974 178.639 176.600 0.109 0.000 1.049 321 K CA 1.542 57.894 56.287 0.109 0.000 0.933 321 K CB -0.141 32.402 32.500 0.072 0.000 0.714 321 K HN 0.353 nan 8.250 nan 0.000 0.438 322 E N -0.438 119.831 120.200 0.116 0.000 2.085 322 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 322 E C 1.820 178.516 176.600 0.159 0.000 0.994 322 E CA 1.291 57.758 56.400 0.111 0.000 0.801 322 E CB -0.157 29.602 29.700 0.099 0.000 0.743 322 E HN 0.353 nan 8.360 nan 0.000 0.453 323 F N 1.172 121.143 119.950 0.036 0.000 2.234 323 F HA 0.072 4.599 4.527 -0.001 0.000 0.296 323 F C 2.237 178.072 175.800 0.058 0.000 1.089 323 F CA 1.018 59.033 58.000 0.025 0.000 1.343 323 F CB 0.025 39.029 39.000 0.006 0.000 1.040 323 F HN -0.127 nan 8.300 nan 0.000 0.498 324 R N -0.413 120.153 120.500 0.109 0.000 2.148 324 R HA -0.088 4.252 4.340 -0.001 0.000 0.227 324 R C 2.336 178.610 176.300 -0.044 0.000 1.103 324 R CA 1.354 57.464 56.100 0.016 0.000 0.983 324 R CB -0.460 29.896 30.300 0.092 0.000 0.874 324 R HN 0.391 nan 8.270 nan 0.000 0.451 325 S N -1.362 114.327 115.700 -0.017 0.000 2.501 325 S HA 0.094 4.563 4.470 -0.001 0.000 0.220 325 S C 1.465 176.033 174.600 -0.055 0.000 0.997 325 S CA 0.619 58.805 58.200 -0.024 0.000 0.919 325 S CB 0.770 63.972 63.200 0.004 0.000 0.778 325 S HN 0.460 nan 8.310 nan 0.000 0.523 326 G N 0.603 109.348 108.800 -0.092 0.000 2.194 326 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.236 326 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.236 326 G C 1.077 175.955 174.900 -0.036 0.000 0.987 326 G CA 0.222 45.258 45.100 -0.106 0.000 0.635 326 G HN 1.179 nan 8.290 nan 0.000 0.520 327 A N 0.100 122.920 122.820 0.000 0.000 1.940 327 A HA 0.370 4.690 4.320 -0.001 0.000 0.219 327 A C 1.871 179.487 177.584 0.054 0.000 1.176 327 A CA 2.502 54.555 52.037 0.027 0.000 0.631 327 A CB -0.435 18.586 19.000 0.034 0.000 0.814 327 A HN 2.091 nan 8.150 nan 0.000 0.446 328 S N -2.292 113.465 115.700 0.095 0.000 2.593 328 S HA 0.648 5.117 4.470 -0.001 0.000 0.297 328 S C 0.511 175.213 174.600 0.169 0.000 1.112 328 S CA -0.853 57.436 58.200 0.148 0.000 1.043 328 S CB 1.650 64.966 63.200 0.193 0.000 1.054 328 S HN 0.316 nan 8.310 nan 0.000 0.516 329 R N 0.849 121.439 120.500 0.151 0.000 2.316 329 R HA 0.316 4.655 4.340 -0.001 0.000 0.201 329 R C -0.579 175.841 176.300 0.201 0.000 0.888 329 R CA 0.319 56.480 56.100 0.101 0.000 1.041 329 R CB 0.581 30.886 30.300 0.009 0.000 1.115 329 R HN 0.553 nan 8.270 nan 0.000 0.559 330 V N 2.569 122.578 119.914 0.157 0.000 2.482 330 V HA 0.313 4.432 4.120 -0.001 0.000 0.295 330 V C -1.064 174.936 176.094 -0.158 0.000 1.026 330 V CA -0.929 61.382 62.300 0.017 0.000 0.856 330 V CB 2.016 33.836 31.823 -0.005 0.000 1.001 330 V HN -0.032 nan 8.190 nan 0.000 0.424 331 L N 6.712 127.652 121.223 -0.470 0.000 2.313 331 L HA 0.683 5.023 4.340 -0.001 0.000 0.283 331 L C -0.585 175.926 176.870 -0.598 0.000 1.013 331 L CA -0.011 54.367 54.840 -0.769 0.000 0.816 331 L CB 1.476 42.535 42.059 -1.667 0.000 1.236 331 L HN 0.551 nan 8.230 nan 0.000 0.419 332 I N 4.234 124.549 120.570 -0.425 0.000 2.321 332 I HA 0.499 4.669 4.170 -0.001 0.000 0.291 332 I C 0.095 176.021 176.117 -0.318 0.000 0.998 332 I CA -0.065 61.037 61.300 -0.331 0.000 1.227 332 I CB 1.436 39.323 38.000 -0.189 0.000 1.368 332 I HN 0.636 nan 8.210 nan 0.000 0.466 333 S N 3.344 118.836 115.700 -0.347 0.000 2.607 333 S HA 0.607 5.077 4.470 -0.001 0.000 0.273 333 S C -0.111 174.505 174.600 0.026 0.000 1.148 333 S CA -0.562 57.532 58.200 -0.176 0.000 0.833 333 S CB 1.738 64.775 63.200 -0.273 0.000 1.130 333 S HN 0.735 nan 8.310 nan 0.000 0.470 334 T N -0.084 114.586 114.554 0.193 0.000 2.793 334 T HA 0.347 4.697 4.350 -0.001 0.000 0.299 334 T C 0.401 175.380 174.700 0.465 0.000 1.038 334 T CA -0.188 62.087 62.100 0.291 0.000 0.948 334 T CB -0.161 68.836 68.868 0.215 0.000 1.231 334 T HN 0.526 nan 8.240 nan 0.000 0.538 335 D N -0.100 120.519 120.400 0.365 0.000 2.378 335 D HA -0.019 4.621 4.640 -0.001 0.000 0.227 335 D C 1.900 178.362 176.300 0.271 0.000 1.012 335 D CA 0.181 54.365 54.000 0.308 0.000 0.905 335 D CB -0.124 40.763 40.800 0.144 0.000 0.895 335 D HN 0.322 nan 8.370 nan 0.000 0.532 336 V N -0.657 119.421 119.914 0.273 0.000 2.568 336 V HA -0.205 3.914 4.120 -0.001 0.000 0.253 336 V C 1.292 177.517 176.094 0.217 0.000 1.072 336 V CA 1.343 63.770 62.300 0.212 0.000 1.084 336 V CB -0.326 31.619 31.823 0.204 0.000 0.676 336 V HN 0.304 nan 8.190 nan 0.000 0.469 337 W N -0.912 120.535 121.300 0.244 0.000 3.353 337 W HA 0.404 5.063 4.660 -0.001 0.000 0.304 337 W C 2.012 178.796 176.519 0.441 0.000 1.273 337 W CA 0.438 57.948 57.345 0.276 0.000 1.773 337 W CB -0.042 29.477 29.460 0.099 0.000 1.095 337 W HN 0.266 nan 8.180 nan 0.000 0.676 338 A N 0.121 123.207 122.820 0.444 0.000 1.968 338 A HA 0.084 4.403 4.320 -0.001 0.000 0.217 338 A C 1.258 178.921 177.584 0.131 0.000 1.169 338 A CA 0.843 52.994 52.037 0.189 0.000 0.638 338 A CB -0.107 18.880 19.000 -0.022 0.000 0.812 338 A HN 0.133 nan 8.150 nan 0.000 0.446 339 R N -3.107 117.417 120.500 0.040 0.000 2.778 339 R HA 0.494 4.833 4.340 -0.001 0.000 0.277 339 R C 1.147 177.424 176.300 -0.038 0.000 0.977 339 R CA 0.080 56.166 56.100 -0.024 0.000 0.950 339 R CB 1.311 31.499 30.300 -0.186 0.000 1.165 339 R HN 0.421 nan 8.270 nan 0.000 0.474 340 G N 1.517 110.327 108.800 0.017 0.000 2.746 340 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.236 340 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.236 340 G C 0.265 175.141 174.900 -0.039 0.000 1.172 340 G CA 0.200 45.301 45.100 0.002 0.000 0.736 340 G HN 0.417 nan 8.290 nan 0.000 0.519 341 L N 1.485 122.610 121.223 -0.164 0.000 2.578 341 L HA 0.318 4.658 4.340 -0.001 0.000 0.279 341 L C 0.131 176.951 176.870 -0.083 0.000 1.227 341 L CA 0.596 55.255 54.840 -0.303 0.000 0.900 341 L CB 0.487 41.977 42.059 -0.949 0.000 1.144 341 L HN 0.417 nan 8.230 nan 0.000 0.496 342 D N 3.228 123.628 120.400 -0.000 0.000 2.454 342 D HA 0.411 5.050 4.640 -0.001 0.000 0.247 342 D C -1.063 175.319 176.300 0.138 0.000 1.129 342 D CA -0.305 53.752 54.000 0.097 0.000 0.877 342 D CB 1.262 42.111 40.800 0.080 0.000 1.082 342 D HN 0.102 nan 8.370 nan 0.000 0.537 343 V N 6.627 126.662 119.914 0.202 0.000 2.380 343 V HA 0.274 4.394 4.120 -0.001 0.000 0.268 343 V C -1.631 174.513 176.094 0.085 0.000 1.008 343 V CA -1.250 61.137 62.300 0.146 0.000 0.823 343 V CB 1.385 33.337 31.823 0.215 0.000 1.053 343 V HN 0.495 nan 8.190 nan 0.000 0.446 344 P HA -0.147 nan 4.420 nan 0.000 0.222 344 P C 1.405 178.718 177.300 0.021 0.000 1.142 344 P CA 0.994 64.125 63.100 0.051 0.000 0.788 344 P CB 0.271 31.995 31.700 0.039 0.000 0.767 345 Q N -0.992 118.793 119.800 -0.026 0.000 2.451 345 Q HA 0.051 4.391 4.340 -0.001 0.000 0.206 345 Q C 0.317 176.284 176.000 -0.055 0.000 0.947 345 Q CA 0.253 56.022 55.803 -0.056 0.000 0.937 345 Q CB -0.319 28.355 28.738 -0.107 0.000 1.025 345 Q HN 0.167 nan 8.270 nan 0.000 0.511 346 V N 1.621 121.525 119.914 -0.018 0.000 2.479 346 V HA 0.003 4.123 4.120 -0.001 0.000 0.281 346 V C 0.977 177.102 176.094 0.051 0.000 1.031 346 V CA 0.530 62.854 62.300 0.039 0.000 1.038 346 V CB 1.180 33.093 31.823 0.150 0.000 0.981 346 V HN 0.151 nan 8.190 nan 0.000 0.478 347 S N 4.184 119.906 115.700 0.036 0.000 2.604 347 S HA 0.334 4.804 4.470 -0.001 0.000 0.235 347 S C -0.164 174.463 174.600 0.045 0.000 1.043 347 S CA -0.148 58.074 58.200 0.036 0.000 0.997 347 S CB 0.485 63.696 63.200 0.020 0.000 0.956 347 S HN 0.473 nan 8.310 nan 0.000 0.535 348 L N 2.268 123.519 121.223 0.047 0.000 2.470 348 L HA 0.596 4.935 4.340 -0.001 0.000 0.268 348 L C -1.972 174.928 176.870 0.051 0.000 0.964 348 L CA -0.510 54.359 54.840 0.049 0.000 0.839 348 L CB 1.326 43.403 42.059 0.030 0.000 1.276 348 L HN -0.078 nan 8.230 nan 0.000 0.403 349 I N 6.095 126.704 120.570 0.065 0.000 2.406 349 I HA 0.433 4.603 4.170 -0.001 0.000 0.290 349 I C -0.459 175.693 176.117 0.059 0.000 0.999 349 I CA -0.584 60.769 61.300 0.089 0.000 1.124 349 I CB 1.809 39.888 38.000 0.132 0.000 1.289 349 I HN 0.401 nan 8.210 nan 0.000 0.441 350 I N 5.788 126.373 120.570 0.025 0.000 2.339 350 I HA 0.268 4.437 4.170 -0.001 0.000 0.290 350 I C 0.209 176.326 176.117 0.000 0.000 0.994 350 I CA -0.538 60.709 61.300 -0.089 0.000 1.191 350 I CB 1.033 38.916 38.000 -0.195 0.000 1.343 350 I HN 0.378 nan 8.210 nan 0.000 0.458 351 N N 5.885 124.564 118.700 -0.036 0.000 2.719 351 N HA 0.062 4.802 4.740 -0.001 0.000 0.243 351 N C 0.820 176.327 175.510 -0.004 0.000 1.104 351 N CA -0.110 52.992 53.050 0.086 0.000 0.981 351 N CB 0.381 38.959 38.487 0.150 0.000 1.290 351 N HN 0.513 nan 8.380 nan 0.000 0.513 352 Y N 1.052 121.307 120.300 -0.075 0.000 2.181 352 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 352 Y C 0.123 176.133 175.900 0.184 0.000 1.146 352 Y CA 1.205 59.308 58.100 0.006 0.000 1.164 352 Y CB 0.506 39.032 38.460 0.109 0.000 0.982 352 Y HN 0.285 nan 8.280 nan 0.000 0.515 353 D N -0.093 120.531 120.400 0.372 0.000 2.228 353 D HA 0.302 4.942 4.640 -0.001 0.000 0.247 353 D C -0.737 175.681 176.300 0.196 0.000 0.995 353 D CA -0.399 53.756 54.000 0.260 0.000 0.903 353 D CB 1.801 42.746 40.800 0.242 0.000 1.205 353 D HN 0.060 nan 8.370 nan 0.000 0.459 354 L N 2.202 123.517 121.223 0.153 0.000 2.395 354 L HA 0.281 4.621 4.340 -0.001 0.000 0.269 354 L C -1.867 175.075 176.870 0.120 0.000 1.133 354 L CA -1.525 53.400 54.840 0.141 0.000 0.812 354 L CB 0.636 42.757 42.059 0.103 0.000 1.125 354 L HN 0.108 nan 8.230 nan 0.000 0.452 355 P HA 0.038 nan 4.420 nan 0.000 0.272 355 P C -0.582 176.762 177.300 0.074 0.000 1.230 355 P CA -0.329 62.823 63.100 0.086 0.000 0.788 355 P CB 0.688 32.440 31.700 0.087 0.000 0.949 356 N N 0.733 119.468 118.700 0.057 0.000 2.449 356 N HA -0.014 4.726 4.740 -0.001 0.000 0.191 356 N C 0.240 175.768 175.510 0.031 0.000 1.161 356 N CA 0.421 53.494 53.050 0.040 0.000 0.863 356 N CB -0.437 38.070 38.487 0.033 0.000 0.980 356 N HN 0.603 nan 8.380 nan 0.000 0.458 357 N N -1.986 116.743 118.700 0.049 0.000 3.020 357 N HA 0.259 4.999 4.740 -0.001 0.000 0.248 357 N C 0.231 175.788 175.510 0.078 0.000 1.480 357 N CA -0.730 52.342 53.050 0.037 0.000 0.874 357 N CB 1.121 39.632 38.487 0.040 0.000 1.433 357 N HN -0.331 nan 8.380 nan 0.000 0.530 358 R N -0.537 119.994 120.500 0.051 0.000 2.090 358 R HA 0.034 4.373 4.340 -0.001 0.000 0.228 358 R C 0.696 177.210 176.300 0.358 0.000 1.110 358 R CA 1.199 57.393 56.100 0.156 0.000 0.973 358 R CB -0.251 30.004 30.300 -0.076 0.000 0.869 358 R HN 0.607 nan 8.270 nan 0.000 0.440 359 E N 0.895 121.266 120.200 0.286 0.000 2.085 359 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 359 E C 1.661 178.443 176.600 0.304 0.000 0.994 359 E CA 0.829 57.419 56.400 0.316 0.000 0.801 359 E CB -0.181 29.691 29.700 0.287 0.000 0.743 359 E HN 0.035 nan 8.360 nan 0.000 0.453 360 L N -0.121 121.251 121.223 0.249 0.000 2.265 360 L HA -0.145 4.194 4.340 -0.001 0.000 0.215 360 L C 1.927 178.865 176.870 0.114 0.000 1.117 360 L CA 1.488 56.436 54.840 0.181 0.000 0.782 360 L CB -0.770 41.346 42.059 0.096 0.000 0.914 360 L HN 0.248 nan 8.230 nan 0.000 0.441 361 Y N -0.639 119.692 120.300 0.052 0.000 2.163 361 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 361 Y C 2.409 178.275 175.900 -0.056 0.000 1.136 361 Y CA 1.435 59.543 58.100 0.014 0.000 1.147 361 Y CB 0.037 38.551 38.460 0.091 0.000 0.987 361 Y HN 0.062 nan 8.280 nan 0.000 0.509 362 I N 0.161 120.689 120.570 -0.070 0.000 2.208 362 I HA -0.335 3.835 4.170 -0.001 0.000 0.245 362 I C 2.335 178.242 176.117 -0.350 0.000 1.097 362 I CA 1.725 62.833 61.300 -0.320 0.000 1.363 362 I CB -1.449 36.293 38.000 -0.429 0.000 1.051 362 I HN 0.426 nan 8.210 nan 0.000 0.413 363 H N 0.299 119.305 119.070 -0.107 0.000 2.333 363 H HA -0.019 4.536 4.556 -0.000 0.000 0.302 363 H C 2.467 177.721 175.328 -0.124 0.000 1.075 363 H CA 1.079 57.078 56.048 -0.082 0.000 1.348 363 H CB -0.106 29.631 29.762 -0.041 0.000 1.393 363 H HN 0.210 nan 8.280 nan 0.000 0.509 364 R N 0.832 121.241 120.500 -0.152 0.000 2.094 364 R HA -0.138 4.201 4.340 -0.001 0.000 0.239 364 R C 2.645 178.871 176.300 -0.123 0.000 1.137 364 R CA 1.965 57.852 56.100 -0.356 0.000 0.943 364 R CB -0.404 29.510 30.300 -0.644 0.000 0.850 364 R HN 0.409 nan 8.270 nan 0.000 0.433 365 I N -2.873 117.529 120.570 -0.280 0.000 2.756 365 I HA 0.044 4.214 4.170 -0.001 0.000 0.262 365 I C 1.760 177.828 176.117 -0.083 0.000 1.225 365 I CA 1.620 62.792 61.300 -0.214 0.000 1.472 365 I CB -0.391 37.350 38.000 -0.431 0.000 1.094 365 I HN 0.092 nan 8.210 nan 0.000 0.454 366 G N 1.069 109.826 108.800 -0.072 0.000 2.744 366 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.211 366 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.211 366 G C 1.501 176.458 174.900 0.096 0.000 1.143 366 G CA -0.189 44.904 45.100 -0.011 0.000 0.788 366 G HN 0.187 nan 8.290 nan 0.000 0.534 367 R N 1.197 121.809 120.500 0.187 0.000 2.152 367 R HA -0.013 4.326 4.340 -0.001 0.000 0.232 367 R C 1.858 178.293 176.300 0.225 0.000 1.117 367 R CA 0.839 57.117 56.100 0.297 0.000 0.981 367 R CB -0.828 29.777 30.300 0.509 0.000 0.870 367 R HN 0.521 nan 8.270 nan 0.000 0.451 368 S N -1.705 114.084 115.700 0.149 0.000 2.713 368 S HA 0.503 4.972 4.470 -0.001 0.000 0.277 368 S C 0.974 175.613 174.600 0.065 0.000 1.168 368 S CA -0.037 58.223 58.200 0.101 0.000 0.994 368 S CB 1.642 64.886 63.200 0.073 0.000 1.054 368 S HN 0.384 nan 8.310 nan 0.000 0.555 369 G N 0.817 109.645 108.800 0.046 0.000 2.249 369 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.273 369 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.273 369 G C -0.035 174.886 174.900 0.036 0.000 1.036 369 G CA -0.111 45.003 45.100 0.024 0.000 0.824 369 G HN 0.694 nan 8.290 nan 0.000 0.504 370 R N -0.869 119.674 120.500 0.072 0.000 2.489 370 R HA 0.208 4.548 4.340 -0.001 0.000 0.287 370 R C 0.787 177.174 176.300 0.145 0.000 1.053 370 R CA -0.527 55.638 56.100 0.108 0.000 1.036 370 R CB -0.341 30.033 30.300 0.123 0.000 0.966 370 R HN 0.626 nan 8.270 nan 0.000 0.432 371 Y N 0.864 121.163 120.300 -0.002 0.000 3.108 371 Y HA -0.361 4.189 4.550 -0.000 0.000 0.208 371 Y C 1.204 177.094 175.900 -0.017 0.000 1.245 371 Y CA 1.474 59.562 58.100 -0.020 0.000 1.171 371 Y CB -1.094 37.349 38.460 -0.029 0.000 1.331 371 Y HN 1.067 nan 8.280 nan 0.000 0.534 372 G N -0.065 108.651 108.800 -0.141 0.000 2.217 372 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.246 372 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.246 372 G C 0.535 175.408 174.900 -0.045 0.000 0.990 372 G CA -0.031 44.988 45.100 -0.135 0.000 0.627 372 G HN 0.532 nan 8.290 nan 0.000 0.522 373 R N 0.684 121.185 120.500 0.002 0.000 2.756 373 R HA 0.304 4.643 4.340 -0.001 0.000 0.264 373 R C 0.244 176.547 176.300 0.004 0.000 1.026 373 R CA 0.135 56.244 56.100 0.015 0.000 1.121 373 R CB 0.324 30.646 30.300 0.036 0.000 0.999 373 R HN 0.037 nan 8.270 nan 0.000 0.449 374 K N 1.288 121.693 120.400 0.009 0.000 2.298 374 K HA 0.299 4.619 4.320 -0.001 0.000 0.280 374 K C 0.288 176.899 176.600 0.019 0.000 1.032 374 K CA -0.056 56.237 56.287 0.010 0.000 0.958 374 K CB 1.568 34.078 32.500 0.017 0.000 0.978 374 K HN 0.826 nan 8.250 nan 0.000 0.472 375 G N -0.095 108.715 108.800 0.017 0.000 2.766 375 G HA2 0.649 4.608 3.960 -0.001 0.000 0.288 375 G HA3 0.649 4.608 3.960 -0.001 0.000 0.288 375 G C -1.472 173.450 174.900 0.036 0.000 1.408 375 G CA -0.532 44.585 45.100 0.029 0.000 0.852 375 G HN 0.281 nan 8.290 nan 0.000 0.487 376 V N -0.312 119.635 119.914 0.056 0.000 2.808 376 V HA 0.753 4.872 4.120 -0.001 0.000 0.308 376 V C -0.201 175.939 176.094 0.076 0.000 1.099 376 V CA -0.626 61.728 62.300 0.091 0.000 0.920 376 V CB 1.584 33.529 31.823 0.203 0.000 1.014 376 V HN 1.355 nan 8.190 nan 0.000 0.425 377 A N 5.592 128.438 122.820 0.045 0.000 2.331 377 A HA 0.933 5.252 4.320 -0.001 0.000 0.320 377 A C -0.915 176.761 177.584 0.154 0.000 1.138 377 A CA -0.482 51.592 52.037 0.062 0.000 0.790 377 A CB 0.849 19.840 19.000 -0.016 0.000 1.206 377 A HN 0.762 nan 8.150 nan 0.000 0.470 378 I N 3.113 123.785 120.570 0.170 0.000 2.389 378 I HA 0.252 4.421 4.170 -0.001 0.000 0.288 378 I C -0.626 175.599 176.117 0.180 0.000 0.999 378 I CA -0.670 60.779 61.300 0.248 0.000 1.129 378 I CB 1.713 39.871 38.000 0.263 0.000 1.288 378 I HN 0.582 nan 8.210 nan 0.000 0.444 379 N N 6.013 124.901 118.700 0.312 0.000 2.438 379 N HA 0.382 5.121 4.740 -0.001 0.000 0.282 379 N C -1.072 174.718 175.510 0.467 0.000 1.037 379 N CA -0.389 52.843 53.050 0.302 0.000 0.942 379 N CB 1.619 40.314 38.487 0.347 0.000 1.136 379 N HN 0.251 nan 8.380 nan 0.000 0.481 380 F N 1.653 121.690 119.950 0.147 0.000 2.391 380 F HA 0.255 4.781 4.527 -0.001 0.000 0.359 380 F C 0.713 176.542 175.800 0.048 0.000 1.122 380 F CA -1.282 56.761 58.000 0.072 0.000 1.120 380 F CB 0.537 39.493 39.000 -0.072 0.000 1.142 380 F HN 0.062 nan 8.300 nan 0.000 0.483 381 V N 1.341 121.381 119.914 0.209 0.000 2.715 381 V HA 0.689 4.809 4.120 -0.001 0.000 0.310 381 V C -0.406 175.698 176.094 0.016 0.000 1.054 381 V CA -1.076 61.261 62.300 0.061 0.000 0.928 381 V CB 2.042 33.823 31.823 -0.070 0.000 1.007 381 V HN 0.645 nan 8.190 nan 0.000 0.437 382 K N 1.801 122.196 120.400 -0.008 0.000 2.288 382 K HA 0.391 4.711 4.320 -0.001 0.000 0.234 382 K C 0.972 177.547 176.600 -0.042 0.000 1.037 382 K CA -0.209 56.064 56.287 -0.023 0.000 0.914 382 K CB 1.069 33.553 32.500 -0.025 0.000 1.197 382 K HN 0.848 nan 8.250 nan 0.000 0.471 383 N N 1.377 120.054 118.700 -0.037 0.000 2.094 383 N HA -0.237 4.502 4.740 -0.001 0.000 0.191 383 N C 1.057 176.540 175.510 -0.046 0.000 1.023 383 N CA 2.408 55.434 53.050 -0.040 0.000 0.857 383 N CB -0.094 38.375 38.487 -0.030 0.000 1.013 383 N HN 0.621 nan 8.380 nan 0.000 0.426 384 D N -1.841 118.535 120.400 -0.040 0.000 2.349 384 D HA -0.051 4.588 4.640 -0.001 0.000 0.224 384 D C 0.476 176.752 176.300 -0.040 0.000 1.029 384 D CA 0.594 54.572 54.000 -0.038 0.000 0.879 384 D CB -0.109 40.672 40.800 -0.032 0.000 0.906 384 D HN 0.277 nan 8.370 nan 0.000 0.528 385 D N -0.345 120.027 120.400 -0.047 0.000 2.431 385 D HA 0.045 4.684 4.640 -0.001 0.000 0.227 385 D C 1.852 178.105 176.300 -0.078 0.000 1.030 385 D CA -0.180 53.794 54.000 -0.045 0.000 0.897 385 D CB 0.043 40.830 40.800 -0.021 0.000 1.058 385 D HN 0.123 nan 8.370 nan 0.000 0.500 386 I N 1.892 122.389 120.570 -0.123 0.000 2.300 386 I HA -0.265 3.904 4.170 -0.001 0.000 0.252 386 I C 2.185 178.214 176.117 -0.146 0.000 1.119 386 I CA 1.437 62.616 61.300 -0.202 0.000 1.384 386 I CB -0.058 37.773 38.000 -0.281 0.000 1.062 386 I HN -0.112 nan 8.210 nan 0.000 0.426 387 R N 0.532 120.972 120.500 -0.099 0.000 2.096 387 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 387 R C 2.338 178.595 176.300 -0.072 0.000 1.127 387 R CA 1.922 57.977 56.100 -0.076 0.000 0.968 387 R CB -0.415 29.851 30.300 -0.058 0.000 0.861 387 R HN 0.448 nan 8.270 nan 0.000 0.440 388 I N 0.922 121.451 120.570 -0.068 0.000 2.163 388 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 388 I C 2.359 178.424 176.117 -0.086 0.000 1.085 388 I CA 0.966 62.226 61.300 -0.066 0.000 1.347 388 I CB -0.323 37.651 38.000 -0.044 0.000 1.044 388 I HN 0.259 nan 8.210 nan 0.000 0.408 389 L N 0.706 121.873 121.223 -0.094 0.000 2.046 389 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 389 L C 2.594 179.401 176.870 -0.105 0.000 1.077 389 L CA 1.734 56.502 54.840 -0.120 0.000 0.747 389 L CB -0.639 41.366 42.059 -0.089 0.000 0.896 389 L HN 0.080 nan 8.230 nan 0.000 0.432 390 R N -0.131 120.320 120.500 -0.082 0.000 2.120 390 R HA -0.115 4.225 4.340 -0.001 0.000 0.234 390 R C 1.832 178.108 176.300 -0.040 0.000 1.123 390 R CA 1.294 57.367 56.100 -0.044 0.000 0.975 390 R CB -0.875 29.400 30.300 -0.041 0.000 0.866 390 R HN 0.454 nan 8.270 nan 0.000 0.446 391 D N 0.587 120.952 120.400 -0.059 0.000 2.117 391 D HA -0.076 4.563 4.640 -0.001 0.000 0.198 391 D C 2.020 178.284 176.300 -0.060 0.000 0.982 391 D CA 0.817 54.782 54.000 -0.059 0.000 0.828 391 D CB -0.179 40.572 40.800 -0.081 0.000 0.967 391 D HN 0.175 nan 8.370 nan 0.000 0.464 392 I N 0.952 121.468 120.570 -0.090 0.000 2.179 392 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 392 I C 2.468 178.594 176.117 0.014 0.000 1.088 392 I CA 1.087 62.344 61.300 -0.072 0.000 1.357 392 I CB -0.185 37.679 38.000 -0.226 0.000 1.051 392 I HN 0.017 nan 8.210 nan 0.000 0.409 393 E N 0.685 120.871 120.200 -0.023 0.000 2.070 393 E HA -0.342 4.008 4.350 -0.001 0.000 0.197 393 E C 2.216 178.850 176.600 0.056 0.000 1.004 393 E CA 1.801 58.224 56.400 0.038 0.000 0.805 393 E CB -0.088 29.632 29.700 0.033 0.000 0.744 393 E HN 0.496 nan 8.360 nan 0.000 0.451 394 Q N -0.765 119.052 119.800 0.027 0.000 2.046 394 Q HA -0.209 4.130 4.340 -0.001 0.000 0.200 394 Q C 2.115 178.122 176.000 0.012 0.000 0.975 394 Q CA 1.450 57.266 55.803 0.022 0.000 0.836 394 Q CB -0.285 28.461 28.738 0.014 0.000 0.896 394 Q HN 0.385 nan 8.270 nan 0.000 0.428 395 Y N 0.094 120.291 120.300 -0.172 0.000 2.102 395 Y HA -0.299 4.250 4.550 -0.002 0.000 0.280 395 Y C 1.104 176.804 175.900 -0.333 0.000 1.178 395 Y CA 1.974 59.884 58.100 -0.317 0.000 1.146 395 Y CB -0.392 37.752 38.460 -0.527 0.000 0.968 395 Y HN 0.229 nan 8.280 nan 0.000 0.504 396 Y N -0.550 119.724 120.300 -0.043 0.000 2.457 396 Y HA 0.193 4.743 4.550 -0.000 0.000 0.263 396 Y C 1.183 177.039 175.900 -0.073 0.000 1.164 396 Y CA 0.202 58.235 58.100 -0.113 0.000 1.274 396 Y CB -0.038 38.419 38.460 -0.005 0.000 1.097 396 Y HN -0.133 nan 8.280 nan 0.000 0.523 397 S N 0.904 116.634 115.700 0.051 0.000 3.550 397 S HA -0.210 4.260 4.470 -0.001 0.000 0.372 397 S C 0.264 174.900 174.600 0.060 0.000 0.966 397 S CA 1.108 59.332 58.200 0.039 0.000 1.229 397 S CB -1.321 61.886 63.200 0.011 0.000 0.917 397 S HN 0.594 nan 8.310 nan 0.000 0.496 398 T N 0.173 114.778 114.554 0.085 0.000 2.807 398 T HA 0.624 4.973 4.350 -0.001 0.000 0.277 398 T C -1.255 173.478 174.700 0.056 0.000 1.006 398 T CA -0.640 61.501 62.100 0.069 0.000 1.006 398 T CB 1.208 70.134 68.868 0.097 0.000 1.274 398 T HN 0.339 nan 8.240 nan 0.000 0.569 399 Q N 1.168 120.990 119.800 0.037 0.000 2.321 399 Q HA 0.581 4.920 4.340 -0.001 0.000 0.270 399 Q C -1.101 174.914 176.000 0.025 0.000 1.032 399 Q CA -0.526 55.300 55.803 0.039 0.000 0.784 399 Q CB 2.217 30.973 28.738 0.030 0.000 1.264 399 Q HN 0.556 nan 8.270 nan 0.000 0.448 400 I N 2.076 122.695 120.570 0.081 0.000 2.641 400 I HA 0.326 4.495 4.170 -0.001 0.000 0.275 400 I C -0.808 175.436 176.117 0.212 0.000 1.129 400 I CA -0.403 60.969 61.300 0.120 0.000 1.094 400 I CB 0.842 38.954 38.000 0.186 0.000 1.232 400 I HN 0.480 nan 8.210 nan 0.000 0.503 401 D N 3.101 123.536 120.400 0.059 0.000 2.627 401 D HA 0.341 4.980 4.640 -0.001 0.000 0.259 401 D C -0.082 175.883 176.300 -0.558 0.000 1.164 401 D CA -0.667 53.255 54.000 -0.131 0.000 1.087 401 D CB 0.976 41.787 40.800 0.019 0.000 1.217 401 D HN 0.229 nan 8.370 nan 0.000 0.630 402 E N 0.430 120.266 120.200 -0.606 0.000 2.442 402 E HA 0.001 4.350 4.350 -0.001 0.000 0.262 402 E C 0.029 176.430 176.600 -0.331 0.000 1.004 402 E CA 0.273 56.307 56.400 -0.610 0.000 0.928 402 E CB 0.319 29.852 29.700 -0.277 0.000 0.937 402 E HN 0.195 nan 8.360 nan 0.000 0.446 403 M N 5.713 125.120 119.600 -0.322 0.000 2.303 403 M HA 0.057 4.537 4.480 -0.001 0.000 0.350 403 M C -1.944 174.094 176.300 -0.436 0.000 1.518 403 M CA -1.127 53.897 55.300 -0.459 0.000 1.070 403 M CB 0.412 32.879 32.600 -0.223 0.000 1.910 403 M HN 0.316 nan 8.290 nan 0.000 0.458 404 P HA 0.122 nan 4.420 nan 0.000 0.277 404 P C -0.007 177.137 177.300 -0.260 0.000 1.240 404 P CA -0.297 62.595 63.100 -0.346 0.000 0.798 404 P CB 0.817 32.307 31.700 -0.349 0.000 0.979 405 M N 1.091 120.596 119.600 -0.158 0.000 2.279 405 M HA -0.138 4.341 4.480 -0.001 0.000 0.264 405 M C 1.381 177.621 176.300 -0.099 0.000 1.062 405 M CA 1.412 56.645 55.300 -0.111 0.000 1.099 405 M CB -0.622 31.933 32.600 -0.075 0.000 1.394 405 M HN 0.410 nan 8.290 nan 0.000 0.426 406 N N 0.564 119.202 118.700 -0.104 0.000 2.389 406 N HA 0.017 4.756 4.740 -0.001 0.000 0.237 406 N C 0.735 176.199 175.510 -0.077 0.000 1.148 406 N CA 0.101 53.107 53.050 -0.072 0.000 0.854 406 N CB -0.447 38.010 38.487 -0.050 0.000 1.115 406 N HN 0.132 nan 8.380 nan 0.000 0.492 407 V N 0.674 120.521 119.914 -0.112 0.000 2.282 407 V HA -0.297 3.823 4.120 -0.001 0.000 0.249 407 V C 2.825 178.907 176.094 -0.019 0.000 1.057 407 V CA 2.151 64.394 62.300 -0.095 0.000 1.032 407 V CB -1.412 30.349 31.823 -0.103 0.000 0.645 407 V HN 0.498 nan 8.190 nan 0.000 0.447 408 A N 0.327 123.137 122.820 -0.018 0.000 1.997 408 A HA -0.301 4.019 4.320 -0.001 0.000 0.221 408 A C 1.896 179.483 177.584 0.004 0.000 1.172 408 A CA 2.242 54.277 52.037 -0.003 0.000 0.645 408 A CB -0.697 18.299 19.000 -0.007 0.000 0.813 408 A HN 0.625 nan 8.150 nan 0.000 0.454 409 D N -0.848 119.552 120.400 0.000 0.000 2.312 409 D HA -0.018 4.621 4.640 -0.001 0.000 0.211 409 D C 1.603 177.915 176.300 0.020 0.000 0.964 409 D CA 0.479 54.483 54.000 0.006 0.000 0.877 409 D CB -0.134 40.666 40.800 0.000 0.000 0.924 409 D HN 0.337 nan 8.370 nan 0.000 0.515 410 L N 0.892 122.136 121.223 0.035 0.000 2.068 410 L HA 0.042 4.382 4.340 -0.001 0.000 0.204 410 L C 2.108 179.011 176.870 0.053 0.000 1.076 410 L CA 0.994 55.872 54.840 0.062 0.000 0.753 410 L CB -0.362 41.767 42.059 0.118 0.000 0.910 410 L HN 0.028 nan 8.230 nan 0.000 0.439 411 I N -1.793 118.805 120.570 0.048 0.000 2.876 411 I HA -0.118 4.051 4.170 -0.001 0.000 0.264 411 I C 1.645 177.774 176.117 0.020 0.000 1.204 411 I CA 0.477 61.798 61.300 0.035 0.000 1.485 411 I CB 0.188 38.208 38.000 0.034 0.000 1.103 411 I HN 0.115 nan 8.210 nan 0.000 0.446 412 L N 2.111 123.344 121.223 0.016 0.000 2.784 412 L HA 0.045 4.385 4.340 -0.001 0.000 0.247 412 L C 0.831 177.707 176.870 0.010 0.000 1.162 412 L CA 1.079 55.925 54.840 0.009 0.000 0.881 412 L CB -1.754 40.309 42.059 0.006 0.000 1.032 412 L HN 0.434 nan 8.230 nan 0.000 0.446 413 E N 0.000 120.208 120.200 0.014 0.000 2.725 413 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 413 E CA 0.000 56.408 56.400 0.013 0.000 0.976 413 E CB 0.000 29.706 29.700 0.009 0.000 0.812 413 E HN 0.000 nan 8.360 nan 0.000 0.440