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 3m0h_1_D DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQFHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPA 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.827 175.800 0.046 0.000 0.967 4 F CA 0.000 58.013 58.000 0.021 0.000 1.383 4 F CB 0.000 39.009 39.000 0.015 0.000 1.145 5 R N 1.038 121.662 120.500 0.206 0.000 2.096 5 R HA 0.067 4.414 4.340 0.012 0.000 0.235 5 R C 0.558 176.994 176.300 0.227 0.000 1.127 5 R CA 1.072 57.298 56.100 0.210 0.000 0.968 5 R CB 0.116 30.491 30.300 0.125 0.000 0.861 5 R HN 0.298 nan 8.270 nan 0.000 0.440 6 I N 1.175 121.842 120.570 0.162 0.000 2.339 6 I HA 0.243 4.420 4.170 0.012 0.000 0.290 6 I C 0.237 176.405 176.117 0.086 0.000 0.994 6 I CA -1.701 59.669 61.300 0.117 0.000 1.191 6 I CB 0.980 39.014 38.000 0.056 0.000 1.343 6 I HN -0.065 nan 8.210 nan 0.000 0.458 7 A N 6.139 128.997 122.820 0.063 0.000 2.567 7 A HA 0.007 4.334 4.320 0.012 0.000 0.240 7 A C 1.278 178.819 177.584 -0.073 0.000 1.053 7 A CA 0.171 52.215 52.037 0.012 0.000 0.755 7 A CB 0.042 19.051 19.000 0.014 0.000 0.978 7 A HN 0.828 nan 8.150 nan 0.000 0.507 8 Q N 1.002 120.694 119.800 -0.180 0.000 2.226 8 Q HA -0.200 4.147 4.340 0.012 0.000 0.204 8 Q C 1.327 177.240 176.000 -0.145 0.000 0.975 8 Q CA 1.574 57.223 55.803 -0.257 0.000 0.866 8 Q CB -0.067 28.415 28.738 -0.426 0.000 0.915 8 Q HN 1.003 nan 8.270 nan 0.000 0.440 9 D N -0.128 120.215 120.400 -0.096 0.000 2.178 9 D HA -0.116 4.532 4.640 0.012 0.000 0.202 9 D C 1.784 178.054 176.300 -0.050 0.000 0.974 9 D CA 0.898 54.859 54.000 -0.064 0.000 0.841 9 D CB -0.217 40.557 40.800 -0.043 0.000 0.953 9 D HN 0.109 nan 8.370 nan 0.000 0.478 10 V N 0.978 120.866 119.914 -0.043 0.000 2.379 10 V HA -0.183 3.945 4.120 0.012 0.000 0.245 10 V C 2.948 179.022 176.094 -0.034 0.000 1.044 10 V CA 0.989 63.271 62.300 -0.030 0.000 1.036 10 V CB -0.234 31.579 31.823 -0.016 0.000 0.664 10 V HN 0.091 nan 8.190 nan 0.000 0.453 11 V N 0.509 120.395 119.914 -0.048 0.000 2.295 11 V HA -0.259 3.868 4.120 0.012 0.000 0.246 11 V C 2.727 178.791 176.094 -0.051 0.000 1.049 11 V CA 2.099 64.370 62.300 -0.049 0.000 1.024 11 V CB -1.159 30.621 31.823 -0.072 0.000 0.648 11 V HN 0.550 nan 8.190 nan 0.000 0.447 12 A N -0.111 122.672 122.820 -0.063 0.000 1.877 12 A HA -0.252 4.075 4.320 0.012 0.000 0.216 12 A C 2.428 179.988 177.584 -0.041 0.000 1.186 12 A CA 2.044 54.047 52.037 -0.056 0.000 0.620 12 A CB -0.595 18.367 19.000 -0.063 0.000 0.822 12 A HN 0.462 nan 8.150 nan 0.000 0.443 13 R N -0.489 119.989 120.500 -0.037 0.000 2.083 13 R HA -0.157 4.191 4.340 0.012 0.000 0.237 13 R C 1.698 177.983 176.300 -0.024 0.000 1.137 13 R CA 1.714 57.797 56.100 -0.028 0.000 0.951 13 R CB -0.196 30.089 30.300 -0.025 0.000 0.851 13 R HN 0.435 nan 8.270 nan 0.000 0.434 14 E N 0.185 120.372 120.200 -0.022 0.000 2.347 14 E HA -0.092 4.265 4.350 0.012 0.000 0.196 14 E C 1.425 178.013 176.600 -0.019 0.000 1.008 14 E CA 0.613 57.002 56.400 -0.017 0.000 0.852 14 E CB -0.157 29.536 29.700 -0.011 0.000 0.783 14 E HN 0.350 nan 8.360 nan 0.000 0.505 15 N N 1.075 119.760 118.700 -0.026 0.000 2.251 15 N HA -0.084 4.663 4.740 0.012 0.000 0.181 15 N C 1.236 176.729 175.510 -0.028 0.000 1.019 15 N CA 0.773 53.806 53.050 -0.029 0.000 0.862 15 N CB -0.126 38.339 38.487 -0.037 0.000 0.992 15 N HN 0.099 nan 8.380 nan 0.000 0.429 16 D N 0.466 120.849 120.400 -0.028 0.000 2.178 16 D HA -0.134 4.513 4.640 0.012 0.000 0.201 16 D C 1.816 178.104 176.300 -0.021 0.000 0.980 16 D CA 0.589 54.574 54.000 -0.026 0.000 0.842 16 D CB -0.061 40.724 40.800 -0.025 0.000 0.948 16 D HN 0.267 nan 8.370 nan 0.000 0.472 17 R N 0.692 121.180 120.500 -0.019 0.000 2.152 17 R HA -0.028 4.319 4.340 0.012 0.000 0.232 17 R C 1.302 177.594 176.300 -0.014 0.000 1.117 17 R CA 0.923 57.014 56.100 -0.015 0.000 0.981 17 R CB 0.203 30.495 30.300 -0.013 0.000 0.870 17 R HN 0.096 nan 8.270 nan 0.000 0.451 18 R N -1.250 119.240 120.500 -0.016 0.000 2.437 18 R HA 0.245 4.592 4.340 0.012 0.000 0.257 18 R C 1.615 177.905 176.300 -0.017 0.000 0.927 18 R CA 0.332 56.423 56.100 -0.015 0.000 1.078 18 R CB 0.731 31.023 30.300 -0.014 0.000 1.161 18 R HN 0.091 nan 8.270 nan 0.000 0.529 19 A N 0.971 123.779 122.820 -0.021 0.000 1.883 19 A HA -0.213 4.114 4.320 0.012 0.000 0.217 19 A C 2.152 179.725 177.584 -0.019 0.000 1.186 19 A CA 2.073 54.094 52.037 -0.026 0.000 0.624 19 A CB -0.558 18.425 19.000 -0.029 0.000 0.822 19 A HN 0.267 nan 8.150 nan 0.000 0.444 20 S N -0.500 115.192 115.700 -0.014 0.000 2.356 20 S HA -0.074 4.403 4.470 0.012 0.000 0.223 20 S C 2.201 176.799 174.600 -0.003 0.000 1.032 20 S CA 1.726 59.921 58.200 -0.008 0.000 1.005 20 S CB -0.521 62.674 63.200 -0.008 0.000 0.867 20 S HN 0.854 nan 8.310 nan 0.000 0.449 21 A N 1.213 124.031 122.820 -0.004 0.000 1.933 21 A HA 0.004 4.332 4.320 0.012 0.000 0.218 21 A C 2.153 179.742 177.584 0.009 0.000 1.175 21 A CA 1.643 53.680 52.037 0.000 0.000 0.628 21 A CB -0.860 18.137 19.000 -0.004 0.000 0.814 21 A HN 0.575 nan 8.150 nan 0.000 0.444 22 L N 0.076 121.303 121.223 0.007 0.000 2.046 22 L HA -0.118 4.229 4.340 0.012 0.000 0.208 22 L C 2.261 179.160 176.870 0.049 0.000 1.077 22 L CA 2.661 57.513 54.840 0.020 0.000 0.747 22 L CB -0.616 41.438 42.059 -0.008 0.000 0.896 22 L HN 0.465 nan 8.230 nan 0.000 0.432 23 K N -0.833 119.581 120.400 0.025 0.000 2.063 23 K HA -0.201 4.127 4.320 0.012 0.000 0.208 23 K C 1.946 178.588 176.600 0.070 0.000 1.048 23 K CA 1.593 57.906 56.287 0.043 0.000 0.928 23 K CB -0.057 32.451 32.500 0.012 0.000 0.713 23 K HN 0.347 nan 8.250 nan 0.000 0.442 24 E N 1.165 121.388 120.200 0.040 0.000 2.051 24 E HA -0.185 4.173 4.350 0.012 0.000 0.192 24 E C 1.820 178.439 176.600 0.032 0.000 0.991 24 E CA 1.248 57.665 56.400 0.028 0.000 0.799 24 E CB -0.297 29.409 29.700 0.011 0.000 0.748 24 E HN 0.430 nan 8.360 nan 0.000 0.449 25 D N -0.170 120.253 120.400 0.038 0.000 2.117 25 D HA -0.148 4.500 4.640 0.012 0.000 0.198 25 D C 1.941 178.266 176.300 0.042 0.000 0.982 25 D CA 0.764 54.780 54.000 0.027 0.000 0.828 25 D CB -0.428 40.386 40.800 0.024 0.000 0.967 25 D HN 0.201 nan 8.370 nan 0.000 0.464 26 Y N 1.937 122.218 120.300 -0.032 0.000 2.200 26 Y HA -0.150 4.407 4.550 0.011 0.000 0.290 26 Y C 2.155 178.038 175.900 -0.029 0.000 1.137 26 Y CA 1.572 59.653 58.100 -0.032 0.000 1.163 26 Y CB 0.084 38.527 38.460 -0.028 0.000 0.988 26 Y HN -0.037 nan 8.280 nan 0.000 0.518 27 E N -0.312 119.949 120.200 0.101 0.000 2.106 27 E HA -0.194 4.164 4.350 0.012 0.000 0.192 27 E C 2.344 178.913 176.600 -0.052 0.000 0.984 27 E CA 0.849 57.264 56.400 0.025 0.000 0.806 27 E CB -0.289 29.443 29.700 0.054 0.000 0.750 27 E HN 0.559 nan 8.360 nan 0.000 0.458 28 A N 1.410 124.204 122.820 -0.045 0.000 1.877 28 A HA -0.163 4.165 4.320 0.012 0.000 0.216 28 A C 2.178 179.703 177.584 -0.098 0.000 1.186 28 A CA 1.026 53.028 52.037 -0.058 0.000 0.620 28 A CB -0.509 18.465 19.000 -0.043 0.000 0.822 28 A HN 0.215 nan 8.150 nan 0.000 0.443 29 L N 0.154 121.293 121.223 -0.139 0.000 2.093 29 L HA 0.021 4.368 4.340 0.012 0.000 0.208 29 L C 2.355 179.094 176.870 -0.218 0.000 1.085 29 L CA 2.159 56.892 54.840 -0.179 0.000 0.755 29 L CB -1.043 40.887 42.059 -0.215 0.000 0.904 29 L HN 0.299 nan 8.230 nan 0.000 0.435 30 G N -1.036 107.592 108.800 -0.286 0.000 2.418 30 G HA2 -0.249 3.718 3.960 0.012 0.000 0.217 30 G HA3 -0.249 3.718 3.960 0.012 0.000 0.217 30 G C 1.590 176.406 174.900 -0.139 0.000 1.158 30 G CA 0.770 45.717 45.100 -0.255 0.000 0.771 30 G HN 0.612 nan 8.290 nan 0.000 0.545 31 A N 1.032 123.789 122.820 -0.105 0.000 1.898 31 A HA -0.094 4.234 4.320 0.012 0.000 0.216 31 A C 2.208 179.751 177.584 -0.068 0.000 1.181 31 A CA 1.833 53.829 52.037 -0.069 0.000 0.620 31 A CB -0.564 18.404 19.000 -0.052 0.000 0.819 31 A HN 0.450 nan 8.150 nan 0.000 0.442 32 N N 0.449 119.101 118.700 -0.080 0.000 2.084 32 N HA -0.120 4.628 4.740 0.012 0.000 0.190 32 N C 1.760 177.227 175.510 -0.072 0.000 1.030 32 N CA 1.637 54.644 53.050 -0.072 0.000 0.849 32 N CB -0.268 38.171 38.487 -0.080 0.000 1.012 32 N HN 0.494 nan 8.380 nan 0.000 0.423 33 L N 0.782 121.950 121.223 -0.092 0.000 2.131 33 L HA -0.089 4.259 4.340 0.012 0.000 0.210 33 L C 2.725 179.557 176.870 -0.064 0.000 1.092 33 L CA 1.082 55.872 54.840 -0.083 0.000 0.759 33 L CB -0.511 41.483 42.059 -0.108 0.000 0.903 33 L HN 0.195 nan 8.230 nan 0.000 0.435 34 A N 0.185 122.967 122.820 -0.064 0.000 1.902 34 A HA -0.196 4.131 4.320 0.012 0.000 0.217 34 A C 2.358 179.920 177.584 -0.036 0.000 1.181 34 A CA 1.336 53.345 52.037 -0.046 0.000 0.623 34 A CB -0.447 18.527 19.000 -0.043 0.000 0.818 34 A HN 0.319 nan 8.150 nan 0.000 0.443 35 R N -0.853 119.625 120.500 -0.037 0.000 2.193 35 R HA -0.029 4.318 4.340 0.012 0.000 0.229 35 R C 1.565 177.849 176.300 -0.026 0.000 1.110 35 R CA 1.184 57.266 56.100 -0.029 0.000 0.988 35 R CB -0.145 30.137 30.300 -0.031 0.000 0.871 35 R HN 0.442 nan 8.270 nan 0.000 0.458 36 R N -0.572 119.909 120.500 -0.030 0.000 2.359 36 R HA 0.115 4.463 4.340 0.012 0.000 0.231 36 R C 0.686 176.973 176.300 -0.021 0.000 0.913 36 R CA 0.452 56.538 56.100 -0.024 0.000 1.075 36 R CB 0.845 31.127 30.300 -0.029 0.000 1.087 36 R HN 0.283 nan 8.270 nan 0.000 0.515 37 G N 0.746 109.532 108.800 -0.023 0.000 2.176 37 G HA2 -0.242 3.726 3.960 0.012 0.000 0.252 37 G HA3 -0.242 3.726 3.960 0.012 0.000 0.252 37 G C -0.105 174.781 174.900 -0.024 0.000 1.024 37 G CA 0.125 45.213 45.100 -0.020 0.000 0.755 37 G HN 0.154 nan 8.290 nan 0.000 0.507 38 V N 0.221 120.116 119.914 -0.033 0.000 2.555 38 V HA 0.558 4.686 4.120 0.012 0.000 0.302 38 V C -0.304 175.762 176.094 -0.046 0.000 1.038 38 V CA -0.780 61.497 62.300 -0.039 0.000 0.887 38 V CB 2.027 33.821 31.823 -0.048 0.000 0.991 38 V HN 0.318 nan 8.190 nan 0.000 0.434 39 D N 3.269 123.647 120.400 -0.038 0.000 2.380 39 D HA 0.217 4.864 4.640 0.012 0.000 0.230 39 D C 0.934 177.208 176.300 -0.044 0.000 1.154 39 D CA -0.178 53.802 54.000 -0.034 0.000 0.859 39 D CB 1.175 41.966 40.800 -0.015 0.000 1.045 39 D HN 0.529 nan 8.370 nan 0.000 0.495 40 I N 3.076 123.602 120.570 -0.073 0.000 2.335 40 I HA -0.259 3.919 4.170 0.012 0.000 0.251 40 I C 1.766 177.877 176.117 -0.010 0.000 1.129 40 I CA 1.283 62.521 61.300 -0.104 0.000 1.402 40 I CB 0.272 38.113 38.000 -0.265 0.000 1.069 40 I HN 0.411 nan 8.210 nan 0.000 0.424 41 E N 1.352 121.573 120.200 0.035 0.000 2.110 41 E HA -0.208 4.150 4.350 0.012 0.000 0.193 41 E C 1.978 178.606 176.600 0.047 0.000 0.988 41 E CA 1.698 58.147 56.400 0.081 0.000 0.804 41 E CB -0.289 29.452 29.700 0.068 0.000 0.745 41 E HN 0.556 nan 8.360 nan 0.000 0.458 42 A N -0.042 122.790 122.820 0.019 0.000 1.930 42 A HA -0.096 4.231 4.320 0.012 0.000 0.217 42 A C 2.455 180.039 177.584 0.000 0.000 1.175 42 A CA 1.556 53.600 52.037 0.010 0.000 0.627 42 A CB -0.575 18.424 19.000 -0.001 0.000 0.815 42 A HN 0.194 nan 8.150 nan 0.000 0.443 43 V N -0.456 119.447 119.914 -0.018 0.000 2.323 43 V HA -0.190 3.938 4.120 0.012 0.000 0.244 43 V C 2.696 178.784 176.094 -0.011 0.000 1.041 43 V CA 2.366 64.638 62.300 -0.047 0.000 1.025 43 V CB -1.377 30.398 31.823 -0.079 0.000 0.656 43 V HN 0.567 nan 8.190 nan 0.000 0.451 44 T N 0.744 115.320 114.554 0.036 0.000 2.720 44 T HA -0.189 4.168 4.350 0.012 0.000 0.268 44 T C 2.089 176.820 174.700 0.052 0.000 1.037 44 T CA 1.670 63.812 62.100 0.071 0.000 1.144 44 T CB -0.477 68.481 68.868 0.149 0.000 0.864 44 T HN 0.564 nan 8.240 nan 0.000 0.444 45 A N 1.691 124.539 122.820 0.047 0.000 1.908 45 A HA -0.158 4.170 4.320 0.012 0.000 0.218 45 A C 2.280 179.893 177.584 0.048 0.000 1.181 45 A CA 1.640 53.703 52.037 0.043 0.000 0.627 45 A CB -0.405 18.618 19.000 0.040 0.000 0.818 45 A HN 0.466 nan 8.150 nan 0.000 0.445 46 K N -0.672 119.762 120.400 0.058 0.000 2.116 46 K HA 0.023 4.350 4.320 0.012 0.000 0.203 46 K C 1.847 178.560 176.600 0.187 0.000 1.052 46 K CA 1.090 57.446 56.287 0.115 0.000 0.952 46 K CB -0.235 32.333 32.500 0.113 0.000 0.729 46 K HN 0.292 nan 8.250 nan 0.000 0.446 47 V N 2.106 122.102 119.914 0.136 0.000 2.343 47 V HA -0.232 3.895 4.120 0.012 0.000 0.247 47 V C 1.805 177.939 176.094 0.066 0.000 1.051 47 V CA 1.766 64.155 62.300 0.149 0.000 1.036 47 V CB -0.427 31.426 31.823 0.051 0.000 0.654 47 V HN 0.334 nan 8.190 nan 0.000 0.451 48 E N -0.129 120.091 120.200 0.033 0.000 2.267 48 E HA -0.198 4.159 4.350 0.012 0.000 0.197 48 E C 1.744 178.286 176.600 -0.096 0.000 0.998 48 E CA 0.849 57.258 56.400 0.014 0.000 0.830 48 E CB -0.072 29.650 29.700 0.037 0.000 0.751 48 E HN 0.576 nan 8.360 nan 0.000 0.491 49 K N -0.016 120.261 120.400 -0.205 0.000 2.372 49 K HA 0.091 4.418 4.320 0.012 0.000 0.200 49 K C -0.195 175.795 176.600 -1.016 0.000 1.022 49 K CA -0.323 55.629 56.287 -0.558 0.000 1.125 49 K CB 0.347 32.717 32.500 -0.216 0.000 0.855 49 K HN -0.017 nan 8.250 nan 0.000 0.524 50 F N 1.634 121.109 119.950 -0.792 0.000 2.421 50 F HA 0.282 4.813 4.527 0.007 0.000 0.358 50 F C -0.650 174.757 175.800 -0.656 0.000 1.115 50 F CA -0.831 56.729 58.000 -0.734 0.000 1.160 50 F CB 0.307 38.905 39.000 -0.670 0.000 1.123 50 F HN -0.219 nan 8.300 nan 0.000 0.508 51 F N 5.252 124.776 119.950 -0.709 0.000 2.546 51 F HA 0.683 5.223 4.527 0.022 0.000 0.320 51 F C -0.543 174.975 175.800 -0.470 0.000 1.076 51 F CA -1.452 56.304 58.000 -0.407 0.000 0.928 51 F CB 1.601 40.463 39.000 -0.230 0.000 1.189 51 F HN 0.211 nan 8.300 nan 0.000 0.465 52 V N 1.935 121.867 119.914 0.031 0.000 2.686 52 V HA 0.852 4.979 4.120 0.012 0.000 0.306 52 V C -0.761 175.378 176.094 0.075 0.000 1.065 52 V CA -0.806 61.550 62.300 0.093 0.000 0.894 52 V CB 1.567 33.492 31.823 0.170 0.000 1.004 52 V HN 1.046 nan 8.190 nan 0.000 0.424 53 A N 5.725 128.594 122.820 0.081 0.000 2.425 53 A HA 0.639 4.966 4.320 0.012 0.000 0.249 53 A C -0.029 177.528 177.584 -0.045 0.000 1.084 53 A CA 0.159 52.200 52.037 0.007 0.000 0.781 53 A CB 0.653 19.670 19.000 0.028 0.000 1.019 53 A HN 1.807 nan 8.150 nan 0.000 0.490 54 V N 0.934 120.782 119.914 -0.110 0.000 2.481 54 V HA 0.622 4.750 4.120 0.012 0.000 0.286 54 V C -2.450 173.459 176.094 -0.307 0.000 1.042 54 V CA -2.296 59.896 62.300 -0.180 0.000 0.928 54 V CB 1.222 32.950 31.823 -0.158 0.000 0.986 54 V HN 0.781 nan 8.190 nan 0.000 0.462 55 P HA 0.213 nan 4.420 nan 0.000 0.286 55 P C 0.813 177.692 177.300 -0.702 0.000 1.269 55 P CA -0.114 62.326 63.100 -1.101 0.000 0.787 55 P CB 1.779 32.293 31.700 -1.977 0.000 0.920 56 S N 2.660 118.146 115.700 -0.357 0.000 2.399 56 S HA -0.172 4.306 4.470 0.012 0.000 0.231 56 S C 1.469 176.123 174.600 0.090 0.000 1.022 56 S CA 0.651 58.858 58.200 0.012 0.000 0.983 56 S CB -1.382 61.973 63.200 0.258 0.000 0.803 56 S HN 0.702 nan 8.310 nan 0.000 0.480 57 W N 1.620 122.994 121.300 0.124 0.000 3.077 57 W HA 0.577 5.245 4.660 0.012 0.000 0.245 57 W C 1.580 178.038 176.519 -0.102 0.000 1.316 57 W CA -0.226 57.152 57.345 0.054 0.000 1.537 57 W CB -0.593 28.980 29.460 0.188 0.000 1.131 57 W HN 0.216 nan 8.180 nan 0.000 0.695 58 G N 0.376 108.976 108.800 -0.334 0.000 2.921 58 G HA2 -0.000 3.967 3.960 0.012 0.000 0.213 58 G HA3 -0.000 3.967 3.960 0.012 0.000 0.213 58 G C 1.118 176.061 174.900 0.072 0.000 1.143 58 G CA 0.413 45.404 45.100 -0.181 0.000 0.764 58 G HN 0.206 nan 8.290 nan 0.000 0.542 59 V N 0.916 120.832 119.914 0.003 0.000 2.719 59 V HA 0.177 4.305 4.120 0.012 0.000 0.252 59 V C 1.846 177.988 176.094 0.081 0.000 1.065 59 V CA 1.300 63.614 62.300 0.023 0.000 1.086 59 V CB -0.136 31.695 31.823 0.012 0.000 0.700 59 V HN 0.324 nan 8.190 nan 0.000 0.467 60 G N -0.677 108.188 108.800 0.108 0.000 2.462 60 G HA2 0.424 4.392 3.960 0.012 0.000 0.319 60 G HA3 0.424 4.392 3.960 0.012 0.000 0.319 60 G C -0.307 174.689 174.900 0.160 0.000 1.171 60 G CA -0.226 44.946 45.100 0.118 0.000 0.920 60 G HN 0.154 nan 8.290 nan 0.000 0.499 61 T N 0.417 115.061 114.554 0.150 0.000 2.916 61 T HA 0.448 4.805 4.350 0.012 0.000 0.303 61 T C 0.986 175.798 174.700 0.185 0.000 1.025 61 T CA 0.556 62.764 62.100 0.180 0.000 1.142 61 T CB 1.116 70.079 68.868 0.159 0.000 0.947 61 T HN 0.715 nan 8.240 nan 0.000 0.544 62 G N 0.821 109.763 108.800 0.237 0.000 2.557 62 G HA2 0.745 4.712 3.960 0.012 0.000 0.302 62 G HA3 0.745 4.712 3.960 0.012 0.000 0.302 62 G C -0.116 174.854 174.900 0.117 0.000 1.311 62 G CA -0.412 44.828 45.100 0.233 0.000 1.030 62 G HN 0.987 nan 8.290 nan 0.000 0.509 63 G N -2.037 106.770 108.800 0.011 0.000 2.645 63 G HA2 0.679 4.646 3.960 0.012 0.000 0.292 63 G HA3 0.679 4.646 3.960 0.012 0.000 0.292 63 G C -0.434 174.439 174.900 -0.045 0.000 1.415 63 G CA 0.362 45.464 45.100 0.003 0.000 0.785 63 G HN 1.093 nan 8.290 nan 0.000 0.483 64 T N -2.836 111.725 114.554 0.012 0.000 2.870 64 T HA 0.440 4.798 4.350 0.012 0.000 0.277 64 T C 1.502 176.178 174.700 -0.039 0.000 1.000 64 T CA -0.169 61.943 62.100 0.019 0.000 0.982 64 T CB 1.628 70.593 68.868 0.161 0.000 1.249 64 T HN 0.805 nan 8.240 nan 0.000 0.589 65 R N -0.637 119.798 120.500 -0.108 0.000 2.285 65 R HA 0.084 4.431 4.340 0.012 0.000 0.213 65 R C 1.180 177.279 176.300 -0.335 0.000 1.068 65 R CA 1.118 57.071 56.100 -0.245 0.000 1.004 65 R CB -0.696 29.399 30.300 -0.342 0.000 0.873 65 R HN 0.513 nan 8.270 nan 0.000 0.467 66 F N 0.903 120.847 119.950 -0.010 0.000 2.387 66 F HA 0.376 4.910 4.527 0.012 0.000 0.294 66 F C 1.106 176.871 175.800 -0.059 0.000 1.093 66 F CA 0.650 58.644 58.000 -0.011 0.000 1.420 66 F CB 0.394 39.409 39.000 0.024 0.000 1.086 66 F HN 0.236 nan 8.300 nan 0.000 0.531 67 A N -0.422 122.427 122.820 0.048 0.000 2.549 67 A HA 0.620 4.948 4.320 0.012 0.000 0.291 67 A C -1.246 176.157 177.584 -0.303 0.000 1.034 67 A CA -0.880 51.032 52.037 -0.208 0.000 0.655 67 A CB 0.905 19.668 19.000 -0.394 0.000 1.299 67 A HN 0.052 nan 8.150 nan 0.000 0.427 68 R N 0.154 120.366 120.500 -0.480 0.000 2.575 68 R HA 0.723 5.070 4.340 0.012 0.000 0.293 68 R C -2.119 173.897 176.300 -0.473 0.000 0.983 68 R CA -0.505 55.411 56.100 -0.306 0.000 0.887 68 R CB 0.931 31.147 30.300 -0.141 0.000 1.184 68 R HN 0.598 nan 8.270 nan 0.000 0.445 69 F N 5.672 125.655 119.950 0.054 0.000 2.453 69 F HA 0.349 4.883 4.527 0.012 0.000 0.358 69 F C -1.653 174.181 175.800 0.057 0.000 1.129 69 F CA -1.907 56.125 58.000 0.052 0.000 1.200 69 F CB 1.204 40.236 39.000 0.054 0.000 1.431 69 F HN 0.309 nan 8.300 nan 0.000 0.503 70 P HA 0.164 nan 4.420 nan 0.000 0.269 70 P C 0.326 177.706 177.300 0.134 0.000 1.209 70 P CA 0.127 63.304 63.100 0.129 0.000 0.776 70 P CB 1.420 33.168 31.700 0.081 0.000 0.876 71 G N 1.344 110.215 108.800 0.119 0.000 2.606 71 G HA2 0.529 4.496 3.960 0.012 0.000 0.262 71 G HA3 0.529 4.496 3.960 0.012 0.000 0.262 71 G C -0.275 174.676 174.900 0.085 0.000 1.394 71 G CA -0.373 44.789 45.100 0.104 0.000 1.044 71 G HN 0.666 nan 8.290 nan 0.000 0.553 72 T N -3.563 111.036 114.554 0.075 0.000 2.899 72 T HA 0.455 4.813 4.350 0.012 0.000 0.284 72 T C 1.202 175.938 174.700 0.060 0.000 1.004 72 T CA 0.723 62.858 62.100 0.058 0.000 1.043 72 T CB 1.070 69.964 68.868 0.043 0.000 1.013 72 T HN 2.167 nan 8.240 nan 0.000 0.518 73 G N 1.306 110.131 108.800 0.042 0.000 2.305 73 G HA2 -0.199 3.768 3.960 0.012 0.000 0.287 73 G HA3 -0.199 3.768 3.960 0.012 0.000 0.287 73 G C -0.044 174.895 174.900 0.065 0.000 1.036 73 G CA -0.102 45.020 45.100 0.037 0.000 0.887 73 G HN 0.888 nan 8.290 nan 0.000 0.505 74 E N 0.907 121.147 120.200 0.068 0.000 2.414 74 E HA 0.162 4.520 4.350 0.012 0.000 0.263 74 E C -1.654 174.993 176.600 0.078 0.000 1.000 74 E CA -1.330 55.117 56.400 0.078 0.000 0.914 74 E CB 0.715 30.457 29.700 0.070 0.000 0.948 74 E HN 0.351 nan 8.360 nan 0.000 0.444 75 P HA 0.074 nan 4.420 nan 0.000 0.268 75 P C -0.072 177.277 177.300 0.082 0.000 1.204 75 P CA 0.094 63.251 63.100 0.096 0.000 0.768 75 P CB 0.581 32.344 31.700 0.106 0.000 0.842 76 R N 1.507 122.059 120.500 0.086 0.000 2.317 76 R HA 0.371 4.719 4.340 0.012 0.000 0.208 76 R C 1.183 177.535 176.300 0.086 0.000 0.914 76 R CA 0.233 56.380 56.100 0.078 0.000 1.060 76 R CB 0.318 30.664 30.300 0.076 0.000 1.015 76 R HN 0.683 nan 8.270 nan 0.000 0.498 77 G N -0.479 108.380 108.800 0.099 0.000 2.342 77 G HA2 0.075 4.042 3.960 0.012 0.000 0.297 77 G HA3 0.075 4.042 3.960 0.012 0.000 0.297 77 G C -0.325 174.620 174.900 0.076 0.000 1.313 77 G CA -0.795 44.360 45.100 0.091 0.000 0.830 77 G HN -0.032 nan 8.290 nan 0.000 0.506 78 I N -0.355 120.214 120.570 -0.003 0.000 2.286 78 I HA 0.047 4.225 4.170 0.012 0.000 0.248 78 I C 2.292 178.373 176.117 -0.060 0.000 1.115 78 I CA 1.569 62.833 61.300 -0.060 0.000 1.392 78 I CB -0.440 37.454 38.000 -0.176 0.000 1.065 78 I HN 0.410 nan 8.210 nan 0.000 0.418 79 F N 0.843 120.860 119.950 0.113 0.000 2.134 79 F HA -0.187 4.347 4.527 0.012 0.000 0.299 79 F C 2.354 178.211 175.800 0.095 0.000 1.097 79 F CA 1.580 59.640 58.000 0.101 0.000 1.264 79 F CB -1.081 37.967 39.000 0.082 0.000 1.001 79 F HN 0.125 nan 8.300 nan 0.000 0.479 80 D N 0.166 120.719 120.400 0.256 0.000 2.117 80 D HA -0.123 4.525 4.640 0.012 0.000 0.198 80 D C 2.141 178.538 176.300 0.161 0.000 0.982 80 D CA 1.107 55.219 54.000 0.186 0.000 0.828 80 D CB -0.272 40.617 40.800 0.148 0.000 0.967 80 D HN 0.226 nan 8.370 nan 0.000 0.464 81 K N 0.180 120.662 120.400 0.135 0.000 2.063 81 K HA -0.064 4.263 4.320 0.012 0.000 0.208 81 K C 2.266 178.924 176.600 0.096 0.000 1.048 81 K CA 0.616 56.968 56.287 0.108 0.000 0.928 81 K CB -0.104 32.456 32.500 0.099 0.000 0.713 81 K HN 0.158 nan 8.250 nan 0.000 0.442 82 L N 1.010 122.304 121.223 0.120 0.000 2.046 82 L HA -0.210 4.137 4.340 0.012 0.000 0.208 82 L C 1.867 178.791 176.870 0.090 0.000 1.077 82 L CA 1.054 55.956 54.840 0.103 0.000 0.747 82 L CB -0.478 41.680 42.059 0.166 0.000 0.896 82 L HN 0.176 nan 8.230 nan 0.000 0.432 83 D N 0.177 120.659 120.400 0.136 0.000 2.123 83 D HA -0.189 4.459 4.640 0.012 0.000 0.196 83 D C 1.773 178.154 176.300 0.136 0.000 0.992 83 D CA 1.302 55.389 54.000 0.144 0.000 0.833 83 D CB -0.175 40.736 40.800 0.186 0.000 0.954 83 D HN 0.293 nan 8.370 nan 0.000 0.455 84 D N -0.533 119.951 120.400 0.140 0.000 2.149 84 D HA -0.065 4.582 4.640 0.012 0.000 0.201 84 D C 2.141 178.422 176.300 -0.031 0.000 0.972 84 D CA 0.366 54.422 54.000 0.094 0.000 0.835 84 D CB -0.493 40.387 40.800 0.134 0.000 0.966 84 D HN 0.213 nan 8.370 nan 0.000 0.476 85 C N 1.039 120.325 119.300 -0.024 0.000 2.422 85 C HA -0.011 4.457 4.460 0.012 0.000 0.279 85 C C 2.849 177.785 174.990 -0.090 0.000 1.305 85 C CA 0.665 59.638 59.018 -0.075 0.000 1.757 85 C CB -0.965 26.731 27.740 -0.073 0.000 1.962 85 C HN 0.358 nan 8.230 nan 0.000 0.499 86 A N 0.213 122.996 122.820 -0.062 0.000 1.978 86 A HA -0.103 4.224 4.320 0.012 0.000 0.220 86 A C 2.237 179.774 177.584 -0.079 0.000 1.170 86 A CA 2.049 54.049 52.037 -0.062 0.000 0.636 86 A CB -0.567 18.420 19.000 -0.022 0.000 0.810 86 A HN 0.395 nan 8.150 nan 0.000 0.448 87 V N 0.175 120.010 119.914 -0.132 0.000 2.358 87 V HA -0.256 3.871 4.120 0.012 0.000 0.246 87 V C 2.398 178.400 176.094 -0.153 0.000 1.047 87 V CA 1.962 64.146 62.300 -0.193 0.000 1.035 87 V CB -0.684 30.890 31.823 -0.415 0.000 0.658 87 V HN 0.590 nan 8.190 nan 0.000 0.452 88 I N 0.122 120.592 120.570 -0.167 0.000 2.208 88 I HA -0.304 3.873 4.170 0.012 0.000 0.245 88 I C 2.651 178.706 176.117 -0.104 0.000 1.097 88 I CA 1.925 63.133 61.300 -0.154 0.000 1.363 88 I CB -0.413 37.492 38.000 -0.158 0.000 1.051 88 I HN 0.364 nan 8.210 nan 0.000 0.413 89 Q N 1.226 120.969 119.800 -0.096 0.000 2.079 89 Q HA -0.258 4.090 4.340 0.012 0.000 0.200 89 Q C 2.145 178.117 176.000 -0.047 0.000 0.974 89 Q CA 1.801 57.557 55.803 -0.079 0.000 0.840 89 Q CB -0.417 28.257 28.738 -0.107 0.000 0.898 89 Q HN 0.500 nan 8.270 nan 0.000 0.430 90 Q N -0.553 119.227 119.800 -0.033 0.000 2.096 90 Q HA -0.147 4.201 4.340 0.012 0.000 0.204 90 Q C 1.912 177.911 176.000 -0.001 0.000 0.982 90 Q CA 1.687 57.496 55.803 0.010 0.000 0.850 90 Q CB -0.065 28.701 28.738 0.047 0.000 0.901 90 Q HN 0.540 nan 8.270 nan 0.000 0.422 91 L N -0.375 120.833 121.223 -0.024 0.000 2.162 91 L HA -0.038 4.309 4.340 0.012 0.000 0.205 91 L C 2.552 179.409 176.870 -0.021 0.000 1.086 91 L CA 1.464 56.291 54.840 -0.022 0.000 0.778 91 L CB -0.315 41.727 42.059 -0.029 0.000 0.928 91 L HN 0.381 nan 8.230 nan 0.000 0.446 92 T N -4.983 109.555 114.554 -0.027 0.000 3.040 92 T HA 0.056 4.414 4.350 0.012 0.000 0.252 92 T C 1.160 175.874 174.700 0.023 0.000 1.064 92 T CA -0.341 61.752 62.100 -0.011 0.000 1.110 92 T CB 0.221 69.075 68.868 -0.024 0.000 0.921 92 T HN 0.099 nan 8.240 nan 0.000 0.480 93 R N 0.347 120.860 120.500 0.022 0.000 3.946 93 R HA -0.163 4.184 4.340 0.012 0.000 0.329 93 R C 0.914 177.305 176.300 0.153 0.000 1.209 93 R CA 0.900 57.034 56.100 0.057 0.000 0.909 93 R CB -2.407 27.939 30.300 0.076 0.000 1.355 93 R HN 0.714 nan 8.270 nan 0.000 0.539 94 A N -0.293 122.602 122.820 0.125 0.000 2.431 94 A HA 0.157 4.485 4.320 0.012 0.000 0.239 94 A C 0.933 178.616 177.584 0.165 0.000 1.230 94 A CA 0.861 53.040 52.037 0.236 0.000 0.928 94 A CB 0.454 19.541 19.000 0.145 0.000 1.006 94 A HN 0.299 nan 8.150 nan 0.000 0.520 95 T N -2.552 112.010 114.554 0.012 0.000 3.532 95 T HA 0.336 4.693 4.350 0.012 0.000 0.241 95 T C -1.850 172.752 174.700 -0.163 0.000 1.238 95 T CA -1.005 61.058 62.100 -0.061 0.000 1.405 95 T CB 0.869 69.697 68.868 -0.067 0.000 0.971 95 T HN 0.107 nan 8.240 nan 0.000 0.640 96 P HA -0.011 nan 4.420 nan 0.000 0.226 96 P C -0.129 176.992 177.300 -0.300 0.000 1.153 96 P CA 0.441 63.333 63.100 -0.347 0.000 0.777 96 P CB 0.037 31.385 31.700 -0.587 0.000 0.794 97 N N -0.930 117.623 118.700 -0.245 0.000 2.319 97 N HA 0.402 5.149 4.740 0.012 0.000 0.305 97 N C -1.204 174.194 175.510 -0.188 0.000 1.103 97 N CA -0.907 52.005 53.050 -0.230 0.000 0.815 97 N CB 2.479 40.877 38.487 -0.149 0.000 1.288 97 N HN -0.317 nan 8.380 nan 0.000 0.493 98 V N 0.998 120.776 119.914 -0.226 0.000 2.581 98 V HA 0.423 4.550 4.120 0.012 0.000 0.303 98 V C -0.254 175.871 176.094 0.051 0.000 1.041 98 V CA -0.671 61.559 62.300 -0.117 0.000 0.907 98 V CB 1.776 33.518 31.823 -0.134 0.000 0.994 98 V HN 0.657 nan 8.190 nan 0.000 0.442 99 S N 5.166 120.889 115.700 0.039 0.000 2.438 99 S HA 0.630 5.107 4.470 0.012 0.000 0.293 99 S C -0.337 174.453 174.600 0.317 0.000 1.141 99 S CA -0.434 57.868 58.200 0.169 0.000 1.080 99 S CB 0.495 63.763 63.200 0.113 0.000 0.978 99 S HN 0.459 nan 8.310 nan 0.000 0.479 100 L N 3.334 124.781 121.223 0.372 0.000 2.360 100 L HA 0.522 4.869 4.340 0.012 0.000 0.271 100 L C 0.096 177.226 176.870 0.432 0.000 1.057 100 L CA -0.733 54.342 54.840 0.392 0.000 0.803 100 L CB 0.874 43.074 42.059 0.235 0.000 1.207 100 L HN 0.575 nan 8.230 nan 0.000 0.445 101 H N 3.050 122.344 119.070 0.374 0.000 2.609 101 H HA 0.473 5.036 4.556 0.012 0.000 0.344 101 H C -1.173 174.209 175.328 0.090 0.000 1.040 101 H CA -0.538 55.624 56.048 0.191 0.000 1.216 101 H CB 1.960 31.835 29.762 0.188 0.000 1.529 101 H HN 0.223 nan 8.280 nan 0.000 0.519 102 I N 6.705 127.341 120.570 0.110 0.000 2.441 102 I HA 0.198 4.376 4.170 0.012 0.000 0.295 102 I C -1.702 174.472 176.117 0.096 0.000 0.994 102 I CA -2.605 58.758 61.300 0.106 0.000 1.144 102 I CB 1.925 39.944 38.000 0.032 0.000 1.314 102 I HN 0.460 nan 8.210 nan 0.000 0.445 103 P HA -0.021 nan 4.420 nan 0.000 0.249 103 P C 1.090 178.528 177.300 0.230 0.000 1.229 103 P CA 0.365 63.541 63.100 0.127 0.000 0.788 103 P CB 0.217 31.984 31.700 0.112 0.000 1.072 104 W N 1.931 123.312 121.300 0.135 0.000 2.321 104 W HA -0.122 4.545 4.660 0.012 0.000 0.306 104 W C 0.928 177.512 176.519 0.108 0.000 1.217 104 W CA 1.186 58.600 57.345 0.116 0.000 1.257 104 W CB -1.690 27.852 29.460 0.137 0.000 1.145 104 W HN 0.112 nan 8.180 nan 0.000 0.509 105 D N 0.227 120.842 120.400 0.357 0.000 2.460 105 D HA 0.018 4.666 4.640 0.012 0.000 0.229 105 D C 0.442 176.790 176.300 0.079 0.000 1.170 105 D CA 0.071 54.187 54.000 0.193 0.000 0.827 105 D CB -0.420 40.505 40.800 0.209 0.000 0.973 105 D HN 0.258 nan 8.370 nan 0.000 0.496 106 K N 0.430 120.888 120.400 0.097 0.000 2.412 106 K HA 0.450 4.777 4.320 0.012 0.000 0.281 106 K C -0.236 176.370 176.600 0.010 0.000 1.027 106 K CA -0.276 56.041 56.287 0.049 0.000 0.989 106 K CB 1.025 33.567 32.500 0.069 0.000 0.935 106 K HN -0.064 nan 8.250 nan 0.000 0.475 107 A N 2.496 125.309 122.820 -0.012 0.000 2.544 107 A HA 0.194 4.522 4.320 0.012 0.000 0.291 107 A C -1.741 175.863 177.584 0.033 0.000 1.055 107 A CA -0.915 51.122 52.037 0.001 0.000 0.651 107 A CB 0.811 19.706 19.000 -0.174 0.000 1.296 107 A HN 0.852 nan 8.150 nan 0.000 0.431 108 D N 0.940 121.406 120.400 0.110 0.000 2.451 108 D HA 0.314 4.961 4.640 0.012 0.000 0.254 108 D C -1.477 174.865 176.300 0.070 0.000 1.204 108 D CA -0.721 53.335 54.000 0.094 0.000 0.896 108 D CB 0.856 41.731 40.800 0.124 0.000 1.136 108 D HN 0.116 nan 8.370 nan 0.000 0.499 109 P HA -0.210 nan 4.420 nan 0.000 0.216 109 P C 1.079 178.373 177.300 -0.010 0.000 1.153 109 P CA 1.325 64.403 63.100 -0.038 0.000 0.858 109 P CB 0.169 31.841 31.700 -0.047 0.000 0.789 110 K N 0.627 121.042 120.400 0.025 0.000 2.063 110 K HA -0.183 4.145 4.320 0.012 0.000 0.208 110 K C 1.851 178.499 176.600 0.080 0.000 1.048 110 K CA 1.730 58.041 56.287 0.041 0.000 0.928 110 K CB -0.705 31.818 32.500 0.037 0.000 0.713 110 K HN 0.139 nan 8.250 nan 0.000 0.442 111 E N 0.012 120.289 120.200 0.128 0.000 2.107 111 E HA -0.105 4.252 4.350 0.012 0.000 0.191 111 E C 2.052 178.847 176.600 0.324 0.000 0.982 111 E CA 1.047 57.567 56.400 0.201 0.000 0.809 111 E CB -0.114 29.743 29.700 0.260 0.000 0.756 111 E HN 0.243 nan 8.360 nan 0.000 0.459 112 L N 1.016 122.400 121.223 0.268 0.000 2.017 112 L HA -0.212 4.136 4.340 0.012 0.000 0.208 112 L C 2.549 179.570 176.870 0.251 0.000 1.073 112 L CA 1.082 56.053 54.840 0.218 0.000 0.745 112 L CB -0.323 41.686 42.059 -0.084 0.000 0.894 112 L HN 0.027 nan 8.230 nan 0.000 0.432 113 K N 0.575 121.048 120.400 0.121 0.000 2.057 113 K HA -0.119 4.209 4.320 0.012 0.000 0.207 113 K C 2.006 178.735 176.600 0.216 0.000 1.049 113 K CA 1.608 58.022 56.287 0.211 0.000 0.931 113 K CB -0.399 32.156 32.500 0.092 0.000 0.714 113 K HN 0.227 nan 8.250 nan 0.000 0.440 114 A N 0.557 123.470 122.820 0.154 0.000 1.902 114 A HA -0.152 4.176 4.320 0.012 0.000 0.217 114 A C 2.197 179.853 177.584 0.119 0.000 1.181 114 A CA 1.897 54.000 52.037 0.109 0.000 0.623 114 A CB -0.571 18.474 19.000 0.074 0.000 0.818 114 A HN 0.322 nan 8.150 nan 0.000 0.443 115 R N 0.004 120.614 120.500 0.184 0.000 2.075 115 R HA -0.029 4.319 4.340 0.012 0.000 0.232 115 R C 2.167 178.559 176.300 0.154 0.000 1.126 115 R CA 1.924 58.133 56.100 0.182 0.000 0.963 115 R CB -1.321 29.173 30.300 0.324 0.000 0.858 115 R HN 0.379 nan 8.270 nan 0.000 0.435 116 G N 0.281 109.214 108.800 0.222 0.000 2.421 116 G HA2 -0.262 3.706 3.960 0.012 0.000 0.216 116 G HA3 -0.262 3.706 3.960 0.012 0.000 0.216 116 G C 1.003 175.910 174.900 0.011 0.000 1.171 116 G CA 1.027 46.177 45.100 0.084 0.000 0.775 116 G HN 0.343 nan 8.290 nan 0.000 0.543 117 D N 1.109 121.546 120.400 0.062 0.000 2.104 117 D HA -0.085 4.562 4.640 0.012 0.000 0.194 117 D C 2.807 179.094 176.300 -0.021 0.000 0.994 117 D CA 1.382 55.391 54.000 0.015 0.000 0.830 117 D CB -0.535 40.287 40.800 0.036 0.000 0.959 117 D HN 0.317 nan 8.370 nan 0.000 0.452 118 A N 0.288 123.102 122.820 -0.009 0.000 1.972 118 A HA -0.072 4.256 4.320 0.012 0.000 0.219 118 A C 2.260 179.799 177.584 -0.076 0.000 1.169 118 A CA 0.811 52.823 52.037 -0.042 0.000 0.635 118 A CB -0.530 18.456 19.000 -0.023 0.000 0.810 118 A HN 0.233 nan 8.150 nan 0.000 0.446 119 L N -1.492 119.698 121.223 -0.055 0.000 2.567 119 L HA 0.223 4.571 4.340 0.012 0.000 0.225 119 L C 1.495 178.305 176.870 -0.100 0.000 1.119 119 L CA 0.496 55.293 54.840 -0.073 0.000 0.871 119 L CB -0.089 41.949 42.059 -0.035 0.000 1.036 119 L HN 0.553 nan 8.230 nan 0.000 0.459 120 G N 1.049 109.786 108.800 -0.105 0.000 2.171 120 G HA2 -0.244 3.723 3.960 0.012 0.000 0.238 120 G HA3 -0.244 3.723 3.960 0.012 0.000 0.238 120 G C -0.219 174.587 174.900 -0.157 0.000 1.039 120 G CA -0.194 44.836 45.100 -0.117 0.000 0.759 120 G HN 0.206 nan 8.290 nan 0.000 0.501 121 L N -0.213 120.897 121.223 -0.188 0.000 2.365 121 L HA 0.804 5.152 4.340 0.012 0.000 0.273 121 L C 0.961 177.579 176.870 -0.420 0.000 1.000 121 L CA -0.534 54.126 54.840 -0.300 0.000 0.819 121 L CB 2.021 43.886 42.059 -0.324 0.000 1.284 121 L HN 0.241 nan 8.230 nan 0.000 0.418 122 G N 0.900 109.428 108.800 -0.453 0.000 2.753 122 G HA2 0.738 4.706 3.960 0.012 0.000 0.285 122 G HA3 0.738 4.706 3.960 0.012 0.000 0.285 122 G C -1.453 173.023 174.900 -0.707 0.000 1.344 122 G CA -0.411 44.435 45.100 -0.423 0.000 1.050 122 G HN 0.283 nan 8.290 nan 0.000 0.532 123 F N -0.300 119.624 119.950 -0.044 0.000 2.529 123 F HA 0.371 4.906 4.527 0.013 0.000 0.320 123 F C 0.354 176.123 175.800 -0.050 0.000 1.118 123 F CA -0.830 57.151 58.000 -0.032 0.000 0.915 123 F CB 2.309 41.302 39.000 -0.012 0.000 1.161 123 F HN 0.354 nan 8.300 nan 0.000 0.445 124 D N 1.065 121.539 120.400 0.123 0.000 2.475 124 D HA 0.521 5.169 4.640 0.012 0.000 0.286 124 D C -0.134 176.202 176.300 0.060 0.000 1.205 124 D CA -0.266 53.773 54.000 0.064 0.000 1.092 124 D CB 1.365 42.209 40.800 0.073 0.000 1.147 124 D HN 0.623 nan 8.370 nan 0.000 0.575 125 A N 0.652 123.515 122.820 0.071 0.000 2.531 125 A HA 0.149 4.477 4.320 0.012 0.000 0.236 125 A C 0.598 178.246 177.584 0.108 0.000 1.062 125 A CA 0.127 52.193 52.037 0.049 0.000 0.760 125 A CB 0.037 19.155 19.000 0.196 0.000 0.995 125 A HN 0.415 nan 8.150 nan 0.000 0.501 126 M N 2.110 121.746 119.600 0.060 0.000 2.241 126 M HA 0.206 4.694 4.480 0.012 0.000 0.335 126 M C 0.043 176.389 176.300 0.077 0.000 1.122 126 M CA 0.181 55.540 55.300 0.098 0.000 1.164 126 M CB 0.226 32.903 32.600 0.129 0.000 1.459 126 M HN 0.670 nan 8.290 nan 0.000 0.461 127 N N 0.947 119.629 118.700 -0.031 0.000 2.399 127 N HA 0.303 5.051 4.740 0.012 0.000 0.284 127 N C -0.898 174.381 175.510 -0.386 0.000 1.025 127 N CA -0.224 52.680 53.050 -0.243 0.000 0.885 127 N CB 1.832 39.996 38.487 -0.539 0.000 1.339 127 N HN 0.627 nan 8.380 nan 0.000 0.487 128 S N 1.545 117.150 115.700 -0.157 0.000 2.652 128 S HA 0.348 4.825 4.470 0.012 0.000 0.270 128 S C 0.004 174.633 174.600 0.049 0.000 1.243 128 S CA -0.695 57.518 58.200 0.023 0.000 0.999 128 S CB 1.557 64.812 63.200 0.093 0.000 0.973 128 S HN 0.562 nan 8.310 nan 0.000 0.544 129 N N 0.693 119.437 118.700 0.073 0.000 2.609 129 N HA 0.242 4.989 4.740 0.012 0.000 0.268 129 N C -0.628 174.431 175.510 -0.752 0.000 1.106 129 N CA -0.384 52.358 53.050 -0.514 0.000 0.823 129 N CB 1.262 39.294 38.487 -0.757 0.000 1.263 129 N HN 0.844 nan 8.380 nan 0.000 0.533 130 T N 0.077 114.256 114.554 -0.624 0.000 3.355 130 T HA 0.232 4.589 4.350 0.012 0.000 0.276 130 T C 0.413 174.759 174.700 -0.590 0.000 1.003 130 T CA -0.509 61.080 62.100 -0.852 0.000 0.943 130 T CB -1.231 67.006 68.868 -1.052 0.000 1.158 130 T HN 0.266 nan 8.240 nan 0.000 0.513 131 F N 0.285 120.092 119.950 -0.239 0.000 2.688 131 F HA 0.646 5.181 4.527 0.012 0.000 0.310 131 F C 0.155 175.967 175.800 0.020 0.000 1.098 131 F CA -1.036 56.874 58.000 -0.149 0.000 1.228 131 F CB -0.168 38.709 39.000 -0.205 0.000 1.042 131 F HN 0.312 nan 8.300 nan 0.000 0.557 132 S N -1.218 114.437 115.700 -0.074 0.000 2.570 132 S HA 0.503 4.981 4.470 0.012 0.000 0.270 132 S C -1.722 172.903 174.600 0.041 0.000 1.149 132 S CA -0.941 57.282 58.200 0.038 0.000 0.837 132 S CB 2.135 65.359 63.200 0.040 0.000 1.124 132 S HN 0.009 nan 8.310 nan 0.000 0.465 133 D N 1.142 121.553 120.400 0.018 0.000 2.177 133 D HA 0.707 5.354 4.640 0.012 0.000 0.247 133 D C 0.028 176.302 176.300 -0.044 0.000 1.063 133 D CA -0.031 53.933 54.000 -0.060 0.000 0.867 133 D CB 1.731 42.472 40.800 -0.099 0.000 1.168 133 D HN 0.854 nan 8.370 nan 0.000 0.445 134 A N 2.590 125.369 122.820 -0.069 0.000 2.294 134 A HA 0.682 5.010 4.320 0.012 0.000 0.330 134 A C -2.395 175.165 177.584 -0.040 0.000 1.133 134 A CA -1.379 50.639 52.037 -0.031 0.000 0.836 134 A CB 0.338 19.324 19.000 -0.023 0.000 1.190 134 A HN 0.328 nan 8.150 nan 0.000 0.492 135 P HA 0.355 nan 4.420 nan 0.000 0.268 135 P C 0.862 178.143 177.300 -0.032 0.000 1.204 135 P CA 1.617 64.705 63.100 -0.021 0.000 0.768 135 P CB 0.775 32.474 31.700 -0.001 0.000 0.842 136 G N 1.345 110.117 108.800 -0.047 0.000 2.179 136 G HA2 -0.295 3.673 3.960 0.012 0.000 0.260 136 G HA3 -0.295 3.673 3.960 0.012 0.000 0.260 136 G C 0.258 175.110 174.900 -0.080 0.000 0.977 136 G CA -0.127 44.941 45.100 -0.054 0.000 0.641 136 G HN 0.658 nan 8.290 nan 0.000 0.533 137 Q N 0.226 119.963 119.800 -0.105 0.000 2.297 137 Q HA 0.611 4.958 4.340 0.012 0.000 0.267 137 Q C 1.720 177.598 176.000 -0.202 0.000 1.006 137 Q CA 0.557 56.269 55.803 -0.152 0.000 0.896 137 Q CB 0.808 29.423 28.738 -0.205 0.000 1.186 137 Q HN 0.658 nan 8.270 nan 0.000 0.392 138 A N 4.436 127.116 122.820 -0.234 0.000 1.898 138 A HA -0.098 4.230 4.320 0.012 0.000 0.216 138 A C -0.122 177.077 177.584 -0.642 0.000 1.181 138 A CA 1.187 52.976 52.037 -0.415 0.000 0.620 138 A CB -0.202 18.532 19.000 -0.444 0.000 0.819 138 A HN 0.861 nan 8.150 nan 0.000 0.442 139 H N -1.460 117.482 119.070 -0.214 0.000 2.529 139 H HA 0.527 5.091 4.556 0.012 0.000 0.348 139 H C -0.249 174.830 175.328 -0.414 0.000 1.079 139 H CA -0.153 55.741 56.048 -0.255 0.000 1.198 139 H CB 1.574 31.191 29.762 -0.242 0.000 1.521 139 H HN 0.189 nan 8.280 nan 0.000 0.514 140 S N 1.497 117.079 115.700 -0.196 0.000 2.580 140 S HA 0.065 4.542 4.470 0.012 0.000 0.274 140 S C -0.076 174.413 174.600 -0.185 0.000 1.329 140 S CA -0.428 57.625 58.200 -0.246 0.000 1.036 140 S CB 0.359 63.499 63.200 -0.099 0.000 0.919 140 S HN 0.590 nan 8.310 nan 0.000 0.515 141 Y N 2.576 122.872 120.300 -0.008 0.000 2.532 141 Y HA 0.306 4.863 4.550 0.013 0.000 0.283 141 Y C 1.792 177.707 175.900 0.026 0.000 1.181 141 Y CA -0.513 57.604 58.100 0.029 0.000 1.256 141 Y CB -0.500 37.944 38.460 -0.027 0.000 1.112 141 Y HN 0.733 nan 8.280 nan 0.000 0.521 142 K N 0.059 120.491 120.400 0.053 0.000 2.044 142 K HA -0.223 4.105 4.320 0.012 0.000 0.210 142 K C 0.242 176.712 176.600 -0.217 0.000 1.049 142 K CA 1.927 58.107 56.287 -0.178 0.000 0.927 142 K CB -0.180 32.048 32.500 -0.454 0.000 0.713 142 K HN 0.311 nan 8.250 nan 0.000 0.443 143 Y N -0.156 120.261 120.300 0.195 0.000 2.625 143 Y HA 0.346 4.904 4.550 0.012 0.000 0.285 143 Y C 0.594 176.514 175.900 0.034 0.000 1.168 143 Y CA 0.145 58.283 58.100 0.063 0.000 1.250 143 Y CB 0.998 39.417 38.460 -0.068 0.000 1.130 143 Y HN 0.316 nan 8.280 nan 0.000 0.526 144 G N -0.651 108.329 108.800 0.300 0.000 2.354 144 G HA2 0.211 4.179 3.960 0.012 0.000 0.582 144 G HA3 0.211 4.179 3.960 0.012 0.000 0.582 144 G C -0.013 175.097 174.900 0.350 0.000 1.316 144 G CA -0.236 45.010 45.100 0.242 0.000 0.995 144 G HN 0.306 nan 8.290 nan 0.000 0.573 145 S N -1.285 114.503 115.700 0.146 0.000 4.163 145 S HA 0.343 4.820 4.470 0.012 0.000 0.164 145 S C 1.987 176.611 174.600 0.041 0.000 0.896 145 S CA 0.596 58.790 58.200 -0.010 0.000 1.125 145 S CB -0.218 62.650 63.200 -0.554 0.000 1.698 145 S HN 0.917 nan 8.310 nan 0.000 0.817 146 L N 2.830 124.038 121.223 -0.025 0.000 2.362 146 L HA 0.085 4.432 4.340 0.012 0.000 0.219 146 L C 2.060 178.976 176.870 0.076 0.000 1.134 146 L CA 1.419 56.255 54.840 -0.006 0.000 0.807 146 L CB -0.425 41.589 42.059 -0.076 0.000 0.927 146 L HN 0.716 nan 8.230 nan 0.000 0.447 147 S N -3.358 112.432 115.700 0.151 0.000 2.650 147 S HA 0.058 4.535 4.470 0.012 0.000 0.240 147 S C 0.669 175.362 174.600 0.155 0.000 1.007 147 S CA -0.608 57.695 58.200 0.171 0.000 0.984 147 S CB -0.280 63.049 63.200 0.215 0.000 0.910 147 S HN 0.291 nan 8.310 nan 0.000 0.509 148 H N 2.863 121.982 119.070 0.082 0.000 2.948 148 H HA 0.050 4.613 4.556 0.012 0.000 0.351 148 H C 1.622 176.986 175.328 0.059 0.000 1.079 148 H CA 1.712 57.816 56.048 0.093 0.000 1.407 148 H CB 1.439 31.271 29.762 0.116 0.000 1.373 148 H HN 0.454 nan 8.280 nan 0.000 0.605 149 T N 0.981 115.559 114.554 0.040 0.000 2.962 149 T HA -0.160 4.197 4.350 0.012 0.000 0.270 149 T C 0.924 175.737 174.700 0.189 0.000 1.088 149 T CA 0.621 62.771 62.100 0.084 0.000 1.127 149 T CB -0.077 68.776 68.868 -0.024 0.000 0.883 149 T HN 0.420 nan 8.240 nan 0.000 0.493 150 N N 1.072 120.038 118.700 0.442 0.000 2.411 150 N HA 0.538 5.285 4.740 0.012 0.000 0.259 150 N C 1.128 176.643 175.510 0.009 0.000 1.103 150 N CA 0.319 53.461 53.050 0.154 0.000 0.954 150 N CB 1.057 39.567 38.487 0.037 0.000 1.085 150 N HN 0.213 nan 8.380 nan 0.000 0.485 151 A N 4.020 126.827 122.820 -0.022 0.000 1.917 151 A HA -0.172 4.155 4.320 0.012 0.000 0.219 151 A C 2.079 179.594 177.584 -0.116 0.000 1.182 151 A CA 2.043 54.051 52.037 -0.048 0.000 0.633 151 A CB -1.173 17.804 19.000 -0.038 0.000 0.819 151 A HN 0.771 nan 8.150 nan 0.000 0.448 152 A N -1.293 121.401 122.820 -0.210 0.000 1.972 152 A HA -0.057 4.270 4.320 0.012 0.000 0.219 152 A C 2.266 179.579 177.584 -0.452 0.000 1.169 152 A CA 2.217 54.050 52.037 -0.340 0.000 0.635 152 A CB -1.083 17.625 19.000 -0.487 0.000 0.810 152 A HN 0.454 nan 8.150 nan 0.000 0.446 153 T N -0.409 113.855 114.554 -0.483 0.000 2.812 153 T HA -0.087 4.270 4.350 0.012 0.000 0.264 153 T C 2.047 176.714 174.700 -0.056 0.000 1.042 153 T CA 1.284 63.189 62.100 -0.325 0.000 1.140 153 T CB -0.195 68.350 68.868 -0.538 0.000 0.870 153 T HN 0.511 nan 8.240 nan 0.000 0.445 154 R N 1.146 121.619 120.500 -0.044 0.000 2.081 154 R HA 0.053 4.400 4.340 0.012 0.000 0.235 154 R C 2.825 179.120 176.300 -0.008 0.000 1.131 154 R CA 1.282 57.386 56.100 0.007 0.000 0.960 154 R CB -0.498 29.806 30.300 0.007 0.000 0.856 154 R HN 0.354 nan 8.270 nan 0.000 0.436 155 A N 1.142 123.943 122.820 -0.033 0.000 1.933 155 A HA -0.234 4.093 4.320 0.012 0.000 0.218 155 A C 2.127 179.719 177.584 0.012 0.000 1.175 155 A CA 1.326 53.349 52.037 -0.022 0.000 0.628 155 A CB -0.477 18.501 19.000 -0.036 0.000 0.814 155 A HN 0.381 nan 8.150 nan 0.000 0.444 156 Q N -0.504 119.317 119.800 0.035 0.000 2.084 156 Q HA -0.126 4.222 4.340 0.012 0.000 0.202 156 Q C 2.179 178.273 176.000 0.157 0.000 0.978 156 Q CA 1.546 57.410 55.803 0.101 0.000 0.844 156 Q CB -0.331 28.487 28.738 0.133 0.000 0.898 156 Q HN 0.597 nan 8.270 nan 0.000 0.426 157 A N -0.014 122.902 122.820 0.161 0.000 1.902 157 A HA -0.122 4.205 4.320 0.012 0.000 0.217 157 A C 2.208 179.825 177.584 0.054 0.000 1.181 157 A CA 1.457 53.547 52.037 0.089 0.000 0.623 157 A CB -0.716 18.253 19.000 -0.052 0.000 0.818 157 A HN 0.304 nan 8.150 nan 0.000 0.443 158 V N 0.158 120.081 119.914 0.015 0.000 2.295 158 V HA -0.246 3.882 4.120 0.012 0.000 0.246 158 V C 2.648 178.736 176.094 -0.010 0.000 1.049 158 V CA 2.446 64.734 62.300 -0.019 0.000 1.024 158 V CB -0.702 31.098 31.823 -0.038 0.000 0.648 158 V HN 0.715 nan 8.190 nan 0.000 0.447 159 E N -0.041 120.167 120.200 0.014 0.000 2.118 159 E HA -0.268 4.089 4.350 0.012 0.000 0.195 159 E C 2.205 178.812 176.600 0.011 0.000 0.992 159 E CA 1.753 58.155 56.400 0.004 0.000 0.804 159 E CB -0.536 29.177 29.700 0.021 0.000 0.741 159 E HN 0.758 nan 8.360 nan 0.000 0.458 160 H N 0.124 119.183 119.070 -0.017 0.000 2.353 160 H HA -0.063 4.501 4.556 0.012 0.000 0.300 160 H C 1.631 176.929 175.328 -0.051 0.000 1.090 160 H CA 1.643 57.678 56.048 -0.022 0.000 1.327 160 H CB 0.023 29.786 29.762 0.001 0.000 1.383 160 H HN 0.204 nan 8.280 nan 0.000 0.508 161 N N 0.683 119.305 118.700 -0.131 0.000 2.166 161 N HA -0.108 4.640 4.740 0.012 0.000 0.186 161 N C 2.299 177.688 175.510 -0.202 0.000 1.019 161 N CA 0.856 53.796 53.050 -0.182 0.000 0.856 161 N CB 0.015 38.461 38.487 -0.069 0.000 0.993 161 N HN 0.397 nan 8.380 nan 0.000 0.426 162 L N 1.364 122.488 121.223 -0.166 0.000 2.141 162 L HA -0.103 4.244 4.340 0.012 0.000 0.209 162 L C 2.041 178.793 176.870 -0.197 0.000 1.094 162 L CA 1.001 55.731 54.840 -0.182 0.000 0.763 162 L CB -0.326 41.649 42.059 -0.141 0.000 0.908 162 L HN 0.147 nan 8.230 nan 0.000 0.437 163 E N -0.550 119.534 120.200 -0.193 0.000 2.150 163 E HA -0.193 4.165 4.350 0.012 0.000 0.193 163 E C 2.319 178.803 176.600 -0.195 0.000 0.985 163 E CA 1.344 57.639 56.400 -0.175 0.000 0.814 163 E CB -0.156 29.454 29.700 -0.150 0.000 0.752 163 E HN 0.529 nan 8.360 nan 0.000 0.466 164 C N 0.693 119.834 119.300 -0.265 0.000 2.440 164 C HA -0.077 4.391 4.460 0.012 0.000 0.278 164 C C 2.568 177.509 174.990 -0.081 0.000 1.295 164 C CA 0.264 59.171 59.018 -0.185 0.000 1.738 164 C CB -0.722 26.887 27.740 -0.218 0.000 1.987 164 C HN 0.393 nan 8.230 nan 0.000 0.492 165 I N 0.685 121.148 120.570 -0.179 0.000 2.252 165 I HA -0.158 4.020 4.170 0.012 0.000 0.245 165 I C 2.585 178.528 176.117 -0.291 0.000 1.102 165 I CA 1.287 62.361 61.300 -0.377 0.000 1.385 165 I CB -0.523 37.096 38.000 -0.634 0.000 1.064 165 I HN 0.302 nan 8.210 nan 0.000 0.414 166 E N 0.871 120.942 120.200 -0.214 0.000 2.077 166 E HA -0.181 4.177 4.350 0.012 0.000 0.193 166 E C 2.258 178.818 176.600 -0.066 0.000 0.989 166 E CA 1.307 57.620 56.400 -0.144 0.000 0.800 166 E CB -0.243 29.383 29.700 -0.124 0.000 0.746 166 E HN 0.534 nan 8.360 nan 0.000 0.452 167 I N 0.464 121.004 120.570 -0.051 0.000 2.226 167 I HA -0.178 4.000 4.170 0.012 0.000 0.245 167 I C 2.445 178.567 176.117 0.009 0.000 1.100 167 I CA 1.272 62.552 61.300 -0.033 0.000 1.374 167 I CB -0.498 37.475 38.000 -0.045 0.000 1.057 167 I HN 0.111 nan 8.210 nan 0.000 0.413 168 G N 0.909 109.783 108.800 0.123 0.000 2.422 168 G HA2 -0.219 3.749 3.960 0.012 0.000 0.218 168 G HA3 -0.219 3.749 3.960 0.012 0.000 0.218 168 G C 1.698 176.783 174.900 0.308 0.000 1.146 168 G CA 0.483 45.740 45.100 0.262 0.000 0.769 168 G HN 0.336 nan 8.290 nan 0.000 0.547 169 K N 0.595 121.176 120.400 0.302 0.000 2.209 169 K HA 0.093 4.420 4.320 0.012 0.000 0.204 169 K C 2.736 179.398 176.600 0.104 0.000 1.048 169 K CA 0.880 57.305 56.287 0.230 0.000 0.940 169 K CB -0.105 32.432 32.500 0.061 0.000 0.729 169 K HN 0.284 nan 8.250 nan 0.000 0.451 170 A N 1.485 124.331 122.820 0.044 0.000 2.067 170 A HA -0.019 4.308 4.320 0.012 0.000 0.217 170 A C 1.934 179.511 177.584 -0.013 0.000 1.156 170 A CA 0.773 52.814 52.037 0.006 0.000 0.683 170 A CB -0.450 18.539 19.000 -0.019 0.000 0.808 170 A HN 0.450 nan 8.150 nan 0.000 0.455 171 I N -6.046 114.497 120.570 -0.046 0.000 4.082 171 I HA 0.518 4.695 4.170 0.012 0.000 0.337 171 I C 1.052 177.203 176.117 0.058 0.000 1.352 171 I CA 0.570 61.808 61.300 -0.104 0.000 1.097 171 I CB 0.392 38.073 38.000 -0.531 0.000 1.048 171 I HN 0.294 nan 8.210 nan 0.000 0.393 172 G N 1.679 110.522 108.800 0.071 0.000 2.144 172 G HA2 -0.264 3.704 3.960 0.012 0.000 0.218 172 G HA3 -0.264 3.704 3.960 0.012 0.000 0.218 172 G C 0.265 175.176 174.900 0.019 0.000 0.988 172 G CA 0.251 45.398 45.100 0.079 0.000 0.659 172 G HN 0.551 nan 8.290 nan 0.000 0.522 173 S N -0.235 115.454 115.700 -0.018 0.000 2.585 173 S HA 0.610 5.087 4.470 0.012 0.000 0.273 173 S C 0.955 175.153 174.600 -0.670 0.000 1.339 173 S CA 0.191 58.256 58.200 -0.226 0.000 1.028 173 S CB 0.725 63.817 63.200 -0.181 0.000 0.906 173 S HN 0.203 nan 8.310 nan 0.000 0.528 174 K N 1.721 121.557 120.400 -0.940 0.000 2.592 174 K HA 0.472 4.800 4.320 0.012 0.000 0.203 174 K C -0.522 175.218 176.600 -1.433 0.000 1.070 174 K CA -0.047 55.409 56.287 -1.385 0.000 1.062 174 K CB 0.705 32.853 32.500 -0.586 0.000 0.814 174 K HN 0.593 nan 8.250 nan 0.000 0.502 175 A N 0.729 122.703 122.820 -1.411 0.000 2.605 175 A HA 0.651 4.979 4.320 0.012 0.000 0.294 175 A C -2.090 175.307 177.584 -0.312 0.000 1.062 175 A CA -0.738 50.881 52.037 -0.697 0.000 0.682 175 A CB 1.299 19.962 19.000 -0.560 0.000 1.278 175 A HN 0.103 nan 8.150 nan 0.000 0.410 176 L N 0.907 122.109 121.223 -0.034 0.000 2.349 176 L HA 0.776 5.124 4.340 0.012 0.000 0.278 176 L C -0.495 176.414 176.870 0.065 0.000 0.996 176 L CA 0.278 55.188 54.840 0.118 0.000 0.825 176 L CB 2.007 44.188 42.059 0.204 0.000 1.243 176 L HN 0.644 nan 8.230 nan 0.000 0.412 177 T N 4.640 119.285 114.554 0.152 0.000 2.767 177 T HA 0.566 4.923 4.350 0.012 0.000 0.284 177 T C -0.623 174.186 174.700 0.182 0.000 0.973 177 T CA -0.308 61.932 62.100 0.233 0.000 0.996 177 T CB 1.196 70.244 68.868 0.299 0.000 0.927 177 T HN 0.356 nan 8.240 nan 0.000 0.456 178 V N 4.580 124.615 119.914 0.201 0.000 2.313 178 V HA 0.443 4.570 4.120 0.012 0.000 0.278 178 V C -0.860 175.392 176.094 0.262 0.000 1.017 178 V CA -0.987 61.426 62.300 0.189 0.000 0.823 178 V CB 0.772 32.678 31.823 0.139 0.000 1.010 178 V HN 0.907 nan 8.190 nan 0.000 0.443 179 W N 8.390 129.762 121.300 0.119 0.000 2.600 179 W HA 0.811 5.478 4.660 0.013 0.000 0.325 179 W C -0.769 175.826 176.519 0.126 0.000 1.034 179 W CA -0.920 56.484 57.345 0.098 0.000 1.226 179 W CB 1.309 30.810 29.460 0.067 0.000 1.379 179 W HN 0.599 nan 8.180 nan 0.000 0.466 180 I N 2.872 122.878 120.570 -0.941 0.000 2.892 180 I HA 0.802 4.980 4.170 0.012 0.000 0.306 180 I C 0.779 176.116 176.117 -1.300 0.000 1.078 180 I CA -1.170 59.597 61.300 -0.889 0.000 1.032 180 I CB 2.164 39.968 38.000 -0.327 0.000 1.229 180 I HN 0.651 nan 8.210 nan 0.000 0.435 181 G N 1.344 109.615 108.800 -0.883 0.000 3.042 181 G HA2 0.040 4.008 3.960 0.012 0.000 0.212 181 G HA3 0.040 4.008 3.960 0.012 0.000 0.212 181 G C 0.010 174.727 174.900 -0.305 0.000 1.166 181 G CA -0.128 44.614 45.100 -0.596 0.000 0.767 181 G HN 0.738 nan 8.290 nan 0.000 0.546 182 D N 0.937 121.192 120.400 -0.241 0.000 2.752 182 D HA 0.393 5.040 4.640 0.012 0.000 0.225 182 D C 0.925 177.170 176.300 -0.093 0.000 1.104 182 D CA 1.816 55.753 54.000 -0.106 0.000 0.832 182 D CB 0.714 41.487 40.800 -0.046 0.000 1.161 182 D HN 0.385 nan 8.370 nan 0.000 0.505 183 G N 0.135 108.918 108.800 -0.029 0.000 2.356 183 G HA2 0.517 4.485 3.960 0.012 0.000 0.281 183 G HA3 0.517 4.485 3.960 0.012 0.000 0.281 183 G C -1.353 173.590 174.900 0.073 0.000 1.246 183 G CA -0.193 44.906 45.100 -0.001 0.000 0.889 183 G HN 0.733 nan 8.290 nan 0.000 0.486 184 S N -1.257 114.516 115.700 0.122 0.000 2.595 184 S HA 0.658 5.136 4.470 0.012 0.000 0.281 184 S C -0.299 174.419 174.600 0.195 0.000 1.117 184 S CA -0.738 57.586 58.200 0.207 0.000 0.873 184 S CB 2.263 65.653 63.200 0.316 0.000 1.108 184 S HN 0.407 nan 8.310 nan 0.000 0.477 185 N N -0.486 118.298 118.700 0.140 0.000 2.220 185 N HA 0.417 5.164 4.740 0.012 0.000 0.195 185 N C -1.413 173.793 175.510 -0.508 0.000 1.123 185 N CA 0.195 53.163 53.050 -0.137 0.000 0.874 185 N CB 0.048 38.362 38.487 -0.288 0.000 0.995 185 N HN 0.601 nan 8.380 nan 0.000 0.498 186 F N -0.102 119.924 119.950 0.126 0.000 2.578 186 F HA 0.452 4.986 4.527 0.013 0.000 0.311 186 F C -2.302 173.295 175.800 -0.339 0.000 1.094 186 F CA -2.473 55.460 58.000 -0.112 0.000 0.923 186 F CB 1.896 40.860 39.000 -0.060 0.000 1.230 186 F HN -0.304 nan 8.300 nan 0.000 0.450 187 P HA 0.209 nan 4.420 nan 0.000 0.265 187 P C 0.703 177.897 177.300 -0.177 0.000 1.193 187 P CA 1.275 64.012 63.100 -0.605 0.000 0.765 187 P CB 0.724 32.109 31.700 -0.525 0.000 0.823 188 G N 2.377 111.097 108.800 -0.133 0.000 2.299 188 G HA2 -0.362 3.605 3.960 0.012 0.000 0.237 188 G HA3 -0.362 3.605 3.960 0.012 0.000 0.237 188 G C 1.291 176.151 174.900 -0.067 0.000 1.027 188 G CA 0.497 45.530 45.100 -0.113 0.000 0.619 188 G HN 0.561 nan 8.290 nan 0.000 0.513 189 Q N 0.634 120.440 119.800 0.010 0.000 2.112 189 Q HA 0.045 4.393 4.340 0.012 0.000 0.206 189 Q C 0.936 176.944 176.000 0.014 0.000 0.987 189 Q CA 1.843 57.674 55.803 0.046 0.000 0.858 189 Q CB -0.101 28.746 28.738 0.181 0.000 0.905 189 Q HN 0.568 nan 8.270 nan 0.000 0.420 190 S N 0.582 116.299 115.700 0.027 0.000 2.566 190 S HA 0.297 4.775 4.470 0.012 0.000 0.298 190 S C -0.851 173.686 174.600 -0.105 0.000 1.083 190 S CA -0.916 57.291 58.200 0.011 0.000 0.978 190 S CB 1.559 64.831 63.200 0.120 0.000 1.073 190 S HN 0.328 nan 8.310 nan 0.000 0.491 191 N N 1.761 120.420 118.700 -0.068 0.000 2.439 191 N HA 0.154 4.902 4.740 0.012 0.000 0.249 191 N C 0.336 175.861 175.510 0.025 0.000 1.003 191 N CA -0.334 52.648 53.050 -0.112 0.000 0.942 191 N CB 0.114 38.573 38.487 -0.047 0.000 1.115 191 N HN 0.377 nan 8.380 nan 0.000 0.505 192 F N 2.184 122.161 119.950 0.046 0.000 2.063 192 F HA -0.212 4.323 4.527 0.013 0.000 0.298 192 F C 2.447 178.284 175.800 0.061 0.000 1.109 192 F CA 1.325 59.342 58.000 0.027 0.000 1.212 192 F CB -1.265 37.731 39.000 -0.007 0.000 0.973 192 F HN 0.427 nan 8.300 nan 0.000 0.480 193 T N 0.014 114.727 114.554 0.265 0.000 2.737 193 T HA -0.122 4.235 4.350 0.012 0.000 0.265 193 T C 2.122 176.933 174.700 0.184 0.000 1.038 193 T CA 1.193 63.425 62.100 0.220 0.000 1.144 193 T CB -0.193 68.766 68.868 0.152 0.000 0.866 193 T HN 0.181 nan 8.240 nan 0.000 0.434 194 R N 1.016 121.589 120.500 0.122 0.000 2.096 194 R HA 0.040 4.387 4.340 0.012 0.000 0.235 194 R C 2.796 179.163 176.300 0.112 0.000 1.127 194 R CA 1.250 57.402 56.100 0.087 0.000 0.968 194 R CB -0.497 29.831 30.300 0.047 0.000 0.861 194 R HN 0.361 nan 8.270 nan 0.000 0.440 195 A N 0.921 123.829 122.820 0.146 0.000 1.902 195 A HA -0.186 4.142 4.320 0.012 0.000 0.217 195 A C 1.907 179.638 177.584 0.244 0.000 1.181 195 A CA 1.039 53.174 52.037 0.164 0.000 0.623 195 A CB -0.554 18.543 19.000 0.162 0.000 0.818 195 A HN 0.306 nan 8.150 nan 0.000 0.443 196 F N 1.115 121.108 119.950 0.071 0.000 2.186 196 F HA -0.063 4.471 4.527 0.012 0.000 0.299 196 F C 2.103 177.970 175.800 0.112 0.000 1.090 196 F CA 1.646 59.684 58.000 0.065 0.000 1.307 196 F CB -0.478 38.530 39.000 0.012 0.000 1.019 196 F HN 0.394 nan 8.300 nan 0.000 0.489 197 E N -0.209 120.012 120.200 0.036 0.000 2.077 197 E HA -0.210 4.148 4.350 0.012 0.000 0.193 197 E C 2.335 178.905 176.600 -0.051 0.000 0.989 197 E CA 1.130 57.479 56.400 -0.086 0.000 0.800 197 E CB -0.183 29.504 29.700 -0.021 0.000 0.746 197 E HN 0.416 nan 8.360 nan 0.000 0.452 198 R N -0.062 120.457 120.500 0.032 0.000 2.081 198 R HA -0.164 4.183 4.340 0.012 0.000 0.235 198 R C 2.347 178.670 176.300 0.038 0.000 1.131 198 R CA 1.408 57.530 56.100 0.036 0.000 0.960 198 R CB -0.449 29.894 30.300 0.071 0.000 0.856 198 R HN 0.277 nan 8.270 nan 0.000 0.436 199 Y N 1.736 122.019 120.300 -0.029 0.000 2.145 199 Y HA -0.205 4.352 4.550 0.012 0.000 0.286 199 Y C 1.993 177.832 175.900 -0.102 0.000 1.145 199 Y CA 1.523 59.608 58.100 -0.024 0.000 1.148 199 Y CB -0.317 38.189 38.460 0.077 0.000 0.981 199 Y HN -0.061 nan 8.280 nan 0.000 0.507 200 L N -0.771 120.394 121.223 -0.096 0.000 2.079 200 L HA -0.254 4.093 4.340 0.012 0.000 0.210 200 L C 2.526 179.264 176.870 -0.220 0.000 1.081 200 L CA 1.583 56.282 54.840 -0.235 0.000 0.752 200 L CB -0.697 41.145 42.059 -0.362 0.000 0.896 200 L HN 0.178 nan 8.230 nan 0.000 0.433 201 S N -0.244 115.357 115.700 -0.165 0.000 2.368 201 S HA -0.113 4.364 4.470 0.012 0.000 0.224 201 S C 2.178 176.698 174.600 -0.134 0.000 1.029 201 S CA 1.119 59.242 58.200 -0.128 0.000 0.988 201 S CB -0.205 62.943 63.200 -0.087 0.000 0.838 201 S HN 0.497 nan 8.310 nan 0.000 0.462 202 A N 1.633 124.358 122.820 -0.159 0.000 1.898 202 A HA 0.009 4.337 4.320 0.012 0.000 0.216 202 A C 2.091 179.554 177.584 -0.201 0.000 1.181 202 A CA 1.167 53.109 52.037 -0.159 0.000 0.620 202 A CB -0.471 18.436 19.000 -0.155 0.000 0.819 202 A HN 0.349 nan 8.150 nan 0.000 0.442 203 M N -0.377 119.030 119.600 -0.322 0.000 2.296 203 M HA -0.075 4.412 4.480 0.012 0.000 0.265 203 M C 2.411 178.639 176.300 -0.119 0.000 1.064 203 M CA 1.361 56.492 55.300 -0.281 0.000 1.109 203 M CB -1.278 31.058 32.600 -0.440 0.000 1.396 203 M HN 0.506 nan 8.290 nan 0.000 0.430 204 A N -0.089 122.655 122.820 -0.126 0.000 1.969 204 A HA -0.123 4.204 4.320 0.012 0.000 0.218 204 A C 2.043 179.621 177.584 -0.011 0.000 1.169 204 A CA 1.234 53.229 52.037 -0.069 0.000 0.635 204 A CB -0.346 18.589 19.000 -0.108 0.000 0.810 204 A HN 0.372 nan 8.150 nan 0.000 0.445 205 E N 0.037 120.208 120.200 -0.048 0.000 2.107 205 E HA -0.089 4.268 4.350 0.012 0.000 0.191 205 E C 1.941 178.519 176.600 -0.037 0.000 0.982 205 E CA 0.854 57.230 56.400 -0.041 0.000 0.809 205 E CB -0.358 29.308 29.700 -0.057 0.000 0.756 205 E HN 0.735 nan 8.360 nan 0.000 0.459 206 I N 0.115 120.657 120.570 -0.046 0.000 2.252 206 I HA -0.280 3.897 4.170 0.012 0.000 0.245 206 I C 2.407 178.500 176.117 -0.040 0.000 1.102 206 I CA 0.955 62.219 61.300 -0.060 0.000 1.385 206 I CB -0.307 37.652 38.000 -0.068 0.000 1.064 206 I HN 0.050 nan 8.210 nan 0.000 0.414 207 Y N 2.069 122.308 120.300 -0.101 0.000 2.165 207 Y HA -0.276 4.281 4.550 0.012 0.000 0.286 207 Y C 2.453 178.302 175.900 -0.084 0.000 1.155 207 Y CA 1.696 59.746 58.100 -0.083 0.000 1.164 207 Y CB -0.141 38.275 38.460 -0.073 0.000 0.978 207 Y HN -0.003 nan 8.280 nan 0.000 0.513 208 K N -1.067 119.395 120.400 0.102 0.000 2.152 208 K HA -0.113 4.214 4.320 0.012 0.000 0.206 208 K C 1.924 178.477 176.600 -0.078 0.000 1.048 208 K CA 1.160 57.464 56.287 0.029 0.000 0.933 208 K CB -0.472 32.035 32.500 0.012 0.000 0.721 208 K HN 0.419 nan 8.250 nan 0.000 0.447 209 G N 0.682 109.412 108.800 -0.118 0.000 3.189 209 G HA2 0.054 4.021 3.960 0.012 0.000 0.225 209 G HA3 0.054 4.021 3.960 0.012 0.000 0.225 209 G C -0.078 174.664 174.900 -0.262 0.000 1.159 209 G CA -0.371 44.627 45.100 -0.171 0.000 0.763 209 G HN 0.033 nan 8.290 nan 0.000 0.549 210 L N 1.714 122.758 121.223 -0.299 0.000 2.319 210 L HA 0.461 4.808 4.340 0.012 0.000 0.280 210 L C -2.141 174.511 176.870 -0.362 0.000 1.099 210 L CA -1.901 52.712 54.840 -0.378 0.000 0.828 210 L CB 1.065 42.871 42.059 -0.423 0.000 1.150 210 L HN -0.169 nan 8.230 nan 0.000 0.442 211 P HA 0.027 nan 4.420 nan 0.000 0.268 211 P C -0.401 176.819 177.300 -0.134 0.000 1.208 211 P CA 0.016 62.930 63.100 -0.310 0.000 0.777 211 P CB 0.527 31.934 31.700 -0.487 0.000 0.875 212 D N 0.550 120.903 120.400 -0.077 0.000 2.363 212 D HA -0.081 4.566 4.640 0.012 0.000 0.226 212 D C 0.586 176.904 176.300 0.030 0.000 1.020 212 D CA 0.843 54.822 54.000 -0.035 0.000 0.892 212 D CB -0.150 40.634 40.800 -0.027 0.000 0.900 212 D HN 0.451 nan 8.370 nan 0.000 0.531 213 D N -1.627 118.836 120.400 0.106 0.000 2.462 213 D HA -0.020 4.628 4.640 0.012 0.000 0.221 213 D C 0.026 176.459 176.300 0.220 0.000 1.173 213 D CA -0.427 53.658 54.000 0.140 0.000 0.831 213 D CB -0.409 40.473 40.800 0.137 0.000 1.001 213 D HN -0.004 nan 8.370 nan 0.000 0.499 214 W N 1.094 122.318 121.300 -0.126 0.000 2.736 214 W HA 0.517 5.186 4.660 0.015 0.000 0.355 214 W C 0.253 176.642 176.519 -0.215 0.000 1.102 214 W CA -0.756 56.490 57.345 -0.165 0.000 1.164 214 W CB 1.504 30.853 29.460 -0.184 0.000 1.422 214 W HN -0.425 nan 8.180 nan 0.000 0.572 215 K N 1.410 121.741 120.400 -0.114 0.000 2.267 215 K HA 0.672 5.000 4.320 0.012 0.000 0.246 215 K C -1.670 174.676 176.600 -0.423 0.000 0.954 215 K CA -1.297 54.813 56.287 -0.295 0.000 0.824 215 K CB 2.326 34.543 32.500 -0.472 0.000 1.167 215 K HN 0.271 nan 8.250 nan 0.000 0.431 216 L N 2.842 123.871 121.223 -0.324 0.000 2.319 216 L HA 0.480 4.828 4.340 0.012 0.000 0.281 216 L C -1.726 175.092 176.870 -0.087 0.000 1.005 216 L CA -0.279 54.448 54.840 -0.189 0.000 0.828 216 L CB 0.545 42.602 42.059 -0.004 0.000 1.227 216 L HN 0.359 nan 8.230 nan 0.000 0.415 217 F N 2.788 122.790 119.950 0.086 0.000 2.427 217 F HA 0.613 5.147 4.527 0.013 0.000 0.346 217 F C 0.532 176.385 175.800 0.088 0.000 1.120 217 F CA -0.911 57.127 58.000 0.065 0.000 1.033 217 F CB 1.729 40.736 39.000 0.012 0.000 1.126 217 F HN 0.530 nan 8.300 nan 0.000 0.462 218 S N 1.442 117.329 115.700 0.311 0.000 2.475 218 S HA 0.527 5.004 4.470 0.012 0.000 0.298 218 S C -0.672 174.053 174.600 0.208 0.000 1.119 218 S CA -0.896 57.465 58.200 0.268 0.000 1.085 218 S CB 1.920 65.302 63.200 0.303 0.000 1.028 218 S HN 0.691 nan 8.310 nan 0.000 0.489 219 E N 3.035 123.357 120.200 0.204 0.000 2.129 219 E HA 0.191 4.548 4.350 0.012 0.000 0.268 219 E C -0.146 176.580 176.600 0.209 0.000 0.900 219 E CA -0.760 55.710 56.400 0.117 0.000 0.755 219 E CB 0.530 30.290 29.700 0.101 0.000 1.117 219 E HN 0.912 nan 8.360 nan 0.000 0.410 220 H N 3.263 122.432 119.070 0.166 0.000 2.547 220 H HA 0.476 5.039 4.556 0.012 0.000 0.362 220 H C -0.808 174.624 175.328 0.172 0.000 1.181 220 H CA -0.631 55.490 56.048 0.121 0.000 1.376 220 H CB 1.300 31.096 29.762 0.057 0.000 1.488 220 H HN 0.382 nan 8.280 nan 0.000 0.583 221 K N 2.619 123.121 120.400 0.170 0.000 2.571 221 K HA 0.096 4.424 4.320 0.012 0.000 0.252 221 K C 0.653 177.228 176.600 -0.042 0.000 0.956 221 K CA -0.592 55.664 56.287 -0.051 0.000 0.822 221 K CB 2.536 34.918 32.500 -0.197 0.000 1.286 221 K HN 0.714 nan 8.250 nan 0.000 0.439 222 M N 3.352 122.929 119.600 -0.038 0.000 2.117 222 M HA -0.107 4.380 4.480 0.012 0.000 0.262 222 M C -0.440 175.945 176.300 0.142 0.000 1.065 222 M CA 1.697 57.040 55.300 0.071 0.000 1.114 222 M CB 0.120 32.843 32.600 0.205 0.000 1.361 222 M HN 0.616 nan 8.290 nan 0.000 0.408 223 Y N -2.430 117.827 120.300 -0.072 0.000 2.713 223 Y HA 0.500 5.058 4.550 0.012 0.000 0.335 223 Y C -1.165 174.682 175.900 -0.089 0.000 1.222 223 Y CA -1.682 56.374 58.100 -0.073 0.000 1.061 223 Y CB 0.275 38.753 38.460 0.030 0.000 1.314 223 Y HN 0.324 nan 8.280 nan 0.000 0.453 224 E N 1.701 121.793 120.200 -0.180 0.000 7.504 224 E HA -0.109 4.248 4.350 0.012 0.000 0.337 224 E C -2.412 174.084 176.600 -0.172 0.000 0.701 224 E CA 0.460 56.682 56.400 -0.297 0.000 1.302 224 E CB 0.151 29.764 29.700 -0.145 0.000 0.927 224 E HN 0.655 nan 8.360 nan 0.000 0.263 225 P HA -0.005 nan 4.420 nan 0.000 0.233 225 P C 0.222 176.995 177.300 -0.879 0.000 1.167 225 P CA 1.090 63.917 63.100 -0.455 0.000 0.770 225 P CB 0.225 31.826 31.700 -0.165 0.000 0.837 226 A N -0.177 122.295 122.820 -0.581 0.000 2.320 226 A HA 0.408 4.736 4.320 0.012 0.000 0.287 226 A C -0.040 177.257 177.584 -0.477 0.000 1.181 226 A CA -0.376 51.395 52.037 -0.444 0.000 0.831 226 A CB -0.319 18.571 19.000 -0.185 0.000 1.102 226 A HN -0.041 nan 8.150 nan 0.000 0.513 227 F N 1.162 121.145 119.950 0.055 0.000 2.653 227 F HA 0.192 4.727 4.527 0.012 0.000 0.304 227 F C 0.961 176.785 175.800 0.040 0.000 1.092 227 F CA 0.105 58.131 58.000 0.043 0.000 1.279 227 F CB -0.131 38.867 39.000 -0.002 0.000 1.044 227 F HN 0.808 nan 8.300 nan 0.000 0.564 228 Y N -0.050 120.283 120.300 0.055 0.000 2.817 228 Y HA 0.355 4.913 4.550 0.013 0.000 0.257 228 Y C 0.607 176.537 175.900 0.050 0.000 1.055 228 Y CA 0.310 58.434 58.100 0.041 0.000 1.319 228 Y CB 0.179 38.658 38.460 0.030 0.000 1.481 228 Y HN -0.146 nan 8.280 nan 0.000 0.471 229 S N -0.164 115.394 115.700 -0.236 0.000 2.569 229 S HA 0.752 5.230 4.470 0.012 0.000 0.280 229 S C -1.034 173.481 174.600 -0.141 0.000 1.111 229 S CA -0.418 57.592 58.200 -0.318 0.000 0.887 229 S CB 2.183 65.236 63.200 -0.245 0.000 1.095 229 S HN 0.118 nan 8.310 nan 0.000 0.476 230 T N 2.147 116.585 114.554 -0.194 0.000 2.886 230 T HA 0.419 4.776 4.350 0.012 0.000 0.292 230 T C 1.184 175.756 174.700 -0.213 0.000 1.012 230 T CA -0.622 61.382 62.100 -0.161 0.000 0.982 230 T CB 1.634 70.421 68.868 -0.136 0.000 1.018 230 T HN 0.515 nan 8.240 nan 0.000 0.451 231 V N 2.784 122.584 119.914 -0.190 0.000 2.255 231 V HA -0.071 4.056 4.120 0.012 0.000 0.247 231 V C 1.252 177.113 176.094 -0.389 0.000 1.051 231 V CA 1.428 63.579 62.300 -0.249 0.000 1.018 231 V CB -0.197 31.518 31.823 -0.181 0.000 0.641 231 V HN 0.713 nan 8.190 nan 0.000 0.445 232 V N 3.127 122.834 119.914 -0.345 0.000 2.184 232 V HA 0.136 4.263 4.120 0.012 0.000 0.262 232 V C 1.259 177.271 176.094 -0.137 0.000 1.209 232 V CA -0.023 62.108 62.300 -0.282 0.000 1.070 232 V CB 0.574 32.266 31.823 -0.218 0.000 1.244 232 V HN 0.624 nan 8.190 nan 0.000 0.477 233 Q N 2.088 121.770 119.800 -0.197 0.000 2.269 233 Q HA 0.005 4.353 4.340 0.012 0.000 0.201 233 Q C 0.155 176.122 176.000 -0.055 0.000 0.946 233 Q CA 1.406 57.133 55.803 -0.128 0.000 0.877 233 Q CB 0.503 29.116 28.738 -0.209 0.000 0.963 233 Q HN 0.777 nan 8.270 nan 0.000 0.472 234 D N -1.991 118.330 120.400 -0.131 0.000 2.759 234 D HA 0.035 4.682 4.640 0.012 0.000 0.321 234 D C 0.816 176.832 176.300 -0.474 0.000 1.267 234 D CA -0.487 53.388 54.000 -0.209 0.000 0.933 234 D CB -0.910 39.809 40.800 -0.136 0.000 1.431 234 D HN 0.119 nan 8.370 nan 0.000 0.504 235 W N 0.574 121.411 121.300 -0.773 0.000 2.465 235 W HA 0.127 4.797 4.660 0.016 0.000 0.268 235 W C 1.008 177.399 176.519 -0.213 0.000 1.242 235 W CA 1.063 58.055 57.345 -0.587 0.000 1.248 235 W CB -1.250 27.988 29.460 -0.371 0.000 1.118 235 W HN 0.444 nan 8.180 nan 0.000 0.587 236 G N 1.579 109.795 108.800 -0.973 0.000 2.414 236 G HA2 -0.245 3.723 3.960 0.012 0.000 0.215 236 G HA3 -0.245 3.723 3.960 0.012 0.000 0.215 236 G C 1.506 176.164 174.900 -0.405 0.000 1.188 236 G CA 2.033 46.591 45.100 -0.905 0.000 0.783 236 G HN 0.278 nan 8.290 nan 0.000 0.537 237 T N 0.392 114.727 114.554 -0.364 0.000 2.788 237 T HA -0.134 4.223 4.350 0.012 0.000 0.268 237 T C 2.154 176.797 174.700 -0.094 0.000 1.044 237 T CA 1.312 63.226 62.100 -0.310 0.000 1.139 237 T CB -0.331 68.241 68.868 -0.493 0.000 0.867 237 T HN 0.435 nan 8.240 nan 0.000 0.454 238 N N -0.505 118.163 118.700 -0.053 0.000 2.120 238 N HA -0.161 4.586 4.740 0.012 0.000 0.188 238 N C 1.824 177.417 175.510 0.139 0.000 1.024 238 N CA 0.984 54.101 53.050 0.111 0.000 0.852 238 N CB -0.146 38.472 38.487 0.218 0.000 1.003 238 N HN 0.398 nan 8.380 nan 0.000 0.424 239 Y N 1.593 121.895 120.300 0.003 0.000 2.181 239 Y HA -0.124 4.433 4.550 0.012 0.000 0.288 239 Y C 1.938 177.852 175.900 0.024 0.000 1.146 239 Y CA 1.324 59.436 58.100 0.020 0.000 1.164 239 Y CB -0.370 38.038 38.460 -0.085 0.000 0.982 239 Y HN 0.064 nan 8.280 nan 0.000 0.515 240 L N -0.444 120.765 121.223 -0.024 0.000 2.079 240 L HA -0.259 4.089 4.340 0.012 0.000 0.210 240 L C 2.394 179.262 176.870 -0.003 0.000 1.081 240 L CA 1.521 56.350 54.840 -0.019 0.000 0.752 240 L CB -0.588 41.562 42.059 0.152 0.000 0.896 240 L HN 0.293 nan 8.230 nan 0.000 0.433 241 I N -0.223 120.418 120.570 0.118 0.000 2.113 241 I HA -0.279 3.899 4.170 0.012 0.000 0.238 241 I C 2.841 178.967 176.117 0.016 0.000 1.070 241 I CA 1.261 62.648 61.300 0.146 0.000 1.332 241 I CB -0.518 37.666 38.000 0.306 0.000 1.044 241 I HN 0.183 nan 8.210 nan 0.000 0.402 242 A N 0.048 122.864 122.820 -0.006 0.000 1.908 242 A HA -0.307 4.021 4.320 0.012 0.000 0.218 242 A C 2.237 179.740 177.584 -0.135 0.000 1.181 242 A CA 2.078 54.101 52.037 -0.024 0.000 0.627 242 A CB -0.693 18.323 19.000 0.027 0.000 0.818 242 A HN 0.422 nan 8.150 nan 0.000 0.445 243 Q N -0.495 119.115 119.800 -0.318 0.000 2.084 243 Q HA -0.102 4.246 4.340 0.012 0.000 0.202 243 Q C 2.058 177.942 176.000 -0.193 0.000 0.978 243 Q CA 2.457 58.070 55.803 -0.317 0.000 0.844 243 Q CB -0.827 27.578 28.738 -0.556 0.000 0.898 243 Q HN 0.597 nan 8.270 nan 0.000 0.426 244 T N 0.549 114.997 114.554 -0.178 0.000 2.777 244 T HA -0.043 4.315 4.350 0.012 0.000 0.266 244 T C 1.688 176.255 174.700 -0.221 0.000 1.040 244 T CA 1.219 63.222 62.100 -0.162 0.000 1.141 244 T CB -0.181 68.602 68.868 -0.143 0.000 0.868 244 T HN 0.210 nan 8.240 nan 0.000 0.444 245 L N 0.111 121.187 121.223 -0.246 0.000 2.056 245 L HA 0.220 4.567 4.340 0.012 0.000 0.207 245 L C 1.493 177.891 176.870 -0.786 0.000 1.078 245 L CA 0.806 55.371 54.840 -0.457 0.000 0.749 245 L CB -0.605 41.282 42.059 -0.287 0.000 0.901 245 L HN 0.505 nan 8.230 nan 0.000 0.433 246 G N -2.178 106.378 108.800 -0.407 0.000 2.369 246 G HA2 -0.024 3.943 3.960 0.012 0.000 0.307 246 G HA3 -0.024 3.943 3.960 0.012 0.000 0.307 246 G C -2.531 172.403 174.900 0.056 0.000 1.327 246 G CA -0.235 44.716 45.100 -0.248 0.000 0.963 246 G HN -0.219 nan 8.290 nan 0.000 0.590 247 P HA -0.066 nan 4.420 nan 0.000 0.219 247 P C 1.126 178.544 177.300 0.197 0.000 1.146 247 P CA 1.186 64.378 63.100 0.154 0.000 0.808 247 P CB 0.126 31.902 31.700 0.127 0.000 0.779 248 K N -0.525 120.046 120.400 0.286 0.000 2.459 248 K HA 0.215 4.542 4.320 0.012 0.000 0.193 248 K C 0.966 177.682 176.600 0.194 0.000 1.030 248 K CA -0.024 56.364 56.287 0.169 0.000 1.026 248 K CB 0.150 32.636 32.500 -0.024 0.000 0.809 248 K HN 0.076 nan 8.250 nan 0.000 0.504 249 A N 1.781 124.793 122.820 0.321 0.000 2.274 249 A HA 0.330 4.657 4.320 0.012 0.000 0.309 249 A C -0.507 177.212 177.584 0.225 0.000 1.226 249 A CA -0.408 51.785 52.037 0.261 0.000 0.853 249 A CB 0.568 19.723 19.000 0.259 0.000 1.146 249 A HN 0.108 nan 8.150 nan 0.000 0.518 250 Q N 0.418 120.398 119.800 0.299 0.000 2.605 250 Q HA 0.468 4.815 4.340 0.012 0.000 0.296 250 Q C -1.357 174.824 176.000 0.301 0.000 1.056 250 Q CA -0.836 55.153 55.803 0.309 0.000 0.778 250 Q CB 2.176 31.130 28.738 0.361 0.000 1.497 250 Q HN 0.764 nan 8.270 nan 0.000 0.443 251 C N 1.399 120.812 119.300 0.188 0.000 2.350 251 C HA 0.602 5.070 4.460 0.012 0.000 0.348 251 C C -0.180 174.765 174.990 -0.075 0.000 1.260 251 C CA -0.624 58.475 59.018 0.135 0.000 1.966 251 C CB -0.365 27.499 27.740 0.208 0.000 2.380 251 C HN 0.624 nan 8.230 nan 0.000 0.535 252 L N 3.526 124.681 121.223 -0.115 0.000 2.296 252 L HA 0.675 5.023 4.340 0.012 0.000 0.286 252 L C -0.775 175.885 176.870 -0.350 0.000 1.023 252 L CA -0.125 54.493 54.840 -0.370 0.000 0.812 252 L CB 1.077 42.891 42.059 -0.408 0.000 1.223 252 L HN 0.539 nan 8.230 nan 0.000 0.421 253 V N 4.306 123.959 119.914 -0.435 0.000 2.328 253 V HA 0.288 4.415 4.120 0.012 0.000 0.278 253 V C -0.366 175.566 176.094 -0.270 0.000 1.021 253 V CA -0.578 61.548 62.300 -0.290 0.000 0.838 253 V CB 1.213 32.912 31.823 -0.207 0.000 0.999 253 V HN 0.655 nan 8.190 nan 0.000 0.447 254 D N 4.329 124.518 120.400 -0.352 0.000 2.317 254 D HA 0.294 4.941 4.640 0.012 0.000 0.234 254 D C 1.133 177.354 176.300 -0.132 0.000 1.112 254 D CA -0.360 53.416 54.000 -0.374 0.000 0.840 254 D CB 1.776 41.989 40.800 -0.980 0.000 1.078 254 D HN 0.377 nan 8.370 nan 0.000 0.486 255 L N 2.958 124.190 121.223 0.016 0.000 2.089 255 L HA -0.149 4.199 4.340 0.012 0.000 0.213 255 L C 2.078 179.086 176.870 0.231 0.000 1.079 255 L CA 1.619 56.549 54.840 0.151 0.000 0.758 255 L CB -0.335 41.804 42.059 0.134 0.000 0.891 255 L HN 0.485 nan 8.230 nan 0.000 0.433 256 G N -2.493 106.386 108.800 0.131 0.000 3.181 256 G HA2 -0.039 3.929 3.960 0.012 0.000 0.219 256 G HA3 -0.039 3.929 3.960 0.012 0.000 0.219 256 G C 0.768 175.829 174.900 0.268 0.000 1.182 256 G CA -0.261 44.958 45.100 0.199 0.000 0.791 256 G HN 0.534 nan 8.290 nan 0.000 0.537 257 H N -0.436 118.600 119.070 -0.057 0.000 2.507 257 H HA 0.199 4.763 4.556 0.014 0.000 0.294 257 H C -0.144 174.967 175.328 -0.361 0.000 1.064 257 H CA -0.460 55.431 56.048 -0.261 0.000 1.138 257 H CB 0.467 30.002 29.762 -0.378 0.000 1.515 257 H HN 0.399 nan 8.280 nan 0.000 0.547 258 H N -0.312 118.891 119.070 0.222 0.000 2.670 258 H HA 0.485 5.049 4.556 0.013 0.000 0.361 258 H C -0.071 175.367 175.328 0.183 0.000 1.169 258 H CA -0.589 55.581 56.048 0.203 0.000 1.198 258 H CB 1.113 30.977 29.762 0.171 0.000 1.700 258 H HN 0.256 nan 8.280 nan 0.000 0.542 259 A N 2.089 125.075 122.820 0.277 0.000 2.448 259 A HA 0.231 4.558 4.320 0.012 0.000 0.239 259 A C -2.139 175.552 177.584 0.179 0.000 1.080 259 A CA -1.005 51.155 52.037 0.205 0.000 0.779 259 A CB -0.600 18.487 19.000 0.145 0.000 1.026 259 A HN 0.539 nan 8.150 nan 0.000 0.499 260 P HA 0.064 nan 4.420 nan 0.000 0.264 260 P C 0.021 177.374 177.300 0.087 0.000 1.183 260 P CA 0.624 63.793 63.100 0.115 0.000 0.763 260 P CB 0.219 31.977 31.700 0.098 0.000 0.807 261 N N -1.223 117.520 118.700 0.071 0.000 2.936 261 N HA -0.138 4.610 4.740 0.012 0.000 0.236 261 N C -0.378 175.156 175.510 0.040 0.000 0.930 261 N CA 1.189 54.267 53.050 0.047 0.000 0.966 261 N CB -2.349 36.163 38.487 0.041 0.000 1.090 261 N HN 0.386 nan 8.380 nan 0.000 0.592 262 T N 1.682 116.271 114.554 0.059 0.000 2.946 262 T HA -0.047 4.310 4.350 0.012 0.000 0.312 262 T C 0.803 175.486 174.700 -0.028 0.000 1.066 262 T CA -0.008 62.114 62.100 0.038 0.000 1.138 262 T CB 0.519 69.439 68.868 0.086 0.000 1.014 262 T HN 0.156 nan 8.240 nan 0.000 0.544 263 N N 3.024 121.691 118.700 -0.054 0.000 2.555 263 N HA 0.121 4.868 4.740 0.012 0.000 0.244 263 N C 1.016 176.421 175.510 -0.176 0.000 1.114 263 N CA -0.175 52.818 53.050 -0.095 0.000 0.963 263 N CB 0.001 38.440 38.487 -0.081 0.000 1.276 263 N HN 0.557 nan 8.380 nan 0.000 0.510 264 I N 1.846 122.289 120.570 -0.212 0.000 2.315 264 I HA -0.230 3.948 4.170 0.012 0.000 0.248 264 I C 2.213 178.179 176.117 -0.251 0.000 1.117 264 I CA 0.746 61.851 61.300 -0.325 0.000 1.404 264 I CB -0.015 37.786 38.000 -0.332 0.000 1.071 264 I HN 0.531 nan 8.210 nan 0.000 0.419 265 E N 1.504 121.593 120.200 -0.185 0.000 2.204 265 E HA -0.303 4.055 4.350 0.012 0.000 0.195 265 E C 2.089 178.577 176.600 -0.185 0.000 0.990 265 E CA 1.412 57.715 56.400 -0.163 0.000 0.821 265 E CB -0.647 28.955 29.700 -0.164 0.000 0.750 265 E HN 0.578 nan 8.360 nan 0.000 0.477 266 M N 0.760 120.234 119.600 -0.211 0.000 2.200 266 M HA -0.036 4.451 4.480 0.012 0.000 0.265 266 M C 2.255 178.329 176.300 -0.376 0.000 1.066 266 M CA 1.159 56.320 55.300 -0.231 0.000 1.127 266 M CB -0.030 32.458 32.600 -0.187 0.000 1.379 266 M HN 0.008 nan 8.290 nan 0.000 0.420 267 I N -0.293 119.971 120.570 -0.510 0.000 2.208 267 I HA -0.276 3.902 4.170 0.012 0.000 0.245 267 I C 2.210 177.986 176.117 -0.568 0.000 1.097 267 I CA 1.026 61.802 61.300 -0.874 0.000 1.363 267 I CB -0.443 37.053 38.000 -0.840 0.000 1.051 267 I HN 0.156 nan 8.210 nan 0.000 0.413 268 V N 1.060 120.790 119.914 -0.306 0.000 2.287 268 V HA -0.329 3.798 4.120 0.012 0.000 0.248 268 V C 2.734 178.738 176.094 -0.149 0.000 1.053 268 V CA 2.114 64.330 62.300 -0.141 0.000 1.027 268 V CB -1.033 30.811 31.823 0.035 0.000 0.646 268 V HN 0.514 nan 8.190 nan 0.000 0.447 269 A N -0.237 122.481 122.820 -0.171 0.000 1.902 269 A HA -0.208 4.119 4.320 0.012 0.000 0.217 269 A C 2.360 179.865 177.584 -0.132 0.000 1.181 269 A CA 1.572 53.520 52.037 -0.147 0.000 0.623 269 A CB -0.458 18.463 19.000 -0.133 0.000 0.818 269 A HN 0.418 nan 8.150 nan 0.000 0.443 270 R N -0.441 119.939 120.500 -0.199 0.000 2.073 270 R HA -0.037 4.311 4.340 0.012 0.000 0.234 270 R C 2.112 178.435 176.300 0.038 0.000 1.134 270 R CA 1.308 57.344 56.100 -0.108 0.000 0.952 270 R CB -1.006 29.064 30.300 -0.383 0.000 0.850 270 R HN 0.586 nan 8.270 nan 0.000 0.433 271 L N 0.370 121.551 121.223 -0.070 0.000 2.083 271 L HA -0.133 4.215 4.340 0.012 0.000 0.209 271 L C 2.458 179.386 176.870 0.096 0.000 1.083 271 L CA 1.030 55.927 54.840 0.096 0.000 0.752 271 L CB -0.373 41.713 42.059 0.045 0.000 0.899 271 L HN 0.110 nan 8.230 nan 0.000 0.433 272 I N -0.614 119.932 120.570 -0.041 0.000 2.202 272 I HA -0.323 3.854 4.170 0.012 0.000 0.242 272 I C 2.698 178.744 176.117 -0.118 0.000 1.091 272 I CA 1.279 62.470 61.300 -0.182 0.000 1.368 272 I CB -0.302 37.443 38.000 -0.425 0.000 1.058 272 I HN 0.371 nan 8.210 nan 0.000 0.410 273 Q N 0.812 120.577 119.800 -0.058 0.000 2.135 273 Q HA -0.200 4.147 4.340 0.012 0.000 0.204 273 Q C 1.432 177.303 176.000 -0.213 0.000 0.981 273 Q CA 1.810 57.542 55.803 -0.119 0.000 0.856 273 Q CB 0.024 28.726 28.738 -0.061 0.000 0.902 273 Q HN 0.475 nan 8.270 nan 0.000 0.425 274 F N -0.791 119.167 119.950 0.013 0.000 2.639 274 F HA 0.310 4.846 4.527 0.014 0.000 0.300 274 F C 1.180 177.074 175.800 0.156 0.000 1.109 274 F CA 0.274 58.331 58.000 0.095 0.000 1.335 274 F CB 0.820 39.880 39.000 0.101 0.000 1.014 274 F HN 0.179 nan 8.300 nan 0.000 0.537 275 G N 0.863 109.776 108.800 0.187 0.000 2.283 275 G HA2 -0.322 3.645 3.960 0.012 0.000 0.280 275 G HA3 -0.322 3.645 3.960 0.012 0.000 0.280 275 G C 0.960 176.001 174.900 0.234 0.000 1.029 275 G CA 0.225 45.433 45.100 0.180 0.000 0.840 275 G HN 0.245 nan 8.290 nan 0.000 0.505 276 K N -0.929 119.633 120.400 0.270 0.000 2.564 276 K HA 0.281 4.608 4.320 0.012 0.000 0.205 276 K C 0.438 177.152 176.600 0.191 0.000 1.053 276 K CA -0.548 55.896 56.287 0.261 0.000 1.072 276 K CB 0.664 33.374 32.500 0.349 0.000 0.822 276 K HN 0.384 nan 8.250 nan 0.000 0.497 277 L N 1.129 122.443 121.223 0.152 0.000 2.302 277 L HA 0.308 4.655 4.340 0.012 0.000 0.285 277 L C 1.133 177.995 176.870 -0.013 0.000 1.090 277 L CA 0.201 55.061 54.840 0.033 0.000 0.866 277 L CB 0.759 42.864 42.059 0.078 0.000 1.244 277 L HN 0.216 nan 8.230 nan 0.000 0.435 278 G N 2.960 111.666 108.800 -0.156 0.000 2.396 278 G HA2 0.408 4.376 3.960 0.012 0.000 0.214 278 G HA3 0.408 4.376 3.960 0.012 0.000 0.214 278 G C 0.542 174.996 174.900 -0.743 0.000 1.166 278 G CA 0.681 45.586 45.100 -0.324 0.000 0.793 278 G HN 0.952 nan 8.290 nan 0.000 0.533 279 G N -1.889 106.409 108.800 -0.837 0.000 2.340 279 G HA2 0.482 4.449 3.960 0.012 0.000 0.299 279 G HA3 0.482 4.449 3.960 0.012 0.000 0.299 279 G C -1.904 172.490 174.900 -0.843 0.000 1.291 279 G CA -1.008 43.639 45.100 -0.755 0.000 0.841 279 G HN 0.064 nan 8.290 nan 0.000 0.500 280 F N -0.591 119.111 119.950 -0.414 0.000 2.603 280 F HA 0.609 5.143 4.527 0.012 0.000 0.317 280 F C 0.038 175.656 175.800 -0.303 0.000 1.066 280 F CA -0.638 57.067 58.000 -0.493 0.000 0.941 280 F CB 2.557 40.998 39.000 -0.932 0.000 1.291 280 F HN 0.373 nan 8.300 nan 0.000 0.472 281 H N 1.742 120.654 119.070 -0.264 0.000 2.792 281 H HA 0.350 4.913 4.556 0.012 0.000 0.298 281 H C -1.225 174.000 175.328 -0.172 0.000 1.042 281 H CA -0.730 55.230 56.048 -0.147 0.000 1.300 281 H CB 0.991 30.668 29.762 -0.142 0.000 1.431 281 H HN 0.338 nan 8.280 nan 0.000 0.496 282 F N 3.694 123.759 119.950 0.190 0.000 2.384 282 F HA 0.239 4.772 4.527 0.010 0.000 0.338 282 F C 0.885 176.734 175.800 0.081 0.000 1.103 282 F CA -0.108 57.971 58.000 0.130 0.000 1.157 282 F CB 0.788 39.868 39.000 0.133 0.000 1.167 282 F HN 0.640 nan 8.300 nan 0.000 0.529 283 N N -0.035 118.839 118.700 0.290 0.000 3.717 283 N HA 0.176 4.923 4.740 0.012 0.000 0.239 283 N C -2.271 173.344 175.510 0.175 0.000 1.388 283 N CA -0.885 52.276 53.050 0.186 0.000 0.828 283 N CB 1.785 40.350 38.487 0.129 0.000 1.468 283 N HN 0.377 nan 8.380 nan 0.000 0.445 284 D N -0.523 119.962 120.400 0.143 0.000 2.493 284 D HA 0.733 5.381 4.640 0.012 0.000 0.239 284 D C -1.140 175.230 176.300 0.116 0.000 1.049 284 D CA 0.096 54.172 54.000 0.127 0.000 1.008 284 D CB 2.308 43.176 40.800 0.113 0.000 1.398 284 D HN 0.731 nan 8.370 nan 0.000 0.513 285 S N -0.247 115.510 115.700 0.096 0.000 2.595 285 S HA 0.392 4.869 4.470 0.012 0.000 0.270 285 S C -0.093 174.518 174.600 0.017 0.000 1.145 285 S CA -0.780 57.473 58.200 0.088 0.000 0.825 285 S CB 2.379 65.651 63.200 0.121 0.000 1.107 285 S HN 0.475 nan 8.310 nan 0.000 0.461 286 K N -0.897 119.468 120.400 -0.058 0.000 2.504 286 K HA 0.342 4.669 4.320 0.012 0.000 0.203 286 K C 0.137 176.469 176.600 -0.446 0.000 1.350 286 K CA 0.000 56.096 56.287 -0.319 0.000 0.953 286 K CB 0.175 32.333 32.500 -0.569 0.000 1.243 286 K HN 0.667 nan 8.250 nan 0.000 0.534 287 Y N -0.679 119.688 120.300 0.112 0.000 2.569 287 Y HA 0.407 4.965 4.550 0.013 0.000 0.278 287 Y C 1.461 177.461 175.900 0.166 0.000 1.130 287 Y CA 0.286 58.460 58.100 0.123 0.000 1.280 287 Y CB 0.239 38.767 38.460 0.112 0.000 1.379 287 Y HN 0.094 nan 8.280 nan 0.000 0.508 288 G N -0.982 108.025 108.800 0.345 0.000 3.291 288 G HA2 0.183 4.150 3.960 0.012 0.000 0.173 288 G HA3 0.183 4.150 3.960 0.012 0.000 0.173 288 G C -1.269 173.735 174.900 0.173 0.000 1.099 288 G CA -0.278 44.998 45.100 0.293 0.000 0.794 288 G HN -0.034 nan 8.290 nan 0.000 0.651 289 D N 0.651 121.091 120.400 0.068 0.000 2.713 289 D HA 0.228 4.875 4.640 0.012 0.000 0.229 289 D C 0.495 176.859 176.300 0.106 0.000 1.136 289 D CA -0.352 53.690 54.000 0.070 0.000 1.010 289 D CB 0.014 40.778 40.800 -0.060 0.000 1.084 289 D HN 0.142 nan 8.370 nan 0.000 0.495 290 D N 1.001 121.490 120.400 0.149 0.000 2.264 290 D HA -0.127 4.520 4.640 0.012 0.000 0.208 290 D C 0.285 176.679 176.300 0.157 0.000 0.966 290 D CA 0.445 54.541 54.000 0.161 0.000 0.864 290 D CB 0.007 40.920 40.800 0.189 0.000 0.933 290 D HN 0.421 nan 8.370 nan 0.000 0.499 291 D N -0.017 120.478 120.400 0.159 0.000 2.708 291 D HA -0.175 4.473 4.640 0.012 0.000 0.236 291 D C -0.000 176.372 176.300 0.121 0.000 1.146 291 D CA 0.379 54.480 54.000 0.168 0.000 0.662 291 D CB -1.221 39.759 40.800 0.300 0.000 1.059 291 D HN 0.324 nan 8.370 nan 0.000 0.428 292 L N 0.037 121.334 121.223 0.124 0.000 2.454 292 L HA 0.227 4.575 4.340 0.012 0.000 0.256 292 L C 0.941 177.887 176.870 0.126 0.000 1.136 292 L CA -0.712 54.202 54.840 0.122 0.000 0.804 292 L CB 0.417 42.551 42.059 0.126 0.000 1.181 292 L HN -0.189 nan 8.230 nan 0.000 0.469 293 D N 1.321 121.810 120.400 0.148 0.000 2.531 293 D HA 0.186 4.833 4.640 0.012 0.000 0.239 293 D C 0.184 176.555 176.300 0.117 0.000 1.144 293 D CA 0.265 54.353 54.000 0.147 0.000 0.869 293 D CB 0.595 41.470 40.800 0.125 0.000 1.160 293 D HN 0.585 nan 8.370 nan 0.000 0.484 294 A N 2.246 125.136 122.820 0.117 0.000 2.567 294 A HA 0.422 4.749 4.320 0.012 0.000 0.240 294 A C 1.696 179.331 177.584 0.085 0.000 1.053 294 A CA 0.447 52.554 52.037 0.116 0.000 0.755 294 A CB -0.318 18.745 19.000 0.105 0.000 0.978 294 A HN 1.003 nan 8.150 nan 0.000 0.507 295 G N 0.980 109.841 108.800 0.102 0.000 2.189 295 G HA2 -0.091 3.876 3.960 0.012 0.000 0.267 295 G HA3 -0.091 3.876 3.960 0.012 0.000 0.267 295 G C 1.135 176.086 174.900 0.084 0.000 0.975 295 G CA 1.191 46.349 45.100 0.096 0.000 0.644 295 G HN 2.074 nan 8.290 nan 0.000 0.537 296 A N -0.593 122.274 122.820 0.079 0.000 2.119 296 A HA 0.454 4.781 4.320 0.012 0.000 0.217 296 A C 2.165 179.789 177.584 0.067 0.000 1.153 296 A CA 1.825 53.903 52.037 0.069 0.000 0.692 296 A CB -0.141 18.902 19.000 0.073 0.000 0.799 296 A HN 0.518 nan 8.150 nan 0.000 0.458 297 I N -1.593 119.019 120.570 0.071 0.000 3.443 297 I HA 0.155 4.332 4.170 0.012 0.000 0.277 297 I C 0.304 176.456 176.117 0.060 0.000 1.169 297 I CA 0.735 62.068 61.300 0.055 0.000 1.419 297 I CB -0.676 37.349 38.000 0.041 0.000 1.331 297 I HN 0.213 nan 8.210 nan 0.000 0.458 298 E N 2.404 122.651 120.200 0.078 0.000 3.108 298 E HA 0.193 4.551 4.350 0.012 0.000 0.228 298 E C -1.802 174.875 176.600 0.129 0.000 1.176 298 E CA -1.396 55.059 56.400 0.093 0.000 0.881 298 E CB 1.802 31.544 29.700 0.071 0.000 1.354 298 E HN 0.119 nan 8.360 nan 0.000 0.400 299 P HA -0.206 nan 4.420 nan 0.000 0.218 299 P C 1.191 178.659 177.300 0.281 0.000 1.149 299 P CA 0.931 64.169 63.100 0.230 0.000 0.817 299 P CB 0.253 32.108 31.700 0.258 0.000 0.785 300 Y N 1.946 122.235 120.300 -0.019 0.000 2.200 300 Y HA -0.108 4.449 4.550 0.011 0.000 0.290 300 Y C 2.873 178.740 175.900 -0.056 0.000 1.137 300 Y CA 1.162 59.067 58.100 -0.325 0.000 1.163 300 Y CB -0.882 37.317 38.460 -0.435 0.000 0.988 300 Y HN -0.209 nan 8.280 nan 0.000 0.518 301 R N -0.315 120.183 120.500 -0.003 0.000 2.091 301 R HA -0.191 4.157 4.340 0.012 0.000 0.238 301 R C 2.167 178.458 176.300 -0.015 0.000 1.136 301 R CA 1.717 57.779 56.100 -0.062 0.000 0.959 301 R CB -0.655 29.647 30.300 0.003 0.000 0.856 301 R HN 0.411 nan 8.270 nan 0.000 0.437 302 L N 0.459 121.739 121.223 0.095 0.000 2.046 302 L HA -0.112 4.235 4.340 0.012 0.000 0.208 302 L C 2.002 179.002 176.870 0.218 0.000 1.077 302 L CA 1.651 56.593 54.840 0.169 0.000 0.747 302 L CB -0.732 41.447 42.059 0.201 0.000 0.896 302 L HN 0.269 nan 8.230 nan 0.000 0.432 303 F N -0.379 119.600 119.950 0.048 0.000 2.134 303 F HA -0.196 4.337 4.527 0.009 0.000 0.299 303 F C 1.994 177.762 175.800 -0.054 0.000 1.097 303 F CA 1.710 59.739 58.000 0.049 0.000 1.264 303 F CB -0.376 38.653 39.000 0.049 0.000 1.001 303 F HN 0.040 nan 8.300 nan 0.000 0.479 304 L N -0.503 120.500 121.223 -0.367 0.000 2.131 304 L HA -0.191 4.156 4.340 0.012 0.000 0.210 304 L C 2.355 179.026 176.870 -0.331 0.000 1.092 304 L CA 0.746 55.296 54.840 -0.484 0.000 0.759 304 L CB -0.797 41.007 42.059 -0.424 0.000 0.903 304 L HN 0.083 nan 8.230 nan 0.000 0.435 305 V N -0.739 119.044 119.914 -0.218 0.000 2.307 305 V HA -0.254 3.873 4.120 0.012 0.000 0.245 305 V C 2.193 178.114 176.094 -0.289 0.000 1.045 305 V CA 1.765 63.935 62.300 -0.216 0.000 1.024 305 V CB -0.507 31.196 31.823 -0.199 0.000 0.651 305 V HN 0.219 nan 8.190 nan 0.000 0.449 306 F N 0.888 120.710 119.950 -0.214 0.000 2.293 306 F HA -0.120 4.410 4.527 0.004 0.000 0.300 306 F C 2.266 177.927 175.800 -0.232 0.000 1.086 306 F CA 1.675 59.566 58.000 -0.182 0.000 1.375 306 F CB -0.602 38.289 39.000 -0.181 0.000 1.045 306 F HN 0.244 nan 8.300 nan 0.000 0.516 307 N N 0.294 118.815 118.700 -0.298 0.000 2.166 307 N HA -0.181 4.567 4.740 0.012 0.000 0.186 307 N C 1.710 177.124 175.510 -0.160 0.000 1.019 307 N CA 1.399 54.239 53.050 -0.349 0.000 0.856 307 N CB -0.087 38.048 38.487 -0.587 0.000 0.993 307 N HN 0.069 nan 8.380 nan 0.000 0.426 308 E N 0.178 120.294 120.200 -0.140 0.000 2.152 308 E HA -0.050 4.307 4.350 0.012 0.000 0.192 308 E C 2.066 178.668 176.600 0.002 0.000 0.983 308 E CA 0.444 56.797 56.400 -0.079 0.000 0.818 308 E CB -0.211 29.438 29.700 -0.085 0.000 0.758 308 E HN 0.485 nan 8.360 nan 0.000 0.467 309 L N 0.222 121.485 121.223 0.068 0.000 2.056 309 L HA -0.129 4.219 4.340 0.012 0.000 0.207 309 L C 2.465 179.489 176.870 0.256 0.000 1.078 309 L CA 0.762 55.757 54.840 0.259 0.000 0.749 309 L CB -0.476 41.743 42.059 0.266 0.000 0.901 309 L HN -0.023 nan 8.230 nan 0.000 0.433 310 V N -0.136 119.883 119.914 0.175 0.000 2.548 310 V HA -0.264 3.864 4.120 0.012 0.000 0.249 310 V C 2.106 178.244 176.094 0.073 0.000 1.055 310 V CA 1.930 64.313 62.300 0.139 0.000 1.065 310 V CB -0.427 31.438 31.823 0.070 0.000 0.681 310 V HN 0.458 nan 8.190 nan 0.000 0.462 311 D N 0.488 120.904 120.400 0.026 0.000 2.144 311 D HA -0.124 4.523 4.640 0.012 0.000 0.200 311 D C 2.132 178.428 176.300 -0.007 0.000 0.978 311 D CA 1.330 55.328 54.000 -0.004 0.000 0.833 311 D CB -0.077 40.701 40.800 -0.035 0.000 0.961 311 D HN 0.355 nan 8.370 nan 0.000 0.470 312 A N 0.487 123.300 122.820 -0.011 0.000 1.908 312 A HA -0.247 4.080 4.320 0.012 0.000 0.218 312 A C 2.169 179.760 177.584 0.012 0.000 1.181 312 A CA 1.945 53.939 52.037 -0.071 0.000 0.627 312 A CB -0.834 18.032 19.000 -0.224 0.000 0.818 312 A HN 0.465 nan 8.150 nan 0.000 0.445 313 E N -0.169 120.087 120.200 0.093 0.000 2.072 313 E HA -0.092 4.265 4.350 0.012 0.000 0.191 313 E C 2.085 178.716 176.600 0.053 0.000 0.985 313 E CA 1.016 57.474 56.400 0.098 0.000 0.801 313 E CB -0.291 29.485 29.700 0.126 0.000 0.750 313 E HN 0.511 nan 8.360 nan 0.000 0.452 314 A N 0.991 123.834 122.820 0.037 0.000 2.019 314 A HA -0.124 4.203 4.320 0.012 0.000 0.219 314 A C 2.119 179.707 177.584 0.006 0.000 1.164 314 A CA 1.271 53.319 52.037 0.019 0.000 0.644 314 A CB -0.375 18.632 19.000 0.011 0.000 0.805 314 A HN 0.164 nan 8.150 nan 0.000 0.449 315 R N -1.604 118.893 120.500 -0.004 0.000 2.299 315 R HA 0.184 4.532 4.340 0.012 0.000 0.197 315 R C 1.145 177.438 176.300 -0.012 0.000 0.971 315 R CA 0.602 56.691 56.100 -0.018 0.000 1.030 315 R CB -0.052 30.224 30.300 -0.040 0.000 0.932 315 R HN 0.691 nan 8.270 nan 0.000 0.477 316 G N 0.577 109.380 108.800 0.004 0.000 2.137 316 G HA2 -0.228 3.740 3.960 0.012 0.000 0.237 316 G HA3 -0.228 3.740 3.960 0.012 0.000 0.237 316 G C 0.023 174.931 174.900 0.015 0.000 1.002 316 G CA -0.088 45.021 45.100 0.015 0.000 0.702 316 G HN 0.125 nan 8.290 nan 0.000 0.515 317 V N 0.171 120.087 119.914 0.004 0.000 2.585 317 V HA 0.393 4.520 4.120 0.012 0.000 0.296 317 V C 0.756 176.891 176.094 0.068 0.000 1.035 317 V CA 0.354 62.652 62.300 -0.003 0.000 1.084 317 V CB 1.228 32.998 31.823 -0.089 0.000 0.953 317 V HN 0.347 nan 8.190 nan 0.000 0.483 318 K N 2.507 122.953 120.400 0.076 0.000 2.156 318 K HA 0.693 5.020 4.320 0.012 0.000 0.250 318 K C 0.836 177.537 176.600 0.169 0.000 0.955 318 K CA 0.231 56.589 56.287 0.119 0.000 0.855 318 K CB 1.429 33.983 32.500 0.089 0.000 1.101 318 K HN 0.877 nan 8.250 nan 0.000 0.434 319 G N 1.122 110.051 108.800 0.215 0.000 2.168 319 G HA2 -0.267 3.701 3.960 0.012 0.000 0.257 319 G HA3 -0.267 3.701 3.960 0.012 0.000 0.257 319 G C -0.516 174.588 174.900 0.340 0.000 0.997 319 G CA 0.140 45.393 45.100 0.256 0.000 0.708 319 G HN 0.392 nan 8.290 nan 0.000 0.520 320 F N 1.832 121.846 119.950 0.107 0.000 2.313 320 F HA 0.680 5.207 4.527 0.001 0.000 0.369 320 F C 0.156 175.875 175.800 -0.135 0.000 1.109 320 F CA -1.811 56.206 58.000 0.028 0.000 1.132 320 F CB 0.627 39.621 39.000 -0.010 0.000 1.291 320 F HN 0.143 nan 8.300 nan 0.000 0.496 321 H N 5.600 124.477 119.070 -0.322 0.000 2.490 321 H HA 0.273 4.839 4.556 0.017 0.000 0.230 321 H C -2.318 172.774 175.328 -0.394 0.000 1.417 321 H CA -1.390 54.453 56.048 -0.342 0.000 1.449 321 H CB 0.212 29.905 29.762 -0.116 0.000 1.649 321 H HN 0.409 nan 8.280 nan 0.000 0.519 322 P HA 0.159 nan 4.420 nan 0.000 0.268 322 P C -0.077 176.936 177.300 -0.478 0.000 1.205 322 P CA -0.296 62.519 63.100 -0.475 0.000 0.771 322 P CB 1.121 32.548 31.700 -0.455 0.000 0.858 323 A N 3.496 126.100 122.820 -0.359 0.000 2.388 323 A HA 0.313 4.640 4.320 0.012 0.000 0.257 323 A C 0.017 177.432 177.584 -0.281 0.000 1.095 323 A CA -0.275 51.620 52.037 -0.235 0.000 0.791 323 A CB -0.098 18.847 19.000 -0.092 0.000 1.029 323 A HN 0.628 nan 8.150 nan 0.000 0.489 324 H N 1.714 120.857 119.070 0.122 0.000 2.539 324 H HA 0.584 5.145 4.556 0.010 0.000 0.332 324 H C -0.982 174.496 175.328 0.250 0.000 1.031 324 H CA -0.205 56.011 56.048 0.279 0.000 1.206 324 H CB 1.512 31.441 29.762 0.279 0.000 1.446 324 H HN 0.670 nan 8.280 nan 0.000 0.496 325 M N 2.964 122.816 119.600 0.420 0.000 2.484 325 M HA 0.400 4.887 4.480 0.012 0.000 0.289 325 M C -0.416 176.052 176.300 0.281 0.000 1.206 325 M CA -0.290 55.177 55.300 0.279 0.000 0.892 325 M CB 2.672 35.407 32.600 0.223 0.000 1.712 325 M HN 0.319 nan 8.290 nan 0.000 0.462 326 I N 1.460 122.106 120.570 0.127 0.000 2.365 326 I HA 0.323 4.500 4.170 0.012 0.000 0.291 326 I C -0.608 175.430 176.117 -0.131 0.000 1.004 326 I CA -0.117 61.234 61.300 0.085 0.000 1.311 326 I CB 1.039 39.059 38.000 0.032 0.000 1.401 326 I HN 0.607 nan 8.210 nan 0.000 0.491 327 D N 6.838 127.181 120.400 -0.094 0.000 2.389 327 D HA 0.367 5.015 4.640 0.012 0.000 0.256 327 D C -0.985 175.287 176.300 -0.046 0.000 1.239 327 D CA -0.228 53.707 54.000 -0.107 0.000 0.925 327 D CB 0.750 41.431 40.800 -0.198 0.000 1.145 327 D HN 0.470 nan 8.370 nan 0.000 0.542 328 Q N 1.484 121.163 119.800 -0.202 0.000 2.501 328 Q HA 0.572 4.919 4.340 0.012 0.000 0.288 328 Q C -1.153 174.462 176.000 -0.642 0.000 1.051 328 Q CA -0.895 54.754 55.803 -0.256 0.000 0.788 328 Q CB 2.370 31.000 28.738 -0.180 0.000 1.469 328 Q HN 0.285 nan 8.270 nan 0.000 0.416 329 F N 0.248 119.992 119.950 -0.345 0.000 2.540 329 F HA 0.398 4.933 4.527 0.013 0.000 0.317 329 F C -0.637 174.855 175.800 -0.514 0.000 1.104 329 F CA -0.631 57.181 58.000 -0.315 0.000 0.913 329 F CB 1.697 40.669 39.000 -0.047 0.000 1.170 329 F HN 0.484 nan 8.300 nan 0.000 0.450 330 H N 2.317 121.525 119.070 0.230 0.000 2.673 330 H HA 0.346 4.909 4.556 0.012 0.000 0.293 330 H C 0.074 175.506 175.328 0.173 0.000 1.065 330 H CA -0.581 55.561 56.048 0.157 0.000 1.236 330 H CB 0.537 30.349 29.762 0.083 0.000 1.389 330 H HN 0.432 nan 8.280 nan 0.000 0.481 331 N N 1.834 120.672 118.700 0.230 0.000 2.409 331 N HA -0.047 4.700 4.740 0.012 0.000 0.174 331 N C 0.969 176.599 175.510 0.201 0.000 1.037 331 N CA 0.716 53.897 53.050 0.218 0.000 0.898 331 N CB 0.903 39.511 38.487 0.203 0.000 1.010 331 N HN 0.486 nan 8.380 nan 0.000 0.445 332 V N -2.294 117.719 119.914 0.165 0.000 3.111 332 V HA 0.447 4.575 4.120 0.012 0.000 0.343 332 V C -0.001 176.153 176.094 0.099 0.000 1.417 332 V CA -0.305 62.062 62.300 0.112 0.000 1.142 332 V CB -0.175 31.690 31.823 0.070 0.000 1.114 332 V HN 0.143 nan 8.190 nan 0.000 0.520 333 T N -3.770 110.858 114.554 0.123 0.000 2.812 333 T HA 0.468 4.825 4.350 0.012 0.000 0.294 333 T C -1.192 173.557 174.700 0.082 0.000 1.159 333 T CA -0.322 61.831 62.100 0.089 0.000 1.008 333 T CB 2.092 71.004 68.868 0.074 0.000 1.289 333 T HN 0.164 nan 8.240 nan 0.000 0.514 334 D N 1.369 121.799 120.400 0.050 0.000 2.346 334 D HA 0.236 4.884 4.640 0.012 0.000 0.260 334 D C -1.519 174.744 176.300 -0.061 0.000 1.252 334 D CA -1.917 52.111 54.000 0.046 0.000 0.895 334 D CB 1.341 42.196 40.800 0.092 0.000 1.097 334 D HN 0.111 nan 8.370 nan 0.000 0.489 335 P HA -0.160 nan 4.420 nan 0.000 0.216 335 P C 1.619 178.699 177.300 -0.368 0.000 1.154 335 P CA 1.089 64.056 63.100 -0.221 0.000 0.865 335 P CB 0.247 31.948 31.700 0.001 0.000 0.789 336 I N -0.639 119.777 120.570 -0.258 0.000 2.252 336 I HA -0.222 3.955 4.170 0.012 0.000 0.245 336 I C 2.247 178.076 176.117 -0.480 0.000 1.102 336 I CA 1.504 62.580 61.300 -0.374 0.000 1.385 336 I CB -0.670 37.069 38.000 -0.434 0.000 1.064 336 I HN 0.025 nan 8.210 nan 0.000 0.414 337 E N 0.445 120.368 120.200 -0.462 0.000 2.072 337 E HA -0.160 4.197 4.350 0.012 0.000 0.191 337 E C 2.354 178.800 176.600 -0.256 0.000 0.985 337 E CA 1.367 57.554 56.400 -0.356 0.000 0.801 337 E CB -0.092 29.493 29.700 -0.191 0.000 0.750 337 E HN 0.333 nan 8.360 nan 0.000 0.452 338 S N 0.979 116.505 115.700 -0.290 0.000 2.368 338 S HA -0.083 4.394 4.470 0.012 0.000 0.225 338 S C 2.023 176.462 174.600 -0.269 0.000 1.030 338 S CA 0.723 58.764 58.200 -0.266 0.000 0.999 338 S CB -0.123 62.858 63.200 -0.365 0.000 0.844 338 S HN 0.171 nan 8.310 nan 0.000 0.459 339 L N 0.817 121.808 121.223 -0.388 0.000 2.083 339 L HA -0.084 4.264 4.340 0.012 0.000 0.209 339 L C 2.149 178.920 176.870 -0.165 0.000 1.083 339 L CA 0.973 55.673 54.840 -0.233 0.000 0.752 339 L CB -0.485 41.429 42.059 -0.243 0.000 0.899 339 L HN 0.314 nan 8.230 nan 0.000 0.433 340 I N 0.009 120.458 120.570 -0.202 0.000 2.142 340 I HA -0.313 3.864 4.170 0.012 0.000 0.240 340 I C 2.091 178.144 176.117 -0.107 0.000 1.078 340 I CA 1.346 62.551 61.300 -0.159 0.000 1.343 340 I CB -0.312 37.568 38.000 -0.199 0.000 1.046 340 I HN 0.335 nan 8.210 nan 0.000 0.405 341 N N 0.272 118.911 118.700 -0.102 0.000 2.309 341 N HA -0.095 4.652 4.740 0.012 0.000 0.182 341 N C 1.938 177.419 175.510 -0.048 0.000 1.018 341 N CA 0.960 53.971 53.050 -0.065 0.000 0.876 341 N CB -0.159 38.297 38.487 -0.051 0.000 0.972 341 N HN 0.190 nan 8.380 nan 0.000 0.434 342 S N 0.438 116.112 115.700 -0.043 0.000 2.371 342 S HA 0.018 4.496 4.470 0.012 0.000 0.224 342 S C 2.048 176.625 174.600 -0.039 0.000 1.029 342 S CA 0.934 59.126 58.200 -0.013 0.000 0.978 342 S CB -0.209 63.008 63.200 0.029 0.000 0.833 342 S HN 0.477 nan 8.310 nan 0.000 0.466 343 A N 2.189 124.982 122.820 -0.045 0.000 1.933 343 A HA -0.139 4.189 4.320 0.012 0.000 0.218 343 A C 1.836 179.384 177.584 -0.061 0.000 1.175 343 A CA 1.566 53.580 52.037 -0.040 0.000 0.628 343 A CB -0.808 18.176 19.000 -0.027 0.000 0.814 343 A HN 0.615 nan 8.150 nan 0.000 0.444 344 N N -0.866 117.796 118.700 -0.063 0.000 2.120 344 N HA -0.182 4.565 4.740 0.012 0.000 0.188 344 N C 1.827 177.276 175.510 -0.102 0.000 1.024 344 N CA 1.254 54.262 53.050 -0.071 0.000 0.852 344 N CB -0.132 38.320 38.487 -0.058 0.000 1.003 344 N HN 0.518 nan 8.380 nan 0.000 0.424 345 E N 1.366 121.512 120.200 -0.090 0.000 2.110 345 E HA -0.073 4.284 4.350 0.012 0.000 0.193 345 E C 1.706 178.200 176.600 -0.176 0.000 0.988 345 E CA 0.886 57.230 56.400 -0.094 0.000 0.804 345 E CB -0.086 29.589 29.700 -0.041 0.000 0.745 345 E HN 0.357 nan 8.360 nan 0.000 0.458 346 I N -0.153 120.276 120.570 -0.235 0.000 2.252 346 I HA -0.219 3.959 4.170 0.012 0.000 0.245 346 I C 2.493 178.198 176.117 -0.687 0.000 1.102 346 I CA 0.973 62.008 61.300 -0.442 0.000 1.385 346 I CB -0.210 37.542 38.000 -0.413 0.000 1.064 346 I HN 0.035 nan 8.210 nan 0.000 0.414 347 R N 0.192 120.427 120.500 -0.442 0.000 2.115 347 R HA -0.131 4.216 4.340 0.012 0.000 0.230 347 R C 2.423 178.507 176.300 -0.362 0.000 1.111 347 R CA 0.910 56.751 56.100 -0.433 0.000 0.976 347 R CB -0.253 29.945 30.300 -0.169 0.000 0.870 347 R HN 0.316 nan 8.270 nan 0.000 0.445 348 R N 0.554 120.890 120.500 -0.275 0.000 2.073 348 R HA -0.114 4.233 4.340 0.012 0.000 0.234 348 R C 2.115 178.291 176.300 -0.205 0.000 1.134 348 R CA 1.611 57.593 56.100 -0.196 0.000 0.952 348 R CB -0.222 29.999 30.300 -0.131 0.000 0.850 348 R HN 0.186 nan 8.270 nan 0.000 0.433 349 A N 0.016 122.685 122.820 -0.252 0.000 1.933 349 A HA -0.219 4.109 4.320 0.012 0.000 0.218 349 A C 2.000 179.369 177.584 -0.357 0.000 1.175 349 A CA 1.331 53.288 52.037 -0.133 0.000 0.628 349 A CB -0.832 18.122 19.000 -0.077 0.000 0.814 349 A HN 0.624 nan 8.150 nan 0.000 0.444 350 Y N 0.725 120.374 120.300 -1.086 0.000 2.145 350 Y HA -0.065 4.495 4.550 0.018 0.000 0.286 350 Y C 2.628 178.252 175.900 -0.459 0.000 1.145 350 Y CA 1.147 58.599 58.100 -1.079 0.000 1.148 350 Y CB -0.765 36.732 38.460 -1.606 0.000 0.981 350 Y HN 0.294 nan 8.280 nan 0.000 0.507 351 A N 0.258 122.783 122.820 -0.492 0.000 1.908 351 A HA -0.270 4.058 4.320 0.012 0.000 0.218 351 A C 2.141 179.580 177.584 -0.241 0.000 1.181 351 A CA 2.064 53.864 52.037 -0.395 0.000 0.627 351 A CB -0.838 18.025 19.000 -0.228 0.000 0.818 351 A HN 0.676 nan 8.150 nan 0.000 0.445 352 Q N -0.798 118.941 119.800 -0.102 0.000 2.084 352 Q HA -0.076 4.272 4.340 0.012 0.000 0.202 352 Q C 2.391 178.543 176.000 0.253 0.000 0.978 352 Q CA 1.359 57.205 55.803 0.071 0.000 0.844 352 Q CB -0.390 28.423 28.738 0.125 0.000 0.898 352 Q HN 0.695 nan 8.270 nan 0.000 0.426 353 A N 0.702 123.636 122.820 0.191 0.000 1.972 353 A HA -0.149 4.178 4.320 0.012 0.000 0.219 353 A C 1.973 179.530 177.584 -0.046 0.000 1.169 353 A CA 1.039 53.108 52.037 0.054 0.000 0.635 353 A CB -0.580 18.363 19.000 -0.096 0.000 0.810 353 A HN 0.312 nan 8.150 nan 0.000 0.446 354 L N -0.695 120.411 121.223 -0.196 0.000 2.275 354 L HA -0.076 4.271 4.340 0.012 0.000 0.215 354 L C 2.039 178.852 176.870 -0.095 0.000 1.119 354 L CA 0.523 55.239 54.840 -0.205 0.000 0.790 354 L CB -0.353 41.487 42.059 -0.365 0.000 0.919 354 L HN 0.377 nan 8.230 nan 0.000 0.443 355 L N -0.876 120.318 121.223 -0.048 0.000 2.418 355 L HA 0.025 4.373 4.340 0.012 0.000 0.218 355 L C 0.823 177.709 176.870 0.027 0.000 1.125 355 L CA -0.259 54.569 54.840 -0.019 0.000 0.835 355 L CB -0.122 41.922 42.059 -0.025 0.000 0.953 355 L HN -0.048 nan 8.230 nan 0.000 0.454 356 V N 1.442 121.399 119.914 0.073 0.000 2.557 356 V HA -0.139 3.988 4.120 0.012 0.000 0.301 356 V C 0.516 176.643 176.094 0.054 0.000 1.026 356 V CA 0.220 62.579 62.300 0.098 0.000 1.137 356 V CB 0.426 32.322 31.823 0.121 0.000 0.917 356 V HN 0.164 nan 8.190 nan 0.000 0.484 357 D N 5.690 126.126 120.400 0.060 0.000 2.416 357 D HA 0.068 4.716 4.640 0.012 0.000 0.240 357 D C 1.367 177.689 176.300 0.038 0.000 1.250 357 D CA -0.275 53.749 54.000 0.039 0.000 0.967 357 D CB 0.496 41.323 40.800 0.046 0.000 1.059 357 D HN 0.354 nan 8.370 nan 0.000 0.512 358 R N 2.888 123.401 120.500 0.021 0.000 2.096 358 R HA -0.125 4.222 4.340 0.012 0.000 0.235 358 R C 1.767 178.065 176.300 -0.003 0.000 1.127 358 R CA 1.178 57.286 56.100 0.014 0.000 0.968 358 R CB -0.785 29.519 30.300 0.006 0.000 0.861 358 R HN 0.484 nan 8.270 nan 0.000 0.440 359 A N 1.242 124.053 122.820 -0.016 0.000 1.873 359 A HA -0.028 4.300 4.320 0.012 0.000 0.215 359 A C 2.424 179.959 177.584 -0.081 0.000 1.186 359 A CA 1.746 53.758 52.037 -0.042 0.000 0.616 359 A CB -0.590 18.385 19.000 -0.041 0.000 0.823 359 A HN 0.332 nan 8.150 nan 0.000 0.442 360 A N -0.520 122.255 122.820 -0.074 0.000 1.902 360 A HA -0.029 4.298 4.320 0.012 0.000 0.217 360 A C 2.141 179.644 177.584 -0.136 0.000 1.181 360 A CA 1.739 53.679 52.037 -0.161 0.000 0.623 360 A CB -0.666 18.325 19.000 -0.016 0.000 0.818 360 A HN 0.678 nan 8.150 nan 0.000 0.443 361 L N 0.160 121.410 121.223 0.046 0.000 2.012 361 L HA -0.126 4.221 4.340 0.012 0.000 0.210 361 L C 2.508 179.413 176.870 0.058 0.000 1.073 361 L CA 2.636 57.553 54.840 0.129 0.000 0.748 361 L CB -0.721 41.400 42.059 0.103 0.000 0.891 361 L HN 0.300 nan 8.230 nan 0.000 0.431 362 S N -0.179 115.519 115.700 -0.004 0.000 2.383 362 S HA -0.127 4.351 4.470 0.012 0.000 0.229 362 S C 1.905 176.478 174.600 -0.046 0.000 1.030 362 S CA 1.087 59.277 58.200 -0.018 0.000 1.002 362 S CB -1.046 62.137 63.200 -0.029 0.000 0.829 362 S HN 0.714 nan 8.310 nan 0.000 0.467 363 G N 0.233 108.954 108.800 -0.132 0.000 2.421 363 G HA2 -0.188 3.779 3.960 0.012 0.000 0.216 363 G HA3 -0.188 3.779 3.960 0.012 0.000 0.216 363 G C 1.067 175.885 174.900 -0.136 0.000 1.171 363 G CA 0.648 45.632 45.100 -0.194 0.000 0.775 363 G HN 0.500 nan 8.290 nan 0.000 0.543 364 Y N 0.928 121.232 120.300 0.006 0.000 2.352 364 Y HA -0.011 4.547 4.550 0.013 0.000 0.292 364 Y C 3.067 178.971 175.900 0.006 0.000 1.136 364 Y CA 0.997 59.101 58.100 0.007 0.000 1.227 364 Y CB -0.392 38.075 38.460 0.012 0.000 0.991 364 Y HN 0.293 nan 8.280 nan 0.000 0.545 365 Q N -0.201 119.682 119.800 0.139 0.000 2.049 365 Q HA -0.147 4.201 4.340 0.012 0.000 0.198 365 Q C 2.000 178.031 176.000 0.052 0.000 0.971 365 Q CA 1.225 57.077 55.803 0.081 0.000 0.833 365 Q CB -0.063 28.706 28.738 0.052 0.000 0.896 365 Q HN 0.384 nan 8.270 nan 0.000 0.434 366 E N 0.987 121.206 120.200 0.031 0.000 2.110 366 E HA -0.155 4.203 4.350 0.012 0.000 0.193 366 E C 1.034 177.649 176.600 0.026 0.000 0.988 366 E CA 1.006 57.416 56.400 0.017 0.000 0.804 366 E CB -0.090 29.609 29.700 -0.002 0.000 0.745 366 E HN 0.344 nan 8.360 nan 0.000 0.458 367 D N 0.101 120.527 120.400 0.044 0.000 2.340 367 D HA 0.011 4.658 4.640 0.012 0.000 0.220 367 D C -0.259 176.079 176.300 0.063 0.000 1.039 367 D CA -0.014 54.018 54.000 0.053 0.000 0.866 367 D CB -0.385 40.457 40.800 0.070 0.000 0.913 367 D HN 0.157 nan 8.370 nan 0.000 0.523 368 N N 1.020 119.758 118.700 0.063 0.000 2.735 368 N HA -0.192 4.556 4.740 0.012 0.000 0.248 368 N C -0.742 174.800 175.510 0.054 0.000 1.083 368 N CA 0.439 53.520 53.050 0.051 0.000 0.703 368 N CB -0.633 37.873 38.487 0.033 0.000 1.005 368 N HN 0.080 nan 8.380 nan 0.000 0.550 369 D N 0.011 120.464 120.400 0.088 0.000 2.524 369 D HA 0.457 5.104 4.640 0.012 0.000 0.222 369 D C 1.073 177.374 176.300 0.002 0.000 1.142 369 D CA 0.269 54.302 54.000 0.054 0.000 0.973 369 D CB 0.199 41.076 40.800 0.128 0.000 1.025 369 D HN 0.365 nan 8.370 nan 0.000 0.519 370 A N 3.540 126.359 122.820 -0.002 0.000 1.908 370 A HA -0.182 4.145 4.320 0.012 0.000 0.218 370 A C 2.074 179.631 177.584 -0.046 0.000 1.181 370 A CA 1.006 53.037 52.037 -0.010 0.000 0.627 370 A CB -0.494 18.505 19.000 -0.002 0.000 0.818 370 A HN 0.599 nan 8.150 nan 0.000 0.445 371 L N -1.361 119.820 121.223 -0.071 0.000 2.017 371 L HA -0.169 4.178 4.340 0.012 0.000 0.208 371 L C 2.452 179.219 176.870 -0.171 0.000 1.073 371 L CA 1.771 56.555 54.840 -0.094 0.000 0.745 371 L CB -0.214 41.794 42.059 -0.084 0.000 0.894 371 L HN 0.276 nan 8.230 nan 0.000 0.432 372 M N -0.696 118.712 119.600 -0.319 0.000 2.319 372 M HA -0.053 4.435 4.480 0.012 0.000 0.265 372 M C 2.400 178.386 176.300 -0.523 0.000 1.068 372 M CA 1.455 56.380 55.300 -0.626 0.000 1.118 372 M CB -1.479 30.307 32.600 -1.357 0.000 1.395 372 M HN 0.456 nan 8.290 nan 0.000 0.435 373 A N -0.658 122.009 122.820 -0.256 0.000 1.877 373 A HA -0.155 4.173 4.320 0.012 0.000 0.216 373 A C 2.395 179.994 177.584 0.025 0.000 1.186 373 A CA 2.357 54.399 52.037 0.009 0.000 0.620 373 A CB -1.149 17.896 19.000 0.075 0.000 0.822 373 A HN 0.424 nan 8.150 nan 0.000 0.443 374 T N -1.036 113.518 114.554 0.001 0.000 2.867 374 T HA -0.111 4.246 4.350 0.012 0.000 0.268 374 T C 1.899 176.625 174.700 0.044 0.000 1.057 374 T CA 1.770 63.900 62.100 0.049 0.000 1.136 374 T CB -0.214 68.678 68.868 0.040 0.000 0.874 374 T HN 0.595 nan 8.240 nan 0.000 0.466 375 E N 0.416 120.601 120.200 -0.025 0.000 2.204 375 E HA -0.058 4.300 4.350 0.012 0.000 0.194 375 E C 2.094 178.700 176.600 0.011 0.000 0.989 375 E CA 1.416 57.799 56.400 -0.030 0.000 0.824 375 E CB -0.579 29.070 29.700 -0.085 0.000 0.756 375 E HN 0.389 nan 8.360 nan 0.000 0.477 376 T N 0.704 115.279 114.554 0.034 0.000 2.821 376 T HA -0.033 4.324 4.350 0.012 0.000 0.267 376 T C 1.705 176.489 174.700 0.140 0.000 1.046 376 T CA 1.113 63.276 62.100 0.106 0.000 1.139 376 T CB -0.131 68.850 68.868 0.189 0.000 0.871 376 T HN 0.143 nan 8.240 nan 0.000 0.454 377 L N 0.347 121.676 121.223 0.177 0.000 2.072 377 L HA -0.025 4.322 4.340 0.012 0.000 0.205 377 L C 2.730 179.742 176.870 0.238 0.000 1.079 377 L CA 0.934 55.956 54.840 0.303 0.000 0.752 377 L CB -0.393 41.894 42.059 0.381 0.000 0.906 377 L HN 0.059 nan 8.230 nan 0.000 0.436 378 K N 0.518 121.006 120.400 0.146 0.000 2.147 378 K HA -0.126 4.201 4.320 0.012 0.000 0.205 378 K C 2.124 178.725 176.600 0.003 0.000 1.049 378 K CA 1.175 57.495 56.287 0.054 0.000 0.936 378 K CB -0.264 32.233 32.500 -0.005 0.000 0.722 378 K HN 0.312 nan 8.250 nan 0.000 0.446 379 R N 0.148 120.656 120.500 0.015 0.000 2.120 379 R HA -0.066 4.282 4.340 0.012 0.000 0.234 379 R C 2.251 178.532 176.300 -0.030 0.000 1.123 379 R CA 1.219 57.310 56.100 -0.014 0.000 0.975 379 R CB -0.225 30.079 30.300 0.008 0.000 0.866 379 R HN 0.155 nan 8.270 nan 0.000 0.446 380 A N 0.184 123.009 122.820 0.009 0.000 1.855 380 A HA -0.167 4.161 4.320 0.012 0.000 0.213 380 A C 1.928 179.430 177.584 -0.136 0.000 1.195 380 A CA 0.814 52.851 52.037 0.000 0.000 0.610 380 A CB -0.702 18.393 19.000 0.159 0.000 0.837 380 A HN 0.394 nan 8.150 nan 0.000 0.444 381 Y N 0.918 120.938 120.300 -0.466 0.000 2.224 381 Y HA -0.166 4.389 4.550 0.008 0.000 0.289 381 Y C 2.335 178.017 175.900 -0.364 0.000 1.146 381 Y CA 1.895 59.573 58.100 -0.704 0.000 1.182 381 Y CB -0.227 37.658 38.460 -0.959 0.000 0.983 381 Y HN 0.234 nan 8.280 nan 0.000 0.524 382 R N -0.359 119.916 120.500 -0.375 0.000 2.235 382 R HA -0.012 4.335 4.340 0.012 0.000 0.213 382 R C 0.399 176.512 176.300 -0.311 0.000 1.059 382 R CA 0.896 56.772 56.100 -0.373 0.000 0.997 382 R CB -0.513 29.667 30.300 -0.200 0.000 0.884 382 R HN 0.159 nan 8.270 nan 0.000 0.462 383 T N 1.683 116.082 114.554 -0.258 0.000 2.853 383 T HA -0.040 4.318 4.350 0.012 0.000 0.298 383 T C -0.135 174.434 174.700 -0.217 0.000 0.978 383 T CA -0.030 61.953 62.100 -0.197 0.000 1.152 383 T CB 0.842 69.621 68.868 -0.149 0.000 0.914 383 T HN -0.002 nan 8.240 nan 0.000 0.539 384 D N 3.425 123.718 120.400 -0.179 0.000 2.374 384 D HA 0.088 4.735 4.640 0.012 0.000 0.240 384 D C 1.111 177.332 176.300 -0.131 0.000 1.229 384 D CA -0.692 53.212 54.000 -0.161 0.000 0.895 384 D CB 0.396 41.117 40.800 -0.130 0.000 1.046 384 D HN 0.351 nan 8.370 nan 0.000 0.498 385 V N 1.680 121.515 119.914 -0.133 0.000 3.577 385 V HA 0.121 4.248 4.120 0.012 0.000 0.294 385 V C 1.673 177.723 176.094 -0.072 0.000 1.317 385 V CA 0.062 62.298 62.300 -0.107 0.000 1.169 385 V CB -0.007 31.745 31.823 -0.119 0.000 1.011 385 V HN 0.276 nan 8.190 nan 0.000 0.426 386 E N 2.598 122.757 120.200 -0.069 0.000 2.097 386 E HA -0.115 4.242 4.350 0.012 0.000 0.196 386 E C -0.182 176.416 176.600 -0.003 0.000 1.000 386 E CA 2.304 58.679 56.400 -0.043 0.000 0.804 386 E CB -1.423 28.250 29.700 -0.046 0.000 0.740 386 E HN 0.514 nan 8.360 nan 0.000 0.454 387 P HA -0.094 nan 4.420 nan 0.000 0.218 387 P C 1.187 178.609 177.300 0.204 0.000 1.149 387 P CA 1.226 64.389 63.100 0.105 0.000 0.817 387 P CB -0.011 31.747 31.700 0.096 0.000 0.785 388 I N -1.450 119.199 120.570 0.131 0.000 2.252 388 I HA -0.193 3.984 4.170 0.012 0.000 0.245 388 I C 2.201 178.369 176.117 0.085 0.000 1.102 388 I CA 1.205 62.606 61.300 0.168 0.000 1.385 388 I CB -0.593 37.434 38.000 0.044 0.000 1.064 388 I HN -0.109 nan 8.210 nan 0.000 0.414 389 L N 0.564 121.802 121.223 0.024 0.000 2.046 389 L HA -0.184 4.163 4.340 0.012 0.000 0.208 389 L C 2.877 179.750 176.870 0.004 0.000 1.077 389 L CA 1.409 56.248 54.840 -0.001 0.000 0.747 389 L CB -0.901 41.140 42.059 -0.030 0.000 0.896 389 L HN 0.229 nan 8.230 nan 0.000 0.432 390 A N 0.087 122.912 122.820 0.007 0.000 1.898 390 A HA -0.232 4.096 4.320 0.012 0.000 0.216 390 A C 2.215 179.782 177.584 -0.028 0.000 1.181 390 A CA 1.810 53.843 52.037 -0.007 0.000 0.620 390 A CB -0.424 18.574 19.000 -0.002 0.000 0.819 390 A HN 0.384 nan 8.150 nan 0.000 0.442 391 E N 0.363 120.541 120.200 -0.036 0.000 2.106 391 E HA -0.020 4.338 4.350 0.012 0.000 0.192 391 E C 1.973 178.517 176.600 -0.093 0.000 0.984 391 E CA 1.471 57.784 56.400 -0.145 0.000 0.806 391 E CB -0.477 28.996 29.700 -0.379 0.000 0.750 391 E HN 0.444 nan 8.360 nan 0.000 0.458 392 A N 0.925 123.729 122.820 -0.026 0.000 1.883 392 A HA -0.210 4.117 4.320 0.012 0.000 0.217 392 A C 2.250 179.833 177.584 -0.001 0.000 1.186 392 A CA 1.779 53.815 52.037 -0.002 0.000 0.624 392 A CB -0.504 18.511 19.000 0.024 0.000 0.822 392 A HN 0.221 nan 8.150 nan 0.000 0.444 393 R N -1.160 119.337 120.500 -0.004 0.000 2.070 393 R HA -0.110 4.237 4.340 0.012 0.000 0.233 393 R C 2.578 178.868 176.300 -0.016 0.000 1.137 393 R CA 1.477 57.576 56.100 -0.001 0.000 0.945 393 R CB -0.379 29.918 30.300 -0.006 0.000 0.845 393 R HN 0.556 nan 8.270 nan 0.000 0.430 394 R N 1.168 121.646 120.500 -0.037 0.000 2.096 394 R HA -0.147 4.201 4.340 0.012 0.000 0.240 394 R C 2.147 178.419 176.300 -0.047 0.000 1.139 394 R CA 1.658 57.728 56.100 -0.049 0.000 0.952 394 R CB -0.065 30.191 30.300 -0.072 0.000 0.854 394 R HN 0.170 nan 8.270 nan 0.000 0.436 395 R N -0.662 119.807 120.500 -0.053 0.000 2.189 395 R HA -0.053 4.294 4.340 0.012 0.000 0.223 395 R C 1.469 177.761 176.300 -0.012 0.000 1.092 395 R CA 1.620 57.695 56.100 -0.042 0.000 0.989 395 R CB 0.041 30.311 30.300 -0.050 0.000 0.876 395 R HN 0.386 nan 8.270 nan 0.000 0.457 396 T N -3.959 110.596 114.554 0.002 0.000 3.176 396 T HA 0.322 4.680 4.350 0.012 0.000 0.263 396 T C 1.065 175.777 174.700 0.021 0.000 1.021 396 T CA 0.226 62.341 62.100 0.025 0.000 0.905 396 T CB 1.213 70.114 68.868 0.056 0.000 1.057 396 T HN 0.316 nan 8.240 nan 0.000 0.558 397 G N 0.024 108.825 108.800 0.002 0.000 2.176 397 G HA2 -0.037 3.930 3.960 0.012 0.000 0.232 397 G HA3 -0.037 3.930 3.960 0.012 0.000 0.232 397 G C 0.465 175.360 174.900 -0.009 0.000 0.986 397 G CA -0.267 44.830 45.100 -0.004 0.000 0.643 397 G HN 0.989 nan 8.290 nan 0.000 0.522 398 G N -0.336 108.461 108.800 -0.006 0.000 2.531 398 G HA2 0.830 4.797 3.960 0.012 0.000 0.281 398 G HA3 0.830 4.797 3.960 0.012 0.000 0.281 398 G C 0.189 175.077 174.900 -0.019 0.000 1.382 398 G CA 0.231 45.327 45.100 -0.008 0.000 1.045 398 G HN 1.510 nan 8.290 nan 0.000 0.533 399 A N -1.424 121.387 122.820 -0.016 0.000 2.324 399 A HA 0.577 4.904 4.320 0.012 0.000 0.330 399 A C 1.127 178.700 177.584 -0.018 0.000 1.165 399 A CA -0.499 51.528 52.037 -0.017 0.000 0.813 399 A CB 1.695 20.690 19.000 -0.008 0.000 1.197 399 A HN 0.657 nan 8.150 nan 0.000 0.484 400 V N 1.115 121.017 119.914 -0.021 0.000 2.287 400 V HA -0.109 4.018 4.120 0.012 0.000 0.248 400 V C 0.802 176.887 176.094 -0.015 0.000 1.053 400 V CA 2.435 64.722 62.300 -0.021 0.000 1.027 400 V CB -0.292 31.517 31.823 -0.023 0.000 0.646 400 V HN 0.886 nan 8.190 nan 0.000 0.447 401 D N -1.482 118.912 120.400 -0.010 0.000 2.408 401 D HA 0.243 4.890 4.640 0.012 0.000 0.261 401 D C -1.956 174.345 176.300 0.002 0.000 1.190 401 D CA -2.074 51.922 54.000 -0.006 0.000 0.910 401 D CB 1.921 42.719 40.800 -0.002 0.000 1.097 401 D HN 0.055 nan 8.370 nan 0.000 0.522 402 P HA -0.181 nan 4.420 nan 0.000 0.215 402 P C 1.654 178.971 177.300 0.028 0.000 1.163 402 P CA 0.736 63.835 63.100 -0.003 0.000 0.894 402 P CB 0.486 32.167 31.700 -0.033 0.000 0.791 403 V N -0.275 119.648 119.914 0.015 0.000 2.407 403 V HA -0.241 3.887 4.120 0.012 0.000 0.248 403 V C 2.441 178.603 176.094 0.114 0.000 1.055 403 V CA 2.131 64.468 62.300 0.060 0.000 1.049 403 V CB -1.733 30.101 31.823 0.019 0.000 0.662 403 V HN 0.105 nan 8.190 nan 0.000 0.455 404 A N -0.188 122.668 122.820 0.061 0.000 1.902 404 A HA -0.227 4.100 4.320 0.012 0.000 0.217 404 A C 2.407 180.023 177.584 0.054 0.000 1.181 404 A CA 2.544 54.611 52.037 0.049 0.000 0.623 404 A CB -0.954 18.060 19.000 0.023 0.000 0.818 404 A HN 0.497 nan 8.150 nan 0.000 0.443 405 T N -1.606 112.981 114.554 0.055 0.000 2.777 405 T HA -0.145 4.213 4.350 0.012 0.000 0.266 405 T C 1.782 176.527 174.700 0.075 0.000 1.040 405 T CA 1.553 63.681 62.100 0.046 0.000 1.141 405 T CB -0.431 68.456 68.868 0.032 0.000 0.868 405 T HN 0.573 nan 8.240 nan 0.000 0.444 406 Y N 2.371 122.660 120.300 -0.017 0.000 2.128 406 Y HA -0.172 4.386 4.550 0.013 0.000 0.284 406 Y C 2.446 178.362 175.900 0.028 0.000 1.154 406 Y CA 1.357 59.451 58.100 -0.010 0.000 1.149 406 Y CB -0.184 38.256 38.460 -0.033 0.000 0.976 406 Y HN 0.015 nan 8.280 nan 0.000 0.505 407 R N -0.131 120.378 120.500 0.014 0.000 2.092 407 R HA -0.080 4.267 4.340 0.012 0.000 0.231 407 R C 2.512 178.763 176.300 -0.081 0.000 1.119 407 R CA 1.035 57.089 56.100 -0.075 0.000 0.970 407 R CB -0.656 29.666 30.300 0.038 0.000 0.864 407 R HN 0.436 nan 8.270 nan 0.000 0.440 408 A N 1.245 124.044 122.820 -0.035 0.000 1.972 408 A HA -0.177 4.150 4.320 0.012 0.000 0.219 408 A C 2.207 179.765 177.584 -0.043 0.000 1.169 408 A CA 1.856 53.875 52.037 -0.029 0.000 0.635 408 A CB -0.462 18.531 19.000 -0.012 0.000 0.810 408 A HN 0.437 nan 8.150 nan 0.000 0.446 409 S N -1.445 114.220 115.700 -0.058 0.000 2.453 409 S HA 0.274 4.751 4.470 0.012 0.000 0.231 409 S C 1.577 176.141 174.600 -0.060 0.000 1.005 409 S CA 1.260 59.435 58.200 -0.042 0.000 0.949 409 S CB -0.693 62.499 63.200 -0.013 0.000 0.774 409 S HN 1.980 nan 8.310 nan 0.000 0.510 410 G N 0.354 109.080 108.800 -0.124 0.000 2.160 410 G HA2 -0.382 3.586 3.960 0.012 0.000 0.251 410 G HA3 -0.382 3.586 3.960 0.012 0.000 0.251 410 G C 0.208 175.032 174.900 -0.127 0.000 1.008 410 G CA 0.478 45.505 45.100 -0.121 0.000 0.724 410 G HN 0.636 nan 8.290 nan 0.000 0.514 411 Y N 0.766 120.878 120.300 -0.313 0.000 2.114 411 Y HA -0.209 4.349 4.550 0.014 0.000 0.282 411 Y C 2.809 178.619 175.900 -0.150 0.000 1.165 411 Y CA 2.794 60.760 58.100 -0.224 0.000 1.148 411 Y CB -0.134 38.184 38.460 -0.237 0.000 0.972 411 Y HN 0.334 nan 8.280 nan 0.000 0.504 412 R N 0.928 121.377 120.500 -0.086 0.000 2.091 412 R HA -0.138 4.209 4.340 0.012 0.000 0.238 412 R C 2.232 178.488 176.300 -0.072 0.000 1.136 412 R CA 1.762 57.869 56.100 0.013 0.000 0.959 412 R CB -1.190 29.165 30.300 0.093 0.000 0.856 412 R HN 0.416 nan 8.270 nan 0.000 0.437 413 A N 0.723 123.489 122.820 -0.089 0.000 1.930 413 A HA -0.140 4.187 4.320 0.012 0.000 0.217 413 A C 2.252 179.773 177.584 -0.105 0.000 1.175 413 A CA 1.501 53.494 52.037 -0.074 0.000 0.627 413 A CB -0.624 18.339 19.000 -0.061 0.000 0.815 413 A HN 0.441 nan 8.150 nan 0.000 0.443 414 R N 0.335 120.735 120.500 -0.166 0.000 2.070 414 R HA -0.132 4.216 4.340 0.012 0.000 0.233 414 R C 2.029 178.200 176.300 -0.216 0.000 1.137 414 R CA 2.403 58.387 56.100 -0.193 0.000 0.945 414 R CB -0.659 29.488 30.300 -0.255 0.000 0.845 414 R HN 0.486 nan 8.270 nan 0.000 0.430 415 V N -1.326 118.391 119.914 -0.327 0.000 2.759 415 V HA 0.029 4.156 4.120 0.012 0.000 0.256 415 V C 2.343 178.376 176.094 -0.101 0.000 1.080 415 V CA 1.473 63.631 62.300 -0.236 0.000 1.101 415 V CB -0.938 30.718 31.823 -0.279 0.000 0.698 415 V HN 0.410 nan 8.190 nan 0.000 0.477 416 A N 0.888 123.660 122.820 -0.080 0.000 1.898 416 A HA 0.115 4.442 4.320 0.012 0.000 0.216 416 A C 2.464 180.030 177.584 -0.030 0.000 1.181 416 A CA 2.136 54.154 52.037 -0.031 0.000 0.620 416 A CB -0.942 18.047 19.000 -0.018 0.000 0.819 416 A HN 0.904 nan 8.150 nan 0.000 0.442 417 A N -0.309 122.484 122.820 -0.046 0.000 1.968 417 A HA -0.083 4.245 4.320 0.012 0.000 0.217 417 A C 1.864 179.429 177.584 -0.032 0.000 1.169 417 A CA 1.444 53.460 52.037 -0.035 0.000 0.638 417 A CB -0.372 18.603 19.000 -0.041 0.000 0.812 417 A HN 0.624 nan 8.150 nan 0.000 0.446 418 E N -0.611 119.562 120.200 -0.046 0.000 2.216 418 E HA -0.025 4.332 4.350 0.012 0.000 0.192 418 E C 0.338 176.930 176.600 -0.013 0.000 0.988 418 E CA 0.403 56.783 56.400 -0.033 0.000 0.834 418 E CB 0.077 29.747 29.700 -0.050 0.000 0.772 418 E HN 0.456 nan 8.360 nan 0.000 0.479 419 R N 1.910 122.404 120.500 -0.011 0.000 3.057 419 R HA 0.207 4.555 4.340 0.012 0.000 0.291 419 R C -2.452 173.855 176.300 0.012 0.000 1.394 419 R CA -1.422 54.684 56.100 0.009 0.000 1.630 419 R CB 0.571 30.883 30.300 0.019 0.000 1.268 419 R HN 0.049 nan 8.270 nan 0.000 0.621 420 P HA 0.091 nan 4.420 nan 0.000 0.268 420 P C -0.632 176.680 177.300 0.019 0.000 1.205 420 P CA 0.110 63.218 63.100 0.012 0.000 0.771 420 P CB 1.473 33.178 31.700 0.009 0.000 0.858 421 A N 0.000 122.833 122.820 0.021 0.000 2.254 421 A HA 0.000 4.327 4.320 0.012 0.000 0.244 421 A CA 0.000 52.052 52.037 0.025 0.000 0.836 421 A CB 0.000 19.018 19.000 0.030 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486