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 3c17_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKAVIAIHGG AGAISRAQMS LQQELRYIEA LSAIVETGQK MLEAGESALD DATA SEQUENCE VVTEAVRLLE ECPLFNAGIG AVFTRDETHE LDACVMDGNT LKAGAVAGVS DATA SEQUENCE HLRNPVLAAR LVMEQSPHVM MIGEGAENFA FARGMERVSP EIFSTSLRYE DATA SEQUENCE QLLAARKEGA XXXXXXGAPL DEKQKMGAVG AVALDLDGNL AAATSTGGMT DATA SEQUENCE NKLPGRVGDS PLVGAGCYAN NASVAVSCTG TGEVFIRALA AYDIAALMDY DATA SEQUENCE GGLSLAEACE RVVMEKLPAL GGSGGLIAID HEGNVALPFN TEGMYRAWGY DATA SEQUENCE AGDTPTTGIY RE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.947 174.900 0.078 0.000 0.946 2 G CA 0.000 45.128 45.100 0.046 0.000 0.502 3 K N 0.438 120.899 120.400 0.102 0.000 2.448 3 K HA 0.538 4.858 4.320 0.000 0.000 0.278 3 K C 0.734 177.467 176.600 0.222 0.000 1.009 3 K CA 0.398 56.771 56.287 0.143 0.000 0.995 3 K CB 0.716 33.281 32.500 0.108 0.000 0.917 3 K HN 0.804 nan 8.250 nan 0.000 0.481 4 A N 3.008 125.930 122.820 0.169 0.000 2.511 4 A HA 0.307 4.627 4.320 0.000 0.000 0.242 4 A C -0.623 177.054 177.584 0.155 0.000 1.069 4 A CA -0.224 51.892 52.037 0.132 0.000 0.763 4 A CB 0.497 19.549 19.000 0.088 0.000 1.001 4 A HN 0.538 nan 8.150 nan 0.000 0.498 5 V N 3.812 123.755 119.914 0.048 0.000 3.077 5 V HA 0.662 4.783 4.120 0.000 0.000 0.299 5 V C -1.268 174.793 176.094 -0.056 0.000 1.276 5 V CA -0.645 61.604 62.300 -0.085 0.000 0.993 5 V CB 1.919 33.512 31.823 -0.382 0.000 1.076 5 V HN 1.033 nan 8.190 nan 0.000 0.434 6 I N 5.065 125.610 120.570 -0.042 0.000 2.608 6 I HA 0.936 5.106 4.170 0.000 0.000 0.295 6 I C -0.329 175.814 176.117 0.045 0.000 1.049 6 I CA -0.323 60.975 61.300 -0.005 0.000 1.063 6 I CB 1.903 39.903 38.000 0.000 0.000 1.248 6 I HN 1.002 nan 8.210 nan 0.000 0.424 7 A N 7.762 130.608 122.820 0.044 0.000 2.413 7 A HA 0.862 5.182 4.320 0.000 0.000 0.307 7 A C -1.000 176.611 177.584 0.044 0.000 1.087 7 A CA -0.654 51.441 52.037 0.097 0.000 0.750 7 A CB 1.481 20.524 19.000 0.071 0.000 1.296 7 A HN 0.765 nan 8.150 nan 0.000 0.423 8 I N -1.023 119.573 120.570 0.043 0.000 2.934 8 I HA 0.902 5.072 4.170 0.000 0.000 0.306 8 I C -0.714 175.400 176.117 -0.004 0.000 1.110 8 I CA -0.977 60.297 61.300 -0.043 0.000 1.019 8 I CB 2.425 40.366 38.000 -0.099 0.000 1.227 8 I HN 0.952 nan 8.210 nan 0.000 0.434 9 H N 0.920 119.929 119.070 -0.102 0.000 2.928 9 H HA 0.793 5.350 4.556 0.000 0.000 0.371 9 H C -0.453 174.722 175.328 -0.255 0.000 1.186 9 H CA -0.814 55.152 56.048 -0.137 0.000 1.134 9 H CB 1.981 31.694 29.762 -0.082 0.000 1.824 9 H HN 0.824 nan 8.280 nan 0.000 0.554 10 G N 0.064 108.762 108.800 -0.169 0.000 3.969 10 G HA2 0.564 4.524 3.960 0.000 0.000 0.291 10 G HA3 0.564 4.524 3.960 0.000 0.000 0.291 10 G C 0.165 175.165 174.900 0.165 0.000 1.016 10 G CA -0.063 44.757 45.100 -0.467 0.000 0.819 10 G HN 1.247 nan 8.290 nan 0.000 0.493 11 G N -1.171 107.832 108.800 0.338 0.000 2.497 11 G HA2 0.500 4.461 3.960 0.000 0.000 0.686 11 G HA3 0.500 4.461 3.960 0.000 0.000 0.686 11 G C -0.518 174.419 174.900 0.061 0.000 1.288 11 G CA -0.304 44.948 45.100 0.253 0.000 0.899 11 G HN 1.384 nan 8.290 nan 0.000 0.608 12 A N -0.796 122.005 122.820 -0.032 0.000 2.430 12 A HA 1.269 5.590 4.320 0.000 0.000 0.300 12 A C 0.557 178.088 177.584 -0.088 0.000 1.124 12 A CA 0.327 52.287 52.037 -0.127 0.000 0.766 12 A CB 1.709 20.665 19.000 -0.073 0.000 1.328 12 A HN 2.864 nan 8.150 nan 0.000 0.424 13 G N -1.604 107.142 108.800 -0.091 0.000 2.315 13 G HA2 0.644 4.604 3.960 0.000 0.000 0.294 13 G HA3 0.644 4.604 3.960 0.000 0.000 0.294 13 G C -0.572 174.322 174.900 -0.011 0.000 1.300 13 G CA 0.119 45.197 45.100 -0.037 0.000 0.843 13 G HN 1.872 nan 8.290 nan 0.000 0.527 14 A N -0.456 122.371 122.820 0.012 0.000 2.371 14 A HA 0.688 5.008 4.320 0.000 0.000 0.257 14 A C 0.503 178.102 177.584 0.025 0.000 1.089 14 A CA -0.342 51.710 52.037 0.025 0.000 0.794 14 A CB 0.064 19.077 19.000 0.022 0.000 1.029 14 A HN 0.779 nan 8.150 nan 0.000 0.488 15 I N 1.732 122.321 120.570 0.033 0.000 2.533 15 I HA 0.051 4.221 4.170 0.000 0.000 0.284 15 I C 0.446 176.552 176.117 -0.018 0.000 1.109 15 I CA 0.472 61.787 61.300 0.024 0.000 1.412 15 I CB 1.036 38.985 38.000 -0.085 0.000 1.396 15 I HN 0.598 nan 8.210 nan 0.000 0.543 16 S N 5.646 121.359 115.700 0.022 0.000 2.809 16 S HA 0.182 4.652 4.470 0.000 0.000 0.248 16 S C 1.323 175.921 174.600 -0.005 0.000 1.071 16 S CA -0.657 57.546 58.200 0.006 0.000 1.059 16 S CB 0.123 63.343 63.200 0.035 0.000 0.923 16 S HN 0.622 nan 8.310 nan 0.000 0.516 17 R N 2.388 122.821 120.500 -0.112 0.000 2.103 17 R HA -0.146 4.194 4.340 0.000 0.000 0.242 17 R C 2.179 178.444 176.300 -0.059 0.000 1.142 17 R CA 1.792 57.813 56.100 -0.132 0.000 0.960 17 R CB -0.458 29.556 30.300 -0.477 0.000 0.858 17 R HN 0.453 nan 8.270 nan 0.000 0.439 18 A N 1.105 123.884 122.820 -0.068 0.000 2.024 18 A HA -0.255 4.066 4.320 0.000 0.000 0.220 18 A C 2.009 179.588 177.584 -0.009 0.000 1.164 18 A CA 1.752 53.767 52.037 -0.037 0.000 0.643 18 A CB -0.565 18.413 19.000 -0.036 0.000 0.806 18 A HN 0.737 nan 8.150 nan 0.000 0.451 19 Q N -1.703 118.097 119.800 0.001 0.000 2.424 19 Q HA 0.119 4.459 4.340 0.000 0.000 0.204 19 Q C 0.270 176.287 176.000 0.029 0.000 0.933 19 Q CA 0.091 55.903 55.803 0.016 0.000 0.929 19 Q CB -0.053 28.697 28.738 0.020 0.000 1.037 19 Q HN 0.440 nan 8.270 nan 0.000 0.511 20 M N 1.793 121.415 119.600 0.036 0.000 2.409 20 M HA 0.309 4.789 4.480 0.000 0.000 0.329 20 M C 0.097 176.428 176.300 0.052 0.000 1.180 20 M CA -0.522 54.811 55.300 0.054 0.000 1.053 20 M CB 1.513 34.162 32.600 0.082 0.000 1.586 20 M HN 0.170 nan 8.290 nan 0.000 0.461 21 S N 0.944 116.678 115.700 0.057 0.000 2.672 21 S HA 0.394 4.865 4.470 0.000 0.000 0.276 21 S C 0.827 175.469 174.600 0.069 0.000 1.207 21 S CA -0.806 57.426 58.200 0.054 0.000 1.002 21 S CB 1.225 64.454 63.200 0.048 0.000 0.998 21 S HN 0.661 nan 8.310 nan 0.000 0.542 22 L N 1.126 122.388 121.223 0.064 0.000 2.012 22 L HA -0.101 4.240 4.340 0.000 0.000 0.210 22 L C 2.580 179.495 176.870 0.074 0.000 1.073 22 L CA 1.936 56.819 54.840 0.073 0.000 0.748 22 L CB -1.216 40.879 42.059 0.059 0.000 0.891 22 L HN 0.766 nan 8.230 nan 0.000 0.431 23 Q N -0.433 119.404 119.800 0.062 0.000 2.135 23 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 23 Q C 2.220 178.267 176.000 0.078 0.000 0.981 23 Q CA 1.924 57.762 55.803 0.058 0.000 0.856 23 Q CB -0.374 28.390 28.738 0.044 0.000 0.902 23 Q HN 0.704 nan 8.270 nan 0.000 0.425 24 Q N 0.455 120.310 119.800 0.091 0.000 2.050 24 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 24 Q C 1.992 178.110 176.000 0.197 0.000 0.980 24 Q CA 1.260 57.143 55.803 0.134 0.000 0.840 24 Q CB -0.059 28.751 28.738 0.121 0.000 0.898 24 Q HN 0.477 nan 8.270 nan 0.000 0.424 25 E N 0.586 120.871 120.200 0.141 0.000 2.118 25 E HA -0.183 4.167 4.350 0.000 0.000 0.195 25 E C 2.000 178.695 176.600 0.158 0.000 0.992 25 E CA 0.863 57.343 56.400 0.132 0.000 0.804 25 E CB -0.098 29.668 29.700 0.111 0.000 0.741 25 E HN 0.311 nan 8.360 nan 0.000 0.458 26 L N 0.667 121.961 121.223 0.119 0.000 2.131 26 L HA -0.179 4.161 4.340 0.000 0.000 0.210 26 L C 2.436 179.359 176.870 0.089 0.000 1.092 26 L CA 0.778 55.672 54.840 0.090 0.000 0.759 26 L CB -0.402 41.694 42.059 0.062 0.000 0.903 26 L HN 0.114 nan 8.230 nan 0.000 0.435 27 R N -0.426 120.134 120.500 0.100 0.000 2.081 27 R HA -0.163 4.177 4.340 0.000 0.000 0.235 27 R C 2.107 178.401 176.300 -0.010 0.000 1.131 27 R CA 1.505 57.619 56.100 0.023 0.000 0.960 27 R CB -1.025 29.266 30.300 -0.015 0.000 0.856 27 R HN 0.388 nan 8.270 nan 0.000 0.436 28 Y N 0.647 120.930 120.300 -0.030 0.000 2.200 28 Y HA -0.103 4.448 4.550 0.000 0.000 0.290 28 Y C 2.474 178.407 175.900 0.055 0.000 1.137 28 Y CA 0.666 58.759 58.100 -0.011 0.000 1.163 28 Y CB -0.152 38.313 38.460 0.008 0.000 0.988 28 Y HN -0.111 nan 8.280 nan 0.000 0.518 29 I N 0.446 121.132 120.570 0.193 0.000 2.179 29 I HA -0.268 3.902 4.170 0.000 0.000 0.242 29 I C 2.026 178.186 176.117 0.070 0.000 1.088 29 I CA 1.646 63.014 61.300 0.113 0.000 1.357 29 I CB -1.167 36.878 38.000 0.075 0.000 1.051 29 I HN 0.358 nan 8.210 nan 0.000 0.409 30 E N 0.920 121.150 120.200 0.049 0.000 2.058 30 E HA -0.207 4.143 4.350 0.000 0.000 0.194 30 E C 2.340 178.947 176.600 0.012 0.000 0.997 30 E CA 1.562 57.972 56.400 0.017 0.000 0.801 30 E CB -0.176 29.526 29.700 0.002 0.000 0.746 30 E HN 0.505 nan 8.360 nan 0.000 0.450 31 A N 1.075 123.901 122.820 0.010 0.000 1.858 31 A HA -0.182 4.138 4.320 0.000 0.000 0.216 31 A C 2.217 179.846 177.584 0.075 0.000 1.190 31 A CA 1.207 53.257 52.037 0.021 0.000 0.617 31 A CB -0.748 18.233 19.000 -0.030 0.000 0.827 31 A HN 0.132 nan 8.150 nan 0.000 0.443 32 L N -0.815 120.472 121.223 0.108 0.000 2.012 32 L HA -0.189 4.152 4.340 0.000 0.000 0.210 32 L C 2.937 179.812 176.870 0.009 0.000 1.073 32 L CA 1.638 56.506 54.840 0.047 0.000 0.748 32 L CB -0.570 41.523 42.059 0.057 0.000 0.891 32 L HN 0.487 nan 8.230 nan 0.000 0.431 33 S N -0.449 115.257 115.700 0.010 0.000 2.359 33 S HA -0.226 4.244 4.470 0.000 0.000 0.224 33 S C 2.145 176.734 174.600 -0.017 0.000 1.035 33 S CA 1.360 59.552 58.200 -0.013 0.000 1.018 33 S CB -0.190 63.003 63.200 -0.012 0.000 0.876 33 S HN 0.445 nan 8.310 nan 0.000 0.448 34 A N 1.180 123.994 122.820 -0.009 0.000 1.908 34 A HA -0.053 4.267 4.320 0.000 0.000 0.218 34 A C 2.115 179.690 177.584 -0.015 0.000 1.181 34 A CA 1.684 53.713 52.037 -0.013 0.000 0.627 34 A CB -0.770 18.223 19.000 -0.012 0.000 0.818 34 A HN 0.639 nan 8.150 nan 0.000 0.445 35 I N -1.280 119.282 120.570 -0.013 0.000 2.202 35 I HA -0.169 4.001 4.170 0.000 0.000 0.242 35 I C 2.395 178.497 176.117 -0.026 0.000 1.091 35 I CA 1.113 62.401 61.300 -0.020 0.000 1.368 35 I CB -0.352 37.633 38.000 -0.025 0.000 1.058 35 I HN 0.224 nan 8.210 nan 0.000 0.410 36 V N 1.075 120.972 119.914 -0.029 0.000 2.343 36 V HA -0.296 3.824 4.120 0.000 0.000 0.247 36 V C 2.335 178.411 176.094 -0.029 0.000 1.051 36 V CA 2.144 64.426 62.300 -0.030 0.000 1.036 36 V CB -0.355 31.446 31.823 -0.036 0.000 0.654 36 V HN 0.436 nan 8.190 nan 0.000 0.451 37 E N -0.718 119.464 120.200 -0.030 0.000 2.085 37 E HA -0.210 4.140 4.350 0.000 0.000 0.194 37 E C 2.204 178.794 176.600 -0.017 0.000 0.994 37 E CA 1.863 58.248 56.400 -0.026 0.000 0.801 37 E CB -0.340 29.345 29.700 -0.024 0.000 0.743 37 E HN 0.597 nan 8.360 nan 0.000 0.453 38 T N 0.141 114.685 114.554 -0.016 0.000 2.720 38 T HA -0.150 4.200 4.350 0.000 0.000 0.268 38 T C 1.878 176.572 174.700 -0.011 0.000 1.037 38 T CA 1.296 63.389 62.100 -0.013 0.000 1.144 38 T CB -0.590 68.270 68.868 -0.013 0.000 0.864 38 T HN 0.402 nan 8.240 nan 0.000 0.444 39 G N 0.722 109.514 108.800 -0.013 0.000 2.418 39 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 39 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 39 G C 1.515 176.413 174.900 -0.003 0.000 1.158 39 G CA 0.631 45.725 45.100 -0.010 0.000 0.771 39 G HN 0.474 nan 8.290 nan 0.000 0.545 40 Q N -0.127 119.670 119.800 -0.004 0.000 2.061 40 Q HA -0.105 4.236 4.340 0.000 0.000 0.204 40 Q C 2.522 178.527 176.000 0.008 0.000 0.984 40 Q CA 1.513 57.318 55.803 0.004 0.000 0.846 40 Q CB -0.187 28.549 28.738 -0.002 0.000 0.902 40 Q HN 0.490 nan 8.270 nan 0.000 0.421 41 K N 0.576 120.977 120.400 0.002 0.000 2.032 41 K HA -0.190 4.130 4.320 0.000 0.000 0.209 41 K C 2.076 178.679 176.600 0.005 0.000 1.048 41 K CA 1.565 57.853 56.287 0.003 0.000 0.927 41 K CB -0.046 32.453 32.500 -0.002 0.000 0.712 41 K HN 0.157 nan 8.250 nan 0.000 0.441 42 M N 0.634 120.236 119.600 0.003 0.000 2.086 42 M HA -0.196 4.284 4.480 0.000 0.000 0.261 42 M C 2.186 178.492 176.300 0.009 0.000 1.067 42 M CA 1.536 56.838 55.300 0.004 0.000 1.116 42 M CB -0.285 32.315 32.600 0.001 0.000 1.348 42 M HN 0.162 nan 8.290 nan 0.000 0.407 43 L N -0.174 121.056 121.223 0.012 0.000 2.012 43 L HA -0.230 4.110 4.340 0.000 0.000 0.210 43 L C 2.297 179.182 176.870 0.024 0.000 1.073 43 L CA 1.485 56.337 54.840 0.020 0.000 0.748 43 L CB -0.674 41.401 42.059 0.026 0.000 0.891 43 L HN 0.338 nan 8.230 nan 0.000 0.431 44 E N 0.078 120.292 120.200 0.024 0.000 2.110 44 E HA -0.199 4.151 4.350 0.000 0.000 0.193 44 E C 1.999 178.610 176.600 0.018 0.000 0.988 44 E CA 1.119 57.534 56.400 0.024 0.000 0.804 44 E CB -0.191 29.522 29.700 0.022 0.000 0.745 44 E HN 0.494 nan 8.360 nan 0.000 0.458 45 A N 0.215 123.044 122.820 0.014 0.000 2.235 45 A HA 0.242 4.562 4.320 0.000 0.000 0.208 45 A C 1.630 179.221 177.584 0.011 0.000 1.172 45 A CA 0.761 52.804 52.037 0.010 0.000 0.786 45 A CB -0.458 18.546 19.000 0.007 0.000 0.804 45 A HN 0.335 nan 8.150 nan 0.000 0.479 46 G N -0.698 108.111 108.800 0.014 0.000 2.136 46 G HA2 -0.198 3.763 3.960 0.000 0.000 0.242 46 G HA3 -0.198 3.763 3.960 0.000 0.000 0.242 46 G C -0.167 174.740 174.900 0.012 0.000 0.989 46 G CA 0.197 45.306 45.100 0.014 0.000 0.682 46 G HN 0.491 nan 8.290 nan 0.000 0.522 47 E N 0.987 121.193 120.200 0.010 0.000 2.390 47 E HA 0.413 4.763 4.350 0.000 0.000 0.261 47 E C 1.119 177.724 176.600 0.008 0.000 1.076 47 E CA 0.435 56.839 56.400 0.007 0.000 0.905 47 E CB 1.084 30.787 29.700 0.005 0.000 0.984 47 E HN 0.704 nan 8.360 nan 0.000 0.427 48 S N 0.242 115.946 115.700 0.006 0.000 2.572 48 S HA 0.228 4.698 4.470 0.000 0.000 0.279 48 S C 1.206 175.808 174.600 0.003 0.000 1.341 48 S CA -0.137 58.066 58.200 0.005 0.000 1.043 48 S CB 1.369 64.571 63.200 0.003 0.000 0.887 48 S HN 0.552 nan 8.310 nan 0.000 0.516 49 A N 2.614 125.436 122.820 0.004 0.000 1.927 49 A HA -0.122 4.198 4.320 0.000 0.000 0.220 49 A C 2.029 179.610 177.584 -0.005 0.000 1.185 49 A CA 1.814 53.852 52.037 0.000 0.000 0.639 49 A CB -1.025 17.976 19.000 0.001 0.000 0.820 49 A HN 0.978 nan 8.150 nan 0.000 0.451 50 L N 0.034 121.253 121.223 -0.007 0.000 2.017 50 L HA -0.172 4.168 4.340 0.000 0.000 0.208 50 L C 1.675 178.541 176.870 -0.007 0.000 1.073 50 L CA 2.594 57.429 54.840 -0.009 0.000 0.745 50 L CB -0.779 41.275 42.059 -0.009 0.000 0.894 50 L HN 0.349 nan 8.230 nan 0.000 0.432 51 D N -1.047 119.351 120.400 -0.004 0.000 2.144 51 D HA -0.138 4.502 4.640 0.000 0.000 0.199 51 D C 2.347 178.644 176.300 -0.006 0.000 0.984 51 D CA 1.453 55.451 54.000 -0.003 0.000 0.834 51 D CB -0.188 40.612 40.800 -0.001 0.000 0.955 51 D HN 0.254 nan 8.370 nan 0.000 0.465 52 V N 1.098 121.009 119.914 -0.006 0.000 2.295 52 V HA -0.208 3.912 4.120 0.000 0.000 0.246 52 V C 2.718 178.803 176.094 -0.015 0.000 1.049 52 V CA 1.767 64.062 62.300 -0.008 0.000 1.024 52 V CB -0.592 31.229 31.823 -0.004 0.000 0.648 52 V HN 0.190 nan 8.190 nan 0.000 0.447 53 V N -2.432 117.473 119.914 -0.016 0.000 2.548 53 V HA -0.164 3.957 4.120 0.000 0.000 0.249 53 V C 2.174 178.252 176.094 -0.027 0.000 1.055 53 V CA 2.305 64.591 62.300 -0.024 0.000 1.065 53 V CB -1.266 30.544 31.823 -0.021 0.000 0.681 53 V HN 0.526 nan 8.190 nan 0.000 0.462 54 T N 0.820 115.363 114.554 -0.018 0.000 2.708 54 T HA -0.170 4.180 4.350 0.000 0.000 0.266 54 T C 1.842 176.532 174.700 -0.017 0.000 1.037 54 T CA 2.189 64.280 62.100 -0.015 0.000 1.146 54 T CB -0.309 68.555 68.868 -0.006 0.000 0.865 54 T HN 0.655 nan 8.240 nan 0.000 0.435 55 E N 1.474 121.666 120.200 -0.015 0.000 2.106 55 E HA 0.001 4.351 4.350 0.000 0.000 0.192 55 E C 2.147 178.733 176.600 -0.022 0.000 0.984 55 E CA 1.295 57.687 56.400 -0.014 0.000 0.806 55 E CB -0.532 29.161 29.700 -0.011 0.000 0.750 55 E HN 0.432 nan 8.360 nan 0.000 0.458 56 A N -0.073 122.729 122.820 -0.031 0.000 1.898 56 A HA -0.085 4.235 4.320 0.000 0.000 0.216 56 A C 2.485 180.033 177.584 -0.059 0.000 1.181 56 A CA 1.478 53.489 52.037 -0.044 0.000 0.620 56 A CB -0.675 18.295 19.000 -0.050 0.000 0.819 56 A HN 0.192 nan 8.150 nan 0.000 0.442 57 V N 0.075 119.951 119.914 -0.063 0.000 2.427 57 V HA -0.226 3.895 4.120 0.000 0.000 0.248 57 V C 2.619 178.685 176.094 -0.046 0.000 1.051 57 V CA 2.120 64.376 62.300 -0.074 0.000 1.048 57 V CB -0.801 30.978 31.823 -0.073 0.000 0.666 57 V HN 0.634 nan 8.190 nan 0.000 0.456 58 R N -0.126 120.357 120.500 -0.028 0.000 2.083 58 R HA -0.172 4.168 4.340 0.000 0.000 0.237 58 R C 2.269 178.564 176.300 -0.008 0.000 1.137 58 R CA 1.772 57.864 56.100 -0.012 0.000 0.951 58 R CB -0.301 29.996 30.300 -0.005 0.000 0.851 58 R HN 0.447 nan 8.270 nan 0.000 0.434 59 L N 0.485 121.700 121.223 -0.014 0.000 2.093 59 L HA -0.166 4.175 4.340 0.000 0.000 0.208 59 L C 2.393 179.267 176.870 0.006 0.000 1.085 59 L CA 0.907 55.742 54.840 -0.007 0.000 0.755 59 L CB -0.254 41.797 42.059 -0.012 0.000 0.904 59 L HN 0.266 nan 8.230 nan 0.000 0.435 60 L N -0.646 120.574 121.223 -0.007 0.000 2.093 60 L HA -0.173 4.167 4.340 0.000 0.000 0.208 60 L C 2.472 179.372 176.870 0.049 0.000 1.085 60 L CA 1.092 55.947 54.840 0.024 0.000 0.755 60 L CB -0.363 41.647 42.059 -0.082 0.000 0.904 60 L HN 0.256 nan 8.230 nan 0.000 0.435 61 E N -0.240 119.964 120.200 0.007 0.000 2.077 61 E HA -0.210 4.140 4.350 0.000 0.000 0.193 61 E C 2.098 178.710 176.600 0.020 0.000 0.989 61 E CA 0.968 57.371 56.400 0.005 0.000 0.800 61 E CB 0.045 29.741 29.700 -0.006 0.000 0.746 61 E HN 0.373 nan 8.360 nan 0.000 0.452 62 E N 0.289 120.499 120.200 0.017 0.000 2.153 62 E HA -0.125 4.226 4.350 0.000 0.000 0.194 62 E C 0.792 177.384 176.600 -0.014 0.000 0.988 62 E CA 0.310 56.715 56.400 0.008 0.000 0.811 62 E CB -0.494 29.206 29.700 0.000 0.000 0.746 62 E HN 0.167 nan 8.360 nan 0.000 0.466 63 C N 4.010 123.306 119.300 -0.006 0.000 2.624 63 C HA 0.125 4.586 4.460 0.000 0.000 0.397 63 C C -1.018 173.893 174.990 -0.131 0.000 1.331 63 C CA -1.663 57.317 59.018 -0.062 0.000 1.716 63 C CB 0.185 27.928 27.740 0.005 0.000 2.452 63 C HN 0.138 nan 8.230 nan 0.000 0.586 64 P HA -0.071 nan 4.420 nan 0.000 0.234 64 P C 1.226 178.359 177.300 -0.279 0.000 1.167 64 P CA 1.206 64.203 63.100 -0.170 0.000 0.763 64 P CB 0.018 31.639 31.700 -0.132 0.000 0.835 65 L N -2.171 118.714 121.223 -0.564 0.000 2.313 65 L HA 0.041 4.381 4.340 0.000 0.000 0.214 65 L C 0.729 177.109 176.870 -0.816 0.000 1.119 65 L CA 0.698 55.013 54.840 -0.875 0.000 0.809 65 L CB -0.502 40.563 42.059 -1.657 0.000 0.933 65 L HN -0.138 nan 8.230 nan 0.000 0.449 66 F N -0.949 118.913 119.950 -0.148 0.000 2.480 66 F HA 0.263 4.790 4.527 0.001 0.000 0.329 66 F C 0.669 176.438 175.800 -0.051 0.000 1.091 66 F CA -1.740 56.203 58.000 -0.095 0.000 0.972 66 F CB 0.442 39.371 39.000 -0.119 0.000 1.150 66 F HN -0.243 nan 8.300 nan 0.000 0.467 67 N N 2.349 121.158 118.700 0.182 0.000 2.744 67 N HA 0.426 5.167 4.740 0.000 0.000 0.290 67 N C -1.210 174.314 175.510 0.024 0.000 1.206 67 N CA 0.219 53.318 53.050 0.081 0.000 1.119 67 N CB -0.370 38.175 38.487 0.097 0.000 1.449 67 N HN 0.759 nan 8.380 nan 0.000 0.514 68 A N 0.626 123.433 122.820 -0.022 0.000 2.573 68 A HA 0.603 4.923 4.320 0.000 0.000 0.299 68 A C 0.704 178.220 177.584 -0.115 0.000 1.060 68 A CA -0.318 51.671 52.037 -0.080 0.000 0.736 68 A CB 0.380 19.354 19.000 -0.044 0.000 1.280 68 A HN 0.821 nan 8.150 nan 0.000 0.401 69 G N 1.324 109.984 108.800 -0.234 0.000 2.611 69 G HA2 -0.127 3.833 3.960 0.000 0.000 0.301 69 G HA3 -0.127 3.833 3.960 0.000 0.000 0.301 69 G C 0.289 175.160 174.900 -0.048 0.000 1.233 69 G CA 0.256 45.233 45.100 -0.205 0.000 0.993 69 G HN 1.612 nan 8.290 nan 0.000 0.553 70 I N 3.018 123.682 120.570 0.157 0.000 2.662 70 I HA 0.343 4.513 4.170 0.000 0.000 0.285 70 I C 1.787 177.899 176.117 -0.009 0.000 1.161 70 I CA 2.069 63.439 61.300 0.117 0.000 1.415 70 I CB -0.583 37.444 38.000 0.046 0.000 1.385 70 I HN 2.191 nan 8.210 nan 0.000 0.552 71 G N 4.664 113.436 108.800 -0.046 0.000 2.144 71 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 71 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 71 G C 0.492 175.347 174.900 -0.075 0.000 0.988 71 G CA -0.063 45.004 45.100 -0.056 0.000 0.659 71 G HN 1.039 nan 8.290 nan 0.000 0.522 72 A N 0.331 123.040 122.820 -0.186 0.000 2.540 72 A HA 0.612 4.932 4.320 0.000 0.000 0.239 72 A C 1.412 178.936 177.584 -0.099 0.000 1.061 72 A CA 0.471 52.384 52.037 -0.206 0.000 0.758 72 A CB 0.191 18.939 19.000 -0.419 0.000 0.991 72 A HN 1.987 nan 8.150 nan 0.000 0.502 73 V N 0.294 120.218 119.914 0.016 0.000 3.287 73 V HA 0.433 4.553 4.120 0.000 0.000 0.306 73 V C -0.016 176.138 176.094 0.099 0.000 1.103 73 V CA -0.139 62.233 62.300 0.120 0.000 1.159 73 V CB -0.283 31.616 31.823 0.127 0.000 1.036 73 V HN 0.520 nan 8.190 nan 0.000 0.487 74 F N 1.018 121.043 119.950 0.126 0.000 2.422 74 F HA 0.596 5.124 4.527 0.001 0.000 0.333 74 F C 1.080 176.876 175.800 -0.007 0.000 1.095 74 F CA -0.031 57.972 58.000 0.006 0.000 1.038 74 F CB 1.694 40.694 39.000 0.000 0.000 1.156 74 F HN 0.935 nan 8.300 nan 0.000 0.483 75 T N -0.895 113.742 114.554 0.139 0.000 2.754 75 T HA 0.176 4.526 4.350 0.000 0.000 0.286 75 T C 1.500 176.252 174.700 0.087 0.000 0.997 75 T CA -0.605 61.547 62.100 0.088 0.000 0.982 75 T CB 0.800 69.697 68.868 0.048 0.000 1.027 75 T HN 0.753 nan 8.240 nan 0.000 0.529 76 R N 0.118 120.648 120.500 0.051 0.000 2.154 76 R HA -0.169 4.171 4.340 0.000 0.000 0.248 76 R C 0.472 176.791 176.300 0.032 0.000 1.155 76 R CA 2.092 58.210 56.100 0.031 0.000 0.979 76 R CB -0.477 29.837 30.300 0.024 0.000 0.869 76 R HN 0.677 nan 8.270 nan 0.000 0.452 77 D N 0.380 120.807 120.400 0.045 0.000 2.342 77 D HA 0.026 4.667 4.640 0.000 0.000 0.221 77 D C -0.382 175.960 176.300 0.071 0.000 1.101 77 D CA 0.199 54.227 54.000 0.048 0.000 0.837 77 D CB 0.259 41.085 40.800 0.043 0.000 0.938 77 D HN 0.275 nan 8.370 nan 0.000 0.508 78 E N -0.001 120.262 120.200 0.105 0.000 2.476 78 E HA -0.172 4.178 4.350 0.000 0.000 0.251 78 E C 0.029 176.741 176.600 0.187 0.000 1.130 78 E CA 0.630 57.152 56.400 0.205 0.000 0.736 78 E CB -2.154 27.639 29.700 0.156 0.000 1.298 78 E HN 0.406 nan 8.360 nan 0.000 0.400 79 T N -2.294 112.292 114.554 0.053 0.000 2.949 79 T HA 0.529 4.879 4.350 0.000 0.000 0.287 79 T C -0.205 174.319 174.700 -0.293 0.000 1.034 79 T CA -0.912 61.143 62.100 -0.076 0.000 1.018 79 T CB 1.974 70.847 68.868 0.009 0.000 1.135 79 T HN 0.165 nan 8.240 nan 0.000 0.532 80 H N 0.683 119.750 119.070 -0.003 0.000 2.505 80 H HA 0.497 5.054 4.556 0.000 0.000 0.338 80 H C -0.684 174.592 175.328 -0.087 0.000 1.057 80 H CA -0.546 55.442 56.048 -0.099 0.000 1.202 80 H CB 1.454 31.140 29.762 -0.126 0.000 1.466 80 H HN 0.716 nan 8.280 nan 0.000 0.499 81 E N 3.784 123.989 120.200 0.009 0.000 2.216 81 E HA 0.373 4.723 4.350 0.000 0.000 0.260 81 E C -0.427 176.127 176.600 -0.078 0.000 0.880 81 E CA -0.470 55.914 56.400 -0.026 0.000 0.765 81 E CB 2.186 31.884 29.700 -0.004 0.000 1.174 81 E HN 0.341 nan 8.360 nan 0.000 0.417 82 L N 2.553 123.699 121.223 -0.128 0.000 2.334 82 L HA 0.601 4.942 4.340 0.000 0.000 0.272 82 L C -0.292 176.519 176.870 -0.098 0.000 1.020 82 L CA -0.963 53.776 54.840 -0.169 0.000 0.812 82 L CB 1.265 43.139 42.059 -0.308 0.000 1.264 82 L HN 0.444 nan 8.230 nan 0.000 0.439 83 D N 1.230 121.579 120.400 -0.085 0.000 2.756 83 D HA 0.745 5.385 4.640 0.000 0.000 0.226 83 D C -1.033 175.239 176.300 -0.047 0.000 1.186 83 D CA -0.313 53.656 54.000 -0.051 0.000 0.845 83 D CB 2.806 43.585 40.800 -0.035 0.000 1.610 83 D HN 0.639 nan 8.370 nan 0.000 0.465 84 A N 0.076 122.878 122.820 -0.030 0.000 2.612 84 A HA 0.688 5.008 4.320 0.000 0.000 0.293 84 A C -1.617 175.961 177.584 -0.009 0.000 1.075 84 A CA -0.639 51.385 52.037 -0.022 0.000 0.680 84 A CB 1.937 20.921 19.000 -0.027 0.000 1.279 84 A HN 0.674 nan 8.150 nan 0.000 0.411 85 C N 0.479 119.778 119.300 -0.003 0.000 2.985 85 C HA 0.865 5.325 4.460 0.000 0.000 0.314 85 C C -1.371 173.621 174.990 0.004 0.000 1.215 85 C CA -0.127 58.894 59.018 0.006 0.000 1.414 85 C CB 1.049 28.800 27.740 0.019 0.000 1.842 85 C HN 1.669 nan 8.230 nan 0.000 0.477 86 V N 6.602 126.518 119.914 0.002 0.000 2.888 86 V HA 0.804 4.924 4.120 0.000 0.000 0.309 86 V C -1.051 175.035 176.094 -0.014 0.000 1.114 86 V CA -0.389 61.908 62.300 -0.005 0.000 0.940 86 V CB 2.003 33.823 31.823 -0.005 0.000 1.021 86 V HN 1.034 nan 8.190 nan 0.000 0.426 87 M N 4.999 124.581 119.600 -0.030 0.000 2.324 87 M HA 0.542 5.023 4.480 0.000 0.000 0.288 87 M C -2.049 174.205 176.300 -0.076 0.000 1.097 87 M CA -0.455 54.808 55.300 -0.062 0.000 0.928 87 M CB 1.872 34.413 32.600 -0.099 0.000 1.648 87 M HN 0.768 nan 8.290 nan 0.000 0.460 88 D N 2.887 123.243 120.400 -0.073 0.000 2.329 88 D HA 0.391 5.031 4.640 0.000 0.000 0.232 88 D C 0.923 177.170 176.300 -0.088 0.000 1.088 88 D CA 0.034 53.997 54.000 -0.063 0.000 0.835 88 D CB 1.738 42.515 40.800 -0.039 0.000 1.078 88 D HN 0.819 nan 8.370 nan 0.000 0.495 89 G N 3.763 112.509 108.800 -0.091 0.000 2.534 89 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 89 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 89 G C 1.364 176.229 174.900 -0.058 0.000 1.128 89 G CA 0.161 45.200 45.100 -0.101 0.000 0.784 89 G HN 0.502 nan 8.290 nan 0.000 0.542 90 N N 0.631 119.308 118.700 -0.038 0.000 2.290 90 N HA -0.082 4.658 4.740 0.000 0.000 0.179 90 N C 2.253 177.751 175.510 -0.020 0.000 1.016 90 N CA 1.948 54.985 53.050 -0.022 0.000 0.871 90 N CB -0.064 38.415 38.487 -0.013 0.000 0.987 90 N HN 0.260 nan 8.380 nan 0.000 0.431 91 T N -2.780 111.759 114.554 -0.025 0.000 2.971 91 T HA 0.252 4.602 4.350 0.000 0.000 0.252 91 T C 0.956 175.642 174.700 -0.024 0.000 1.022 91 T CA 0.072 62.160 62.100 -0.019 0.000 0.980 91 T CB 0.006 68.864 68.868 -0.017 0.000 1.044 91 T HN 0.153 nan 8.240 nan 0.000 0.501 92 L N -0.555 120.642 121.223 -0.044 0.000 4.696 92 L HA -0.195 4.146 4.340 0.000 0.000 0.425 92 L C 0.161 177.006 176.870 -0.042 0.000 1.115 92 L CA 0.540 55.347 54.840 -0.056 0.000 0.996 92 L CB -1.833 40.214 42.059 -0.020 0.000 2.077 92 L HN 0.356 nan 8.230 nan 0.000 0.792 93 K N 0.662 121.040 120.400 -0.035 0.000 2.258 93 K HA 0.651 4.971 4.320 0.000 0.000 0.264 93 K C 0.351 176.932 176.600 -0.033 0.000 1.007 93 K CA 0.548 56.819 56.287 -0.027 0.000 0.941 93 K CB 1.113 33.601 32.500 -0.020 0.000 0.966 93 K HN 0.259 nan 8.250 nan 0.000 0.480 94 A N 0.546 123.354 122.820 -0.020 0.000 2.572 94 A HA 0.746 5.066 4.320 0.000 0.000 0.295 94 A C -1.018 176.561 177.584 -0.008 0.000 1.072 94 A CA -0.548 51.480 52.037 -0.016 0.000 0.691 94 A CB 2.114 21.108 19.000 -0.009 0.000 1.291 94 A HN 0.697 nan 8.150 nan 0.000 0.404 95 G N -0.576 108.222 108.800 -0.004 0.000 2.701 95 G HA2 0.834 4.794 3.960 0.000 0.000 0.300 95 G HA3 0.834 4.794 3.960 0.000 0.000 0.300 95 G C -0.832 174.066 174.900 -0.002 0.000 1.410 95 G CA 0.207 45.305 45.100 -0.003 0.000 1.014 95 G HN 1.942 nan 8.290 nan 0.000 0.509 96 A N 0.659 123.472 122.820 -0.011 0.000 2.520 96 A HA 0.860 5.180 4.320 0.000 0.000 0.298 96 A C -0.586 176.986 177.584 -0.021 0.000 1.051 96 A CA -0.436 51.595 52.037 -0.011 0.000 0.690 96 A CB 1.760 20.756 19.000 -0.007 0.000 1.281 96 A HN 2.155 nan 8.150 nan 0.000 0.402 97 V N -1.002 118.903 119.914 -0.015 0.000 2.680 97 V HA 1.003 5.123 4.120 0.000 0.000 0.309 97 V C -0.039 176.042 176.094 -0.021 0.000 1.052 97 V CA -0.320 61.968 62.300 -0.019 0.000 0.908 97 V CB 1.178 32.997 31.823 -0.006 0.000 1.001 97 V HN 2.115 nan 8.190 nan 0.000 0.431 98 A N 2.422 125.228 122.820 -0.023 0.000 2.414 98 A HA 0.889 5.209 4.320 0.000 0.000 0.306 98 A C 0.687 178.262 177.584 -0.016 0.000 1.054 98 A CA -0.218 51.806 52.037 -0.021 0.000 0.724 98 A CB 1.345 20.335 19.000 -0.017 0.000 1.267 98 A HN 2.753 nan 8.150 nan 0.000 0.418 99 G N 0.262 109.053 108.800 -0.016 0.000 2.182 99 G HA2 0.094 4.054 3.960 0.000 0.000 0.248 99 G HA3 0.094 4.054 3.960 0.000 0.000 0.248 99 G C 0.258 175.163 174.900 0.008 0.000 1.042 99 G CA 0.489 45.587 45.100 -0.004 0.000 0.775 99 G HN 2.241 nan 8.290 nan 0.000 0.501 100 V N -2.838 117.073 119.914 -0.005 0.000 2.539 100 V HA 0.913 5.033 4.120 0.000 0.000 0.292 100 V C 0.679 176.778 176.094 0.008 0.000 1.045 100 V CA 0.422 62.735 62.300 0.021 0.000 0.945 100 V CB 1.825 33.657 31.823 0.015 0.000 0.993 100 V HN 0.363 nan 8.190 nan 0.000 0.464 101 S N 1.252 116.984 115.700 0.053 0.000 2.649 101 S HA 0.297 4.768 4.470 0.000 0.000 0.246 101 S C 0.770 175.317 174.600 -0.089 0.000 1.057 101 S CA -0.044 58.138 58.200 -0.030 0.000 1.051 101 S CB -0.039 63.083 63.200 -0.131 0.000 1.018 101 S HN 0.943 nan 8.310 nan 0.000 0.569 102 H N 0.663 119.896 119.070 0.272 0.000 2.567 102 H HA 0.443 5.000 4.556 0.000 0.000 0.267 102 H C -0.727 174.804 175.328 0.339 0.000 1.148 102 H CA 0.026 56.259 56.048 0.308 0.000 1.031 102 H CB 0.489 30.472 29.762 0.369 0.000 1.691 102 H HN 0.201 nan 8.280 nan 0.000 0.588 103 L N 0.801 122.245 121.223 0.368 0.000 2.381 103 L HA 0.380 4.720 4.340 0.000 0.000 0.274 103 L C 1.630 178.709 176.870 0.350 0.000 0.988 103 L CA -0.488 54.532 54.840 0.299 0.000 0.824 103 L CB 2.962 45.127 42.059 0.176 0.000 1.263 103 L HN -0.014 nan 8.230 nan 0.000 0.410 104 R N 2.134 122.801 120.500 0.278 0.000 2.081 104 R HA -0.047 4.293 4.340 0.000 0.000 0.235 104 R C -0.108 176.350 176.300 0.264 0.000 1.131 104 R CA 1.401 57.684 56.100 0.306 0.000 0.960 104 R CB 0.201 30.575 30.300 0.125 0.000 0.856 104 R HN 0.668 nan 8.270 nan 0.000 0.436 105 N N 0.203 118.988 118.700 0.142 0.000 2.776 105 N HA 0.182 4.922 4.740 0.000 0.000 0.245 105 N C -2.318 173.217 175.510 0.042 0.000 1.121 105 N CA -1.348 51.746 53.050 0.073 0.000 0.852 105 N CB 2.011 40.530 38.487 0.054 0.000 1.142 105 N HN -0.008 nan 8.380 nan 0.000 0.514 106 P HA -0.216 nan 4.420 nan 0.000 0.216 106 P C 1.513 178.813 177.300 0.001 0.000 1.150 106 P CA 0.655 63.751 63.100 -0.008 0.000 0.843 106 P CB 0.442 32.109 31.700 -0.056 0.000 0.787 107 V N -0.690 119.221 119.914 -0.005 0.000 2.490 107 V HA -0.196 3.924 4.120 0.000 0.000 0.250 107 V C 2.069 178.171 176.094 0.013 0.000 1.061 107 V CA 1.564 63.863 62.300 -0.003 0.000 1.064 107 V CB -0.985 30.829 31.823 -0.014 0.000 0.670 107 V HN 0.017 nan 8.190 nan 0.000 0.461 108 L N -0.187 121.049 121.223 0.021 0.000 2.156 108 L HA -0.039 4.302 4.340 0.000 0.000 0.208 108 L C 2.732 179.629 176.870 0.046 0.000 1.095 108 L CA 1.369 56.227 54.840 0.030 0.000 0.770 108 L CB -0.846 41.232 42.059 0.032 0.000 0.914 108 L HN 0.416 nan 8.230 nan 0.000 0.439 109 A N 0.281 123.132 122.820 0.051 0.000 1.898 109 A HA -0.101 4.220 4.320 0.000 0.000 0.216 109 A C 2.590 180.229 177.584 0.093 0.000 1.181 109 A CA 1.473 53.557 52.037 0.078 0.000 0.620 109 A CB -0.643 18.395 19.000 0.063 0.000 0.819 109 A HN 0.354 nan 8.150 nan 0.000 0.442 110 A N 0.068 122.919 122.820 0.051 0.000 1.892 110 A HA -0.259 4.062 4.320 0.000 0.000 0.218 110 A C 2.206 179.817 177.584 0.046 0.000 1.188 110 A CA 2.362 54.420 52.037 0.036 0.000 0.631 110 A CB -0.506 18.503 19.000 0.014 0.000 0.822 110 A HN 0.510 nan 8.150 nan 0.000 0.447 111 R N -1.060 119.466 120.500 0.045 0.000 2.120 111 R HA -0.061 4.279 4.340 0.000 0.000 0.234 111 R C 1.853 178.195 176.300 0.071 0.000 1.123 111 R CA 1.298 57.424 56.100 0.042 0.000 0.975 111 R CB -0.550 29.768 30.300 0.029 0.000 0.866 111 R HN 0.401 nan 8.270 nan 0.000 0.446 112 L N -0.342 120.947 121.223 0.109 0.000 2.046 112 L HA -0.103 4.238 4.340 0.000 0.000 0.208 112 L C 2.065 179.117 176.870 0.303 0.000 1.077 112 L CA 1.406 56.356 54.840 0.183 0.000 0.747 112 L CB -0.451 41.723 42.059 0.191 0.000 0.896 112 L HN 0.047 nan 8.230 nan 0.000 0.432 113 V N -0.757 119.297 119.914 0.234 0.000 2.332 113 V HA -0.368 3.752 4.120 0.000 0.000 0.248 113 V C 2.512 178.620 176.094 0.022 0.000 1.055 113 V CA 2.191 64.510 62.300 0.032 0.000 1.038 113 V CB -0.568 31.213 31.823 -0.070 0.000 0.651 113 V HN 0.526 nan 8.190 nan 0.000 0.450 114 M N -0.299 119.324 119.600 0.038 0.000 2.077 114 M HA -0.190 4.290 4.480 0.000 0.000 0.261 114 M C 2.156 178.473 176.300 0.027 0.000 1.070 114 M CA 2.044 57.354 55.300 0.018 0.000 1.125 114 M CB -0.074 32.534 32.600 0.013 0.000 1.339 114 M HN 0.333 nan 8.290 nan 0.000 0.409 115 E N -0.779 119.452 120.200 0.053 0.000 2.250 115 E HA -0.074 4.276 4.350 0.000 0.000 0.192 115 E C 0.875 177.514 176.600 0.067 0.000 0.986 115 E CA 0.600 57.028 56.400 0.046 0.000 0.849 115 E CB 0.347 30.070 29.700 0.039 0.000 0.797 115 E HN 0.629 nan 8.360 nan 0.000 0.482 116 Q N 0.206 120.086 119.800 0.134 0.000 2.135 116 Q HA 0.157 4.497 4.340 0.000 0.000 0.231 116 Q C -0.516 175.646 176.000 0.270 0.000 0.817 116 Q CA -0.200 55.702 55.803 0.165 0.000 1.073 116 Q CB 1.461 30.278 28.738 0.132 0.000 1.176 116 Q HN 0.014 nan 8.270 nan 0.000 0.478 117 S N -0.687 115.100 115.700 0.145 0.000 2.579 117 S HA 0.501 4.972 4.470 0.000 0.000 0.272 117 S C -2.579 171.929 174.600 -0.152 0.000 1.141 117 S CA -1.202 56.995 58.200 -0.004 0.000 0.843 117 S CB 1.903 64.985 63.200 -0.197 0.000 1.122 117 S HN -0.129 nan 8.310 nan 0.000 0.468 118 P HA 0.220 nan 4.420 nan 0.000 0.253 118 P C -0.391 176.642 177.300 -0.446 0.000 1.281 118 P CA 0.348 63.218 63.100 -0.383 0.000 0.792 118 P CB -0.355 31.098 31.700 -0.412 0.000 1.193 119 H N -1.407 117.605 119.070 -0.096 0.000 2.676 119 H HA 0.292 4.849 4.556 0.001 0.000 0.352 119 H C 1.081 176.348 175.328 -0.101 0.000 1.193 119 H CA -0.715 55.266 56.048 -0.113 0.000 1.243 119 H CB 1.922 31.579 29.762 -0.174 0.000 1.751 119 H HN -0.339 nan 8.280 nan 0.000 0.567 120 V N 0.044 119.995 119.914 0.063 0.000 3.212 120 V HA 0.155 4.275 4.120 0.000 0.000 0.244 120 V C 0.589 176.671 176.094 -0.020 0.000 1.151 120 V CA 0.686 62.990 62.300 0.007 0.000 1.119 120 V CB 0.449 32.276 31.823 0.007 0.000 0.838 120 V HN 0.560 nan 8.190 nan 0.000 0.470 121 M N 0.390 119.966 119.600 -0.041 0.000 2.378 121 M HA 0.597 5.077 4.480 0.000 0.000 0.289 121 M C -2.006 174.226 176.300 -0.114 0.000 1.136 121 M CA -0.208 55.053 55.300 -0.065 0.000 0.917 121 M CB 2.313 34.885 32.600 -0.047 0.000 1.669 121 M HN 0.079 nan 8.290 nan 0.000 0.461 122 M N 6.155 125.688 119.600 -0.112 0.000 2.457 122 M HA 0.608 5.088 4.480 0.000 0.000 0.300 122 M C -0.983 175.271 176.300 -0.076 0.000 1.141 122 M CA -0.833 54.389 55.300 -0.130 0.000 0.901 122 M CB 2.603 35.091 32.600 -0.187 0.000 1.687 122 M HN 0.738 nan 8.290 nan 0.000 0.449 123 I N -1.158 119.373 120.570 -0.065 0.000 2.740 123 I HA 0.991 5.161 4.170 0.000 0.000 0.303 123 I C 0.551 176.655 176.117 -0.021 0.000 1.044 123 I CA -0.424 60.854 61.300 -0.037 0.000 1.064 123 I CB 1.784 39.765 38.000 -0.031 0.000 1.249 123 I HN 0.845 nan 8.210 nan 0.000 0.433 124 G N 3.603 112.400 108.800 -0.004 0.000 2.582 124 G HA2 -0.356 3.605 3.960 0.000 0.000 0.288 124 G HA3 -0.356 3.605 3.960 0.000 0.000 0.288 124 G C 0.593 175.506 174.900 0.023 0.000 1.247 124 G CA 0.936 46.047 45.100 0.019 0.000 0.972 124 G HN 1.007 nan 8.290 nan 0.000 0.557 125 E N 0.538 120.762 120.200 0.040 0.000 2.153 125 E HA -0.053 4.297 4.350 0.000 0.000 0.194 125 E C 2.711 179.316 176.600 0.008 0.000 0.988 125 E CA 1.553 57.979 56.400 0.044 0.000 0.811 125 E CB -0.835 28.903 29.700 0.062 0.000 0.746 125 E HN 0.705 nan 8.360 nan 0.000 0.466 126 G N 0.830 109.633 108.800 0.005 0.000 2.446 126 G HA2 -0.306 3.655 3.960 0.000 0.000 0.217 126 G HA3 -0.306 3.655 3.960 0.000 0.000 0.217 126 G C 1.631 176.534 174.900 0.005 0.000 1.168 126 G CA 0.989 46.091 45.100 0.003 0.000 0.771 126 G HN 0.403 nan 8.290 nan 0.000 0.551 127 A N 0.766 123.576 122.820 -0.017 0.000 1.902 127 A HA -0.027 4.293 4.320 0.000 0.000 0.217 127 A C 2.171 179.728 177.584 -0.045 0.000 1.181 127 A CA 2.014 54.052 52.037 0.001 0.000 0.623 127 A CB -0.414 18.574 19.000 -0.020 0.000 0.818 127 A HN 0.468 nan 8.150 nan 0.000 0.443 128 E N -0.121 119.975 120.200 -0.174 0.000 2.031 128 E HA -0.185 4.165 4.350 0.000 0.000 0.193 128 E C 1.894 177.928 176.600 -0.944 0.000 0.994 128 E CA 1.209 57.273 56.400 -0.560 0.000 0.800 128 E CB -0.210 29.282 29.700 -0.348 0.000 0.752 128 E HN 0.531 nan 8.360 nan 0.000 0.447 129 N N 0.529 119.001 118.700 -0.381 0.000 2.104 129 N HA -0.186 4.554 4.740 0.000 0.000 0.190 129 N C 1.623 177.095 175.510 -0.064 0.000 1.024 129 N CA 0.959 53.938 53.050 -0.118 0.000 0.853 129 N CB -0.441 38.078 38.487 0.054 0.000 1.008 129 N HN 0.159 nan 8.380 nan 0.000 0.424 130 F N 1.469 121.330 119.950 -0.148 0.000 2.102 130 F HA -0.068 4.459 4.527 0.000 0.000 0.298 130 F C 2.161 177.909 175.800 -0.086 0.000 1.105 130 F CA 1.500 59.456 58.000 -0.074 0.000 1.239 130 F CB -0.461 38.511 39.000 -0.046 0.000 0.991 130 F HN 0.028 nan 8.300 nan 0.000 0.474 131 A N 0.536 123.183 122.820 -0.288 0.000 1.908 131 A HA -0.160 4.161 4.320 0.000 0.000 0.218 131 A C 2.048 179.520 177.584 -0.186 0.000 1.181 131 A CA 1.855 53.695 52.037 -0.327 0.000 0.627 131 A CB -1.499 17.395 19.000 -0.177 0.000 0.818 131 A HN 0.455 nan 8.150 nan 0.000 0.445 132 F N 0.211 120.112 119.950 -0.082 0.000 2.134 132 F HA -0.057 4.471 4.527 0.001 0.000 0.299 132 F C 2.817 178.556 175.800 -0.101 0.000 1.097 132 F CA 0.319 58.280 58.000 -0.065 0.000 1.264 132 F CB -1.284 37.699 39.000 -0.029 0.000 1.001 132 F HN 0.260 nan 8.300 nan 0.000 0.479 133 A N -0.048 122.792 122.820 0.033 0.000 2.019 133 A HA -0.144 4.176 4.320 0.000 0.000 0.219 133 A C 2.022 179.531 177.584 -0.126 0.000 1.164 133 A CA 1.109 53.120 52.037 -0.043 0.000 0.644 133 A CB -0.457 18.508 19.000 -0.059 0.000 0.805 133 A HN 0.142 nan 8.150 nan 0.000 0.449 134 R N -0.909 119.445 120.500 -0.244 0.000 2.363 134 R HA 0.172 4.512 4.340 0.000 0.000 0.236 134 R C 1.171 177.414 176.300 -0.095 0.000 0.966 134 R CA 0.567 56.537 56.100 -0.217 0.000 1.100 134 R CB -0.941 29.141 30.300 -0.363 0.000 1.125 134 R HN 0.817 nan 8.270 nan 0.000 0.514 135 G N 1.224 110.004 108.800 -0.033 0.000 2.143 135 G HA2 -0.322 3.638 3.960 0.000 0.000 0.249 135 G HA3 -0.322 3.638 3.960 0.000 0.000 0.249 135 G C 0.165 175.084 174.900 0.032 0.000 0.981 135 G CA 0.397 45.498 45.100 0.002 0.000 0.665 135 G HN 0.385 nan 8.290 nan 0.000 0.528 136 M N 1.152 120.791 119.600 0.064 0.000 2.217 136 M HA 0.417 4.897 4.480 0.000 0.000 0.354 136 M C 0.726 177.146 176.300 0.200 0.000 1.225 136 M CA -0.311 55.054 55.300 0.109 0.000 1.137 136 M CB 0.510 33.166 32.600 0.093 0.000 1.576 136 M HN 0.293 nan 8.290 nan 0.000 0.461 137 E N 4.046 124.323 120.200 0.128 0.000 2.414 137 E HA 0.009 4.359 4.350 0.000 0.000 0.263 137 E C -0.644 176.039 176.600 0.138 0.000 1.000 137 E CA -0.083 56.364 56.400 0.078 0.000 0.914 137 E CB 0.704 30.426 29.700 0.036 0.000 0.948 137 E HN 0.595 nan 8.360 nan 0.000 0.444 138 R N 3.708 124.162 120.500 -0.076 0.000 2.265 138 R HA 0.245 4.586 4.340 0.000 0.000 0.314 138 R C -0.496 175.807 176.300 0.005 0.000 1.053 138 R CA -0.521 55.516 56.100 -0.106 0.000 0.931 138 R CB 0.690 30.579 30.300 -0.684 0.000 1.024 138 R HN 0.391 nan 8.270 nan 0.000 0.457 139 V N 0.734 120.727 119.914 0.132 0.000 3.019 139 V HA 0.581 4.701 4.120 0.000 0.000 0.317 139 V C -0.326 175.849 176.094 0.135 0.000 1.094 139 V CA -0.952 61.380 62.300 0.054 0.000 1.000 139 V CB 1.802 33.601 31.823 -0.039 0.000 1.060 139 V HN 0.760 nan 8.190 nan 0.000 0.443 140 S N 1.953 117.666 115.700 0.022 0.000 2.525 140 S HA 0.524 4.995 4.470 0.000 0.000 0.278 140 S C -1.316 173.208 174.600 -0.128 0.000 1.234 140 S CA -1.203 57.021 58.200 0.039 0.000 1.058 140 S CB 1.309 64.520 63.200 0.019 0.000 0.983 140 S HN 0.811 nan 8.310 nan 0.000 0.495 141 P HA -0.124 nan 4.420 nan 0.000 0.225 141 P C 1.115 178.419 177.300 0.006 0.000 1.148 141 P CA 0.840 63.937 63.100 -0.005 0.000 0.779 141 P CB -0.190 31.607 31.700 0.161 0.000 0.780 142 E N 1.377 121.572 120.200 -0.008 0.000 2.219 142 E HA -0.204 4.146 4.350 0.000 0.000 0.198 142 E C 1.966 178.497 176.600 -0.115 0.000 0.998 142 E CA 1.169 57.578 56.400 0.014 0.000 0.818 142 E CB -1.263 28.441 29.700 0.008 0.000 0.741 142 E HN 0.368 nan 8.360 nan 0.000 0.477 143 I N -1.801 118.572 120.570 -0.328 0.000 2.423 143 I HA -0.189 3.981 4.170 0.000 0.000 0.254 143 I C 1.506 177.366 176.117 -0.429 0.000 1.151 143 I CA 1.103 62.155 61.300 -0.413 0.000 1.421 143 I CB -0.440 37.250 38.000 -0.517 0.000 1.079 143 I HN -0.132 nan 8.210 nan 0.000 0.431 144 F N 1.612 121.423 119.950 -0.233 0.000 2.615 144 F HA 0.178 4.705 4.527 0.000 0.000 0.297 144 F C 1.592 177.122 175.800 -0.451 0.000 1.124 144 F CA -0.187 57.548 58.000 -0.442 0.000 1.451 144 F CB -0.931 37.592 39.000 -0.795 0.000 1.103 144 F HN -0.079 nan 8.300 nan 0.000 0.569 145 S N 0.674 116.328 115.700 -0.077 0.000 2.533 145 S HA 0.366 4.836 4.470 0.000 0.000 0.282 145 S C 0.498 175.205 174.600 0.178 0.000 1.304 145 S CA -0.240 58.063 58.200 0.172 0.000 1.063 145 S CB 0.371 63.830 63.200 0.432 0.000 0.881 145 S HN 0.353 nan 8.310 nan 0.000 0.493 146 T N -1.370 113.360 114.554 0.294 0.000 2.903 146 T HA 0.459 4.809 4.350 0.000 0.000 0.299 146 T C 1.048 175.932 174.700 0.307 0.000 1.093 146 T CA -0.472 61.759 62.100 0.217 0.000 1.002 146 T CB 1.607 70.549 68.868 0.123 0.000 1.127 146 T HN 0.346 nan 8.240 nan 0.000 0.488 147 S N 0.974 116.786 115.700 0.186 0.000 2.368 147 S HA -0.125 4.345 4.470 0.000 0.000 0.225 147 S C 1.916 176.634 174.600 0.196 0.000 1.030 147 S CA 1.342 59.648 58.200 0.177 0.000 0.999 147 S CB -0.828 62.432 63.200 0.100 0.000 0.844 147 S HN 0.674 nan 8.310 nan 0.000 0.459 148 L N 1.976 123.296 121.223 0.162 0.000 2.012 148 L HA -0.013 4.327 4.340 0.000 0.000 0.210 148 L C 2.532 179.516 176.870 0.191 0.000 1.073 148 L CA 1.831 56.758 54.840 0.146 0.000 0.748 148 L CB -0.640 41.488 42.059 0.115 0.000 0.891 148 L HN 0.201 nan 8.230 nan 0.000 0.431 149 R N -1.635 119.037 120.500 0.288 0.000 2.119 149 R HA -0.115 4.225 4.340 0.000 0.000 0.222 149 R C 2.151 178.704 176.300 0.422 0.000 1.088 149 R CA 1.214 57.546 56.100 0.387 0.000 0.984 149 R CB -1.205 29.364 30.300 0.449 0.000 0.884 149 R HN 0.467 nan 8.270 nan 0.000 0.447 150 Y N 2.444 122.864 120.300 0.199 0.000 2.200 150 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 150 Y C 2.084 177.897 175.900 -0.146 0.000 1.137 150 Y CA 1.445 59.369 58.100 -0.293 0.000 1.163 150 Y CB 0.127 38.396 38.460 -0.320 0.000 0.988 150 Y HN -0.041 nan 8.280 nan 0.000 0.518 151 E N 0.179 120.379 120.200 0.001 0.000 2.106 151 E HA -0.224 4.126 4.350 0.000 0.000 0.192 151 E C 2.062 178.616 176.600 -0.077 0.000 0.984 151 E CA 1.343 57.709 56.400 -0.057 0.000 0.806 151 E CB -0.292 29.429 29.700 0.036 0.000 0.750 151 E HN 0.682 nan 8.360 nan 0.000 0.458 152 Q N 0.196 119.991 119.800 -0.008 0.000 2.124 152 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 152 Q C 2.291 178.262 176.000 -0.049 0.000 0.977 152 Q CA 0.862 56.669 55.803 0.007 0.000 0.850 152 Q CB -0.170 28.614 28.738 0.077 0.000 0.901 152 Q HN 0.132 nan 8.270 nan 0.000 0.429 153 L N 0.333 121.483 121.223 -0.121 0.000 2.017 153 L HA -0.181 4.159 4.340 0.000 0.000 0.208 153 L C 1.860 178.579 176.870 -0.253 0.000 1.073 153 L CA 1.489 56.212 54.840 -0.194 0.000 0.745 153 L CB -0.447 41.416 42.059 -0.327 0.000 0.894 153 L HN 0.140 nan 8.230 nan 0.000 0.432 154 L N 0.017 121.020 121.223 -0.366 0.000 2.042 154 L HA -0.151 4.189 4.340 0.000 0.000 0.210 154 L C 2.722 179.506 176.870 -0.144 0.000 1.076 154 L CA 2.050 56.724 54.840 -0.278 0.000 0.749 154 L CB -1.745 40.141 42.059 -0.289 0.000 0.893 154 L HN 0.377 nan 8.230 nan 0.000 0.432 155 A N -0.777 121.979 122.820 -0.106 0.000 1.902 155 A HA -0.150 4.170 4.320 0.000 0.000 0.217 155 A C 2.498 180.055 177.584 -0.045 0.000 1.181 155 A CA 1.812 53.815 52.037 -0.056 0.000 0.623 155 A CB -0.952 18.030 19.000 -0.031 0.000 0.818 155 A HN 0.394 nan 8.150 nan 0.000 0.443 156 A N -0.265 122.527 122.820 -0.046 0.000 1.940 156 A HA -0.204 4.116 4.320 0.000 0.000 0.219 156 A C 2.242 179.804 177.584 -0.037 0.000 1.176 156 A CA 1.717 53.736 52.037 -0.031 0.000 0.631 156 A CB -0.448 18.539 19.000 -0.022 0.000 0.814 156 A HN 0.568 nan 8.150 nan 0.000 0.446 157 R N -0.309 120.155 120.500 -0.060 0.000 2.148 157 R HA 0.042 4.382 4.340 0.000 0.000 0.223 157 R C 0.427 176.703 176.300 -0.042 0.000 1.088 157 R CA 0.524 56.592 56.100 -0.054 0.000 0.985 157 R CB -0.097 30.155 30.300 -0.079 0.000 0.880 157 R HN 0.390 nan 8.270 nan 0.000 0.451 158 K N 1.478 121.852 120.400 -0.043 0.000 2.319 158 K HA 0.014 4.334 4.320 0.000 0.000 0.265 158 K C -0.350 176.238 176.600 -0.020 0.000 1.000 158 K CA 0.344 56.612 56.287 -0.030 0.000 0.943 158 K CB 0.572 33.053 32.500 -0.030 0.000 0.950 158 K HN 0.077 nan 8.250 nan 0.000 0.485 159 E N 1.202 121.393 120.200 -0.015 0.000 2.044 159 E HA 0.289 4.640 4.350 0.000 0.000 0.282 159 E C 0.071 176.666 176.600 -0.007 0.000 1.031 159 E CA -0.462 55.932 56.400 -0.010 0.000 0.824 159 E CB 0.962 30.657 29.700 -0.008 0.000 1.076 159 E HN 0.784 nan 8.360 nan 0.000 0.395 160 G N 1.792 110.588 108.800 -0.006 0.000 2.316 160 G HA2 0.164 4.124 3.960 0.000 0.000 0.349 160 G HA3 0.164 4.124 3.960 0.000 0.000 0.349 160 G C -0.763 174.136 174.900 -0.003 0.000 1.274 160 G CA -0.557 44.541 45.100 -0.003 0.000 1.018 160 G HN 0.605 nan 8.290 nan 0.000 0.486 169 A N -0.871 121.999 122.820 0.084 0.000 2.479 169 A HA 0.907 5.227 4.320 0.000 0.000 0.296 169 A C -2.179 175.401 177.584 -0.007 0.000 1.121 169 A CA -1.177 50.889 52.037 0.048 0.000 0.743 169 A CB 1.458 20.554 19.000 0.160 0.000 1.323 169 A HN 0.298 nan 8.150 nan 0.000 0.415 170 P HA -0.012 nan 4.420 nan 0.000 0.216 170 P C -0.166 177.194 177.300 0.100 0.000 1.150 170 P CA 1.092 64.194 63.100 0.003 0.000 0.837 170 P CB 0.059 31.653 31.700 -0.176 0.000 0.786 171 L N -0.666 120.558 121.223 0.003 0.000 2.334 171 L HA 0.381 4.722 4.340 0.000 0.000 0.276 171 L C 0.106 176.999 176.870 0.038 0.000 1.014 171 L CA -1.046 53.757 54.840 -0.062 0.000 0.815 171 L CB 1.308 43.122 42.059 -0.408 0.000 1.268 171 L HN -0.235 nan 8.230 nan 0.000 0.428 172 D N 1.717 122.135 120.400 0.030 0.000 2.380 172 D HA 0.096 4.737 4.640 0.000 0.000 0.230 172 D C 0.630 176.958 176.300 0.046 0.000 1.154 172 D CA -0.111 53.919 54.000 0.050 0.000 0.859 172 D CB 0.988 41.811 40.800 0.038 0.000 1.045 172 D HN 0.493 nan 8.370 nan 0.000 0.495 173 E N 3.073 123.319 120.200 0.076 0.000 2.516 173 E HA -0.088 4.262 4.350 0.000 0.000 0.199 173 E C 0.727 177.362 176.600 0.058 0.000 1.069 173 E CA 0.010 56.455 56.400 0.074 0.000 0.876 173 E CB 0.170 29.942 29.700 0.120 0.000 0.843 173 E HN 0.390 nan 8.360 nan 0.000 0.530 174 K N -0.477 119.955 120.400 0.053 0.000 1.844 174 K HA -0.342 3.978 4.320 0.000 0.000 0.160 174 K C 1.192 177.821 176.600 0.049 0.000 1.448 174 K CA 1.808 58.121 56.287 0.045 0.000 0.446 174 K CB -1.233 31.290 32.500 0.038 0.000 0.635 174 K HN 0.180 nan 8.250 nan 0.000 0.848 175 Q N 0.842 120.668 119.800 0.043 0.000 2.259 175 Q HA 0.111 4.452 4.340 0.000 0.000 0.201 175 Q C 1.723 177.751 176.000 0.046 0.000 0.938 175 Q CA 0.956 56.786 55.803 0.045 0.000 0.872 175 Q CB 0.253 29.013 28.738 0.036 0.000 0.971 175 Q HN 0.335 nan 8.270 nan 0.000 0.494 176 K N -0.609 119.813 120.400 0.036 0.000 2.391 176 K HA 0.248 4.568 4.320 0.000 0.000 0.197 176 K C 1.398 178.000 176.600 0.004 0.000 1.087 176 K CA 0.042 56.341 56.287 0.020 0.000 1.012 176 K CB 0.616 33.124 32.500 0.013 0.000 0.925 176 K HN 0.116 nan 8.250 nan 0.000 0.547 177 M N 1.106 120.716 119.600 0.016 0.000 2.561 177 M HA 0.080 4.560 4.480 0.000 0.000 0.238 177 M C 0.779 177.091 176.300 0.020 0.000 1.131 177 M CA 0.080 55.375 55.300 -0.008 0.000 1.046 177 M CB 0.485 33.087 32.600 0.004 0.000 1.532 177 M HN -0.001 nan 8.290 nan 0.000 0.497 178 G N 0.981 109.823 108.800 0.069 0.000 2.339 178 G HA2 0.630 4.591 3.960 0.000 0.000 0.287 178 G HA3 0.630 4.591 3.960 0.000 0.000 0.287 178 G C -0.637 174.320 174.900 0.094 0.000 1.163 178 G CA -0.204 44.975 45.100 0.133 0.000 0.872 178 G HN 0.388 nan 8.290 nan 0.000 0.464 179 A N 1.080 123.980 122.820 0.133 0.000 2.493 179 A HA 0.872 5.192 4.320 0.000 0.000 0.300 179 A C -0.712 176.952 177.584 0.133 0.000 1.152 179 A CA 0.045 52.150 52.037 0.113 0.000 0.643 179 A CB 1.107 20.162 19.000 0.092 0.000 1.316 179 A HN 2.173 nan 8.150 nan 0.000 0.469 180 V N -2.933 116.978 119.914 -0.005 0.000 3.130 180 V HA 1.061 5.181 4.120 0.000 0.000 0.310 180 V C -0.090 175.664 176.094 -0.567 0.000 1.158 180 V CA 0.078 62.182 62.300 -0.327 0.000 1.029 180 V CB 1.384 33.073 31.823 -0.224 0.000 1.057 180 V HN 2.510 nan 8.190 nan 0.000 0.436 181 G N 0.001 108.233 108.800 -0.947 0.000 2.523 181 G HA2 0.919 4.879 3.960 0.000 0.000 0.291 181 G HA3 0.919 4.879 3.960 0.000 0.000 0.291 181 G C -1.211 173.470 174.900 -0.364 0.000 1.450 181 G CA -0.160 44.605 45.100 -0.558 0.000 0.790 181 G HN 2.012 nan 8.290 nan 0.000 0.496 182 A N -0.858 121.875 122.820 -0.145 0.000 2.547 182 A HA 0.946 5.266 4.320 0.000 0.000 0.297 182 A C -0.656 176.917 177.584 -0.018 0.000 1.056 182 A CA -0.118 51.874 52.037 -0.074 0.000 0.688 182 A CB 1.701 20.657 19.000 -0.074 0.000 1.282 182 A HN 2.289 nan 8.150 nan 0.000 0.400 183 V N -1.610 118.304 119.914 -0.000 0.000 2.876 183 V HA 1.032 5.153 4.120 0.000 0.000 0.312 183 V C -0.175 175.917 176.094 -0.003 0.000 1.085 183 V CA -0.311 61.993 62.300 0.006 0.000 0.945 183 V CB 1.166 33.002 31.823 0.021 0.000 1.017 183 V HN 2.401 nan 8.190 nan 0.000 0.428 184 A N 3.555 126.372 122.820 -0.004 0.000 2.547 184 A HA 0.854 5.174 4.320 0.000 0.000 0.297 184 A C -1.636 175.950 177.584 0.004 0.000 1.056 184 A CA -0.582 51.453 52.037 -0.004 0.000 0.688 184 A CB 1.878 20.876 19.000 -0.003 0.000 1.282 184 A HN 1.680 nan 8.150 nan 0.000 0.400 185 L N 2.312 123.541 121.223 0.010 0.000 2.313 185 L HA 0.678 5.019 4.340 0.000 0.000 0.283 185 L C -0.397 176.493 176.870 0.033 0.000 1.013 185 L CA -0.228 54.628 54.840 0.027 0.000 0.816 185 L CB 1.282 43.364 42.059 0.040 0.000 1.236 185 L HN 0.850 nan 8.230 nan 0.000 0.419 186 D N 3.182 123.600 120.400 0.030 0.000 2.478 186 D HA 0.187 4.827 4.640 0.000 0.000 0.263 186 D C 0.960 177.283 176.300 0.038 0.000 1.153 186 D CA -0.440 53.578 54.000 0.031 0.000 1.038 186 D CB 0.642 41.455 40.800 0.021 0.000 1.120 186 D HN 0.512 nan 8.370 nan 0.000 0.564 187 L N -0.633 120.611 121.223 0.035 0.000 2.353 187 L HA -0.070 4.271 4.340 0.000 0.000 0.220 187 L C 0.952 177.841 176.870 0.031 0.000 1.133 187 L CA 1.015 55.877 54.840 0.036 0.000 0.798 187 L CB -0.354 41.723 42.059 0.031 0.000 0.922 187 L HN 0.398 nan 8.230 nan 0.000 0.445 188 D N 0.009 120.425 120.400 0.027 0.000 2.340 188 D HA 0.067 4.708 4.640 0.000 0.000 0.220 188 D C 1.570 177.887 176.300 0.028 0.000 1.039 188 D CA 0.957 54.972 54.000 0.024 0.000 0.866 188 D CB 0.636 41.446 40.800 0.018 0.000 0.913 188 D HN 0.378 nan 8.370 nan 0.000 0.523 189 G N 1.288 110.110 108.800 0.036 0.000 2.141 189 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 189 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 189 G C 0.134 175.058 174.900 0.040 0.000 0.982 189 G CA -0.425 44.702 45.100 0.045 0.000 0.662 189 G HN 0.203 nan 8.290 nan 0.000 0.527 190 N N 0.096 118.813 118.700 0.028 0.000 2.498 190 N HA 0.580 5.321 4.740 0.000 0.000 0.287 190 N C 0.176 175.696 175.510 0.016 0.000 1.097 190 N CA -0.084 52.976 53.050 0.017 0.000 0.973 190 N CB 1.521 40.012 38.487 0.007 0.000 1.153 190 N HN 0.278 nan 8.380 nan 0.000 0.472 191 L N 1.261 122.489 121.223 0.008 0.000 2.322 191 L HA 0.739 5.079 4.340 0.000 0.000 0.279 191 L C 0.164 177.021 176.870 -0.023 0.000 1.036 191 L CA -0.616 54.224 54.840 0.001 0.000 0.807 191 L CB 1.521 43.585 42.059 0.009 0.000 1.226 191 L HN 0.524 nan 8.230 nan 0.000 0.433 192 A N 2.283 125.091 122.820 -0.020 0.000 2.556 192 A HA 0.969 5.289 4.320 0.000 0.000 0.294 192 A C -1.459 176.112 177.584 -0.021 0.000 1.091 192 A CA -0.393 51.625 52.037 -0.031 0.000 0.704 192 A CB 1.970 20.956 19.000 -0.023 0.000 1.300 192 A HN 0.752 nan 8.150 nan 0.000 0.406 193 A N -0.238 122.568 122.820 -0.024 0.000 2.515 193 A HA 0.986 5.306 4.320 0.000 0.000 0.298 193 A C -0.460 177.122 177.584 -0.005 0.000 1.059 193 A CA 0.045 52.080 52.037 -0.003 0.000 0.698 193 A CB 1.457 20.469 19.000 0.021 0.000 1.289 193 A HN 2.603 nan 8.150 nan 0.000 0.404 194 A N 0.691 123.508 122.820 -0.004 0.000 2.515 194 A HA 0.934 5.254 4.320 0.000 0.000 0.298 194 A C -0.580 176.994 177.584 -0.018 0.000 1.059 194 A CA -0.467 51.563 52.037 -0.012 0.000 0.698 194 A CB 1.613 20.598 19.000 -0.025 0.000 1.289 194 A HN 1.160 nan 8.150 nan 0.000 0.404 195 T N 0.746 115.293 114.554 -0.011 0.000 2.952 195 T HA 0.708 5.059 4.350 0.000 0.000 0.305 195 T C -0.712 173.973 174.700 -0.025 0.000 1.064 195 T CA -0.457 61.637 62.100 -0.010 0.000 1.008 195 T CB 1.643 70.538 68.868 0.044 0.000 1.078 195 T HN 0.973 nan 8.240 nan 0.000 0.459 196 S N 1.001 116.675 115.700 -0.043 0.000 2.546 196 S HA 0.860 5.330 4.470 0.000 0.000 0.274 196 S C -1.189 173.386 174.600 -0.041 0.000 1.121 196 S CA -0.444 57.728 58.200 -0.047 0.000 0.887 196 S CB 2.055 65.219 63.200 -0.060 0.000 1.094 196 S HN 0.828 nan 8.310 nan 0.000 0.474 197 T N 1.455 115.977 114.554 -0.053 0.000 2.894 197 T HA 0.574 4.924 4.350 0.000 0.000 0.309 197 T C 0.801 175.449 174.700 -0.088 0.000 1.208 197 T CA 0.125 62.197 62.100 -0.047 0.000 1.016 197 T CB 1.186 70.037 68.868 -0.027 0.000 1.192 197 T HN 0.760 nan 8.240 nan 0.000 0.491 198 G N 0.580 109.330 108.800 -0.083 0.000 2.880 198 G HA2 0.487 4.448 3.960 0.000 0.000 0.209 198 G HA3 0.487 4.448 3.960 0.000 0.000 0.209 198 G C 1.006 175.878 174.900 -0.045 0.000 1.157 198 G CA 0.589 45.625 45.100 -0.106 0.000 0.779 198 G HN 1.523 nan 8.290 nan 0.000 0.539 199 G N 0.211 108.997 108.800 -0.024 0.000 2.709 199 G HA2 -0.032 3.929 3.960 0.000 0.000 0.228 199 G HA3 -0.032 3.929 3.960 0.000 0.000 0.228 199 G C -0.003 174.905 174.900 0.013 0.000 1.215 199 G CA 0.046 45.141 45.100 -0.007 0.000 1.003 199 G HN 1.103 nan 8.290 nan 0.000 0.584 200 M N -0.821 118.794 119.600 0.026 0.000 2.446 200 M HA 0.729 5.209 4.480 0.000 0.000 0.294 200 M C -0.373 175.963 176.300 0.061 0.000 1.158 200 M CA -0.699 54.625 55.300 0.040 0.000 0.899 200 M CB 2.035 34.653 32.600 0.030 0.000 1.687 200 M HN 0.486 nan 8.290 nan 0.000 0.455 201 T N 2.814 117.413 114.554 0.075 0.000 2.908 201 T HA 0.062 4.412 4.350 0.000 0.000 0.301 201 T C 0.749 175.486 174.700 0.063 0.000 1.019 201 T CA 0.993 63.149 62.100 0.093 0.000 1.152 201 T CB -0.225 68.698 68.868 0.090 0.000 0.966 201 T HN 0.974 nan 8.240 nan 0.000 0.540 202 N N 1.325 120.065 118.700 0.067 0.000 2.776 202 N HA -0.177 4.564 4.740 0.000 0.000 0.250 202 N C -0.022 175.510 175.510 0.036 0.000 1.112 202 N CA 0.665 53.739 53.050 0.039 0.000 0.733 202 N CB -0.906 37.590 38.487 0.016 0.000 1.097 202 N HN 0.734 nan 8.380 nan 0.000 0.558 203 K N 0.461 120.887 120.400 0.044 0.000 2.524 203 K HA -0.005 4.315 4.320 0.000 0.000 0.279 203 K C 0.179 176.797 176.600 0.029 0.000 0.993 203 K CA -0.325 55.982 56.287 0.033 0.000 1.030 203 K CB 0.197 32.717 32.500 0.032 0.000 0.891 203 K HN 0.233 nan 8.250 nan 0.000 0.488 204 L N 7.737 128.974 121.223 0.023 0.000 2.562 204 L HA 0.107 4.448 4.340 0.000 0.000 0.271 204 L C -2.252 174.630 176.870 0.021 0.000 1.167 204 L CA -1.128 53.724 54.840 0.021 0.000 0.917 204 L CB 0.228 42.297 42.059 0.018 0.000 1.187 204 L HN 0.552 nan 8.230 nan 0.000 0.482 205 P HA 0.188 nan 4.420 nan 0.000 0.264 205 P C 0.606 177.918 177.300 0.020 0.000 1.183 205 P CA 0.964 64.078 63.100 0.023 0.000 0.763 205 P CB 0.647 32.363 31.700 0.027 0.000 0.807 206 G N 1.478 110.288 108.800 0.018 0.000 2.195 206 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 206 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 206 G C 0.417 175.324 174.900 0.011 0.000 0.984 206 G CA -0.411 44.697 45.100 0.014 0.000 0.633 206 G HN 0.707 nan 8.290 nan 0.000 0.525 207 R N 0.697 121.204 120.500 0.012 0.000 2.543 207 R HA 0.498 4.838 4.340 0.000 0.000 0.277 207 R C -0.620 175.685 176.300 0.008 0.000 1.074 207 R CA 0.174 56.281 56.100 0.011 0.000 1.076 207 R CB 0.886 31.195 30.300 0.014 0.000 0.993 207 R HN 0.274 nan 8.270 nan 0.000 0.459 208 V N 3.982 123.901 119.914 0.007 0.000 2.487 208 V HA 0.449 4.569 4.120 0.000 0.000 0.298 208 V C 0.896 176.995 176.094 0.009 0.000 1.028 208 V CA -0.596 61.707 62.300 0.004 0.000 0.860 208 V CB 1.635 33.459 31.823 0.003 0.000 0.991 208 V HN 0.978 nan 8.190 nan 0.000 0.427 209 G N 2.201 111.003 108.800 0.003 0.000 2.574 209 G HA2 0.263 4.223 3.960 0.000 0.000 0.248 209 G HA3 0.263 4.223 3.960 0.000 0.000 0.248 209 G C 0.634 175.538 174.900 0.007 0.000 1.422 209 G CA 0.409 45.511 45.100 0.003 0.000 1.051 209 G HN 0.729 nan 8.290 nan 0.000 0.560 210 D N -1.000 119.398 120.400 -0.003 0.000 2.289 210 D HA -0.053 4.587 4.640 0.000 0.000 0.207 210 D C 2.113 178.422 176.300 0.014 0.000 0.966 210 D CA 0.940 54.955 54.000 0.024 0.000 0.868 210 D CB -0.204 40.621 40.800 0.041 0.000 0.943 210 D HN 0.202 nan 8.370 nan 0.000 0.514 211 S N 1.554 117.247 115.700 -0.012 0.000 2.370 211 S HA -0.071 4.399 4.470 0.000 0.000 0.226 211 S C -0.817 173.790 174.600 0.012 0.000 1.033 211 S CA 1.415 59.614 58.200 -0.003 0.000 1.011 211 S CB -0.855 62.336 63.200 -0.015 0.000 0.852 211 S HN 0.426 nan 8.310 nan 0.000 0.457 212 P HA 0.213 nan 4.420 nan 0.000 0.255 212 P C -0.348 176.962 177.300 0.017 0.000 1.248 212 P CA 0.326 63.430 63.100 0.007 0.000 0.807 212 P CB -0.067 31.630 31.700 -0.005 0.000 1.150 213 L N 0.742 121.983 121.223 0.030 0.000 2.262 213 L HA 0.275 4.616 4.340 0.000 0.000 0.288 213 L C 0.356 177.263 176.870 0.061 0.000 1.035 213 L CA -1.085 53.778 54.840 0.037 0.000 0.820 213 L CB 1.796 43.878 42.059 0.037 0.000 1.204 213 L HN -0.324 nan 8.230 nan 0.000 0.424 214 V N 3.843 123.793 119.914 0.060 0.000 2.557 214 V HA 0.076 4.196 4.120 0.000 0.000 0.301 214 V C 1.346 177.507 176.094 0.113 0.000 1.026 214 V CA 1.690 64.050 62.300 0.100 0.000 1.137 214 V CB 0.441 32.312 31.823 0.079 0.000 0.917 214 V HN 1.157 nan 8.190 nan 0.000 0.484 215 G N 3.728 112.643 108.800 0.193 0.000 2.241 215 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 215 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 215 G C 0.796 175.767 174.900 0.118 0.000 0.998 215 G CA 0.613 45.789 45.100 0.126 0.000 0.621 215 G HN 1.247 nan 8.290 nan 0.000 0.519 216 A N -0.186 122.707 122.820 0.122 0.000 1.963 216 A HA 0.651 4.972 4.320 0.000 0.000 0.211 216 A C 2.432 180.123 177.584 0.179 0.000 1.380 216 A CA 1.631 53.753 52.037 0.141 0.000 0.690 216 A CB -0.576 18.494 19.000 0.116 0.000 1.060 216 A HN 1.474 nan 8.150 nan 0.000 0.498 217 G N -2.116 106.763 108.800 0.132 0.000 2.921 217 G HA2 0.338 4.299 3.960 0.000 0.000 0.213 217 G HA3 0.338 4.299 3.960 0.000 0.000 0.213 217 G C 0.068 175.041 174.900 0.122 0.000 1.143 217 G CA 0.848 46.011 45.100 0.106 0.000 0.764 217 G HN 0.736 nan 8.290 nan 0.000 0.542 218 C N -0.547 118.840 119.300 0.145 0.000 2.811 218 C HA 0.776 5.236 4.460 0.000 0.000 0.352 218 C C -2.133 172.997 174.990 0.232 0.000 1.098 218 C CA -1.183 57.923 59.018 0.147 0.000 1.295 218 C CB 0.578 28.372 27.740 0.089 0.000 1.758 218 C HN 0.337 nan 8.230 nan 0.000 0.488 219 Y N 3.596 123.939 120.300 0.071 0.000 2.521 219 Y HA 0.692 5.242 4.550 0.000 0.000 0.328 219 Y C -0.945 174.995 175.900 0.067 0.000 1.151 219 Y CA 0.346 58.495 58.100 0.082 0.000 1.054 219 Y CB 1.579 40.117 38.460 0.130 0.000 1.338 219 Y HN 1.199 nan 8.280 nan 0.000 0.453 220 A N 4.732 127.104 122.820 -0.747 0.000 2.517 220 A HA 0.670 4.990 4.320 0.000 0.000 0.297 220 A C -2.066 175.144 177.584 -0.623 0.000 1.050 220 A CA -0.656 51.104 52.037 -0.461 0.000 0.694 220 A CB 1.609 20.489 19.000 -0.200 0.000 1.277 220 A HN 0.642 nan 8.150 nan 0.000 0.400 221 N N 1.583 120.108 118.700 -0.292 0.000 2.503 221 N HA 0.153 4.893 4.740 0.000 0.000 0.287 221 N C -0.295 175.200 175.510 -0.025 0.000 1.096 221 N CA -0.435 52.538 53.050 -0.129 0.000 0.936 221 N CB 1.521 40.031 38.487 0.039 0.000 1.570 221 N HN 0.504 nan 8.380 nan 0.000 0.504 222 N N 1.942 120.626 118.700 -0.027 0.000 2.258 222 N HA -0.110 4.630 4.740 0.000 0.000 0.187 222 N C 1.307 176.800 175.510 -0.028 0.000 1.012 222 N CA 1.456 54.504 53.050 -0.004 0.000 0.870 222 N CB 0.065 38.547 38.487 -0.008 0.000 0.977 222 N HN 0.678 nan 8.380 nan 0.000 0.434 223 A N -0.859 121.922 122.820 -0.064 0.000 2.208 223 A HA 0.107 4.428 4.320 0.000 0.000 0.209 223 A C 1.851 179.302 177.584 -0.222 0.000 1.161 223 A CA 1.278 53.204 52.037 -0.185 0.000 0.782 223 A CB -0.001 18.938 19.000 -0.101 0.000 0.816 223 A HN 0.414 nan 8.150 nan 0.000 0.477 224 S N -2.996 112.696 115.700 -0.014 0.000 4.238 224 S HA 0.521 4.991 4.470 0.000 0.000 0.167 224 S C -0.031 174.674 174.600 0.176 0.000 0.921 224 S CA 0.472 58.729 58.200 0.094 0.000 1.128 224 S CB 0.332 63.551 63.200 0.031 0.000 1.636 224 S HN 0.854 nan 8.310 nan 0.000 0.753 225 V N 0.619 120.614 119.914 0.136 0.000 3.120 225 V HA 0.795 4.915 4.120 0.000 0.000 0.303 225 V C -1.790 174.371 176.094 0.111 0.000 1.238 225 V CA -0.259 62.110 62.300 0.115 0.000 1.008 225 V CB 1.852 33.728 31.823 0.089 0.000 1.064 225 V HN 1.139 nan 8.190 nan 0.000 0.434 226 A N 4.151 127.015 122.820 0.073 0.000 2.318 226 A HA 0.909 5.229 4.320 0.000 0.000 0.324 226 A C -1.292 176.342 177.584 0.084 0.000 1.170 226 A CA -0.491 51.581 52.037 0.058 0.000 0.810 226 A CB 1.641 20.652 19.000 0.020 0.000 1.198 226 A HN 1.122 nan 8.150 nan 0.000 0.484 227 V N 1.307 121.295 119.914 0.124 0.000 2.760 227 V HA 0.708 4.829 4.120 0.000 0.000 0.309 227 V C -0.094 176.081 176.094 0.136 0.000 1.077 227 V CA -0.476 61.901 62.300 0.129 0.000 0.910 227 V CB 2.007 33.923 31.823 0.154 0.000 1.008 227 V HN 0.944 nan 8.190 nan 0.000 0.424 228 S N 2.942 118.724 115.700 0.137 0.000 2.532 228 S HA 0.695 5.166 4.470 0.000 0.000 0.299 228 S C -0.635 174.061 174.600 0.160 0.000 1.105 228 S CA -0.314 57.991 58.200 0.175 0.000 1.018 228 S CB 1.129 64.450 63.200 0.201 0.000 1.021 228 S HN 0.830 nan 8.310 nan 0.000 0.483 229 C N 2.059 121.423 119.300 0.107 0.000 2.486 229 C HA 0.945 5.405 4.460 0.000 0.000 0.348 229 C C 0.304 175.117 174.990 -0.295 0.000 1.203 229 C CA -0.487 58.494 59.018 -0.062 0.000 1.911 229 C CB 1.474 29.241 27.740 0.045 0.000 2.340 229 C HN 0.863 nan 8.230 nan 0.000 0.511 230 T N 0.097 114.354 114.554 -0.494 0.000 3.032 230 T HA 0.702 5.052 4.350 0.000 0.000 0.312 230 T C -0.307 174.060 174.700 -0.555 0.000 1.078 230 T CA 0.629 62.450 62.100 -0.467 0.000 1.028 230 T CB 0.988 69.600 68.868 -0.426 0.000 1.091 230 T HN 1.418 nan 8.240 nan 0.000 0.457 231 G N 1.796 110.235 108.800 -0.601 0.000 2.360 231 G HA2 0.382 4.342 3.960 0.000 0.000 0.276 231 G HA3 0.382 4.342 3.960 0.000 0.000 0.276 231 G C -0.468 174.264 174.900 -0.281 0.000 1.256 231 G CA 0.030 44.873 45.100 -0.428 0.000 0.890 231 G HN 1.064 nan 8.290 nan 0.000 0.486 232 T N -0.310 114.233 114.554 -0.019 0.000 2.848 232 T HA 0.467 4.817 4.350 0.000 0.000 0.283 232 T C 1.725 176.498 174.700 0.121 0.000 0.919 232 T CA 0.869 63.010 62.100 0.068 0.000 1.071 232 T CB 0.759 69.711 68.868 0.139 0.000 0.912 232 T HN 1.579 nan 8.240 nan 0.000 0.570 233 G N 3.040 111.845 108.800 0.008 0.000 2.469 233 G HA2 -0.232 3.729 3.960 0.000 0.000 0.220 233 G HA3 -0.232 3.729 3.960 0.000 0.000 0.220 233 G C 1.272 176.262 174.900 0.150 0.000 1.136 233 G CA 0.632 45.751 45.100 0.031 0.000 0.759 233 G HN 0.672 nan 8.290 nan 0.000 0.562 234 E N -0.138 120.135 120.200 0.121 0.000 2.085 234 E HA -0.077 4.274 4.350 0.000 0.000 0.194 234 E C 2.769 179.442 176.600 0.121 0.000 0.994 234 E CA 0.890 57.350 56.400 0.100 0.000 0.801 234 E CB -0.359 29.381 29.700 0.068 0.000 0.743 234 E HN 0.285 nan 8.360 nan 0.000 0.453 235 V N 0.193 120.202 119.914 0.157 0.000 2.427 235 V HA -0.199 3.922 4.120 0.000 0.000 0.248 235 V C 1.696 177.841 176.094 0.084 0.000 1.051 235 V CA 1.392 63.749 62.300 0.094 0.000 1.048 235 V CB -0.477 31.378 31.823 0.053 0.000 0.666 235 V HN 0.208 nan 8.190 nan 0.000 0.456 236 F N -0.219 119.736 119.950 0.008 0.000 2.234 236 F HA -0.070 4.457 4.527 0.000 0.000 0.299 236 F C 2.086 177.893 175.800 0.012 0.000 1.087 236 F CA 1.227 59.233 58.000 0.009 0.000 1.340 236 F CB -0.576 38.431 39.000 0.011 0.000 1.031 236 F HN 0.096 nan 8.300 nan 0.000 0.500 237 I N -0.393 120.291 120.570 0.189 0.000 2.193 237 I HA -0.249 3.921 4.170 0.000 0.000 0.240 237 I C 2.394 178.548 176.117 0.062 0.000 1.084 237 I CA 1.204 62.566 61.300 0.105 0.000 1.365 237 I CB -0.434 37.614 38.000 0.080 0.000 1.064 237 I HN -0.037 nan 8.210 nan 0.000 0.410 238 R N 0.832 121.361 120.500 0.049 0.000 2.120 238 R HA -0.088 4.253 4.340 0.000 0.000 0.234 238 R C 2.030 178.333 176.300 0.005 0.000 1.123 238 R CA 1.466 57.580 56.100 0.022 0.000 0.975 238 R CB -0.332 29.977 30.300 0.016 0.000 0.866 238 R HN 0.362 nan 8.270 nan 0.000 0.446 239 A N 0.539 123.352 122.820 -0.012 0.000 2.308 239 A HA 0.154 4.474 4.320 0.000 0.000 0.217 239 A C 0.226 177.798 177.584 -0.019 0.000 1.216 239 A CA -0.266 51.747 52.037 -0.040 0.000 0.864 239 A CB 0.340 19.275 19.000 -0.108 0.000 0.902 239 A HN 0.174 nan 8.150 nan 0.000 0.499 240 L N -1.529 119.706 121.223 0.019 0.000 3.895 240 L HA -0.312 4.028 4.340 0.000 0.000 0.511 240 L C 1.771 178.664 176.870 0.038 0.000 1.222 240 L CA 0.743 55.613 54.840 0.049 0.000 0.739 240 L CB -2.928 39.169 42.059 0.063 0.000 1.425 240 L HN 0.545 nan 8.230 nan 0.000 0.817 241 A N 0.901 123.743 122.820 0.035 0.000 1.873 241 A HA -0.104 4.216 4.320 0.000 0.000 0.218 241 A C 2.320 179.923 177.584 0.032 0.000 1.193 241 A CA 2.590 54.620 52.037 -0.011 0.000 0.629 241 A CB -0.152 18.840 19.000 -0.015 0.000 0.826 241 A HN 0.826 nan 8.150 nan 0.000 0.447 242 A N -1.780 121.104 122.820 0.107 0.000 1.865 242 A HA -0.161 4.159 4.320 0.000 0.000 0.217 242 A C 2.222 179.808 177.584 0.002 0.000 1.191 242 A CA 1.850 53.955 52.037 0.113 0.000 0.623 242 A CB -0.893 18.227 19.000 0.200 0.000 0.826 242 A HN 0.768 nan 8.150 nan 0.000 0.444 243 Y N 0.490 120.652 120.300 -0.229 0.000 2.373 243 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 243 Y C 1.935 177.651 175.900 -0.306 0.000 1.129 243 Y CA 1.428 59.222 58.100 -0.509 0.000 1.226 243 Y CB -0.269 37.876 38.460 -0.524 0.000 1.000 243 Y HN 0.426 nan 8.280 nan 0.000 0.549 244 D N 0.059 120.357 120.400 -0.171 0.000 2.149 244 D HA -0.199 4.441 4.640 0.000 0.000 0.198 244 D C 2.105 178.254 176.300 -0.250 0.000 0.990 244 D CA 1.487 55.367 54.000 -0.200 0.000 0.839 244 D CB -0.149 40.592 40.800 -0.098 0.000 0.948 244 D HN 0.308 nan 8.370 nan 0.000 0.460 245 I N 0.821 121.276 120.570 -0.192 0.000 2.151 245 I HA -0.273 3.897 4.170 0.000 0.000 0.243 245 I C 2.471 178.448 176.117 -0.233 0.000 1.080 245 I CA 1.308 62.514 61.300 -0.158 0.000 1.339 245 I CB -1.477 36.477 38.000 -0.076 0.000 1.039 245 I HN 0.012 nan 8.210 nan 0.000 0.409 246 A N 0.883 123.496 122.820 -0.346 0.000 1.877 246 A HA -0.114 4.207 4.320 0.000 0.000 0.216 246 A C 2.571 179.799 177.584 -0.593 0.000 1.186 246 A CA 2.154 53.947 52.037 -0.406 0.000 0.620 246 A CB -0.831 17.887 19.000 -0.470 0.000 0.822 246 A HN 0.441 nan 8.150 nan 0.000 0.443 247 A N -0.552 121.762 122.820 -0.843 0.000 1.930 247 A HA 0.024 4.344 4.320 0.000 0.000 0.217 247 A C 2.164 179.469 177.584 -0.465 0.000 1.175 247 A CA 1.385 52.906 52.037 -0.860 0.000 0.627 247 A CB -0.538 18.049 19.000 -0.688 0.000 0.815 247 A HN 0.464 nan 8.150 nan 0.000 0.443 248 L N -1.164 119.883 121.223 -0.292 0.000 2.093 248 L HA -0.192 4.148 4.340 0.000 0.000 0.208 248 L C 2.871 179.663 176.870 -0.129 0.000 1.085 248 L CA 1.394 56.142 54.840 -0.153 0.000 0.755 248 L CB -0.392 41.595 42.059 -0.120 0.000 0.904 248 L HN 0.436 nan 8.230 nan 0.000 0.435 249 M N -0.895 118.609 119.600 -0.160 0.000 2.077 249 M HA -0.200 4.280 4.480 0.000 0.000 0.261 249 M C 1.979 178.217 176.300 -0.104 0.000 1.070 249 M CA 1.698 56.937 55.300 -0.101 0.000 1.125 249 M CB -0.501 32.053 32.600 -0.078 0.000 1.339 249 M HN 0.162 nan 8.290 nan 0.000 0.409 250 D N -0.297 119.968 120.400 -0.225 0.000 2.097 250 D HA -0.148 4.492 4.640 0.000 0.000 0.197 250 D C 1.612 177.882 176.300 -0.050 0.000 0.984 250 D CA 1.750 55.618 54.000 -0.220 0.000 0.826 250 D CB 0.110 40.633 40.800 -0.462 0.000 0.973 250 D HN 0.307 nan 8.370 nan 0.000 0.460 251 Y N -0.546 119.722 120.300 -0.052 0.000 2.441 251 Y HA 0.360 4.911 4.550 0.000 0.000 0.288 251 Y C 2.460 178.341 175.900 -0.032 0.000 1.118 251 Y CA 0.603 58.682 58.100 -0.036 0.000 1.215 251 Y CB -0.790 37.647 38.460 -0.038 0.000 1.118 251 Y HN 0.019 nan 8.280 nan 0.000 0.547 252 G N -0.857 107.999 108.800 0.094 0.000 2.623 252 G HA2 0.261 4.221 3.960 0.000 0.000 0.214 252 G HA3 0.261 4.221 3.960 0.000 0.000 0.214 252 G C 1.591 176.503 174.900 0.020 0.000 1.138 252 G CA 0.554 45.679 45.100 0.042 0.000 0.794 252 G HN 0.589 nan 8.290 nan 0.000 0.535 253 G N -0.400 108.408 108.800 0.014 0.000 2.162 253 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 253 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 253 G C 0.472 175.369 174.900 -0.005 0.000 0.976 253 G CA 0.257 45.363 45.100 0.010 0.000 0.655 253 G HN 0.452 nan 8.290 nan 0.000 0.533 254 L N 1.617 122.828 121.223 -0.020 0.000 2.461 254 L HA 0.363 4.703 4.340 0.000 0.000 0.272 254 L C 1.677 178.530 176.870 -0.028 0.000 1.197 254 L CA 0.383 55.207 54.840 -0.027 0.000 0.836 254 L CB 0.618 42.653 42.059 -0.040 0.000 1.105 254 L HN 0.521 nan 8.230 nan 0.000 0.477 255 S N 1.652 117.335 115.700 -0.028 0.000 2.589 255 S HA 0.041 4.511 4.470 0.000 0.000 0.265 255 S C 0.892 175.467 174.600 -0.042 0.000 1.342 255 S CA -0.666 57.514 58.200 -0.033 0.000 1.005 255 S CB 0.954 64.133 63.200 -0.033 0.000 0.909 255 S HN 0.560 nan 8.310 nan 0.000 0.555 256 L N 1.701 122.896 121.223 -0.046 0.000 2.012 256 L HA -0.028 4.312 4.340 0.000 0.000 0.210 256 L C 2.637 179.474 176.870 -0.055 0.000 1.073 256 L CA 2.508 57.317 54.840 -0.051 0.000 0.748 256 L CB -1.615 40.410 42.059 -0.056 0.000 0.891 256 L HN 0.944 nan 8.230 nan 0.000 0.431 257 A N -0.827 121.960 122.820 -0.055 0.000 1.883 257 A HA -0.262 4.058 4.320 0.000 0.000 0.217 257 A C 2.180 179.733 177.584 -0.052 0.000 1.186 257 A CA 1.997 54.000 52.037 -0.056 0.000 0.624 257 A CB -0.722 18.247 19.000 -0.051 0.000 0.822 257 A HN 0.624 nan 8.150 nan 0.000 0.444 258 E N -0.411 119.761 120.200 -0.047 0.000 2.077 258 E HA -0.089 4.261 4.350 0.000 0.000 0.193 258 E C 2.331 178.900 176.600 -0.052 0.000 0.989 258 E CA 0.966 57.339 56.400 -0.046 0.000 0.800 258 E CB -0.288 29.389 29.700 -0.039 0.000 0.746 258 E HN 0.625 nan 8.360 nan 0.000 0.452 259 A N 0.680 123.466 122.820 -0.056 0.000 1.873 259 A HA -0.191 4.129 4.320 0.000 0.000 0.215 259 A C 2.425 179.970 177.584 -0.065 0.000 1.186 259 A CA 1.203 53.201 52.037 -0.065 0.000 0.616 259 A CB -0.881 18.075 19.000 -0.074 0.000 0.823 259 A HN 0.370 nan 8.150 nan 0.000 0.442 260 C N -1.022 118.243 119.300 -0.059 0.000 2.413 260 C HA -0.079 4.381 4.460 0.000 0.000 0.276 260 C C 2.722 177.675 174.990 -0.061 0.000 1.248 260 C CA 1.455 60.440 59.018 -0.055 0.000 1.742 260 C CB -1.028 26.683 27.740 -0.050 0.000 2.017 260 C HN 0.789 nan 8.230 nan 0.000 0.481 261 E N 1.201 121.363 120.200 -0.063 0.000 2.058 261 E HA -0.230 4.120 4.350 0.000 0.000 0.194 261 E C 2.255 178.816 176.600 -0.066 0.000 0.997 261 E CA 1.625 57.985 56.400 -0.066 0.000 0.801 261 E CB -0.261 29.404 29.700 -0.060 0.000 0.746 261 E HN 0.422 nan 8.360 nan 0.000 0.450 262 R N -0.121 120.341 120.500 -0.063 0.000 2.080 262 R HA -0.081 4.260 4.340 0.000 0.000 0.236 262 R C 2.197 178.451 176.300 -0.077 0.000 1.137 262 R CA 1.902 57.964 56.100 -0.064 0.000 0.943 262 R CB -0.908 29.356 30.300 -0.060 0.000 0.846 262 R HN 0.203 nan 8.270 nan 0.000 0.431 263 V N -0.605 119.257 119.914 -0.086 0.000 2.255 263 V HA -0.160 3.960 4.120 0.000 0.000 0.243 263 V C 2.289 178.304 176.094 -0.132 0.000 1.038 263 V CA 1.786 64.019 62.300 -0.112 0.000 1.008 263 V CB -0.376 31.379 31.823 -0.112 0.000 0.645 263 V HN 0.188 nan 8.190 nan 0.000 0.449 264 V N -0.632 119.219 119.914 -0.105 0.000 2.488 264 V HA -0.142 3.979 4.120 0.000 0.000 0.246 264 V C 2.179 178.222 176.094 -0.084 0.000 1.046 264 V CA 1.495 63.739 62.300 -0.095 0.000 1.053 264 V CB -0.408 31.392 31.823 -0.040 0.000 0.679 264 V HN 0.414 nan 8.190 nan 0.000 0.458 265 M N -1.061 118.492 119.600 -0.079 0.000 2.492 265 M HA 0.178 4.659 4.480 0.000 0.000 0.255 265 M C 1.576 177.836 176.300 -0.066 0.000 1.139 265 M CA 0.819 56.076 55.300 -0.072 0.000 1.096 265 M CB -0.286 32.269 32.600 -0.076 0.000 1.360 265 M HN 0.447 nan 8.290 nan 0.000 0.480 266 E N -0.050 120.107 120.200 -0.072 0.000 2.756 266 E HA 0.090 4.441 4.350 0.000 0.000 0.192 266 E C 1.750 178.308 176.600 -0.071 0.000 1.022 266 E CA -0.008 56.354 56.400 -0.063 0.000 1.224 266 E CB 0.563 30.230 29.700 -0.056 0.000 1.252 266 E HN 0.244 nan 8.360 nan 0.000 0.494 267 K N 1.224 121.574 120.400 -0.084 0.000 2.001 267 K HA -0.029 4.291 4.320 0.000 0.000 0.208 267 K C 2.270 178.802 176.600 -0.113 0.000 1.048 267 K CA 1.061 57.294 56.287 -0.090 0.000 0.932 267 K CB -0.102 32.340 32.500 -0.097 0.000 0.715 267 K HN 0.020 nan 8.250 nan 0.000 0.437 268 L N 0.582 121.708 121.223 -0.162 0.000 1.994 268 L HA -0.139 4.202 4.340 0.000 0.000 0.208 268 L C -0.786 176.012 176.870 -0.120 0.000 1.071 268 L CA 1.358 56.072 54.840 -0.210 0.000 0.745 268 L CB -1.363 40.470 42.059 -0.376 0.000 0.892 268 L HN 0.094 nan 8.230 nan 0.000 0.431 269 P HA -0.198 nan 4.420 nan 0.000 0.216 269 P C 1.460 178.737 177.300 -0.039 0.000 1.150 269 P CA 1.837 64.909 63.100 -0.047 0.000 0.843 269 P CB -0.041 31.634 31.700 -0.041 0.000 0.787 270 A N -0.803 121.989 122.820 -0.046 0.000 1.978 270 A HA -0.141 4.179 4.320 0.000 0.000 0.220 270 A C 1.953 179.518 177.584 -0.032 0.000 1.170 270 A CA 1.351 53.366 52.037 -0.036 0.000 0.636 270 A CB -1.546 17.430 19.000 -0.039 0.000 0.810 270 A HN 0.180 nan 8.150 nan 0.000 0.448 271 L N -1.113 120.085 121.223 -0.041 0.000 2.629 271 L HA 0.230 4.571 4.340 0.000 0.000 0.230 271 L C 1.475 178.337 176.870 -0.014 0.000 1.151 271 L CA 0.411 55.234 54.840 -0.029 0.000 0.924 271 L CB -0.147 41.888 42.059 -0.039 0.000 1.137 271 L HN 0.566 nan 8.230 nan 0.000 0.457 272 G N 0.151 108.944 108.800 -0.011 0.000 2.147 272 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 272 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 272 G C 0.458 175.373 174.900 0.025 0.000 1.005 272 G CA -0.038 45.066 45.100 0.007 0.000 0.713 272 G HN 0.513 nan 8.290 nan 0.000 0.515 273 G N -0.709 108.097 108.800 0.011 0.000 2.400 273 G HA2 0.650 4.610 3.960 0.000 0.000 0.301 273 G HA3 0.650 4.610 3.960 0.000 0.000 0.301 273 G C -0.200 174.754 174.900 0.090 0.000 1.154 273 G CA 0.473 45.608 45.100 0.059 0.000 0.852 273 G HN 0.802 nan 8.290 nan 0.000 0.511 274 S N -0.699 115.120 115.700 0.198 0.000 2.536 274 S HA 0.930 5.400 4.470 0.000 0.000 0.287 274 S C 0.364 175.143 174.600 0.298 0.000 1.101 274 S CA 0.205 58.516 58.200 0.185 0.000 0.950 274 S CB 1.912 65.182 63.200 0.117 0.000 1.056 274 S HN 1.729 nan 8.310 nan 0.000 0.481 275 G N 0.864 109.825 108.800 0.269 0.000 2.334 275 G HA2 0.497 4.457 3.960 0.000 0.000 0.249 275 G HA3 0.497 4.457 3.960 0.000 0.000 0.249 275 G C -0.551 174.520 174.900 0.285 0.000 1.327 275 G CA -0.009 45.239 45.100 0.247 0.000 0.979 275 G HN 1.217 nan 8.290 nan 0.000 0.471 276 G N -1.560 107.377 108.800 0.228 0.000 2.619 276 G HA2 0.934 4.894 3.960 0.000 0.000 0.305 276 G HA3 0.934 4.894 3.960 0.000 0.000 0.305 276 G C -1.441 173.521 174.900 0.103 0.000 1.330 276 G CA 0.514 45.734 45.100 0.200 0.000 0.789 276 G HN 2.045 nan 8.290 nan 0.000 0.487 277 L N -1.921 119.345 121.223 0.072 0.000 2.720 277 L HA 0.880 5.220 4.340 0.000 0.000 0.261 277 L C -0.730 176.162 176.870 0.037 0.000 1.046 277 L CA -1.249 53.604 54.840 0.021 0.000 0.886 277 L CB 1.666 43.790 42.059 0.110 0.000 1.493 277 L HN 0.906 nan 8.230 nan 0.000 0.407 278 I N -1.186 119.423 120.570 0.064 0.000 2.569 278 I HA 1.046 5.216 4.170 0.000 0.000 0.296 278 I C -0.575 175.571 176.117 0.048 0.000 1.028 278 I CA -0.885 60.453 61.300 0.065 0.000 1.082 278 I CB 1.928 39.997 38.000 0.116 0.000 1.264 278 I HN 0.998 nan 8.210 nan 0.000 0.429 279 A N 6.439 129.260 122.820 0.002 0.000 2.517 279 A HA 0.844 5.164 4.320 0.000 0.000 0.297 279 A C -1.219 176.342 177.584 -0.039 0.000 1.050 279 A CA -0.506 51.531 52.037 -0.000 0.000 0.694 279 A CB 1.545 20.546 19.000 0.001 0.000 1.277 279 A HN 0.741 nan 8.150 nan 0.000 0.400 280 I N 2.415 122.974 120.570 -0.019 0.000 2.498 280 I HA 0.358 4.528 4.170 0.000 0.000 0.290 280 I C -0.764 175.351 176.117 -0.003 0.000 1.032 280 I CA -0.704 60.576 61.300 -0.033 0.000 1.073 280 I CB 2.266 40.247 38.000 -0.032 0.000 1.251 280 I HN 0.875 nan 8.210 nan 0.000 0.426 281 D N 2.813 123.202 120.400 -0.019 0.000 2.432 281 D HA 0.101 4.742 4.640 0.000 0.000 0.258 281 D C 0.892 177.188 176.300 -0.006 0.000 1.146 281 D CA -0.319 53.680 54.000 -0.002 0.000 1.015 281 D CB 0.462 41.230 40.800 -0.053 0.000 1.107 281 D HN 0.696 nan 8.370 nan 0.000 0.529 282 H N -2.094 116.983 119.070 0.010 0.000 2.521 282 H HA 0.097 4.653 4.556 0.000 0.000 0.286 282 H C 0.606 175.948 175.328 0.024 0.000 1.034 282 H CA 1.098 57.155 56.048 0.016 0.000 1.278 282 H CB -0.147 29.622 29.762 0.012 0.000 1.386 282 H HN 0.495 nan 8.280 nan 0.000 0.567 283 E N 0.300 120.214 120.200 -0.476 0.000 2.479 283 E HA 0.135 4.485 4.350 0.000 0.000 0.193 283 E C 0.963 177.514 176.600 -0.082 0.000 1.049 283 E CA 0.160 56.399 56.400 -0.269 0.000 0.870 283 E CB 0.511 30.010 29.700 -0.335 0.000 0.944 283 E HN 0.769 nan 8.360 nan 0.000 0.492 284 G N 2.041 110.822 108.800 -0.030 0.000 2.143 284 G HA2 -0.225 3.735 3.960 0.000 0.000 0.249 284 G HA3 -0.225 3.735 3.960 0.000 0.000 0.249 284 G C -0.071 174.897 174.900 0.113 0.000 0.981 284 G CA -0.310 44.839 45.100 0.081 0.000 0.665 284 G HN 0.175 nan 8.290 nan 0.000 0.528 285 N N -0.196 118.511 118.700 0.012 0.000 2.530 285 N HA 0.429 5.170 4.740 0.000 0.000 0.273 285 N C -0.197 175.273 175.510 -0.067 0.000 1.173 285 N CA 0.233 53.279 53.050 -0.007 0.000 0.967 285 N CB 2.395 40.851 38.487 -0.050 0.000 1.109 285 N HN 0.361 nan 8.380 nan 0.000 0.453 286 V N 0.464 120.290 119.914 -0.147 0.000 2.604 286 V HA 0.817 4.937 4.120 0.000 0.000 0.305 286 V C -1.088 174.815 176.094 -0.318 0.000 1.043 286 V CA -0.547 61.588 62.300 -0.274 0.000 0.888 286 V CB 1.459 33.010 31.823 -0.453 0.000 0.995 286 V HN 0.797 nan 8.190 nan 0.000 0.429 287 A N 5.908 128.584 122.820 -0.241 0.000 2.449 287 A HA 0.881 5.201 4.320 0.000 0.000 0.302 287 A C -1.491 176.011 177.584 -0.136 0.000 1.048 287 A CA -0.477 51.446 52.037 -0.191 0.000 0.708 287 A CB 1.788 20.721 19.000 -0.112 0.000 1.274 287 A HN 0.915 nan 8.150 nan 0.000 0.410 288 L N 3.205 124.375 121.223 -0.088 0.000 2.678 288 L HA 0.324 4.665 4.340 0.000 0.000 0.250 288 L C -2.343 174.632 176.870 0.175 0.000 1.455 288 L CA -0.880 53.984 54.840 0.039 0.000 0.823 288 L CB 1.138 43.228 42.059 0.053 0.000 1.107 288 L HN 0.457 nan 8.230 nan 0.000 0.514 289 P HA 0.334 nan 4.420 nan 0.000 0.275 289 P C -0.939 176.495 177.300 0.222 0.000 1.227 289 P CA -0.080 63.057 63.100 0.063 0.000 0.781 289 P CB 0.945 32.641 31.700 -0.007 0.000 0.906 290 F N 0.249 120.194 119.950 -0.008 0.000 2.604 290 F HA 0.426 4.953 4.527 0.000 0.000 0.316 290 F C 0.328 176.131 175.800 0.005 0.000 1.136 290 F CA -1.304 56.698 58.000 0.002 0.000 0.989 290 F CB 0.292 39.287 39.000 -0.008 0.000 1.258 290 F HN 0.151 nan 8.300 nan 0.000 0.451 291 N N -0.513 118.244 118.700 0.095 0.000 2.336 291 N HA 0.071 4.811 4.740 0.000 0.000 0.189 291 N C 0.209 175.766 175.510 0.079 0.000 1.113 291 N CA 0.506 53.566 53.050 0.017 0.000 0.858 291 N CB -0.306 38.185 38.487 0.007 0.000 0.970 291 N HN 0.765 nan 8.380 nan 0.000 0.471 292 T N -2.604 112.068 114.554 0.195 0.000 2.770 292 T HA 0.232 4.582 4.350 0.000 0.000 0.281 292 T C 0.872 175.729 174.700 0.261 0.000 0.981 292 T CA -0.561 61.654 62.100 0.192 0.000 0.955 292 T CB 1.150 70.118 68.868 0.167 0.000 1.060 292 T HN 0.073 nan 8.240 nan 0.000 0.531 293 E N 0.274 120.585 120.200 0.185 0.000 2.107 293 E HA 0.156 4.506 4.350 0.000 0.000 0.191 293 E C 1.065 177.862 176.600 0.328 0.000 0.982 293 E CA 0.737 57.253 56.400 0.192 0.000 0.809 293 E CB -0.111 29.651 29.700 0.103 0.000 0.756 293 E HN 0.803 nan 8.360 nan 0.000 0.459 294 G N 0.166 109.085 108.800 0.198 0.000 2.694 294 G HA2 0.628 4.589 3.960 0.000 0.000 0.290 294 G HA3 0.628 4.589 3.960 0.000 0.000 0.290 294 G C -1.491 173.109 174.900 -0.500 0.000 1.386 294 G CA -0.667 44.396 45.100 -0.061 0.000 0.872 294 G HN -0.004 nan 8.290 nan 0.000 0.475 295 M N 0.515 119.581 119.600 -0.891 0.000 2.284 295 M HA 0.424 4.905 4.480 0.000 0.000 0.281 295 M C -1.777 174.224 176.300 -0.498 0.000 1.083 295 M CA -0.765 54.091 55.300 -0.741 0.000 0.965 295 M CB 1.736 33.791 32.600 -0.909 0.000 1.717 295 M HN 0.500 nan 8.290 nan 0.000 0.479 296 Y N 4.912 125.093 120.300 -0.198 0.000 2.605 296 Y HA 0.381 4.931 4.550 0.000 0.000 0.336 296 Y C 0.512 176.321 175.900 -0.151 0.000 1.111 296 Y CA 0.302 58.324 58.100 -0.130 0.000 1.422 296 Y CB 0.115 38.547 38.460 -0.048 0.000 1.193 296 Y HN 0.514 nan 8.280 nan 0.000 0.526 297 R N 1.391 121.912 120.500 0.035 0.000 2.692 297 R HA 0.977 5.317 4.340 0.000 0.000 0.269 297 R C -2.024 174.323 176.300 0.078 0.000 1.030 297 R CA -1.216 54.908 56.100 0.040 0.000 0.882 297 R CB 1.634 31.950 30.300 0.026 0.000 1.250 297 R HN 0.597 nan 8.270 nan 0.000 0.465 298 A N 1.482 124.374 122.820 0.121 0.000 2.605 298 A HA 0.740 5.060 4.320 0.000 0.000 0.294 298 A C -2.067 175.654 177.584 0.228 0.000 1.062 298 A CA -0.613 51.493 52.037 0.115 0.000 0.682 298 A CB 1.577 20.584 19.000 0.010 0.000 1.278 298 A HN 0.869 nan 8.150 nan 0.000 0.410 299 W N 0.318 121.598 121.300 -0.034 0.000 3.066 299 W HA 0.760 5.421 4.660 0.000 0.000 0.330 299 W C -0.491 175.985 176.519 -0.071 0.000 1.253 299 W CA -0.775 56.529 57.345 -0.068 0.000 1.187 299 W CB 1.005 30.415 29.460 -0.084 0.000 1.434 299 W HN 1.825 nan 8.180 nan 0.000 0.572 300 G N 0.900 109.707 108.800 0.012 0.000 2.702 300 G HA2 0.505 4.466 3.960 0.000 0.000 0.296 300 G HA3 0.505 4.466 3.960 0.000 0.000 0.296 300 G C -2.632 172.241 174.900 -0.045 0.000 1.463 300 G CA -0.930 44.085 45.100 -0.141 0.000 0.890 300 G HN 0.425 nan 8.290 nan 0.000 0.534 301 Y N 1.100 121.466 120.300 0.110 0.000 2.336 301 Y HA 0.470 5.020 4.550 0.000 0.000 0.331 301 Y C 1.270 177.197 175.900 0.045 0.000 1.211 301 Y CA 0.687 58.852 58.100 0.107 0.000 1.346 301 Y CB 1.337 39.866 38.460 0.115 0.000 1.271 301 Y HN 0.783 nan 8.280 nan 0.000 0.538 302 A N 2.026 124.958 122.820 0.187 0.000 2.546 302 A HA 0.374 4.694 4.320 0.000 0.000 0.243 302 A C 1.394 179.039 177.584 0.101 0.000 1.063 302 A CA 0.682 52.784 52.037 0.107 0.000 0.757 302 A CB -1.045 18.009 19.000 0.089 0.000 0.991 302 A HN 1.527 nan 8.150 nan 0.000 0.503 303 G N 1.991 110.827 108.800 0.060 0.000 2.179 303 G HA2 -0.185 3.775 3.960 0.000 0.000 0.260 303 G HA3 -0.185 3.775 3.960 0.000 0.000 0.260 303 G C -0.138 174.785 174.900 0.038 0.000 0.977 303 G CA 0.569 45.694 45.100 0.042 0.000 0.641 303 G HN 0.858 nan 8.290 nan 0.000 0.533 304 D N -0.186 120.245 120.400 0.051 0.000 2.467 304 D HA 0.648 5.288 4.640 0.000 0.000 0.245 304 D C 0.794 177.088 176.300 -0.010 0.000 1.038 304 D CA 0.458 54.477 54.000 0.031 0.000 1.038 304 D CB 0.907 41.751 40.800 0.074 0.000 1.278 304 D HN 0.323 nan 8.370 nan 0.000 0.564 305 T N -1.424 113.106 114.554 -0.039 0.000 2.897 305 T HA 0.549 4.899 4.350 0.000 0.000 0.294 305 T C -2.264 172.344 174.700 -0.152 0.000 1.004 305 T CA -1.212 60.843 62.100 -0.075 0.000 1.106 305 T CB 1.073 69.901 68.868 -0.067 0.000 0.949 305 T HN 0.096 nan 8.240 nan 0.000 0.520 306 P HA 0.398 nan 4.420 nan 0.000 0.278 306 P C -0.740 176.347 177.300 -0.355 0.000 1.266 306 P CA -0.504 62.424 63.100 -0.287 0.000 0.807 306 P CB 0.722 32.309 31.700 -0.188 0.000 1.094 307 T N 0.361 114.576 114.554 -0.564 0.000 2.841 307 T HA 0.531 4.881 4.350 0.000 0.000 0.283 307 T C -0.439 174.107 174.700 -0.257 0.000 1.000 307 T CA -0.230 61.603 62.100 -0.445 0.000 0.977 307 T CB 1.069 69.530 68.868 -0.678 0.000 0.979 307 T HN 0.322 nan 8.240 nan 0.000 0.446 308 T N 1.431 115.930 114.554 -0.092 0.000 2.907 308 T HA 0.824 5.174 4.350 0.000 0.000 0.292 308 T C -0.127 174.594 174.700 0.035 0.000 1.043 308 T CA -0.837 61.257 62.100 -0.011 0.000 1.003 308 T CB 1.937 70.802 68.868 -0.005 0.000 1.084 308 T HN 0.866 nan 8.240 nan 0.000 0.483 309 G N 0.070 108.898 108.800 0.047 0.000 2.718 309 G HA2 0.650 4.610 3.960 0.000 0.000 0.295 309 G HA3 0.650 4.610 3.960 0.000 0.000 0.295 309 G C -0.237 174.631 174.900 -0.054 0.000 1.421 309 G CA -0.689 44.425 45.100 0.023 0.000 0.902 309 G HN 0.697 nan 8.290 nan 0.000 0.501 310 I N -0.713 119.750 120.570 -0.179 0.000 3.873 310 I HA 0.233 4.403 4.170 0.000 0.000 0.284 310 I C 0.480 176.354 176.117 -0.405 0.000 1.186 310 I CA -0.120 60.945 61.300 -0.393 0.000 1.362 310 I CB 0.171 37.753 38.000 -0.697 0.000 1.432 310 I HN 0.394 nan 8.210 nan 0.000 0.454 311 Y N 1.410 121.691 120.300 -0.031 0.000 2.865 311 Y HA 0.411 4.962 4.550 0.001 0.000 0.404 311 Y C 0.903 176.879 175.900 0.126 0.000 1.281 311 Y CA -1.100 57.004 58.100 0.006 0.000 1.502 311 Y CB -0.490 37.981 38.460 0.019 0.000 1.563 311 Y HN -0.237 nan 8.280 nan 0.000 0.763 312 R N 1.062 121.773 120.500 0.353 0.000 2.738 312 R HA 0.078 4.418 4.340 0.000 0.000 0.268 312 R C 0.024 176.497 176.300 0.289 0.000 1.062 312 R CA -0.319 55.970 56.100 0.316 0.000 1.158 312 R CB 0.189 30.592 30.300 0.173 0.000 1.046 312 R HN 0.567 nan 8.270 nan 0.000 0.493 313 E N 0.000 120.352 120.200 0.254 0.000 2.725 313 E HA 0.000 4.350 4.350 0.000 0.000 0.291 313 E CA 0.000 56.519 56.400 0.199 0.000 0.976 313 E CB 0.000 29.755 29.700 0.091 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440