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 3ndy_1_D DATA FIRST_RESID 4 DATA SEQUENCE STAFTGVRDV PAQQIVNEMK VGWNLGNTMD AIGGETNWGN PMTTHAMINK DATA SEQUENCE IKEAGFNTLR LPVTWDGHMG AAPEYTIDQT WMKRVEEIAN YAFDNDMYVI DATA SEQUENCE INLHHENEWL KPFYANEAQV KAQLTKVWTQ IANNFKKYGD HLIFETMNEP DATA SEQUENCE RPVGASLQWT GGSYENREVV NRYNLTAVNA IRATGGNNAT RYIMVPTLAA DATA SEQUENCE SAMSTTINDL VIPNNDSKVI VSLHMYSPYF FAMDINGTSS WGSDYDKSSL DATA SEQUENCE DSEFDAVYNK FVKNGRAVVI GEMGSINKNN TAARVTHAEY YAKSAKARGL DATA SEQUENCE TPIWWDNGYS VAGKAETFGI FNRSNLTWDA PEVMKAFIKG IGGSS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.523 174.600 -0.128 0.000 1.055 4 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 4 S CB 0.000 63.213 63.200 0.022 0.000 0.593 5 T N 1.516 115.963 114.554 -0.178 0.000 3.144 5 T HA 0.373 4.731 4.350 0.013 0.000 0.249 5 T C 1.811 176.155 174.700 -0.593 0.000 1.089 5 T CA 0.550 62.389 62.100 -0.435 0.000 0.989 5 T CB 0.027 68.513 68.868 -0.635 0.000 0.992 5 T HN 0.874 nan 8.240 nan 0.000 0.540 6 A N 1.732 124.128 122.820 -0.707 0.000 1.902 6 A HA 0.179 4.506 4.320 0.013 0.000 0.217 6 A C 0.978 177.856 177.584 -1.176 0.000 1.181 6 A CA 0.724 51.942 52.037 -1.364 0.000 0.623 6 A CB -0.656 17.518 19.000 -1.378 0.000 0.818 6 A HN 0.621 nan 8.150 nan 0.000 0.443 7 F N 0.024 119.776 119.950 -0.330 0.000 2.627 7 F HA 0.220 4.754 4.527 0.011 0.000 0.329 7 F C 1.313 177.013 175.800 -0.166 0.000 1.378 7 F CA 0.134 57.979 58.000 -0.260 0.000 1.134 7 F CB 0.567 39.412 39.000 -0.258 0.000 1.229 7 F HN 0.139 nan 8.300 nan 0.000 0.537 8 T N -2.313 112.212 114.554 -0.048 0.000 3.086 8 T HA 0.515 4.873 4.350 0.013 0.000 0.250 8 T C 1.069 175.789 174.700 0.033 0.000 1.074 8 T CA 0.242 62.330 62.100 -0.020 0.000 0.988 8 T CB -0.069 68.758 68.868 -0.069 0.000 0.988 8 T HN 0.641 nan 8.240 nan 0.000 0.530 9 G N 0.779 109.609 108.800 0.050 0.000 2.782 9 G HA2 -0.058 3.909 3.960 0.013 0.000 0.228 9 G HA3 -0.058 3.909 3.960 0.013 0.000 0.228 9 G C -0.801 174.149 174.900 0.083 0.000 1.372 9 G CA -0.524 44.611 45.100 0.059 0.000 0.862 9 G HN 0.879 nan 8.290 nan 0.000 0.547 10 V N 1.360 121.323 119.914 0.082 0.000 2.443 10 V HA 0.532 4.660 4.120 0.013 0.000 0.293 10 V C 0.839 176.999 176.094 0.110 0.000 1.021 10 V CA -0.697 61.669 62.300 0.109 0.000 0.848 10 V CB 1.382 33.248 31.823 0.073 0.000 0.998 10 V HN 0.869 nan 8.190 nan 0.000 0.424 11 R N 2.121 122.721 120.500 0.166 0.000 2.726 11 R HA 0.295 4.643 4.340 0.013 0.000 0.272 11 R C -0.127 176.268 176.300 0.159 0.000 1.097 11 R CA -0.338 55.853 56.100 0.153 0.000 1.198 11 R CB 0.615 31.012 30.300 0.161 0.000 1.114 11 R HN 0.618 nan 8.270 nan 0.000 0.550 12 D N 0.894 121.365 120.400 0.117 0.000 2.501 12 D HA 0.058 4.706 4.640 0.013 0.000 0.226 12 D C 0.107 176.480 176.300 0.123 0.000 1.198 12 D CA 0.107 54.159 54.000 0.087 0.000 0.830 12 D CB 0.430 41.252 40.800 0.038 0.000 1.014 12 D HN 0.253 nan 8.370 nan 0.000 0.496 13 V N -1.062 118.962 119.914 0.182 0.000 3.185 13 V HA 0.371 4.499 4.120 0.013 0.000 0.305 13 V C -2.387 173.817 176.094 0.183 0.000 1.090 13 V CA -1.577 60.806 62.300 0.138 0.000 1.107 13 V CB -0.025 31.848 31.823 0.084 0.000 1.061 13 V HN -0.183 nan 8.190 nan 0.000 0.480 14 P HA 0.226 nan 4.420 nan 0.000 0.266 14 P C 0.657 178.012 177.300 0.092 0.000 1.195 14 P CA 0.557 63.716 63.100 0.098 0.000 0.768 14 P CB 0.729 32.454 31.700 0.042 0.000 0.838 15 A N 2.723 125.630 122.820 0.145 0.000 1.978 15 A HA -0.279 4.049 4.320 0.013 0.000 0.220 15 A C 2.168 179.702 177.584 -0.085 0.000 1.170 15 A CA 1.915 53.986 52.037 0.057 0.000 0.636 15 A CB -1.190 17.889 19.000 0.132 0.000 0.810 15 A HN 0.558 nan 8.150 nan 0.000 0.448 16 Q N -0.109 119.666 119.800 -0.042 0.000 2.152 16 Q HA -0.260 4.088 4.340 0.013 0.000 0.206 16 Q C 2.114 178.057 176.000 -0.096 0.000 0.985 16 Q CA 2.420 58.187 55.803 -0.060 0.000 0.863 16 Q CB -0.435 28.288 28.738 -0.026 0.000 0.904 16 Q HN 0.795 nan 8.270 nan 0.000 0.422 17 Q N -0.877 118.866 119.800 -0.094 0.000 2.119 17 Q HA -0.136 4.212 4.340 0.013 0.000 0.201 17 Q C 1.718 177.604 176.000 -0.190 0.000 0.972 17 Q CA 1.413 57.152 55.803 -0.106 0.000 0.847 17 Q CB -0.050 28.648 28.738 -0.066 0.000 0.903 17 Q HN 0.452 nan 8.270 nan 0.000 0.433 18 I N 0.300 120.685 120.570 -0.309 0.000 2.226 18 I HA -0.215 3.963 4.170 0.013 0.000 0.245 18 I C 2.353 178.176 176.117 -0.490 0.000 1.100 18 I CA 0.891 61.899 61.300 -0.485 0.000 1.374 18 I CB -1.131 36.392 38.000 -0.794 0.000 1.057 18 I HN 0.148 nan 8.210 nan 0.000 0.413 19 V N 1.602 121.314 119.914 -0.337 0.000 2.407 19 V HA -0.253 3.874 4.120 0.013 0.000 0.248 19 V C 2.275 178.233 176.094 -0.226 0.000 1.055 19 V CA 1.627 63.766 62.300 -0.268 0.000 1.049 19 V CB -0.866 30.859 31.823 -0.163 0.000 0.662 19 V HN 0.402 nan 8.190 nan 0.000 0.455 20 N N 0.417 119.010 118.700 -0.178 0.000 2.069 20 N HA -0.181 4.567 4.740 0.013 0.000 0.191 20 N C 1.838 177.266 175.510 -0.137 0.000 1.031 20 N CA 1.630 54.602 53.050 -0.130 0.000 0.852 20 N CB -0.316 38.117 38.487 -0.090 0.000 1.018 20 N HN 0.604 nan 8.380 nan 0.000 0.423 21 E N 0.255 120.351 120.200 -0.172 0.000 2.106 21 E HA -0.064 4.294 4.350 0.013 0.000 0.192 21 E C 1.949 178.452 176.600 -0.162 0.000 0.984 21 E CA 0.722 57.062 56.400 -0.100 0.000 0.806 21 E CB -0.134 29.569 29.700 0.005 0.000 0.750 21 E HN 0.368 nan 8.360 nan 0.000 0.458 22 M N 0.212 119.523 119.600 -0.482 0.000 2.149 22 M HA -0.230 4.258 4.480 0.013 0.000 0.261 22 M C 1.806 178.048 176.300 -0.096 0.000 1.064 22 M CA 1.526 56.591 55.300 -0.392 0.000 1.102 22 M CB -0.174 32.149 32.600 -0.462 0.000 1.369 22 M HN 0.055 nan 8.290 nan 0.000 0.408 23 K N -1.003 119.331 120.400 -0.110 0.000 9.188 23 K HA -0.246 4.082 4.320 0.013 0.000 0.503 23 K C -0.105 176.460 176.600 -0.058 0.000 0.367 23 K CA 1.749 57.992 56.287 -0.072 0.000 1.958 23 K CB -0.845 31.628 32.500 -0.046 0.000 0.698 23 K HN 0.303 nan 8.250 nan 0.000 1.029 24 V N -0.297 119.624 119.914 0.012 0.000 3.036 24 V HA 0.660 4.787 4.120 0.013 0.000 0.288 24 V C -0.840 175.448 176.094 0.324 0.000 1.407 24 V CA 0.187 62.534 62.300 0.079 0.000 0.983 24 V CB 1.686 33.434 31.823 -0.125 0.000 1.128 24 V HN 0.678 nan 8.190 nan 0.000 0.439 25 G N 3.381 112.473 108.800 0.488 0.000 2.658 25 G HA2 0.711 4.679 3.960 0.013 0.000 0.292 25 G HA3 0.711 4.679 3.960 0.013 0.000 0.292 25 G C -2.321 172.893 174.900 0.524 0.000 1.320 25 G CA -0.748 44.644 45.100 0.487 0.000 0.933 25 G HN 1.203 nan 8.290 nan 0.000 0.476 26 W N 0.937 122.230 121.300 -0.013 0.000 2.839 26 W HA 0.526 5.193 4.660 0.012 0.000 0.334 26 W C -0.857 175.590 176.519 -0.119 0.000 1.064 26 W CA -0.824 56.365 57.345 -0.259 0.000 1.236 26 W CB 1.741 30.708 29.460 -0.822 0.000 1.405 26 W HN 0.364 nan 8.180 nan 0.000 0.478 27 N N 4.779 123.085 118.700 -0.655 0.000 2.455 27 N HA 0.181 4.929 4.740 0.013 0.000 0.280 27 N C -0.813 173.939 175.510 -1.263 0.000 1.055 27 N CA -0.473 52.177 53.050 -0.666 0.000 0.961 27 N CB 1.752 39.953 38.487 -0.475 0.000 1.121 27 N HN 0.517 nan 8.380 nan 0.000 0.476 28 L N 3.058 123.843 121.223 -0.731 0.000 2.391 28 L HA 0.259 4.607 4.340 0.013 0.000 0.249 28 L C 0.785 177.298 176.870 -0.595 0.000 1.308 28 L CA -0.170 54.310 54.840 -0.600 0.000 1.209 28 L CB -0.654 41.308 42.059 -0.162 0.000 1.401 28 L HN 0.468 nan 8.230 nan 0.000 0.416 29 G N 1.217 109.440 108.800 -0.962 0.000 2.503 29 G HA2 0.169 4.137 3.960 0.013 0.000 0.257 29 G HA3 0.169 4.137 3.960 0.013 0.000 0.257 29 G C 0.272 174.933 174.900 -0.399 0.000 1.214 29 G CA -0.475 43.937 45.100 -1.146 0.000 0.839 29 G HN 0.603 nan 8.290 nan 0.000 0.559 30 N N -0.423 118.286 118.700 0.015 0.000 2.727 30 N HA -0.155 4.593 4.740 0.013 0.000 0.249 30 N C 0.810 176.385 175.510 0.109 0.000 1.048 30 N CA 1.460 54.698 53.050 0.312 0.000 0.714 30 N CB -1.021 37.728 38.487 0.437 0.000 0.959 30 N HN 0.586 nan 8.380 nan 0.000 0.544 31 T N -1.686 112.846 114.554 -0.038 0.000 2.977 31 T HA 0.239 4.597 4.350 0.013 0.000 0.152 31 T C 1.643 176.298 174.700 -0.074 0.000 0.867 31 T CA -0.144 61.920 62.100 -0.058 0.000 0.917 31 T CB 0.076 68.895 68.868 -0.081 0.000 2.051 31 T HN -0.054 nan 8.240 nan 0.000 0.350 32 M N 3.011 122.543 119.600 -0.114 0.000 2.460 32 M HA 0.013 4.501 4.480 0.013 0.000 0.263 32 M C 1.441 177.721 176.300 -0.033 0.000 1.071 32 M CA 1.108 56.358 55.300 -0.083 0.000 1.096 32 M CB -1.188 31.208 32.600 -0.340 0.000 1.408 32 M HN 0.485 nan 8.290 nan 0.000 0.463 33 D N 0.221 120.533 120.400 -0.147 0.000 2.347 33 D HA 0.074 4.722 4.640 0.013 0.000 0.213 33 D C 0.572 176.742 176.300 -0.218 0.000 0.985 33 D CA 0.159 54.056 54.000 -0.173 0.000 0.879 33 D CB -0.338 40.229 40.800 -0.389 0.000 0.919 33 D HN 0.161 nan 8.370 nan 0.000 0.526 34 A N 1.613 124.172 122.820 -0.435 0.000 2.520 34 A HA 0.237 4.565 4.320 0.013 0.000 0.245 34 A C 0.620 177.627 177.584 -0.962 0.000 1.072 34 A CA -0.425 50.860 52.037 -1.254 0.000 0.761 34 A CB 0.033 18.432 19.000 -1.001 0.000 1.004 34 A HN 0.115 nan 8.150 nan 0.000 0.499 35 I N 2.215 122.114 120.570 -1.119 0.000 2.741 35 I HA 0.176 4.354 4.170 0.013 0.000 0.288 35 I C 1.536 177.455 176.117 -0.330 0.000 1.192 35 I CA 2.072 63.140 61.300 -0.386 0.000 1.426 35 I CB -0.637 37.353 38.000 -0.017 0.000 1.367 35 I HN 1.118 nan 8.210 nan 0.000 0.563 36 G N 4.192 112.828 108.800 -0.274 0.000 2.213 36 G HA2 -0.012 3.955 3.960 0.013 0.000 0.236 36 G HA3 -0.012 3.955 3.960 0.013 0.000 0.236 36 G C 0.479 175.268 174.900 -0.185 0.000 0.991 36 G CA 0.121 45.084 45.100 -0.229 0.000 0.629 36 G HN 1.635 nan 8.290 nan 0.000 0.517 37 G N -1.151 107.554 108.800 -0.159 0.000 2.326 37 G HA2 0.472 4.439 3.960 0.013 0.000 0.413 37 G HA3 0.472 4.439 3.960 0.013 0.000 0.413 37 G C 0.067 174.994 174.900 0.045 0.000 1.444 37 G CA 0.525 45.623 45.100 -0.003 0.000 1.002 37 G HN 0.827 nan 8.290 nan 0.000 0.649 38 E N -0.941 119.379 120.200 0.200 0.000 2.114 38 E HA -0.213 4.145 4.350 0.013 0.000 0.199 38 E C 2.189 178.815 176.600 0.043 0.000 1.008 38 E CA 2.521 58.987 56.400 0.110 0.000 0.810 38 E CB -0.024 29.730 29.700 0.089 0.000 0.739 38 E HN 0.751 nan 8.360 nan 0.000 0.456 39 T N -3.241 111.344 114.554 0.052 0.000 3.105 39 T HA 0.170 4.528 4.350 0.013 0.000 0.253 39 T C 1.028 175.769 174.700 0.069 0.000 1.047 39 T CA 0.085 62.219 62.100 0.057 0.000 0.944 39 T CB -0.189 68.712 68.868 0.056 0.000 1.016 39 T HN 0.116 nan 8.240 nan 0.000 0.544 40 N N -0.302 118.418 118.700 0.033 0.000 2.381 40 N HA -0.013 4.735 4.740 0.013 0.000 0.182 40 N C 0.122 175.808 175.510 0.293 0.000 1.025 40 N CA 0.689 53.782 53.050 0.071 0.000 0.888 40 N CB 0.091 38.543 38.487 -0.058 0.000 0.965 40 N HN 0.432 nan 8.380 nan 0.000 0.438 41 W N -0.176 121.138 121.300 0.024 0.000 3.067 41 W HA 0.450 5.117 4.660 0.013 0.000 0.417 41 W C 1.126 177.636 176.519 -0.015 0.000 1.029 41 W CA -0.060 57.289 57.345 0.006 0.000 1.992 41 W CB -0.260 29.219 29.460 0.031 0.000 1.122 41 W HN 0.061 nan 8.180 nan 0.000 0.681 42 G N 0.612 109.521 108.800 0.182 0.000 2.176 42 G HA2 -0.265 3.702 3.960 0.013 0.000 0.232 42 G HA3 -0.265 3.702 3.960 0.013 0.000 0.232 42 G C 0.383 175.331 174.900 0.079 0.000 0.986 42 G CA -0.428 44.726 45.100 0.090 0.000 0.643 42 G HN 0.157 nan 8.290 nan 0.000 0.522 43 N N 2.189 120.949 118.700 0.098 0.000 2.529 43 N HA 0.439 5.187 4.740 0.013 0.000 0.278 43 N C -2.083 173.462 175.510 0.058 0.000 1.146 43 N CA -0.791 52.303 53.050 0.074 0.000 0.980 43 N CB 1.645 40.178 38.487 0.076 0.000 1.124 43 N HN 0.237 nan 8.380 nan 0.000 0.458 44 P HA 0.087 nan 4.420 nan 0.000 0.274 44 P C -0.125 177.201 177.300 0.044 0.000 1.256 44 P CA -0.425 62.697 63.100 0.036 0.000 0.795 44 P CB 0.942 32.653 31.700 0.018 0.000 1.038 45 M N 0.753 120.378 119.600 0.042 0.000 2.248 45 M HA 0.060 4.548 4.480 0.013 0.000 0.345 45 M C -0.205 176.132 176.300 0.061 0.000 1.243 45 M CA 0.521 55.851 55.300 0.050 0.000 1.090 45 M CB -0.024 32.606 32.600 0.050 0.000 1.683 45 M HN 0.275 nan 8.290 nan 0.000 0.450 46 T N 3.745 118.349 114.554 0.084 0.000 2.916 46 T HA 0.300 4.658 4.350 0.013 0.000 0.303 46 T C 0.122 174.908 174.700 0.143 0.000 1.025 46 T CA -0.305 61.868 62.100 0.122 0.000 1.142 46 T CB 0.279 69.239 68.868 0.154 0.000 0.947 46 T HN 0.786 nan 8.240 nan 0.000 0.544 47 T N -0.754 113.797 114.554 -0.005 0.000 2.924 47 T HA 0.342 4.700 4.350 0.013 0.000 0.291 47 T C 0.952 175.256 174.700 -0.661 0.000 1.045 47 T CA -0.861 61.093 62.100 -0.243 0.000 1.015 47 T CB 1.471 70.260 68.868 -0.131 0.000 1.103 47 T HN 0.585 nan 8.240 nan 0.000 0.496 48 H N 1.255 119.597 119.070 -1.213 0.000 2.387 48 H HA -0.027 4.537 4.556 0.013 0.000 0.299 48 H C 2.254 177.326 175.328 -0.427 0.000 1.099 48 H CA 2.248 57.672 56.048 -1.041 0.000 1.315 48 H CB -0.540 28.817 29.762 -0.676 0.000 1.380 48 H HN 0.813 nan 8.280 nan 0.000 0.513 49 A N 0.706 123.455 122.820 -0.117 0.000 1.933 49 A HA -0.184 4.144 4.320 0.013 0.000 0.218 49 A C 2.764 180.309 177.584 -0.064 0.000 1.175 49 A CA 1.694 53.694 52.037 -0.063 0.000 0.628 49 A CB -0.660 18.302 19.000 -0.064 0.000 0.814 49 A HN 0.432 nan 8.150 nan 0.000 0.444 50 M N -0.509 119.042 119.600 -0.082 0.000 2.080 50 M HA -0.146 4.342 4.480 0.013 0.000 0.260 50 M C 1.876 177.993 176.300 -0.305 0.000 1.068 50 M CA 1.377 56.636 55.300 -0.067 0.000 1.109 50 M CB -0.493 32.125 32.600 0.030 0.000 1.342 50 M HN 0.302 nan 8.290 nan 0.000 0.405 51 I N 0.653 121.077 120.570 -0.243 0.000 2.361 51 I HA -0.237 3.941 4.170 0.013 0.000 0.251 51 I C 1.860 177.859 176.117 -0.195 0.000 1.133 51 I CA 1.358 62.508 61.300 -0.250 0.000 1.413 51 I CB -1.918 35.995 38.000 -0.146 0.000 1.073 51 I HN 0.317 nan 8.210 nan 0.000 0.424 52 N N 1.548 120.190 118.700 -0.097 0.000 2.061 52 N HA -0.189 4.559 4.740 0.013 0.000 0.193 52 N C 1.729 177.194 175.510 -0.075 0.000 1.030 52 N CA 1.208 54.239 53.050 -0.032 0.000 0.856 52 N CB -0.267 38.231 38.487 0.018 0.000 1.023 52 N HN 0.312 nan 8.380 nan 0.000 0.424 53 K N 0.445 120.755 120.400 -0.150 0.000 2.148 53 K HA 0.002 4.329 4.320 0.013 0.000 0.204 53 K C 1.874 178.375 176.600 -0.166 0.000 1.050 53 K CA 0.460 56.669 56.287 -0.131 0.000 0.942 53 K CB -0.260 32.131 32.500 -0.182 0.000 0.724 53 K HN 0.218 nan 8.250 nan 0.000 0.446 54 I N 1.471 121.774 120.570 -0.446 0.000 2.179 54 I HA -0.249 3.929 4.170 0.013 0.000 0.242 54 I C 2.375 178.520 176.117 0.046 0.000 1.088 54 I CA 1.271 62.353 61.300 -0.363 0.000 1.357 54 I CB -1.027 36.550 38.000 -0.706 0.000 1.051 54 I HN 0.088 nan 8.210 nan 0.000 0.409 55 K N 1.726 122.124 120.400 -0.005 0.000 2.032 55 K HA -0.196 4.132 4.320 0.013 0.000 0.209 55 K C 1.949 178.584 176.600 0.059 0.000 1.048 55 K CA 1.658 57.980 56.287 0.059 0.000 0.927 55 K CB -0.302 32.218 32.500 0.034 0.000 0.712 55 K HN 0.341 nan 8.250 nan 0.000 0.441 56 E N -0.527 119.702 120.200 0.048 0.000 2.204 56 E HA -0.146 4.212 4.350 0.013 0.000 0.195 56 E C 1.747 178.368 176.600 0.036 0.000 0.990 56 E CA 1.001 57.428 56.400 0.046 0.000 0.821 56 E CB -0.165 29.569 29.700 0.058 0.000 0.750 56 E HN 0.466 nan 8.360 nan 0.000 0.477 57 A N 0.082 122.950 122.820 0.081 0.000 2.119 57 A HA 0.127 4.455 4.320 0.013 0.000 0.217 57 A C 1.841 179.294 177.584 -0.218 0.000 1.153 57 A CA 1.171 53.174 52.037 -0.056 0.000 0.692 57 A CB -0.161 18.820 19.000 -0.032 0.000 0.799 57 A HN 0.374 nan 8.150 nan 0.000 0.458 58 G N -2.797 105.918 108.800 -0.142 0.000 2.205 58 G HA2 -0.138 3.830 3.960 0.013 0.000 0.180 58 G HA3 -0.138 3.830 3.960 0.013 0.000 0.180 58 G C -0.097 174.656 174.900 -0.244 0.000 1.004 58 G CA -0.263 44.704 45.100 -0.221 0.000 0.670 58 G HN 0.251 nan 8.290 nan 0.000 0.496 59 F N 1.094 121.037 119.950 -0.012 0.000 2.438 59 F HA 0.529 5.064 4.527 0.012 0.000 0.356 59 F C 1.200 177.034 175.800 0.057 0.000 1.099 59 F CA -0.294 57.735 58.000 0.048 0.000 1.185 59 F CB 1.355 40.418 39.000 0.105 0.000 1.115 59 F HN 0.035 nan 8.300 nan 0.000 0.526 60 N N 0.409 119.254 118.700 0.241 0.000 2.220 60 N HA 0.065 4.813 4.740 0.013 0.000 0.195 60 N C -0.607 175.062 175.510 0.266 0.000 1.123 60 N CA 0.312 53.490 53.050 0.215 0.000 0.874 60 N CB 0.510 39.104 38.487 0.179 0.000 0.995 60 N HN 0.496 nan 8.380 nan 0.000 0.498 61 T N 0.533 115.249 114.554 0.271 0.000 2.848 61 T HA 0.397 4.755 4.350 0.013 0.000 0.285 61 T C -1.274 173.554 174.700 0.214 0.000 0.995 61 T CA -0.528 61.717 62.100 0.241 0.000 0.970 61 T CB 1.890 70.870 68.868 0.186 0.000 0.976 61 T HN -0.025 nan 8.240 nan 0.000 0.441 62 L N 3.784 125.094 121.223 0.144 0.000 2.265 62 L HA 0.582 4.930 4.340 0.013 0.000 0.289 62 L C 0.139 177.049 176.870 0.066 0.000 1.033 62 L CA -0.568 54.340 54.840 0.112 0.000 0.814 62 L CB 0.748 42.828 42.059 0.035 0.000 1.203 62 L HN 0.536 nan 8.230 nan 0.000 0.423 63 R N 4.479 125.017 120.500 0.063 0.000 2.265 63 R HA 0.448 4.796 4.340 0.013 0.000 0.314 63 R C -1.116 175.171 176.300 -0.021 0.000 1.053 63 R CA -0.594 55.529 56.100 0.038 0.000 0.931 63 R CB 0.755 31.093 30.300 0.063 0.000 1.024 63 R HN 0.660 nan 8.270 nan 0.000 0.457 64 L N 8.184 129.394 121.223 -0.021 0.000 2.426 64 L HA 0.483 4.831 4.340 0.013 0.000 0.255 64 L C -2.448 174.390 176.870 -0.055 0.000 1.080 64 L CA -2.750 52.045 54.840 -0.075 0.000 0.960 64 L CB 1.049 43.044 42.059 -0.107 0.000 1.326 64 L HN 0.561 nan 8.230 nan 0.000 0.441 65 P HA 0.216 nan 4.420 nan 0.000 0.271 65 P C -1.064 176.134 177.300 -0.169 0.000 1.216 65 P CA 0.036 63.079 63.100 -0.095 0.000 0.771 65 P CB 1.226 32.738 31.700 -0.314 0.000 0.864 66 V N 3.351 123.207 119.914 -0.096 0.000 2.623 66 V HA 0.297 4.425 4.120 0.013 0.000 0.304 66 V C 0.021 175.970 176.094 -0.242 0.000 1.054 66 V CA -0.410 61.714 62.300 -0.293 0.000 0.882 66 V CB 2.161 33.604 31.823 -0.633 0.000 1.002 66 V HN 0.419 nan 8.190 nan 0.000 0.424 67 T N 4.258 118.717 114.554 -0.158 0.000 2.733 67 T HA 0.226 4.584 4.350 0.013 0.000 0.294 67 T C 0.272 174.949 174.700 -0.039 0.000 0.956 67 T CA 0.079 62.186 62.100 0.011 0.000 0.987 67 T CB 0.675 69.599 68.868 0.092 0.000 0.920 67 T HN 0.744 nan 8.240 nan 0.000 0.470 68 W N 0.731 122.174 121.300 0.239 0.000 2.704 68 W HA 0.178 4.845 4.660 0.012 0.000 0.266 68 W C 0.905 177.496 176.519 0.120 0.000 1.266 68 W CA -0.534 56.933 57.345 0.203 0.000 1.377 68 W CB 0.033 29.561 29.460 0.112 0.000 1.082 68 W HN 0.495 nan 8.180 nan 0.000 0.608 69 D N 0.043 120.657 120.400 0.356 0.000 2.487 69 D HA 0.258 4.906 4.640 0.013 0.000 0.243 69 D C 1.318 177.600 176.300 -0.030 0.000 1.154 69 D CA 2.056 56.180 54.000 0.205 0.000 0.876 69 D CB 0.674 41.681 40.800 0.346 0.000 1.161 69 D HN 0.283 nan 8.370 nan 0.000 0.478 70 G N 3.777 112.486 108.800 -0.151 0.000 2.195 70 G HA2 -0.216 3.752 3.960 0.013 0.000 0.224 70 G HA3 -0.216 3.752 3.960 0.013 0.000 0.224 70 G C 0.711 175.198 174.900 -0.688 0.000 0.990 70 G CA 0.089 44.943 45.100 -0.409 0.000 0.639 70 G HN 0.670 nan 8.290 nan 0.000 0.514 71 H N -0.298 118.628 119.070 -0.239 0.000 2.649 71 H HA 0.399 4.963 4.556 0.013 0.000 0.258 71 H C 1.017 176.310 175.328 -0.058 0.000 1.165 71 H CA 0.746 56.634 56.048 -0.266 0.000 1.006 71 H CB 0.160 29.536 29.762 -0.643 0.000 1.743 71 H HN 0.721 nan 8.280 nan 0.000 0.609 72 M N -1.166 118.451 119.600 0.027 0.000 2.550 72 M HA 0.678 5.166 4.480 0.013 0.000 0.292 72 M C -0.186 176.114 176.300 -0.000 0.000 1.221 72 M CA -1.031 54.295 55.300 0.044 0.000 0.873 72 M CB 2.334 34.963 32.600 0.049 0.000 1.727 72 M HN -0.036 nan 8.290 nan 0.000 0.459 73 G N 0.951 109.747 108.800 -0.008 0.000 2.516 73 G HA2 0.639 4.606 3.960 0.013 0.000 0.276 73 G HA3 0.639 4.606 3.960 0.013 0.000 0.276 73 G C -0.474 174.363 174.900 -0.105 0.000 1.390 73 G CA -0.311 44.755 45.100 -0.056 0.000 1.050 73 G HN 1.058 nan 8.290 nan 0.000 0.519 74 A N -1.260 121.445 122.820 -0.192 0.000 2.252 74 A HA 0.762 5.090 4.320 0.013 0.000 0.305 74 A C 0.862 178.013 177.584 -0.722 0.000 1.097 74 A CA 0.224 52.067 52.037 -0.323 0.000 0.849 74 A CB 0.246 19.124 19.000 -0.203 0.000 1.142 74 A HN 1.834 nan 8.150 nan 0.000 0.499 75 A N 0.609 122.819 122.820 -1.016 0.000 2.507 75 A HA 0.431 4.759 4.320 0.013 0.000 0.235 75 A C -0.934 176.359 177.584 -0.484 0.000 1.070 75 A CA -0.116 51.274 52.037 -1.079 0.000 0.768 75 A CB -0.423 18.251 19.000 -0.543 0.000 1.011 75 A HN 0.676 nan 8.150 nan 0.000 0.502 76 P HA 0.043 nan 4.420 nan 0.000 0.239 76 P C 0.561 177.711 177.300 -0.249 0.000 1.188 76 P CA 0.584 63.518 63.100 -0.276 0.000 0.794 76 P CB 0.426 32.061 31.700 -0.109 0.000 0.937 77 E N -0.570 119.476 120.200 -0.257 0.000 2.230 77 E HA -0.036 4.322 4.350 0.013 0.000 0.192 77 E C 0.122 176.708 176.600 -0.024 0.000 0.987 77 E CA 0.084 56.423 56.400 -0.102 0.000 0.841 77 E CB -0.658 28.994 29.700 -0.081 0.000 0.783 77 E HN 0.275 nan 8.360 nan 0.000 0.481 78 Y N 0.922 121.152 120.300 -0.116 0.000 3.054 78 Y HA -0.234 4.324 4.550 0.013 0.000 0.210 78 Y C 0.047 175.874 175.900 -0.121 0.000 1.212 78 Y CA 0.700 58.707 58.100 -0.155 0.000 1.118 78 Y CB -2.599 35.715 38.460 -0.243 0.000 1.292 78 Y HN -0.211 nan 8.280 nan 0.000 0.533 79 T N 1.771 116.328 114.554 0.005 0.000 2.867 79 T HA 0.313 4.671 4.350 0.013 0.000 0.297 79 T C 0.868 175.593 174.700 0.041 0.000 0.989 79 T CA -0.240 61.867 62.100 0.012 0.000 1.159 79 T CB 0.502 69.367 68.868 -0.004 0.000 0.928 79 T HN 0.233 nan 8.240 nan 0.000 0.538 80 I N 3.211 123.818 120.570 0.061 0.000 2.474 80 I HA 0.079 4.257 4.170 0.013 0.000 0.287 80 I C 1.123 177.341 176.117 0.168 0.000 1.048 80 I CA -0.557 60.828 61.300 0.143 0.000 1.383 80 I CB 0.614 38.718 38.000 0.174 0.000 1.412 80 I HN 0.600 nan 8.210 nan 0.000 0.531 81 D N 5.535 126.060 120.400 0.208 0.000 2.520 81 D HA -0.131 4.517 4.640 0.013 0.000 0.243 81 D C 0.824 177.261 176.300 0.228 0.000 1.160 81 D CA 0.264 54.382 54.000 0.197 0.000 0.877 81 D CB 1.062 41.994 40.800 0.220 0.000 1.150 81 D HN 0.535 nan 8.370 nan 0.000 0.494 82 Q N 2.710 122.599 119.800 0.148 0.000 2.170 82 Q HA -0.164 4.184 4.340 0.013 0.000 0.203 82 Q C 2.007 178.078 176.000 0.119 0.000 0.976 82 Q CA 2.370 58.244 55.803 0.119 0.000 0.858 82 Q CB -0.280 28.501 28.738 0.072 0.000 0.907 82 Q HN 0.696 nan 8.270 nan 0.000 0.433 83 T N -2.696 111.938 114.554 0.132 0.000 2.857 83 T HA -0.159 4.199 4.350 0.013 0.000 0.266 83 T C 1.573 176.357 174.700 0.140 0.000 1.048 83 T CA 0.910 63.079 62.100 0.114 0.000 1.139 83 T CB -0.866 68.069 68.868 0.112 0.000 0.874 83 T HN 0.554 nan 8.240 nan 0.000 0.455 84 W N 1.158 122.451 121.300 -0.011 0.000 2.355 84 W HA -0.157 4.512 4.660 0.014 0.000 0.309 84 W C 2.175 178.675 176.519 -0.033 0.000 1.206 84 W CA 1.467 58.753 57.345 -0.098 0.000 1.284 84 W CB -0.378 28.974 29.460 -0.181 0.000 1.145 84 W HN 0.310 nan 8.180 nan 0.000 0.502 85 M N 1.977 121.683 119.600 0.176 0.000 2.080 85 M HA -0.243 4.245 4.480 0.013 0.000 0.260 85 M C 1.829 178.123 176.300 -0.011 0.000 1.068 85 M CA 1.947 57.343 55.300 0.161 0.000 1.109 85 M CB -0.594 32.125 32.600 0.198 0.000 1.342 85 M HN -0.342 nan 8.290 nan 0.000 0.405 86 K N -0.270 120.111 120.400 -0.032 0.000 2.148 86 K HA -0.104 4.224 4.320 0.013 0.000 0.204 86 K C 2.137 178.664 176.600 -0.121 0.000 1.050 86 K CA 1.203 57.451 56.287 -0.066 0.000 0.942 86 K CB -0.734 31.750 32.500 -0.027 0.000 0.724 86 K HN 0.293 nan 8.250 nan 0.000 0.446 87 R N 1.303 121.688 120.500 -0.192 0.000 2.073 87 R HA -0.053 4.295 4.340 0.013 0.000 0.234 87 R C 2.025 178.102 176.300 -0.371 0.000 1.134 87 R CA 1.284 57.212 56.100 -0.287 0.000 0.952 87 R CB -0.908 29.177 30.300 -0.358 0.000 0.850 87 R HN -0.035 nan 8.270 nan 0.000 0.433 88 V N 1.139 120.780 119.914 -0.454 0.000 2.282 88 V HA -0.260 3.868 4.120 0.013 0.000 0.249 88 V C 2.378 178.436 176.094 -0.061 0.000 1.057 88 V CA 2.371 64.478 62.300 -0.322 0.000 1.032 88 V CB -0.648 31.041 31.823 -0.223 0.000 0.645 88 V HN 0.540 nan 8.190 nan 0.000 0.447 89 E N -0.056 120.183 120.200 0.065 0.000 2.110 89 E HA -0.285 4.073 4.350 0.013 0.000 0.193 89 E C 2.244 178.824 176.600 -0.033 0.000 0.988 89 E CA 1.525 57.999 56.400 0.124 0.000 0.804 89 E CB -0.093 29.528 29.700 -0.131 0.000 0.745 89 E HN 0.742 nan 8.360 nan 0.000 0.458 90 E N 0.411 120.516 120.200 -0.159 0.000 2.031 90 E HA -0.205 4.153 4.350 0.013 0.000 0.193 90 E C 2.135 178.317 176.600 -0.697 0.000 0.994 90 E CA 1.525 57.744 56.400 -0.302 0.000 0.800 90 E CB -0.132 29.408 29.700 -0.268 0.000 0.752 90 E HN 0.360 nan 8.360 nan 0.000 0.447 91 I N 1.040 121.185 120.570 -0.708 0.000 2.208 91 I HA -0.283 3.895 4.170 0.013 0.000 0.245 91 I C 2.610 178.412 176.117 -0.524 0.000 1.097 91 I CA 1.014 61.825 61.300 -0.816 0.000 1.363 91 I CB -0.412 37.349 38.000 -0.398 0.000 1.051 91 I HN 0.208 nan 8.210 nan 0.000 0.413 92 A N 0.949 123.545 122.820 -0.372 0.000 1.908 92 A HA -0.235 4.093 4.320 0.013 0.000 0.218 92 A C 2.081 179.355 177.584 -0.517 0.000 1.181 92 A CA 1.968 53.738 52.037 -0.445 0.000 0.627 92 A CB -0.718 18.114 19.000 -0.280 0.000 0.818 92 A HN 0.457 nan 8.150 nan 0.000 0.445 93 N N -1.241 117.349 118.700 -0.183 0.000 2.396 93 N HA -0.120 4.628 4.740 0.013 0.000 0.180 93 N C 1.394 176.890 175.510 -0.023 0.000 1.028 93 N CA 1.105 54.189 53.050 0.058 0.000 0.893 93 N CB -0.364 38.231 38.487 0.180 0.000 0.967 93 N HN 0.559 nan 8.380 nan 0.000 0.440 94 Y N 1.483 121.617 120.300 -0.278 0.000 2.151 94 Y HA -0.141 4.417 4.550 0.012 0.000 0.284 94 Y C 2.504 178.136 175.900 -0.446 0.000 1.166 94 Y CA 0.577 58.301 58.100 -0.626 0.000 1.163 94 Y CB -1.045 37.112 38.460 -0.505 0.000 0.974 94 Y HN 0.032 nan 8.280 nan 0.000 0.511 95 A N -0.764 121.947 122.820 -0.181 0.000 1.930 95 A HA -0.066 4.262 4.320 0.013 0.000 0.215 95 A C 1.958 179.470 177.584 -0.119 0.000 1.176 95 A CA 0.929 52.852 52.037 -0.190 0.000 0.632 95 A CB -1.099 17.735 19.000 -0.277 0.000 0.819 95 A HN 0.290 nan 8.150 nan 0.000 0.445 96 F N 1.098 121.028 119.950 -0.033 0.000 2.171 96 F HA -0.123 4.412 4.527 0.013 0.000 0.300 96 F C 1.809 177.587 175.800 -0.037 0.000 1.090 96 F CA 1.178 59.144 58.000 -0.057 0.000 1.293 96 F CB -0.707 38.251 39.000 -0.070 0.000 1.013 96 F HN 0.209 nan 8.300 nan 0.000 0.486 97 D N -0.401 120.105 120.400 0.177 0.000 2.218 97 D HA -0.143 4.505 4.640 0.013 0.000 0.204 97 D C 1.432 177.812 176.300 0.132 0.000 0.976 97 D CA 0.918 55.022 54.000 0.174 0.000 0.853 97 D CB -0.399 40.584 40.800 0.305 0.000 0.939 97 D HN 0.276 nan 8.370 nan 0.000 0.481 98 N N 1.039 119.795 118.700 0.093 0.000 2.268 98 N HA -0.048 4.700 4.740 0.013 0.000 0.204 98 N C -0.567 174.977 175.510 0.057 0.000 1.124 98 N CA 0.150 53.243 53.050 0.071 0.000 0.838 98 N CB 0.585 39.101 38.487 0.048 0.000 0.994 98 N HN 0.019 nan 8.380 nan 0.000 0.489 99 D N 0.577 121.008 120.400 0.051 0.000 2.772 99 D HA -0.184 4.464 4.640 0.013 0.000 0.233 99 D C 0.096 176.427 176.300 0.052 0.000 1.143 99 D CA 0.900 54.904 54.000 0.006 0.000 0.700 99 D CB -1.297 39.498 40.800 -0.007 0.000 1.076 99 D HN 0.407 nan 8.370 nan 0.000 0.430 100 M N -0.905 118.756 119.600 0.101 0.000 2.494 100 M HA 0.416 4.904 4.480 0.013 0.000 0.300 100 M C 0.459 176.887 176.300 0.213 0.000 1.189 100 M CA -0.696 54.701 55.300 0.162 0.000 0.982 100 M CB 0.813 33.480 32.600 0.112 0.000 1.534 100 M HN -0.154 nan 8.290 nan 0.000 0.488 101 Y N -0.062 120.376 120.300 0.229 0.000 2.307 101 Y HA 0.465 5.021 4.550 0.009 0.000 0.324 101 Y C -0.143 175.801 175.900 0.073 0.000 1.238 101 Y CA -0.421 57.797 58.100 0.196 0.000 1.280 101 Y CB 0.984 39.480 38.460 0.061 0.000 1.248 101 Y HN 0.220 nan 8.280 nan 0.000 0.508 102 V N 4.762 124.793 119.914 0.195 0.000 2.588 102 V HA 0.409 4.537 4.120 0.013 0.000 0.304 102 V C -0.513 175.618 176.094 0.061 0.000 1.042 102 V CA -0.987 61.303 62.300 -0.017 0.000 0.877 102 V CB 1.831 33.421 31.823 -0.388 0.000 0.996 102 V HN 0.525 nan 8.190 nan 0.000 0.425 103 I N 5.495 126.096 120.570 0.052 0.000 2.378 103 I HA 0.519 4.697 4.170 0.013 0.000 0.291 103 I C -0.633 175.544 176.117 0.100 0.000 0.992 103 I CA -0.298 61.058 61.300 0.093 0.000 1.154 103 I CB 1.646 39.715 38.000 0.114 0.000 1.315 103 I HN 0.403 nan 8.210 nan 0.000 0.448 104 I N 6.709 127.392 120.570 0.188 0.000 2.406 104 I HA 0.356 4.534 4.170 0.013 0.000 0.290 104 I C -0.453 175.923 176.117 0.432 0.000 0.999 104 I CA -0.555 60.893 61.300 0.247 0.000 1.124 104 I CB 1.577 39.689 38.000 0.186 0.000 1.289 104 I HN 0.655 nan 8.210 nan 0.000 0.441 105 N N 7.324 126.257 118.700 0.388 0.000 3.002 105 N HA 0.599 5.347 4.740 0.013 0.000 0.331 105 N C -1.302 174.493 175.510 0.476 0.000 1.384 105 N CA -0.795 52.531 53.050 0.461 0.000 0.780 105 N CB 0.886 39.594 38.487 0.369 0.000 1.492 105 N HN 0.393 nan 8.380 nan 0.000 0.608 106 L N -0.101 121.366 121.223 0.407 0.000 2.317 106 L HA 0.432 4.779 4.340 0.013 0.000 0.281 106 L C 0.354 177.400 176.870 0.293 0.000 1.024 106 L CA -0.665 54.426 54.840 0.418 0.000 0.810 106 L CB 1.428 43.632 42.059 0.241 0.000 1.240 106 L HN 0.714 nan 8.230 nan 0.000 0.427 107 H N 0.887 120.042 119.070 0.142 0.000 4.112 107 H HA 0.255 4.819 4.556 0.013 0.000 0.171 107 H C 0.294 175.580 175.328 -0.070 0.000 1.324 107 H CA 0.098 56.123 56.048 -0.038 0.000 1.445 107 H CB 0.658 30.323 29.762 -0.161 0.000 1.557 107 H HN 0.474 nan 8.280 nan 0.000 0.421 108 H N 2.074 121.257 119.070 0.189 0.000 2.970 108 H HA 0.098 4.662 4.556 0.013 0.000 0.226 108 H C -0.012 175.338 175.328 0.037 0.000 1.909 108 H CA 0.111 56.206 56.048 0.079 0.000 1.388 108 H CB -0.135 29.731 29.762 0.173 0.000 1.773 108 H HN 0.516 nan 8.280 nan 0.000 0.559 109 E N 0.628 120.831 120.200 0.005 0.000 2.444 109 E HA -0.005 4.353 4.350 0.013 0.000 0.191 109 E C 0.855 177.169 176.600 -0.477 0.000 1.041 109 E CA -0.135 56.136 56.400 -0.214 0.000 0.883 109 E CB 0.083 29.506 29.700 -0.462 0.000 1.024 109 E HN 0.548 nan 8.360 nan 0.000 0.470 110 N N 1.507 120.086 118.700 -0.201 0.000 2.443 110 N HA -0.137 4.611 4.740 0.013 0.000 0.184 110 N C 1.420 176.860 175.510 -0.116 0.000 1.037 110 N CA 0.686 53.630 53.050 -0.177 0.000 0.896 110 N CB 0.081 38.520 38.487 -0.080 0.000 0.959 110 N HN 0.152 nan 8.380 nan 0.000 0.442 111 E N -0.084 120.093 120.200 -0.038 0.000 2.204 111 E HA -0.138 4.220 4.350 0.013 0.000 0.194 111 E C 1.300 177.981 176.600 0.135 0.000 0.989 111 E CA 0.877 57.318 56.400 0.067 0.000 0.824 111 E CB -0.088 29.694 29.700 0.136 0.000 0.756 111 E HN 0.779 nan 8.360 nan 0.000 0.477 112 W N -0.604 120.704 121.300 0.013 0.000 2.942 112 W HA 0.303 4.971 4.660 0.012 0.000 0.260 112 W C 0.543 177.049 176.519 -0.021 0.000 1.101 112 W CA -0.403 56.938 57.345 -0.007 0.000 1.436 112 W CB -0.145 29.293 29.460 -0.037 0.000 0.883 112 W HN -0.200 nan 8.180 nan 0.000 0.646 113 L N 4.126 124.929 121.223 -0.701 0.000 2.389 113 L HA 0.325 4.673 4.340 0.013 0.000 0.265 113 L C -0.412 176.340 176.870 -0.197 0.000 1.167 113 L CA 0.178 54.607 54.840 -0.685 0.000 1.045 113 L CB -0.054 41.331 42.059 -1.124 0.000 1.351 113 L HN -0.214 nan 8.230 nan 0.000 0.419 114 K N 5.505 125.930 120.400 0.042 0.000 2.265 114 K HA 0.404 4.732 4.320 0.013 0.000 0.267 114 K C -2.359 174.419 176.600 0.296 0.000 0.994 114 K CA -1.687 54.717 56.287 0.196 0.000 0.860 114 K CB 1.354 34.005 32.500 0.253 0.000 1.099 114 K HN 0.220 nan 8.250 nan 0.000 0.448 115 P HA 0.164 nan 4.420 nan 0.000 0.219 115 P C -1.221 175.715 177.300 -0.608 0.000 1.832 115 P CA -0.128 62.815 63.100 -0.261 0.000 1.014 115 P CB -0.217 31.245 31.700 -0.397 0.000 1.939 116 F N -0.182 119.681 119.950 -0.144 0.000 2.588 116 F HA 0.284 4.820 4.527 0.013 0.000 0.310 116 F C 1.413 177.140 175.800 -0.121 0.000 1.082 116 F CA -0.892 56.979 58.000 -0.215 0.000 0.929 116 F CB 1.129 40.071 39.000 -0.098 0.000 1.254 116 F HN -0.101 nan 8.300 nan 0.000 0.455 117 Y N 1.172 121.561 120.300 0.148 0.000 2.151 117 Y HA -0.248 4.310 4.550 0.013 0.000 0.284 117 Y C 2.296 178.270 175.900 0.123 0.000 1.166 117 Y CA 1.518 59.673 58.100 0.091 0.000 1.163 117 Y CB -1.254 37.247 38.460 0.069 0.000 0.974 117 Y HN 0.672 nan 8.280 nan 0.000 0.511 118 A N 0.320 123.313 122.820 0.289 0.000 1.978 118 A HA -0.245 4.082 4.320 0.013 0.000 0.220 118 A C 1.834 179.521 177.584 0.173 0.000 1.170 118 A CA 2.144 54.293 52.037 0.186 0.000 0.636 118 A CB -0.908 18.160 19.000 0.114 0.000 0.810 118 A HN 0.627 nan 8.150 nan 0.000 0.448 119 N N -0.988 117.840 118.700 0.213 0.000 2.392 119 N HA 0.027 4.775 4.740 0.013 0.000 0.177 119 N C 1.545 177.209 175.510 0.255 0.000 1.066 119 N CA 0.611 53.790 53.050 0.216 0.000 0.895 119 N CB -0.062 38.571 38.487 0.244 0.000 0.988 119 N HN 0.706 nan 8.380 nan 0.000 0.457 120 E N 1.589 121.961 120.200 0.287 0.000 2.065 120 E HA -0.300 4.058 4.350 0.013 0.000 0.201 120 E C 1.887 178.658 176.600 0.285 0.000 1.016 120 E CA 1.538 58.154 56.400 0.359 0.000 0.818 120 E CB -0.097 29.763 29.700 0.266 0.000 0.749 120 E HN 0.402 nan 8.360 nan 0.000 0.453 121 A N 1.192 124.129 122.820 0.196 0.000 1.883 121 A HA -0.258 4.069 4.320 0.013 0.000 0.217 121 A C 2.229 179.891 177.584 0.129 0.000 1.186 121 A CA 1.872 53.997 52.037 0.146 0.000 0.624 121 A CB -0.719 18.349 19.000 0.113 0.000 0.822 121 A HN 0.431 nan 8.150 nan 0.000 0.444 122 Q N 0.052 119.932 119.800 0.132 0.000 2.123 122 Q HA -0.083 4.265 4.340 0.013 0.000 0.199 122 Q C 2.092 178.148 176.000 0.093 0.000 0.966 122 Q CA 1.929 57.804 55.803 0.119 0.000 0.845 122 Q CB -0.350 28.465 28.738 0.129 0.000 0.907 122 Q HN 0.401 nan 8.270 nan 0.000 0.439 123 V N 1.591 121.569 119.914 0.106 0.000 2.343 123 V HA -0.245 3.883 4.120 0.013 0.000 0.247 123 V C 2.414 178.463 176.094 -0.074 0.000 1.051 123 V CA 2.024 64.342 62.300 0.030 0.000 1.036 123 V CB -0.476 31.279 31.823 -0.112 0.000 0.654 123 V HN 0.316 nan 8.190 nan 0.000 0.451 124 K N 0.176 120.562 120.400 -0.023 0.000 2.103 124 K HA -0.157 4.170 4.320 0.013 0.000 0.207 124 K C 2.283 178.890 176.600 0.012 0.000 1.048 124 K CA 1.490 57.786 56.287 0.015 0.000 0.930 124 K CB -0.400 32.176 32.500 0.126 0.000 0.716 124 K HN 0.494 nan 8.250 nan 0.000 0.444 125 A N 1.113 123.947 122.820 0.023 0.000 1.898 125 A HA -0.239 4.089 4.320 0.013 0.000 0.216 125 A C 2.112 179.657 177.584 -0.065 0.000 1.181 125 A CA 1.479 53.534 52.037 0.029 0.000 0.620 125 A CB -0.474 18.580 19.000 0.089 0.000 0.819 125 A HN 0.352 nan 8.150 nan 0.000 0.442 126 Q N -1.094 118.550 119.800 -0.260 0.000 2.079 126 Q HA -0.127 4.221 4.340 0.013 0.000 0.200 126 Q C 1.965 177.645 176.000 -0.533 0.000 0.974 126 Q CA 1.416 56.727 55.803 -0.820 0.000 0.840 126 Q CB -0.199 27.740 28.738 -1.332 0.000 0.898 126 Q HN 0.496 nan 8.270 nan 0.000 0.430 127 L N 0.343 121.457 121.223 -0.181 0.000 2.046 127 L HA -0.158 4.189 4.340 0.013 0.000 0.208 127 L C 2.149 179.038 176.870 0.032 0.000 1.077 127 L CA 2.033 56.888 54.840 0.024 0.000 0.747 127 L CB -0.750 41.365 42.059 0.092 0.000 0.896 127 L HN 0.209 nan 8.230 nan 0.000 0.432 128 T N -0.658 113.903 114.554 0.010 0.000 2.708 128 T HA -0.151 4.207 4.350 0.013 0.000 0.266 128 T C 1.921 176.625 174.700 0.007 0.000 1.037 128 T CA 1.230 63.355 62.100 0.042 0.000 1.146 128 T CB -0.111 68.779 68.868 0.037 0.000 0.865 128 T HN 0.181 nan 8.240 nan 0.000 0.435 129 K N 0.921 121.293 120.400 -0.046 0.000 2.057 129 K HA -0.000 4.328 4.320 0.013 0.000 0.207 129 K C 2.382 178.905 176.600 -0.128 0.000 1.049 129 K CA 0.751 57.012 56.287 -0.044 0.000 0.931 129 K CB -1.046 31.478 32.500 0.040 0.000 0.714 129 K HN 0.248 nan 8.250 nan 0.000 0.440 130 V N -0.459 119.300 119.914 -0.258 0.000 2.261 130 V HA -0.220 3.908 4.120 0.013 0.000 0.246 130 V C 2.082 177.898 176.094 -0.463 0.000 1.047 130 V CA 1.693 63.736 62.300 -0.429 0.000 1.015 130 V CB -0.513 30.968 31.823 -0.570 0.000 0.642 130 V HN 0.358 nan 8.190 nan 0.000 0.446 131 W N 0.109 121.254 121.300 -0.258 0.000 2.436 131 W HA -0.125 4.543 4.660 0.015 0.000 0.284 131 W C 2.628 179.017 176.519 -0.217 0.000 1.225 131 W CA 1.353 58.530 57.345 -0.280 0.000 1.271 131 W CB -0.420 28.914 29.460 -0.210 0.000 1.114 131 W HN 0.147 nan 8.180 nan 0.000 0.559 132 T N 0.164 114.763 114.554 0.075 0.000 2.746 132 T HA -0.271 4.087 4.350 0.013 0.000 0.267 132 T C 1.541 176.250 174.700 0.015 0.000 1.039 132 T CA 1.697 63.827 62.100 0.050 0.000 1.142 132 T CB -0.310 68.577 68.868 0.031 0.000 0.866 132 T HN 0.259 nan 8.240 nan 0.000 0.444 133 Q N 0.118 119.883 119.800 -0.059 0.000 2.046 133 Q HA 0.049 4.397 4.340 0.013 0.000 0.200 133 Q C 2.410 178.372 176.000 -0.064 0.000 0.975 133 Q CA 1.138 56.901 55.803 -0.066 0.000 0.836 133 Q CB -0.306 28.368 28.738 -0.106 0.000 0.896 133 Q HN 0.505 nan 8.270 nan 0.000 0.428 134 I N 0.763 121.214 120.570 -0.198 0.000 2.179 134 I HA -0.287 3.891 4.170 0.013 0.000 0.242 134 I C 2.459 178.679 176.117 0.171 0.000 1.088 134 I CA 1.047 62.263 61.300 -0.140 0.000 1.357 134 I CB -0.466 37.160 38.000 -0.623 0.000 1.051 134 I HN 0.167 nan 8.210 nan 0.000 0.409 135 A N 0.913 123.800 122.820 0.112 0.000 1.902 135 A HA -0.216 4.111 4.320 0.013 0.000 0.217 135 A C 2.105 179.884 177.584 0.326 0.000 1.181 135 A CA 1.915 54.123 52.037 0.285 0.000 0.623 135 A CB -0.691 18.439 19.000 0.217 0.000 0.818 135 A HN 0.402 nan 8.150 nan 0.000 0.443 136 N N 0.131 118.945 118.700 0.191 0.000 2.120 136 N HA -0.177 4.571 4.740 0.013 0.000 0.188 136 N C 1.637 177.239 175.510 0.153 0.000 1.024 136 N CA 1.629 54.769 53.050 0.151 0.000 0.852 136 N CB -0.634 37.904 38.487 0.085 0.000 1.003 136 N HN 0.683 nan 8.380 nan 0.000 0.424 137 N N -0.109 118.667 118.700 0.127 0.000 2.120 137 N HA -0.079 4.669 4.740 0.013 0.000 0.188 137 N C 0.596 176.092 175.510 -0.024 0.000 1.024 137 N CA 1.111 54.155 53.050 -0.010 0.000 0.852 137 N CB -0.146 38.256 38.487 -0.141 0.000 1.003 137 N HN 0.110 nan 8.380 nan 0.000 0.424 138 F N 0.247 120.389 119.950 0.321 0.000 2.645 138 F HA 0.340 4.874 4.527 0.012 0.000 0.300 138 F C 1.739 177.836 175.800 0.494 0.000 1.115 138 F CA -0.300 57.963 58.000 0.438 0.000 1.355 138 F CB 0.116 39.342 39.000 0.378 0.000 1.026 138 F HN -0.015 nan 8.300 nan 0.000 0.536 139 K N 1.111 121.790 120.400 0.464 0.000 2.160 139 K HA -0.207 4.121 4.320 0.013 0.000 0.206 139 K C 1.712 178.486 176.600 0.290 0.000 1.047 139 K CA 1.520 58.008 56.287 0.335 0.000 0.930 139 K CB 0.063 32.691 32.500 0.213 0.000 0.720 139 K HN 0.226 nan 8.250 nan 0.000 0.450 140 K N -0.571 120.005 120.400 0.293 0.000 2.366 140 K HA -0.032 4.295 4.320 0.013 0.000 0.198 140 K C -0.136 176.611 176.600 0.245 0.000 1.044 140 K CA 0.206 56.592 56.287 0.166 0.000 0.973 140 K CB 0.071 32.558 32.500 -0.021 0.000 0.767 140 K HN 0.072 nan 8.250 nan 0.000 0.475 141 Y N 0.820 121.291 120.300 0.285 0.000 2.497 141 Y HA 0.087 4.644 4.550 0.012 0.000 0.334 141 Y C 1.443 177.346 175.900 0.005 0.000 1.199 141 Y CA -0.154 57.984 58.100 0.064 0.000 1.425 141 Y CB 0.447 38.890 38.460 -0.029 0.000 1.291 141 Y HN 0.009 nan 8.280 nan 0.000 0.562 142 G N 0.949 109.767 108.800 0.031 0.000 2.494 142 G HA2 0.062 4.030 3.960 0.013 0.000 0.270 142 G HA3 0.062 4.030 3.960 0.013 0.000 0.270 142 G C 0.106 175.047 174.900 0.069 0.000 1.423 142 G CA -0.197 44.933 45.100 0.050 0.000 1.055 142 G HN 0.728 nan 8.290 nan 0.000 0.536 143 D N -2.076 118.402 120.400 0.129 0.000 2.363 143 D HA -0.020 4.628 4.640 0.013 0.000 0.226 143 D C 1.337 177.712 176.300 0.124 0.000 1.020 143 D CA 0.632 54.740 54.000 0.180 0.000 0.892 143 D CB -0.290 40.683 40.800 0.288 0.000 0.900 143 D HN 0.402 nan 8.370 nan 0.000 0.531 144 H N -0.741 118.286 119.070 -0.071 0.000 2.555 144 H HA 0.258 4.820 4.556 0.010 0.000 0.269 144 H C -0.033 175.392 175.328 0.161 0.000 0.988 144 H CA 0.122 56.057 56.048 -0.188 0.000 1.178 144 H CB 0.075 29.595 29.762 -0.403 0.000 1.373 144 H HN 0.147 nan 8.280 nan 0.000 0.588 145 L N 1.295 122.627 121.223 0.182 0.000 2.265 145 L HA 0.370 4.718 4.340 0.013 0.000 0.289 145 L C -0.922 175.898 176.870 -0.084 0.000 1.033 145 L CA -0.206 54.705 54.840 0.118 0.000 0.814 145 L CB 0.380 42.446 42.059 0.012 0.000 1.203 145 L HN -0.003 nan 8.230 nan 0.000 0.423 146 I N 5.191 125.733 120.570 -0.048 0.000 2.404 146 I HA 0.349 4.527 4.170 0.013 0.000 0.293 146 I C -0.828 175.255 176.117 -0.056 0.000 0.992 146 I CA -0.516 60.750 61.300 -0.056 0.000 1.149 146 I CB 1.338 39.379 38.000 0.068 0.000 1.315 146 I HN 0.394 nan 8.210 nan 0.000 0.446 147 F N 3.869 123.847 119.950 0.047 0.000 2.399 147 F HA 0.362 4.898 4.527 0.015 0.000 0.334 147 F C 0.525 176.331 175.800 0.009 0.000 1.097 147 F CA -0.996 57.024 58.000 0.034 0.000 1.076 147 F CB 1.014 39.901 39.000 -0.189 0.000 1.162 147 F HN 0.391 nan 8.300 nan 0.000 0.495 148 E N 1.130 121.551 120.200 0.368 0.000 2.145 148 E HA 0.193 4.551 4.350 0.013 0.000 0.262 148 E C 0.506 177.302 176.600 0.327 0.000 0.883 148 E CA -0.243 56.305 56.400 0.247 0.000 0.748 148 E CB 1.178 31.028 29.700 0.250 0.000 1.140 148 E HN 0.794 nan 8.360 nan 0.000 0.417 149 T N 2.345 116.975 114.554 0.126 0.000 2.833 149 T HA -0.033 4.325 4.350 0.013 0.000 0.269 149 T C 0.914 175.865 174.700 0.419 0.000 1.054 149 T CA 0.958 63.144 62.100 0.145 0.000 1.135 149 T CB 0.031 68.856 68.868 -0.072 0.000 0.869 149 T HN 0.463 nan 8.240 nan 0.000 0.466 150 M N -0.722 119.020 119.600 0.237 0.000 2.773 150 M HA 0.390 4.878 4.480 0.013 0.000 0.270 150 M C 0.169 176.515 176.300 0.076 0.000 1.238 150 M CA -0.880 54.510 55.300 0.149 0.000 0.832 150 M CB 2.020 34.657 32.600 0.062 0.000 1.672 150 M HN -0.104 nan 8.290 nan 0.000 0.480 151 N N 0.707 119.402 118.700 -0.008 0.000 2.400 151 N HA 0.126 4.873 4.740 0.013 0.000 0.228 151 N C -0.478 174.949 175.510 -0.138 0.000 1.023 151 N CA 0.996 54.006 53.050 -0.067 0.000 1.150 151 N CB 0.648 38.962 38.487 -0.288 0.000 1.452 151 N HN 0.650 nan 8.380 nan 0.000 0.605 152 E N 0.897 120.992 120.200 -0.174 0.000 3.568 152 E HA 0.276 4.634 4.350 0.013 0.000 0.213 152 E C -2.449 174.058 176.600 -0.155 0.000 1.197 152 E CA -1.624 54.672 56.400 -0.172 0.000 1.126 152 E CB 1.518 31.126 29.700 -0.153 0.000 1.285 152 E HN 0.452 nan 8.360 nan 0.000 0.418 153 P HA 0.008 nan 4.420 nan 0.000 0.267 153 P C -0.460 176.757 177.300 -0.138 0.000 1.205 153 P CA 0.234 63.259 63.100 -0.124 0.000 0.765 153 P CB 0.683 32.339 31.700 -0.074 0.000 0.828 154 R N 2.503 122.919 120.500 -0.141 0.000 2.741 154 R HA 0.560 4.908 4.340 0.013 0.000 0.276 154 R C -3.172 173.048 176.300 -0.133 0.000 1.028 154 R CA -1.935 54.070 56.100 -0.159 0.000 0.865 154 R CB 0.136 30.343 30.300 -0.155 0.000 1.268 154 R HN 0.133 nan 8.270 nan 0.000 0.475 155 P HA 0.038 nan 4.420 nan 0.000 0.276 155 P C -0.070 177.258 177.300 0.046 0.000 1.230 155 P CA -0.405 62.694 63.100 -0.002 0.000 0.776 155 P CB 1.286 32.978 31.700 -0.014 0.000 0.888 156 V N 3.017 122.997 119.914 0.110 0.000 2.843 156 V HA 0.503 4.631 4.120 0.013 0.000 0.305 156 V C 0.509 176.616 176.094 0.021 0.000 1.065 156 V CA 1.514 63.835 62.300 0.035 0.000 1.116 156 V CB -0.067 31.776 31.823 0.034 0.000 0.968 156 V HN 1.076 nan 8.190 nan 0.000 0.487 157 G N 3.759 112.550 108.800 -0.015 0.000 2.462 157 G HA2 0.394 4.362 3.960 0.013 0.000 0.424 157 G HA3 0.394 4.362 3.960 0.013 0.000 0.424 157 G C 0.121 175.000 174.900 -0.035 0.000 1.573 157 G CA -0.137 44.955 45.100 -0.015 0.000 0.913 157 G HN 1.483 nan 8.290 nan 0.000 0.672 158 A N 1.494 124.298 122.820 -0.027 0.000 1.933 158 A HA 0.128 4.456 4.320 0.013 0.000 0.218 158 A C 2.758 180.335 177.584 -0.012 0.000 1.175 158 A CA 3.010 55.030 52.037 -0.028 0.000 0.628 158 A CB -0.592 18.404 19.000 -0.005 0.000 0.814 158 A HN 2.225 nan 8.150 nan 0.000 0.444 159 S N -0.500 115.203 115.700 0.004 0.000 2.474 159 S HA 0.050 4.527 4.470 0.013 0.000 0.235 159 S C 1.378 175.988 174.600 0.016 0.000 0.997 159 S CA 1.228 59.441 58.200 0.022 0.000 0.949 159 S CB -0.417 62.798 63.200 0.024 0.000 0.766 159 S HN 0.457 nan 8.310 nan 0.000 0.517 160 L N 0.701 121.916 121.223 -0.013 0.000 2.640 160 L HA 0.256 4.604 4.340 0.013 0.000 0.230 160 L C 2.540 179.358 176.870 -0.087 0.000 1.123 160 L CA 0.327 55.152 54.840 -0.026 0.000 0.900 160 L CB -0.325 41.723 42.059 -0.018 0.000 1.146 160 L HN 0.373 nan 8.230 nan 0.000 0.484 161 Q N 1.245 120.951 119.800 -0.157 0.000 2.096 161 Q HA -0.208 4.140 4.340 0.013 0.000 0.204 161 Q C 1.056 176.750 176.000 -0.510 0.000 0.982 161 Q CA 2.128 57.698 55.803 -0.390 0.000 0.850 161 Q CB -0.173 28.250 28.738 -0.525 0.000 0.901 161 Q HN 0.547 nan 8.270 nan 0.000 0.422 162 W N 1.680 122.941 121.300 -0.065 0.000 3.015 162 W HA 0.286 4.953 4.660 0.012 0.000 0.429 162 W C -0.039 176.439 176.519 -0.068 0.000 0.976 162 W CA -0.212 57.081 57.345 -0.086 0.000 2.086 162 W CB 0.374 29.745 29.460 -0.148 0.000 1.125 162 W HN 0.078 nan 8.180 nan 0.000 0.721 163 T N -3.360 111.237 114.554 0.073 0.000 2.923 163 T HA 0.584 4.942 4.350 0.013 0.000 0.281 163 T C 1.097 175.803 174.700 0.011 0.000 0.995 163 T CA -0.263 61.863 62.100 0.044 0.000 0.985 163 T CB 1.758 70.637 68.868 0.019 0.000 1.114 163 T HN 0.022 nan 8.240 nan 0.000 0.548 164 G N -0.989 107.815 108.800 0.006 0.000 3.314 164 G HA2 0.515 4.483 3.960 0.013 0.000 0.238 164 G HA3 0.515 4.483 3.960 0.013 0.000 0.238 164 G C 0.916 175.789 174.900 -0.045 0.000 1.184 164 G CA 0.024 45.116 45.100 -0.013 0.000 0.806 164 G HN 1.492 nan 8.290 nan 0.000 0.536 165 G N 0.203 108.970 108.800 -0.054 0.000 2.752 165 G HA2 0.018 3.985 3.960 0.013 0.000 0.234 165 G HA3 0.018 3.985 3.960 0.013 0.000 0.234 165 G C 0.391 175.252 174.900 -0.066 0.000 1.367 165 G CA 0.032 45.078 45.100 -0.089 0.000 0.879 165 G HN 1.458 nan 8.290 nan 0.000 0.563 166 S N -1.456 114.185 115.700 -0.099 0.000 2.693 166 S HA 0.556 5.034 4.470 0.013 0.000 0.276 166 S C 0.974 175.545 174.600 -0.048 0.000 1.192 166 S CA 0.470 58.646 58.200 -0.041 0.000 0.994 166 S CB 1.610 64.790 63.200 -0.034 0.000 1.012 166 S HN 1.635 nan 8.310 nan 0.000 0.550 167 Y N 0.799 121.057 120.300 -0.070 0.000 2.165 167 Y HA -0.185 4.373 4.550 0.013 0.000 0.286 167 Y C 2.473 178.312 175.900 -0.102 0.000 1.155 167 Y CA 2.365 60.430 58.100 -0.059 0.000 1.164 167 Y CB -0.456 37.999 38.460 -0.009 0.000 0.978 167 Y HN 0.982 nan 8.280 nan 0.000 0.513 168 E N 0.116 120.206 120.200 -0.183 0.000 2.049 168 E HA -0.315 4.043 4.350 0.013 0.000 0.198 168 E C 1.804 178.003 176.600 -0.667 0.000 1.007 168 E CA 2.004 58.106 56.400 -0.497 0.000 0.809 168 E CB -0.466 28.905 29.700 -0.548 0.000 0.749 168 E HN 0.754 nan 8.360 nan 0.000 0.450 169 N N -0.207 118.150 118.700 -0.571 0.000 2.069 169 N HA -0.174 4.573 4.740 0.013 0.000 0.191 169 N C 2.074 177.302 175.510 -0.470 0.000 1.031 169 N CA 1.503 54.195 53.050 -0.596 0.000 0.852 169 N CB -0.114 38.072 38.487 -0.502 0.000 1.018 169 N HN 0.135 nan 8.380 nan 0.000 0.423 170 R N 0.498 120.765 120.500 -0.388 0.000 2.073 170 R HA -0.109 4.238 4.340 0.013 0.000 0.229 170 R C 2.124 178.204 176.300 -0.366 0.000 1.120 170 R CA 1.058 56.973 56.100 -0.309 0.000 0.967 170 R CB -0.161 30.019 30.300 -0.200 0.000 0.862 170 R HN 0.276 nan 8.270 nan 0.000 0.436 171 E N 0.950 120.825 120.200 -0.542 0.000 2.058 171 E HA -0.152 4.206 4.350 0.013 0.000 0.194 171 E C 1.785 178.171 176.600 -0.357 0.000 0.997 171 E CA 1.450 57.567 56.400 -0.472 0.000 0.801 171 E CB -0.115 29.219 29.700 -0.610 0.000 0.746 171 E HN 0.038 nan 8.360 nan 0.000 0.450 172 V N -0.063 119.575 119.914 -0.460 0.000 2.427 172 V HA -0.191 3.937 4.120 0.013 0.000 0.248 172 V C 2.395 178.058 176.094 -0.719 0.000 1.051 172 V CA 1.349 63.297 62.300 -0.587 0.000 1.048 172 V CB -0.219 31.187 31.823 -0.695 0.000 0.666 172 V HN 0.213 nan 8.190 nan 0.000 0.456 173 V N 0.780 120.396 119.914 -0.497 0.000 2.287 173 V HA -0.271 3.857 4.120 0.013 0.000 0.248 173 V C 2.378 178.368 176.094 -0.174 0.000 1.053 173 V CA 2.207 64.332 62.300 -0.292 0.000 1.027 173 V CB -0.806 30.898 31.823 -0.197 0.000 0.646 173 V HN 0.586 nan 8.190 nan 0.000 0.447 174 N N 0.250 118.844 118.700 -0.177 0.000 2.104 174 N HA -0.160 4.588 4.740 0.013 0.000 0.190 174 N C 1.961 177.430 175.510 -0.067 0.000 1.024 174 N CA 1.435 54.426 53.050 -0.099 0.000 0.853 174 N CB -0.364 38.067 38.487 -0.092 0.000 1.008 174 N HN 0.504 nan 8.380 nan 0.000 0.424 175 R N -0.288 120.143 120.500 -0.115 0.000 2.096 175 R HA -0.093 4.255 4.340 0.013 0.000 0.235 175 R C 1.852 178.215 176.300 0.106 0.000 1.127 175 R CA 0.982 57.061 56.100 -0.036 0.000 0.968 175 R CB -0.293 29.962 30.300 -0.075 0.000 0.861 175 R HN 0.286 nan 8.270 nan 0.000 0.440 176 Y N 1.183 121.472 120.300 -0.020 0.000 2.200 176 Y HA -0.118 4.439 4.550 0.012 0.000 0.290 176 Y C 2.119 178.016 175.900 -0.005 0.000 1.137 176 Y CA 0.389 58.488 58.100 -0.001 0.000 1.163 176 Y CB -0.762 37.688 38.460 -0.017 0.000 0.988 176 Y HN 0.040 nan 8.280 nan 0.000 0.518 177 N N 0.270 119.050 118.700 0.133 0.000 2.104 177 N HA -0.168 4.580 4.740 0.013 0.000 0.190 177 N C 2.007 177.521 175.510 0.008 0.000 1.024 177 N CA 1.145 54.218 53.050 0.039 0.000 0.853 177 N CB -0.713 37.772 38.487 -0.002 0.000 1.008 177 N HN 0.292 nan 8.380 nan 0.000 0.424 178 L N 1.277 122.513 121.223 0.023 0.000 2.046 178 L HA -0.092 4.256 4.340 0.013 0.000 0.208 178 L C 2.007 178.887 176.870 0.017 0.000 1.077 178 L CA 1.744 56.590 54.840 0.009 0.000 0.747 178 L CB -1.202 40.867 42.059 0.016 0.000 0.896 178 L HN 0.072 nan 8.230 nan 0.000 0.432 179 T N -0.025 114.566 114.554 0.061 0.000 2.720 179 T HA -0.175 4.182 4.350 0.013 0.000 0.268 179 T C 1.890 176.609 174.700 0.031 0.000 1.037 179 T CA 1.472 63.613 62.100 0.068 0.000 1.144 179 T CB -0.536 68.406 68.868 0.123 0.000 0.864 179 T HN 0.554 nan 8.240 nan 0.000 0.444 180 A N 0.823 123.649 122.820 0.010 0.000 1.873 180 A HA -0.021 4.307 4.320 0.013 0.000 0.215 180 A C 2.595 180.015 177.584 -0.273 0.000 1.186 180 A CA 1.293 53.262 52.037 -0.112 0.000 0.616 180 A CB -0.990 17.923 19.000 -0.145 0.000 0.823 180 A HN 0.342 nan 8.150 nan 0.000 0.442 181 V N 1.039 120.834 119.914 -0.198 0.000 2.295 181 V HA -0.275 3.853 4.120 0.013 0.000 0.246 181 V C 2.327 178.356 176.094 -0.108 0.000 1.049 181 V CA 2.240 64.433 62.300 -0.177 0.000 1.024 181 V CB -1.063 30.692 31.823 -0.114 0.000 0.648 181 V HN 0.542 nan 8.190 nan 0.000 0.447 182 N N 0.525 119.190 118.700 -0.058 0.000 2.149 182 N HA -0.145 4.603 4.740 0.013 0.000 0.188 182 N C 1.839 177.340 175.510 -0.014 0.000 1.019 182 N CA 1.711 54.746 53.050 -0.025 0.000 0.857 182 N CB -0.598 37.887 38.487 -0.003 0.000 0.997 182 N HN 0.507 nan 8.380 nan 0.000 0.426 183 A N 0.930 123.742 122.820 -0.013 0.000 1.877 183 A HA -0.070 4.258 4.320 0.013 0.000 0.216 183 A C 2.334 179.929 177.584 0.019 0.000 1.186 183 A CA 0.957 53.008 52.037 0.023 0.000 0.620 183 A CB -0.670 18.376 19.000 0.075 0.000 0.822 183 A HN 0.223 nan 8.150 nan 0.000 0.443 184 I N -0.754 119.784 120.570 -0.054 0.000 2.142 184 I HA -0.277 3.901 4.170 0.013 0.000 0.240 184 I C 2.737 178.876 176.117 0.036 0.000 1.078 184 I CA 1.400 62.684 61.300 -0.025 0.000 1.343 184 I CB -0.347 37.564 38.000 -0.148 0.000 1.046 184 I HN 0.261 nan 8.210 nan 0.000 0.405 185 R N 0.841 121.341 120.500 0.001 0.000 2.115 185 R HA -0.064 4.283 4.340 0.013 0.000 0.230 185 R C 2.311 178.626 176.300 0.024 0.000 1.111 185 R CA 1.346 57.454 56.100 0.013 0.000 0.976 185 R CB -0.576 29.716 30.300 -0.014 0.000 0.870 185 R HN 0.374 nan 8.270 nan 0.000 0.445 186 A N 1.295 124.129 122.820 0.023 0.000 2.070 186 A HA -0.141 4.187 4.320 0.013 0.000 0.220 186 A C 2.181 179.790 177.584 0.041 0.000 1.159 186 A CA 1.850 53.904 52.037 0.028 0.000 0.656 186 A CB -0.698 18.317 19.000 0.026 0.000 0.800 186 A HN 0.490 nan 8.150 nan 0.000 0.453 187 T N -3.388 111.201 114.554 0.058 0.000 3.035 187 T HA 0.375 4.732 4.350 0.013 0.000 0.268 187 T C 1.326 176.068 174.700 0.070 0.000 1.109 187 T CA 1.129 63.273 62.100 0.072 0.000 1.119 187 T CB -0.713 68.218 68.868 0.106 0.000 0.900 187 T HN 1.908 nan 8.240 nan 0.000 0.503 188 G N 0.421 109.258 108.800 0.062 0.000 2.693 188 G HA2 0.306 4.274 3.960 0.013 0.000 0.226 188 G HA3 0.306 4.274 3.960 0.013 0.000 0.226 188 G C 0.546 175.484 174.900 0.063 0.000 1.354 188 G CA -0.168 44.962 45.100 0.050 0.000 0.873 188 G HN 1.696 nan 8.290 nan 0.000 0.562 189 G N -0.611 108.218 108.800 0.048 0.000 2.582 189 G HA2 -0.243 3.725 3.960 0.013 0.000 0.288 189 G HA3 -0.243 3.725 3.960 0.013 0.000 0.288 189 G C 1.040 175.973 174.900 0.056 0.000 1.247 189 G CA 1.104 46.235 45.100 0.052 0.000 0.972 189 G HN 1.841 nan 8.290 nan 0.000 0.557 190 N N 1.598 120.343 118.700 0.074 0.000 2.364 190 N HA -0.069 4.679 4.740 0.013 0.000 0.183 190 N C 1.921 177.475 175.510 0.073 0.000 1.022 190 N CA 1.302 54.396 53.050 0.073 0.000 0.883 190 N CB -0.394 38.152 38.487 0.098 0.000 0.965 190 N HN 0.493 nan 8.380 nan 0.000 0.438 191 N N 0.777 119.544 118.700 0.112 0.000 2.309 191 N HA -0.025 4.723 4.740 0.013 0.000 0.182 191 N C 1.437 176.986 175.510 0.065 0.000 1.018 191 N CA 0.679 53.810 53.050 0.135 0.000 0.876 191 N CB -0.134 38.481 38.487 0.215 0.000 0.972 191 N HN 0.227 nan 8.380 nan 0.000 0.434 192 A N 0.265 123.108 122.820 0.038 0.000 2.066 192 A HA -0.054 4.274 4.320 0.013 0.000 0.218 192 A C 1.997 179.559 177.584 -0.036 0.000 1.157 192 A CA 1.782 53.821 52.037 0.003 0.000 0.670 192 A CB -0.325 18.678 19.000 0.006 0.000 0.804 192 A HN 0.443 nan 8.150 nan 0.000 0.453 193 T N -2.760 111.766 114.554 -0.046 0.000 3.004 193 T HA 0.224 4.582 4.350 0.013 0.000 0.266 193 T C 0.755 175.341 174.700 -0.192 0.000 0.986 193 T CA -0.035 61.999 62.100 -0.110 0.000 0.902 193 T CB -0.256 68.569 68.868 -0.072 0.000 1.118 193 T HN 0.652 nan 8.240 nan 0.000 0.522 194 R N 0.550 120.982 120.500 -0.113 0.000 2.774 194 R HA 0.304 4.651 4.340 0.013 0.000 0.269 194 R C -1.032 175.149 176.300 -0.199 0.000 1.068 194 R CA -0.479 55.562 56.100 -0.098 0.000 1.180 194 R CB 0.020 30.294 30.300 -0.043 0.000 1.077 194 R HN 0.192 nan 8.270 nan 0.000 0.513 195 Y N 0.886 121.161 120.300 -0.041 0.000 2.309 195 Y HA 0.375 4.929 4.550 0.007 0.000 0.327 195 Y C 0.310 176.178 175.900 -0.053 0.000 1.172 195 Y CA -0.370 57.704 58.100 -0.042 0.000 1.280 195 Y CB 0.928 39.366 38.460 -0.037 0.000 1.234 195 Y HN 0.344 nan 8.280 nan 0.000 0.512 196 I N 4.002 124.613 120.570 0.068 0.000 2.533 196 I HA 0.344 4.521 4.170 0.013 0.000 0.290 196 I C -0.785 175.340 176.117 0.012 0.000 1.056 196 I CA -0.762 60.550 61.300 0.020 0.000 1.057 196 I CB 1.813 39.785 38.000 -0.047 0.000 1.240 196 I HN 0.461 nan 8.210 nan 0.000 0.423 197 M N 6.433 126.046 119.600 0.022 0.000 2.233 197 M HA 0.533 5.021 4.480 0.013 0.000 0.355 197 M C -0.590 175.699 176.300 -0.017 0.000 1.191 197 M CA -0.829 54.473 55.300 0.003 0.000 1.101 197 M CB 1.778 34.400 32.600 0.036 0.000 1.592 197 M HN 0.432 nan 8.290 nan 0.000 0.461 198 V N 1.811 121.693 119.914 -0.052 0.000 2.709 198 V HA 0.812 4.940 4.120 0.013 0.000 0.308 198 V C -2.945 173.098 176.094 -0.084 0.000 1.062 198 V CA -1.980 60.286 62.300 -0.057 0.000 0.901 198 V CB 1.777 33.560 31.823 -0.066 0.000 1.003 198 V HN 0.661 nan 8.190 nan 0.000 0.425 199 P HA 0.388 nan 4.420 nan 0.000 0.285 199 P C 0.070 177.310 177.300 -0.100 0.000 1.269 199 P CA -0.030 63.000 63.100 -0.116 0.000 0.844 199 P CB 1.618 33.234 31.700 -0.140 0.000 1.094 200 T N -0.575 113.921 114.554 -0.097 0.000 2.667 200 T HA 0.175 4.533 4.350 0.013 0.000 0.305 200 T C 0.727 175.375 174.700 -0.087 0.000 1.022 200 T CA -0.754 61.310 62.100 -0.060 0.000 0.995 200 T CB -0.018 68.844 68.868 -0.011 0.000 1.026 200 T HN 0.399 nan 8.240 nan 0.000 0.527 201 L N 1.239 122.413 121.223 -0.082 0.000 2.540 201 L HA 0.351 4.698 4.340 0.013 0.000 0.276 201 L C 1.262 178.069 176.870 -0.105 0.000 1.212 201 L CA 0.740 55.515 54.840 -0.108 0.000 0.893 201 L CB -0.457 41.530 42.059 -0.119 0.000 1.138 201 L HN 1.207 nan 8.230 nan 0.000 0.491 202 A N 3.599 126.340 122.820 -0.131 0.000 2.910 202 A HA -0.189 4.138 4.320 0.013 0.000 0.267 202 A C 1.296 178.785 177.584 -0.159 0.000 1.310 202 A CA 1.274 53.226 52.037 -0.143 0.000 0.934 202 A CB -2.320 16.602 19.000 -0.130 0.000 1.057 202 A HN 2.580 nan 8.150 nan 0.000 0.742 203 A N -2.185 120.517 122.820 -0.197 0.000 2.798 203 A HA -0.049 4.278 4.320 0.013 0.000 0.282 203 A C 1.061 178.571 177.584 -0.123 0.000 1.464 203 A CA 1.989 53.855 52.037 -0.284 0.000 0.844 203 A CB -2.421 16.120 19.000 -0.765 0.000 1.006 203 A HN 2.517 nan 8.150 nan 0.000 0.577 204 S N -1.118 114.562 115.700 -0.034 0.000 2.565 204 S HA 0.601 5.078 4.470 0.013 0.000 0.276 204 S C 1.186 175.834 174.600 0.080 0.000 1.326 204 S CA 0.460 58.694 58.200 0.057 0.000 1.045 204 S CB 1.216 64.455 63.200 0.066 0.000 0.918 204 S HN 1.715 nan 8.310 nan 0.000 0.505 205 A N 5.053 127.945 122.820 0.120 0.000 2.275 205 A HA 0.277 4.605 4.320 0.013 0.000 0.212 205 A C 0.939 178.589 177.584 0.109 0.000 1.201 205 A CA -0.293 51.827 52.037 0.139 0.000 0.843 205 A CB -0.697 18.401 19.000 0.164 0.000 0.873 205 A HN 0.941 nan 8.150 nan 0.000 0.492 206 M N -1.083 118.571 119.600 0.089 0.000 2.240 206 M HA 0.228 4.715 4.480 0.013 0.000 0.317 206 M C 0.897 177.227 176.300 0.050 0.000 1.087 206 M CA 0.599 55.937 55.300 0.063 0.000 1.176 206 M CB 0.021 32.656 32.600 0.058 0.000 1.439 206 M HN 0.015 nan 8.290 nan 0.000 0.452 207 S N 1.327 117.046 115.700 0.031 0.000 2.365 207 S HA -0.170 4.307 4.470 0.013 0.000 0.225 207 S C 1.658 176.269 174.600 0.018 0.000 1.039 207 S CA 2.151 60.361 58.200 0.015 0.000 1.033 207 S CB -0.924 62.279 63.200 0.006 0.000 0.887 207 S HN 0.915 nan 8.310 nan 0.000 0.447 208 T N 2.299 116.867 114.554 0.024 0.000 2.665 208 T HA -0.171 4.187 4.350 0.013 0.000 0.268 208 T C 2.341 177.059 174.700 0.030 0.000 1.035 208 T CA 2.062 64.177 62.100 0.025 0.000 1.151 208 T CB -0.928 67.954 68.868 0.024 0.000 0.862 208 T HN 0.813 nan 8.240 nan 0.000 0.438 209 T N 1.131 115.706 114.554 0.034 0.000 2.937 209 T HA 0.112 4.470 4.350 0.013 0.000 0.260 209 T C 2.177 176.922 174.700 0.076 0.000 1.051 209 T CA 0.781 62.903 62.100 0.035 0.000 1.141 209 T CB -0.658 68.223 68.868 0.022 0.000 0.879 209 T HN 0.636 nan 8.240 nan 0.000 0.459 210 I N -0.024 120.609 120.570 0.105 0.000 2.439 210 I HA 0.006 4.184 4.170 0.013 0.000 0.251 210 I C 2.079 178.251 176.117 0.092 0.000 1.139 210 I CA 1.195 62.610 61.300 0.192 0.000 1.438 210 I CB -0.603 37.507 38.000 0.184 0.000 1.085 210 I HN 0.031 nan 8.210 nan 0.000 0.427 211 N N 1.322 120.033 118.700 0.017 0.000 2.409 211 N HA -0.108 4.640 4.740 0.013 0.000 0.179 211 N C 0.688 176.217 175.510 0.032 0.000 1.032 211 N CA 1.099 54.143 53.050 -0.010 0.000 0.898 211 N CB -0.066 38.408 38.487 -0.022 0.000 0.971 211 N HN 0.488 nan 8.380 nan 0.000 0.441 212 D N 0.355 120.786 120.400 0.052 0.000 2.349 212 D HA 0.050 4.698 4.640 0.013 0.000 0.214 212 D C 0.310 176.639 176.300 0.048 0.000 1.063 212 D CA -0.225 53.808 54.000 0.055 0.000 0.847 212 D CB 0.124 40.955 40.800 0.051 0.000 0.933 212 D HN 0.077 nan 8.370 nan 0.000 0.513 213 L N 1.445 122.717 121.223 0.083 0.000 2.540 213 L HA 0.049 4.397 4.340 0.013 0.000 0.276 213 L C -0.563 176.352 176.870 0.076 0.000 1.212 213 L CA 0.300 55.190 54.840 0.082 0.000 0.893 213 L CB 0.634 42.790 42.059 0.161 0.000 1.138 213 L HN -0.266 nan 8.230 nan 0.000 0.491 214 V N 6.836 126.769 119.914 0.032 0.000 2.409 214 V HA 0.340 4.467 4.120 0.013 0.000 0.291 214 V C 0.176 176.278 176.094 0.012 0.000 1.020 214 V CA -0.838 61.480 62.300 0.029 0.000 0.848 214 V CB 1.538 33.370 31.823 0.015 0.000 0.990 214 V HN 0.499 nan 8.190 nan 0.000 0.430 215 I N 6.678 127.259 120.570 0.019 0.000 2.517 215 I HA 0.213 4.390 4.170 0.013 0.000 0.285 215 I C -2.101 174.011 176.117 -0.009 0.000 1.106 215 I CA -2.215 59.083 61.300 -0.005 0.000 1.402 215 I CB 0.731 38.732 38.000 0.001 0.000 1.399 215 I HN 0.379 nan 8.210 nan 0.000 0.535 216 P HA 0.003 nan 4.420 nan 0.000 0.256 216 P C 0.279 177.567 177.300 -0.019 0.000 1.173 216 P CA 0.509 63.597 63.100 -0.020 0.000 0.768 216 P CB 0.159 31.839 31.700 -0.033 0.000 0.758 217 N N 2.816 121.509 118.700 -0.011 0.000 2.778 217 N HA -0.262 4.486 4.740 0.013 0.000 0.249 217 N C 0.284 175.789 175.510 -0.009 0.000 1.069 217 N CA 1.053 54.096 53.050 -0.010 0.000 0.831 217 N CB -1.968 36.510 38.487 -0.017 0.000 1.142 217 N HN 0.631 nan 8.380 nan 0.000 0.573 218 N N -0.192 118.505 118.700 -0.005 0.000 2.713 218 N HA -0.211 4.536 4.740 0.013 0.000 0.251 218 N C -0.672 174.833 175.510 -0.009 0.000 1.117 218 N CA 1.205 54.255 53.050 -0.001 0.000 0.770 218 N CB -0.683 37.806 38.487 0.003 0.000 1.137 218 N HN 0.468 nan 8.380 nan 0.000 0.566 219 D N 0.774 121.162 120.400 -0.021 0.000 2.502 219 D HA 0.005 4.653 4.640 0.013 0.000 0.249 219 D C 1.298 177.580 176.300 -0.031 0.000 1.188 219 D CA 0.819 54.798 54.000 -0.034 0.000 0.890 219 D CB 0.633 41.404 40.800 -0.049 0.000 1.140 219 D HN 0.350 nan 8.370 nan 0.000 0.505 220 S N 3.239 118.923 115.700 -0.028 0.000 2.555 220 S HA -0.104 4.374 4.470 0.013 0.000 0.230 220 S C 1.450 176.047 174.600 -0.006 0.000 0.978 220 S CA 0.373 58.567 58.200 -0.009 0.000 0.934 220 S CB 0.122 63.322 63.200 0.000 0.000 0.766 220 S HN 0.290 nan 8.310 nan 0.000 0.533 221 K N 1.003 121.361 120.400 -0.070 0.000 2.444 221 K HA 0.341 4.668 4.320 0.013 0.000 0.193 221 K C -0.262 176.330 176.600 -0.013 0.000 1.024 221 K CA -0.049 56.155 56.287 -0.139 0.000 1.077 221 K CB 0.179 32.458 32.500 -0.369 0.000 0.833 221 K HN 0.285 nan 8.250 nan 0.000 0.517 222 V N 1.821 121.727 119.914 -0.014 0.000 2.498 222 V HA 0.291 4.419 4.120 0.013 0.000 0.279 222 V C 0.132 176.217 176.094 -0.015 0.000 1.048 222 V CA -0.574 61.715 62.300 -0.017 0.000 0.967 222 V CB 1.197 32.993 31.823 -0.046 0.000 0.988 222 V HN 0.057 nan 8.190 nan 0.000 0.473 223 I N 4.450 125.005 120.570 -0.025 0.000 2.493 223 I HA 0.405 4.582 4.170 0.013 0.000 0.298 223 I C -0.254 175.786 176.117 -0.128 0.000 0.998 223 I CA -0.876 60.386 61.300 -0.063 0.000 1.137 223 I CB 2.110 40.092 38.000 -0.030 0.000 1.310 223 I HN 0.255 nan 8.210 nan 0.000 0.445 224 V N 4.139 123.914 119.914 -0.231 0.000 2.614 224 V HA 0.122 4.250 4.120 0.013 0.000 0.291 224 V C 0.429 176.414 176.094 -0.181 0.000 1.049 224 V CA -0.121 61.992 62.300 -0.312 0.000 1.038 224 V CB 1.369 32.778 31.823 -0.689 0.000 0.980 224 V HN 0.777 nan 8.190 nan 0.000 0.481 225 S N 6.190 121.807 115.700 -0.137 0.000 2.422 225 S HA 0.703 5.181 4.470 0.013 0.000 0.308 225 S C -0.821 173.716 174.600 -0.106 0.000 1.097 225 S CA -0.606 57.551 58.200 -0.071 0.000 1.099 225 S CB -0.045 63.131 63.200 -0.039 0.000 0.976 225 S HN 0.539 nan 8.310 nan 0.000 0.471 226 L N 5.065 126.277 121.223 -0.019 0.000 2.354 226 L HA 0.561 4.909 4.340 0.013 0.000 0.269 226 L C -0.502 176.469 176.870 0.168 0.000 1.005 226 L CA -0.920 53.922 54.840 0.003 0.000 0.819 226 L CB 2.062 44.173 42.059 0.086 0.000 1.311 226 L HN 0.704 nan 8.230 nan 0.000 0.423 227 H N 3.655 122.755 119.070 0.051 0.000 2.551 227 H HA 0.515 5.079 4.556 0.012 0.000 0.321 227 H C -0.751 174.631 175.328 0.090 0.000 1.028 227 H CA -0.674 55.384 56.048 0.018 0.000 1.215 227 H CB 1.684 31.468 29.762 0.036 0.000 1.414 227 H HN 0.411 nan 8.280 nan 0.000 0.480 228 M N 4.205 123.894 119.600 0.148 0.000 1.986 228 M HA 0.154 4.642 4.480 0.013 0.000 0.247 228 M C -1.301 175.114 176.300 0.193 0.000 0.851 228 M CA -0.485 54.961 55.300 0.242 0.000 0.785 228 M CB 0.900 33.704 32.600 0.341 0.000 1.554 228 M HN 0.592 nan 8.290 nan 0.000 0.361 229 Y N 0.803 121.223 120.300 0.201 0.000 2.724 229 Y HA 0.232 4.790 4.550 0.014 0.000 0.354 229 Y C 0.396 176.425 175.900 0.216 0.000 1.270 229 Y CA -0.145 58.044 58.100 0.148 0.000 1.902 229 Y CB -0.136 38.373 38.460 0.083 0.000 1.981 229 Y HN 0.380 nan 8.280 nan 0.000 0.428 230 S N 3.517 119.475 115.700 0.430 0.000 2.549 230 S HA 0.476 4.953 4.470 0.013 0.000 0.297 230 S C -2.568 172.327 174.600 0.491 0.000 1.115 230 S CA -1.604 56.809 58.200 0.355 0.000 1.059 230 S CB 1.469 64.789 63.200 0.199 0.000 1.046 230 S HN 0.213 nan 8.310 nan 0.000 0.506 231 P HA 0.172 nan 4.420 nan 0.000 0.281 231 P C 0.155 177.597 177.300 0.237 0.000 1.249 231 P CA -0.569 62.711 63.100 0.300 0.000 0.810 231 P CB 0.603 32.523 31.700 0.367 0.000 1.008 232 Y N 2.580 122.857 120.300 -0.039 0.000 2.069 232 Y HA -0.301 4.257 4.550 0.013 0.000 0.278 232 Y C 1.861 177.675 175.900 -0.142 0.000 1.175 232 Y CA 2.026 59.990 58.100 -0.226 0.000 1.134 232 Y CB -1.020 37.073 38.460 -0.612 0.000 0.965 232 Y HN 0.129 nan 8.280 nan 0.000 0.498 233 F N -1.045 118.919 119.950 0.022 0.000 2.134 233 F HA -0.162 4.373 4.527 0.013 0.000 0.299 233 F C 2.274 178.046 175.800 -0.046 0.000 1.097 233 F CA 1.553 59.512 58.000 -0.069 0.000 1.264 233 F CB -1.378 37.689 39.000 0.112 0.000 1.001 233 F HN 0.209 nan 8.300 nan 0.000 0.479 234 F N 0.476 120.508 119.950 0.136 0.000 2.163 234 F HA 0.028 4.563 4.527 0.013 0.000 0.297 234 F C 2.214 177.967 175.800 -0.079 0.000 1.094 234 F CA 1.328 59.366 58.000 0.063 0.000 1.290 234 F CB -0.579 38.518 39.000 0.161 0.000 1.017 234 F HN -0.112 nan 8.300 nan 0.000 0.483 235 A N -0.347 122.378 122.820 -0.158 0.000 1.975 235 A HA 0.021 4.348 4.320 0.013 0.000 0.215 235 A C 2.181 179.637 177.584 -0.212 0.000 1.170 235 A CA 1.490 53.380 52.037 -0.246 0.000 0.656 235 A CB -0.419 18.611 19.000 0.051 0.000 0.821 235 A HN 0.551 nan 8.150 nan 0.000 0.449 236 M N -1.712 117.713 119.600 -0.291 0.000 2.564 236 M HA 0.170 4.658 4.480 0.013 0.000 0.254 236 M C -0.533 175.537 176.300 -0.383 0.000 1.299 236 M CA 0.122 55.251 55.300 -0.285 0.000 1.143 236 M CB 0.935 33.343 32.600 -0.320 0.000 1.427 236 M HN 0.170 nan 8.290 nan 0.000 0.538 237 D N 1.371 121.475 120.400 -0.493 0.000 2.316 237 D HA 0.070 4.717 4.640 0.013 0.000 0.245 237 D C 0.730 176.942 176.300 -0.148 0.000 1.171 237 D CA -0.002 53.833 54.000 -0.275 0.000 0.856 237 D CB 1.190 41.909 40.800 -0.135 0.000 1.090 237 D HN 0.253 nan 8.370 nan 0.000 0.476 238 I N 4.146 124.651 120.570 -0.109 0.000 2.567 238 I HA -0.158 4.020 4.170 0.013 0.000 0.257 238 I C 1.140 177.224 176.117 -0.056 0.000 1.184 238 I CA 1.106 62.347 61.300 -0.098 0.000 1.451 238 I CB -0.092 37.864 38.000 -0.074 0.000 1.089 238 I HN 0.335 nan 8.210 nan 0.000 0.441 239 N N 0.511 119.199 118.700 -0.020 0.000 2.280 239 N HA 0.167 4.914 4.740 0.013 0.000 0.192 239 N C 0.726 176.227 175.510 -0.014 0.000 1.109 239 N CA 0.550 53.595 53.050 -0.009 0.000 0.855 239 N CB 0.171 38.665 38.487 0.011 0.000 0.974 239 N HN 0.389 nan 8.380 nan 0.000 0.482 240 G N -0.290 108.515 108.800 0.009 0.000 2.528 240 G HA2 0.178 4.146 3.960 0.013 0.000 0.289 240 G HA3 0.178 4.146 3.960 0.013 0.000 0.289 240 G C 0.016 174.941 174.900 0.041 0.000 1.192 240 G CA -0.241 44.880 45.100 0.034 0.000 0.921 240 G HN 0.010 nan 8.290 nan 0.000 0.512 241 T N -1.053 113.552 114.554 0.086 0.000 2.923 241 T HA 0.026 4.384 4.350 0.013 0.000 0.320 241 T C 1.422 176.253 174.700 0.219 0.000 1.074 241 T CA 0.687 62.871 62.100 0.140 0.000 1.131 241 T CB 0.200 69.176 68.868 0.179 0.000 1.058 241 T HN 0.330 nan 8.240 nan 0.000 0.535 242 S N 2.242 118.064 115.700 0.203 0.000 2.540 242 S HA 0.237 4.714 4.470 0.013 0.000 0.218 242 S C 0.380 175.245 174.600 0.442 0.000 0.977 242 S CA -0.466 57.875 58.200 0.235 0.000 0.918 242 S CB 0.493 63.764 63.200 0.117 0.000 0.806 242 S HN 0.605 nan 8.310 nan 0.000 0.496 243 S N 1.119 117.048 115.700 0.382 0.000 2.501 243 S HA 0.655 5.133 4.470 0.013 0.000 0.301 243 S C -1.301 173.350 174.600 0.085 0.000 1.096 243 S CA -0.639 57.705 58.200 0.240 0.000 1.063 243 S CB 1.450 64.716 63.200 0.111 0.000 1.042 243 S HN 0.551 nan 8.310 nan 0.000 0.494 244 W N 0.919 122.042 121.300 -0.295 0.000 3.259 244 W HA 0.582 5.250 4.660 0.013 0.000 0.331 244 W C 0.242 176.629 176.519 -0.221 0.000 1.144 244 W CA -0.152 56.905 57.345 -0.479 0.000 1.227 244 W CB 1.251 29.990 29.460 -1.202 0.000 1.371 244 W HN 0.812 nan 8.180 nan 0.000 0.491 245 G N 2.215 110.566 108.800 -0.748 0.000 3.859 245 G HA2 0.005 3.973 3.960 0.013 0.000 0.220 245 G HA3 0.005 3.973 3.960 0.013 0.000 0.220 245 G C 0.103 174.668 174.900 -0.560 0.000 0.892 245 G CA 0.039 44.810 45.100 -0.547 0.000 0.858 245 G HN 0.904 nan 8.290 nan 0.000 0.625 246 S N 0.424 115.801 115.700 -0.540 0.000 2.589 246 S HA 0.318 4.796 4.470 0.013 0.000 0.265 246 S C 0.908 175.290 174.600 -0.364 0.000 1.342 246 S CA 0.632 58.633 58.200 -0.333 0.000 1.005 246 S CB 1.279 64.356 63.200 -0.206 0.000 0.909 246 S HN -0.008 nan 8.310 nan 0.000 0.555 247 D N 0.095 120.372 120.400 -0.205 0.000 2.178 247 D HA -0.101 4.547 4.640 0.013 0.000 0.201 247 D C 1.455 177.659 176.300 -0.160 0.000 0.980 247 D CA 1.466 55.363 54.000 -0.171 0.000 0.842 247 D CB -0.475 40.276 40.800 -0.082 0.000 0.948 247 D HN 0.777 nan 8.370 nan 0.000 0.472 248 Y N 1.920 122.089 120.300 -0.218 0.000 2.181 248 Y HA -0.198 4.360 4.550 0.014 0.000 0.288 248 Y C 1.697 177.458 175.900 -0.232 0.000 1.146 248 Y CA 1.606 59.599 58.100 -0.179 0.000 1.164 248 Y CB -0.070 38.304 38.460 -0.142 0.000 0.982 248 Y HN -0.172 nan 8.280 nan 0.000 0.515 249 D N 0.333 120.474 120.400 -0.432 0.000 2.104 249 D HA -0.177 4.471 4.640 0.013 0.000 0.194 249 D C 2.010 177.984 176.300 -0.544 0.000 0.994 249 D CA 1.716 55.317 54.000 -0.666 0.000 0.830 249 D CB -0.212 39.726 40.800 -1.436 0.000 0.959 249 D HN 0.427 nan 8.370 nan 0.000 0.452 250 K N 0.482 120.492 120.400 -0.650 0.000 2.057 250 K HA -0.087 4.240 4.320 0.013 0.000 0.207 250 K C 2.264 178.760 176.600 -0.174 0.000 1.049 250 K CA 1.101 57.085 56.287 -0.504 0.000 0.931 250 K CB -0.204 31.907 32.500 -0.648 0.000 0.714 250 K HN -0.034 nan 8.250 nan 0.000 0.440 251 S N 0.613 116.180 115.700 -0.221 0.000 2.368 251 S HA -0.123 4.355 4.470 0.013 0.000 0.224 251 S C 2.014 176.500 174.600 -0.191 0.000 1.029 251 S CA 1.680 59.789 58.200 -0.152 0.000 0.988 251 S CB -0.137 62.974 63.200 -0.149 0.000 0.838 251 S HN 0.196 nan 8.310 nan 0.000 0.462 252 S N 1.542 117.028 115.700 -0.356 0.000 2.368 252 S HA -0.030 4.448 4.470 0.013 0.000 0.225 252 S C 1.728 176.209 174.600 -0.198 0.000 1.030 252 S CA 1.260 59.264 58.200 -0.327 0.000 0.999 252 S CB -0.632 62.264 63.200 -0.508 0.000 0.844 252 S HN 0.458 nan 8.310 nan 0.000 0.459 253 L N 2.371 123.519 121.223 -0.125 0.000 2.046 253 L HA -0.118 4.230 4.340 0.013 0.000 0.208 253 L C 1.596 178.250 176.870 -0.360 0.000 1.077 253 L CA 1.826 56.539 54.840 -0.212 0.000 0.747 253 L CB -0.814 41.293 42.059 0.081 0.000 0.896 253 L HN 0.088 nan 8.230 nan 0.000 0.432 254 D N -1.218 119.155 120.400 -0.044 0.000 2.123 254 D HA -0.208 4.439 4.640 0.013 0.000 0.196 254 D C 2.382 178.661 176.300 -0.036 0.000 0.992 254 D CA 1.575 55.602 54.000 0.046 0.000 0.833 254 D CB -0.234 40.626 40.800 0.100 0.000 0.954 254 D HN 0.372 nan 8.370 nan 0.000 0.455 255 S N -0.210 115.441 115.700 -0.082 0.000 2.383 255 S HA -0.137 4.341 4.470 0.013 0.000 0.227 255 S C 1.716 176.273 174.600 -0.072 0.000 1.026 255 S CA 0.937 59.103 58.200 -0.057 0.000 0.981 255 S CB -0.032 63.131 63.200 -0.063 0.000 0.818 255 S HN 0.222 nan 8.310 nan 0.000 0.472 256 E N -0.170 119.919 120.200 -0.185 0.000 2.058 256 E HA -0.136 4.222 4.350 0.013 0.000 0.194 256 E C 1.686 178.237 176.600 -0.081 0.000 0.997 256 E CA 1.428 57.712 56.400 -0.194 0.000 0.801 256 E CB -0.255 29.236 29.700 -0.349 0.000 0.746 256 E HN 0.574 nan 8.360 nan 0.000 0.450 257 F N 1.520 121.470 119.950 0.000 0.000 2.234 257 F HA -0.104 4.432 4.527 0.015 0.000 0.299 257 F C 1.947 177.785 175.800 0.063 0.000 1.087 257 F CA 0.717 58.726 58.000 0.014 0.000 1.340 257 F CB -0.569 38.406 39.000 -0.042 0.000 1.031 257 F HN -0.073 nan 8.300 nan 0.000 0.500 258 D N 0.280 120.795 120.400 0.191 0.000 2.178 258 D HA -0.135 4.512 4.640 0.013 0.000 0.201 258 D C 2.366 178.759 176.300 0.156 0.000 0.980 258 D CA 1.339 55.432 54.000 0.156 0.000 0.842 258 D CB -0.474 40.372 40.800 0.078 0.000 0.948 258 D HN 0.239 nan 8.370 nan 0.000 0.472 259 A N 0.510 123.396 122.820 0.109 0.000 1.898 259 A HA -0.122 4.205 4.320 0.013 0.000 0.216 259 A C 2.516 180.143 177.584 0.072 0.000 1.181 259 A CA 1.137 53.213 52.037 0.065 0.000 0.620 259 A CB -0.644 18.382 19.000 0.043 0.000 0.819 259 A HN 0.150 nan 8.150 nan 0.000 0.442 260 V N -1.546 118.468 119.914 0.167 0.000 2.358 260 V HA -0.261 3.866 4.120 0.013 0.000 0.246 260 V C 2.327 178.549 176.094 0.213 0.000 1.047 260 V CA 1.981 64.422 62.300 0.234 0.000 1.035 260 V CB -1.062 30.949 31.823 0.314 0.000 0.658 260 V HN 0.698 nan 8.190 nan 0.000 0.452 261 Y N 1.182 121.546 120.300 0.106 0.000 2.128 261 Y HA -0.254 4.303 4.550 0.012 0.000 0.284 261 Y C 2.621 178.539 175.900 0.029 0.000 1.154 261 Y CA 2.258 60.402 58.100 0.073 0.000 1.149 261 Y CB -0.255 38.240 38.460 0.059 0.000 0.976 261 Y HN 0.228 nan 8.280 nan 0.000 0.505 262 N N -0.090 118.653 118.700 0.071 0.000 2.216 262 N HA -0.174 4.574 4.740 0.013 0.000 0.183 262 N C 1.763 177.173 175.510 -0.165 0.000 1.017 262 N CA 1.219 54.245 53.050 -0.041 0.000 0.861 262 N CB -0.094 38.415 38.487 0.036 0.000 0.986 262 N HN 0.205 nan 8.380 nan 0.000 0.428 263 K N 0.139 120.391 120.400 -0.247 0.000 2.116 263 K HA 0.003 4.331 4.320 0.013 0.000 0.203 263 K C 1.088 177.349 176.600 -0.564 0.000 1.052 263 K CA 1.360 57.344 56.287 -0.504 0.000 0.952 263 K CB -0.053 31.966 32.500 -0.802 0.000 0.729 263 K HN 0.031 nan 8.250 nan 0.000 0.446 264 F N -1.454 118.452 119.950 -0.073 0.000 2.495 264 F HA 0.181 4.715 4.527 0.012 0.000 0.271 264 F C 2.058 177.770 175.800 -0.146 0.000 0.889 264 F CA 0.089 58.041 58.000 -0.081 0.000 1.129 264 F CB -0.747 38.230 39.000 -0.039 0.000 1.169 264 F HN -0.315 nan 8.300 nan 0.000 0.781 265 V N 1.985 121.911 119.914 0.020 0.000 2.282 265 V HA -0.334 3.794 4.120 0.013 0.000 0.249 265 V C 2.308 178.215 176.094 -0.311 0.000 1.057 265 V CA 2.510 64.734 62.300 -0.127 0.000 1.032 265 V CB -1.135 30.624 31.823 -0.107 0.000 0.645 265 V HN 0.435 nan 8.190 nan 0.000 0.447 266 K N 0.713 120.731 120.400 -0.636 0.000 2.442 266 K HA -0.127 4.201 4.320 0.013 0.000 0.198 266 K C 1.136 177.602 176.600 -0.222 0.000 1.042 266 K CA 1.986 57.941 56.287 -0.552 0.000 0.958 266 K CB -0.477 31.608 32.500 -0.693 0.000 0.766 266 K HN 0.581 nan 8.250 nan 0.000 0.474 267 N N 0.083 118.690 118.700 -0.156 0.000 2.268 267 N HA 0.121 4.869 4.740 0.013 0.000 0.204 267 N C 0.252 175.746 175.510 -0.028 0.000 1.124 267 N CA 0.270 53.279 53.050 -0.068 0.000 0.838 267 N CB 1.130 39.590 38.487 -0.045 0.000 0.994 267 N HN 0.452 nan 8.380 nan 0.000 0.489 268 G N 1.245 110.023 108.800 -0.036 0.000 2.176 268 G HA2 -0.312 3.656 3.960 0.013 0.000 0.253 268 G HA3 -0.312 3.656 3.960 0.013 0.000 0.253 268 G C 0.210 175.117 174.900 0.012 0.000 0.979 268 G CA -0.225 44.870 45.100 -0.009 0.000 0.641 268 G HN 0.309 nan 8.290 nan 0.000 0.530 269 R N 1.209 121.731 120.500 0.035 0.000 2.196 269 R HA 0.723 5.070 4.340 0.013 0.000 0.340 269 R C 0.651 176.962 176.300 0.019 0.000 1.043 269 R CA 0.417 56.546 56.100 0.049 0.000 0.883 269 R CB 0.194 30.583 30.300 0.147 0.000 1.078 269 R HN 0.760 nan 8.270 nan 0.000 0.462 270 A N 3.275 126.084 122.820 -0.019 0.000 2.332 270 A HA 0.581 4.908 4.320 0.013 0.000 0.258 270 A C -0.782 176.755 177.584 -0.078 0.000 1.087 270 A CA -0.451 51.565 52.037 -0.036 0.000 0.802 270 A CB 0.894 19.868 19.000 -0.043 0.000 1.042 270 A HN 0.523 nan 8.150 nan 0.000 0.489 271 V N 1.600 121.480 119.914 -0.058 0.000 2.733 271 V HA 0.419 4.547 4.120 0.013 0.000 0.306 271 V C -0.711 175.362 176.094 -0.036 0.000 1.084 271 V CA -0.535 61.723 62.300 -0.071 0.000 0.905 271 V CB 1.773 33.587 31.823 -0.016 0.000 1.010 271 V HN 0.674 nan 8.190 nan 0.000 0.424 272 V N 5.476 125.373 119.914 -0.029 0.000 2.417 272 V HA 0.478 4.606 4.120 0.013 0.000 0.291 272 V C -0.022 176.107 176.094 0.058 0.000 1.024 272 V CA -0.435 61.869 62.300 0.007 0.000 0.861 272 V CB 1.903 33.728 31.823 0.004 0.000 0.985 272 V HN 0.733 nan 8.190 nan 0.000 0.436 273 I N 4.587 125.210 120.570 0.088 0.000 2.260 273 I HA 0.192 4.370 4.170 0.013 0.000 0.297 273 I C 1.662 177.855 176.117 0.126 0.000 1.143 273 I CA 0.242 61.626 61.300 0.141 0.000 1.271 273 I CB 0.660 38.774 38.000 0.191 0.000 1.461 273 I HN 0.795 nan 8.210 nan 0.000 0.530 274 G N 5.209 114.114 108.800 0.175 0.000 2.534 274 G HA2 -0.019 3.949 3.960 0.013 0.000 0.217 274 G HA3 -0.019 3.949 3.960 0.013 0.000 0.217 274 G C 0.502 175.365 174.900 -0.061 0.000 1.128 274 G CA 0.255 45.429 45.100 0.122 0.000 0.784 274 G HN 0.587 nan 8.290 nan 0.000 0.542 275 E N -0.707 119.350 120.200 -0.238 0.000 2.308 275 E HA 0.545 4.903 4.350 0.013 0.000 0.275 275 E C -0.743 175.411 176.600 -0.744 0.000 0.890 275 E CA -0.760 55.328 56.400 -0.521 0.000 0.754 275 E CB 2.235 31.414 29.700 -0.868 0.000 1.207 275 E HN 0.224 nan 8.360 nan 0.000 0.426 276 M N 0.272 119.331 119.600 -0.901 0.000 3.472 276 M HA 0.849 5.337 4.480 0.013 0.000 0.293 276 M C -0.434 175.190 176.300 -1.126 0.000 1.316 276 M CA -0.495 54.152 55.300 -1.087 0.000 0.857 276 M CB 1.059 33.288 32.600 -0.620 0.000 1.708 276 M HN 0.595 nan 8.290 nan 0.000 0.505 277 G N -0.213 108.002 108.800 -0.976 0.000 2.361 277 G HA2 0.545 4.512 3.960 0.013 0.000 0.331 277 G HA3 0.545 4.512 3.960 0.013 0.000 0.331 277 G C -1.618 173.121 174.900 -0.269 0.000 1.324 277 G CA -0.325 43.947 45.100 -1.380 0.000 0.984 277 G HN 1.927 nan 8.290 nan 0.000 0.586 278 S N -1.169 114.484 115.700 -0.078 0.000 2.570 278 S HA 0.818 5.295 4.470 0.013 0.000 0.286 278 S C 0.151 174.692 174.600 -0.097 0.000 1.099 278 S CA -0.288 57.919 58.200 0.012 0.000 0.913 278 S CB 1.808 64.940 63.200 -0.112 0.000 1.085 278 S HN 1.829 nan 8.310 nan 0.000 0.480 279 I N -0.384 119.895 120.570 -0.485 0.000 2.970 279 I HA 0.550 4.728 4.170 0.013 0.000 0.310 279 I C -0.034 175.886 176.117 -0.329 0.000 1.010 279 I CA -0.791 60.157 61.300 -0.585 0.000 1.228 279 I CB 0.581 38.139 38.000 -0.737 0.000 1.433 279 I HN 0.601 nan 8.210 nan 0.000 0.573 280 N N 2.705 121.245 118.700 -0.267 0.000 2.469 280 N HA 0.190 4.938 4.740 0.013 0.000 0.239 280 N C -0.653 174.756 175.510 -0.169 0.000 1.053 280 N CA -0.173 52.776 53.050 -0.168 0.000 0.937 280 N CB 0.447 38.855 38.487 -0.132 0.000 1.163 280 N HN 0.583 nan 8.380 nan 0.000 0.509 281 K N 2.340 122.653 120.400 -0.145 0.000 2.814 281 K HA 0.148 4.476 4.320 0.013 0.000 0.213 281 K C -0.079 176.493 176.600 -0.048 0.000 1.113 281 K CA -0.412 55.810 56.287 -0.108 0.000 1.145 281 K CB -0.078 32.348 32.500 -0.123 0.000 0.948 281 K HN 0.433 nan 8.250 nan 0.000 0.464 282 N N 2.769 121.446 118.700 -0.038 0.000 2.727 282 N HA -0.167 4.581 4.740 0.013 0.000 0.249 282 N C -1.284 174.241 175.510 0.025 0.000 1.048 282 N CA 0.826 53.872 53.050 -0.007 0.000 0.714 282 N CB -1.202 37.280 38.487 -0.009 0.000 0.959 282 N HN 0.558 nan 8.380 nan 0.000 0.544 283 N N -2.355 116.370 118.700 0.042 0.000 2.679 283 N HA 0.212 4.960 4.740 0.013 0.000 0.302 283 N C 0.593 176.183 175.510 0.133 0.000 1.941 283 N CA -0.144 52.965 53.050 0.097 0.000 0.875 283 N CB -0.157 38.409 38.487 0.132 0.000 1.278 283 N HN -0.046 nan 8.380 nan 0.000 0.490 284 T N 0.314 114.930 114.554 0.103 0.000 2.684 284 T HA -0.141 4.217 4.350 0.013 0.000 0.267 284 T C 1.927 176.715 174.700 0.146 0.000 1.036 284 T CA 2.110 64.278 62.100 0.113 0.000 1.148 284 T CB -0.143 68.773 68.868 0.081 0.000 0.863 284 T HN 0.584 nan 8.240 nan 0.000 0.436 285 A N 1.319 124.221 122.820 0.135 0.000 1.908 285 A HA 0.091 4.418 4.320 0.013 0.000 0.218 285 A C 2.620 180.324 177.584 0.199 0.000 1.181 285 A CA 1.966 54.089 52.037 0.143 0.000 0.627 285 A CB -1.059 18.010 19.000 0.115 0.000 0.818 285 A HN 0.527 nan 8.150 nan 0.000 0.445 286 A N -0.268 122.699 122.820 0.244 0.000 1.898 286 A HA -0.116 4.212 4.320 0.013 0.000 0.216 286 A C 2.221 180.067 177.584 0.437 0.000 1.181 286 A CA 1.377 53.612 52.037 0.330 0.000 0.620 286 A CB -0.427 18.816 19.000 0.405 0.000 0.819 286 A HN 0.551 nan 8.150 nan 0.000 0.442 287 R N -0.641 120.134 120.500 0.459 0.000 2.120 287 R HA -0.059 4.289 4.340 0.013 0.000 0.234 287 R C 1.976 178.492 176.300 0.359 0.000 1.123 287 R CA 1.275 57.655 56.100 0.467 0.000 0.975 287 R CB -0.544 29.947 30.300 0.319 0.000 0.866 287 R HN 0.381 nan 8.270 nan 0.000 0.446 288 V N 0.629 120.700 119.914 0.262 0.000 2.261 288 V HA -0.262 3.865 4.120 0.013 0.000 0.246 288 V C 2.150 178.381 176.094 0.228 0.000 1.047 288 V CA 2.287 64.710 62.300 0.205 0.000 1.015 288 V CB -0.561 31.352 31.823 0.150 0.000 0.642 288 V HN 0.402 nan 8.190 nan 0.000 0.446 289 T N -0.876 113.832 114.554 0.257 0.000 2.652 289 T HA -0.286 4.072 4.350 0.013 0.000 0.267 289 T C 1.865 176.735 174.700 0.283 0.000 1.039 289 T CA 2.008 64.291 62.100 0.305 0.000 1.153 289 T CB -0.519 68.566 68.868 0.362 0.000 0.863 289 T HN 0.630 nan 8.240 nan 0.000 0.428 290 H N 1.428 120.513 119.070 0.025 0.000 2.290 290 H HA -0.061 4.503 4.556 0.013 0.000 0.298 290 H C 2.432 177.720 175.328 -0.067 0.000 1.087 290 H CA 1.834 57.556 56.048 -0.544 0.000 1.291 290 H CB -0.421 28.982 29.762 -0.599 0.000 1.369 290 H HN 0.347 nan 8.280 nan 0.000 0.492 291 A N 0.918 123.853 122.820 0.192 0.000 1.883 291 A HA -0.219 4.108 4.320 0.013 0.000 0.217 291 A C 2.450 180.231 177.584 0.328 0.000 1.186 291 A CA 1.917 54.140 52.037 0.311 0.000 0.624 291 A CB -0.731 18.498 19.000 0.383 0.000 0.822 291 A HN 0.693 nan 8.150 nan 0.000 0.444 292 E N -1.950 118.393 120.200 0.238 0.000 2.072 292 E HA -0.213 4.145 4.350 0.013 0.000 0.191 292 E C 1.860 178.560 176.600 0.167 0.000 0.985 292 E CA 1.219 57.729 56.400 0.183 0.000 0.801 292 E CB -0.294 29.495 29.700 0.150 0.000 0.750 292 E HN 0.705 nan 8.360 nan 0.000 0.452 293 Y N -0.287 120.070 120.300 0.096 0.000 2.145 293 Y HA -0.292 4.267 4.550 0.014 0.000 0.286 293 Y C 2.113 178.088 175.900 0.125 0.000 1.145 293 Y CA 2.021 60.195 58.100 0.122 0.000 1.148 293 Y CB -0.400 38.205 38.460 0.241 0.000 0.981 293 Y HN 0.191 nan 8.280 nan 0.000 0.507 294 Y N 0.281 120.604 120.300 0.037 0.000 2.114 294 Y HA -0.321 4.237 4.550 0.012 0.000 0.282 294 Y C 2.450 178.382 175.900 0.054 0.000 1.165 294 Y CA 1.674 59.831 58.100 0.094 0.000 1.148 294 Y CB -1.042 37.372 38.460 -0.077 0.000 0.972 294 Y HN 0.180 nan 8.280 nan 0.000 0.504 295 A N 0.926 123.948 122.820 0.336 0.000 1.865 295 A HA -0.252 4.076 4.320 0.013 0.000 0.217 295 A C 2.270 179.792 177.584 -0.103 0.000 1.191 295 A CA 2.505 54.579 52.037 0.062 0.000 0.623 295 A CB -0.807 18.091 19.000 -0.170 0.000 0.826 295 A HN 0.633 nan 8.150 nan 0.000 0.444 296 K N -0.964 119.354 120.400 -0.137 0.000 2.155 296 K HA -0.044 4.284 4.320 0.013 0.000 0.203 296 K C 2.143 178.590 176.600 -0.257 0.000 1.052 296 K CA 1.643 57.810 56.287 -0.200 0.000 0.948 296 K CB -0.404 31.981 32.500 -0.193 0.000 0.728 296 K HN 0.292 nan 8.250 nan 0.000 0.448 297 S N 0.730 116.238 115.700 -0.320 0.000 2.371 297 S HA -0.034 4.444 4.470 0.013 0.000 0.224 297 S C 2.172 176.612 174.600 -0.267 0.000 1.029 297 S CA 0.921 58.979 58.200 -0.236 0.000 0.978 297 S CB -0.329 62.816 63.200 -0.091 0.000 0.833 297 S HN 0.502 nan 8.310 nan 0.000 0.466 298 A N 1.436 123.921 122.820 -0.559 0.000 1.877 298 A HA -0.062 4.266 4.320 0.013 0.000 0.216 298 A C 2.079 179.421 177.584 -0.403 0.000 1.186 298 A CA 2.062 53.556 52.037 -0.905 0.000 0.620 298 A CB -0.768 17.720 19.000 -0.853 0.000 0.822 298 A HN 0.499 nan 8.150 nan 0.000 0.443 299 K N 0.352 120.593 120.400 -0.266 0.000 2.097 299 K HA 0.023 4.351 4.320 0.013 0.000 0.206 299 K C 1.836 178.346 176.600 -0.150 0.000 1.049 299 K CA 1.508 57.687 56.287 -0.179 0.000 0.933 299 K CB -0.634 31.769 32.500 -0.163 0.000 0.717 299 K HN 0.344 nan 8.250 nan 0.000 0.442 300 A N 0.085 122.803 122.820 -0.169 0.000 2.125 300 A HA -0.076 4.252 4.320 0.013 0.000 0.219 300 A C 1.479 178.960 177.584 -0.172 0.000 1.156 300 A CA 1.301 53.246 52.037 -0.153 0.000 0.671 300 A CB -0.269 18.637 19.000 -0.156 0.000 0.794 300 A HN 0.261 nan 8.150 nan 0.000 0.459 301 R N -1.543 118.867 120.500 -0.150 0.000 2.552 301 R HA 0.339 4.686 4.340 0.013 0.000 0.314 301 R C 1.083 177.458 176.300 0.125 0.000 1.041 301 R CA 0.670 56.733 56.100 -0.061 0.000 1.076 301 R CB 0.095 30.396 30.300 0.000 0.000 1.290 301 R HN 0.559 nan 8.270 nan 0.000 0.563 302 G N 0.477 109.295 108.800 0.029 0.000 2.155 302 G HA2 -0.289 3.679 3.960 0.013 0.000 0.257 302 G HA3 -0.289 3.679 3.960 0.013 0.000 0.257 302 G C -0.010 174.884 174.900 -0.010 0.000 0.983 302 G CA 0.019 45.141 45.100 0.036 0.000 0.676 302 G HN 0.224 nan 8.290 nan 0.000 0.528 303 L N 0.607 121.795 121.223 -0.058 0.000 2.334 303 L HA 0.587 4.935 4.340 0.013 0.000 0.277 303 L C 0.388 177.206 176.870 -0.087 0.000 1.075 303 L CA -0.522 54.272 54.840 -0.077 0.000 0.804 303 L CB 1.675 43.646 42.059 -0.146 0.000 1.174 303 L HN 0.045 nan 8.230 nan 0.000 0.438 304 T N 3.846 118.370 114.554 -0.050 0.000 2.756 304 T HA 0.397 4.755 4.350 0.013 0.000 0.290 304 T C -2.477 172.249 174.700 0.044 0.000 0.985 304 T CA -1.138 60.945 62.100 -0.029 0.000 0.955 304 T CB 1.446 70.284 68.868 -0.050 0.000 0.930 304 T HN 0.360 nan 8.240 nan 0.000 0.451 305 P HA 0.579 nan 4.420 nan 0.000 0.290 305 P C -0.978 176.521 177.300 0.333 0.000 1.275 305 P CA -0.751 62.493 63.100 0.240 0.000 0.841 305 P CB 1.390 33.323 31.700 0.388 0.000 1.042 306 I N 1.666 122.401 120.570 0.274 0.000 2.468 306 I HA 0.248 4.425 4.170 0.013 0.000 0.285 306 I C 0.187 176.418 176.117 0.190 0.000 1.039 306 I CA -0.820 60.652 61.300 0.286 0.000 1.074 306 I CB 1.667 39.765 38.000 0.163 0.000 1.228 306 I HN 0.359 nan 8.210 nan 0.000 0.436 307 W N 7.575 128.935 121.300 0.100 0.000 2.251 307 W HA 0.011 4.678 4.660 0.012 0.000 0.327 307 W C -0.415 176.003 176.519 -0.168 0.000 1.361 307 W CA -0.178 57.094 57.345 -0.122 0.000 1.234 307 W CB 1.198 30.589 29.460 -0.115 0.000 1.212 307 W HN 0.639 nan 8.180 nan 0.000 0.557 308 W N 9.049 130.000 121.300 -0.581 0.000 2.416 308 W HA 0.121 4.788 4.660 0.012 0.000 0.318 308 W C -0.811 175.633 176.519 -0.125 0.000 1.150 308 W CA -0.160 56.943 57.345 -0.403 0.000 1.392 308 W CB 0.512 29.690 29.460 -0.470 0.000 1.311 308 W HN 0.280 nan 8.180 nan 0.000 0.436 309 D N 5.854 125.794 120.400 -0.768 0.000 2.460 309 D HA 0.011 4.659 4.640 0.013 0.000 0.232 309 D C 0.776 176.635 176.300 -0.734 0.000 1.079 309 D CA -0.176 53.532 54.000 -0.486 0.000 0.864 309 D CB 0.611 41.120 40.800 -0.485 0.000 1.048 309 D HN 0.483 nan 8.370 nan 0.000 0.523 310 N N 2.632 121.072 118.700 -0.435 0.000 2.322 310 N HA 0.106 4.854 4.740 0.013 0.000 0.194 310 N C 1.325 176.849 175.510 0.023 0.000 1.126 310 N CA 0.323 53.228 53.050 -0.241 0.000 0.845 310 N CB 0.295 38.849 38.487 0.112 0.000 0.976 310 N HN 0.511 nan 8.380 nan 0.000 0.475 311 G N -0.673 108.171 108.800 0.074 0.000 2.148 311 G HA2 -0.315 3.652 3.960 0.013 0.000 0.254 311 G HA3 -0.315 3.652 3.960 0.013 0.000 0.254 311 G C -0.754 174.277 174.900 0.218 0.000 0.981 311 G CA 0.528 45.712 45.100 0.140 0.000 0.670 311 G HN 0.532 nan 8.290 nan 0.000 0.528 312 Y N 1.380 121.729 120.300 0.082 0.000 2.345 312 Y HA 0.559 5.116 4.550 0.013 0.000 0.331 312 Y C 0.757 176.698 175.900 0.069 0.000 0.959 312 Y CA -1.496 56.645 58.100 0.067 0.000 1.204 312 Y CB 1.727 40.230 38.460 0.072 0.000 1.135 312 Y HN 0.441 nan 8.280 nan 0.000 0.477 313 S N 2.899 118.537 115.700 -0.104 0.000 2.819 313 S HA 0.216 4.694 4.470 0.013 0.000 0.249 313 S C -0.533 173.929 174.600 -0.230 0.000 1.030 313 S CA -0.312 57.805 58.200 -0.138 0.000 1.052 313 S CB -0.446 62.755 63.200 0.001 0.000 1.017 313 S HN 0.222 nan 8.310 nan 0.000 0.576 314 V N 3.267 122.936 119.914 -0.408 0.000 2.493 314 V HA 0.436 4.563 4.120 0.013 0.000 0.292 314 V C 1.094 177.040 176.094 -0.245 0.000 1.016 314 V CA 0.049 62.189 62.300 -0.267 0.000 1.097 314 V CB -0.327 31.369 31.823 -0.212 0.000 0.947 314 V HN 0.667 nan 8.190 nan 0.000 0.479 315 A N 4.750 127.488 122.820 -0.136 0.000 2.546 315 A HA 0.491 4.819 4.320 0.013 0.000 0.243 315 A C 1.549 179.070 177.584 -0.105 0.000 1.063 315 A CA 0.541 52.513 52.037 -0.110 0.000 0.757 315 A CB -0.400 18.563 19.000 -0.060 0.000 0.991 315 A HN 2.165 nan 8.150 nan 0.000 0.503 316 G N 1.530 110.261 108.800 -0.115 0.000 2.176 316 G HA2 -0.191 3.777 3.960 0.013 0.000 0.253 316 G HA3 -0.191 3.777 3.960 0.013 0.000 0.253 316 G C 0.198 175.041 174.900 -0.094 0.000 0.979 316 G CA 0.576 45.622 45.100 -0.091 0.000 0.641 316 G HN 0.730 nan 8.290 nan 0.000 0.530 317 K N 0.544 120.860 120.400 -0.140 0.000 2.156 317 K HA 0.779 5.107 4.320 0.013 0.000 0.254 317 K C 0.672 177.189 176.600 -0.138 0.000 0.950 317 K CA 0.032 56.257 56.287 -0.103 0.000 0.849 317 K CB 1.720 34.179 32.500 -0.069 0.000 1.100 317 K HN 0.626 nan 8.250 nan 0.000 0.434 318 A N 1.838 124.625 122.820 -0.055 0.000 2.466 318 A HA 0.107 4.435 4.320 0.013 0.000 0.238 318 A C 0.264 177.827 177.584 -0.035 0.000 1.074 318 A CA 0.345 52.340 52.037 -0.069 0.000 0.774 318 A CB -0.051 18.943 19.000 -0.010 0.000 1.015 318 A HN 0.819 nan 8.150 nan 0.000 0.498 319 E N -1.069 119.046 120.200 -0.141 0.000 3.286 319 E HA -0.160 4.197 4.350 0.013 0.000 0.292 319 E C 0.324 176.904 176.600 -0.032 0.000 0.928 319 E CA 1.467 57.861 56.400 -0.009 0.000 0.982 319 E CB -2.629 27.213 29.700 0.237 0.000 1.500 319 E HN 1.086 nan 8.360 nan 0.000 0.441 320 T N -1.614 112.722 114.554 -0.363 0.000 4.098 320 T HA 0.427 4.784 4.350 0.013 0.000 0.291 320 T C 0.934 175.487 174.700 -0.246 0.000 1.440 320 T CA -0.437 61.436 62.100 -0.378 0.000 1.164 320 T CB -1.093 67.448 68.868 -0.545 0.000 1.313 320 T HN 0.037 nan 8.240 nan 0.000 0.951 321 F N 1.336 121.376 119.950 0.151 0.000 2.743 321 F HA 0.300 4.835 4.527 0.013 0.000 0.297 321 F C 2.024 178.038 175.800 0.357 0.000 1.131 321 F CA -0.681 57.476 58.000 0.260 0.000 1.426 321 F CB -0.113 39.076 39.000 0.315 0.000 1.116 321 F HN 0.559 nan 8.300 nan 0.000 0.583 322 G N 1.330 110.346 108.800 0.360 0.000 2.380 322 G HA2 0.304 4.272 3.960 0.013 0.000 0.242 322 G HA3 0.304 4.272 3.960 0.013 0.000 0.242 322 G C 0.790 175.868 174.900 0.298 0.000 1.298 322 G CA -0.154 45.126 45.100 0.301 0.000 0.878 322 G HN 0.497 nan 8.290 nan 0.000 0.542 323 I N -0.368 120.411 120.570 0.349 0.000 4.624 323 I HA 0.476 4.653 4.170 0.013 0.000 0.327 323 I C 0.037 176.429 176.117 0.457 0.000 1.295 323 I CA -0.443 61.057 61.300 0.333 0.000 1.267 323 I CB 0.411 38.512 38.000 0.169 0.000 1.249 323 I HN 0.302 nan 8.210 nan 0.000 0.440 324 F N 3.679 123.733 119.950 0.173 0.000 2.404 324 F HA 0.505 5.041 4.527 0.014 0.000 0.339 324 F C 0.029 175.714 175.800 -0.192 0.000 1.105 324 F CA -1.001 56.799 58.000 -0.333 0.000 1.087 324 F CB 0.884 39.439 39.000 -0.740 0.000 1.143 324 F HN -0.084 nan 8.300 nan 0.000 0.491 325 N N 5.976 124.073 118.700 -1.006 0.000 2.437 325 N HA 0.176 4.923 4.740 0.013 0.000 0.243 325 N C 0.782 175.613 175.510 -1.133 0.000 1.041 325 N CA -0.035 52.557 53.050 -0.764 0.000 0.940 325 N CB 0.662 38.870 38.487 -0.465 0.000 1.133 325 N HN 0.790 nan 8.380 nan 0.000 0.506 326 R N 1.338 121.441 120.500 -0.661 0.000 2.115 326 R HA -0.006 4.341 4.340 0.013 0.000 0.226 326 R C 1.600 177.733 176.300 -0.279 0.000 1.100 326 R CA 1.077 56.924 56.100 -0.421 0.000 0.980 326 R CB 0.101 30.372 30.300 -0.048 0.000 0.875 326 R HN 0.435 nan 8.270 nan 0.000 0.445 327 S N 1.042 116.607 115.700 -0.224 0.000 2.406 327 S HA -0.036 4.442 4.470 0.013 0.000 0.228 327 S C 1.311 175.813 174.600 -0.164 0.000 1.020 327 S CA 1.067 59.181 58.200 -0.145 0.000 0.965 327 S CB -0.083 63.058 63.200 -0.099 0.000 0.798 327 S HN 0.307 nan 8.310 nan 0.000 0.488 328 N N 0.287 118.844 118.700 -0.238 0.000 2.392 328 N HA 0.228 4.975 4.740 0.013 0.000 0.177 328 N C -0.081 175.296 175.510 -0.222 0.000 1.066 328 N CA 0.049 52.978 53.050 -0.201 0.000 0.895 328 N CB -0.113 38.255 38.487 -0.199 0.000 0.988 328 N HN -0.013 nan 8.380 nan 0.000 0.457 329 L N 0.426 121.437 121.223 -0.353 0.000 4.040 329 L HA -0.213 4.134 4.340 0.013 0.000 0.410 329 L C 0.106 176.835 176.870 -0.234 0.000 1.187 329 L CA 1.068 55.754 54.840 -0.258 0.000 0.956 329 L CB -2.928 39.090 42.059 -0.067 0.000 2.022 329 L HN 0.367 nan 8.230 nan 0.000 0.897 330 T N -5.545 108.764 114.554 -0.409 0.000 2.910 330 T HA 0.679 5.037 4.350 0.013 0.000 0.287 330 T C -0.439 174.017 174.700 -0.406 0.000 1.050 330 T CA -0.819 61.146 62.100 -0.225 0.000 1.011 330 T CB 1.364 70.187 68.868 -0.076 0.000 1.195 330 T HN 0.139 nan 8.240 nan 0.000 0.540 331 W N 1.095 122.407 121.300 0.019 0.000 2.335 331 W HA 0.415 5.083 4.660 0.013 0.000 0.307 331 W C 0.528 177.047 176.519 -0.001 0.000 1.117 331 W CA -0.485 56.894 57.345 0.056 0.000 1.228 331 W CB 0.880 30.402 29.460 0.102 0.000 1.240 331 W HN 0.722 nan 8.180 nan 0.000 0.468 332 D N 2.569 123.060 120.400 0.151 0.000 2.178 332 D HA -0.039 4.609 4.640 0.013 0.000 0.202 332 D C 0.900 177.282 176.300 0.136 0.000 0.974 332 D CA 1.025 55.084 54.000 0.098 0.000 0.841 332 D CB 0.228 41.059 40.800 0.053 0.000 0.953 332 D HN 0.285 nan 8.370 nan 0.000 0.478 333 A N 0.727 123.671 122.820 0.207 0.000 3.204 333 A HA 0.325 4.653 4.320 0.013 0.000 0.327 333 A C -1.701 175.955 177.584 0.120 0.000 0.998 333 A CA -0.950 51.169 52.037 0.136 0.000 0.891 333 A CB 0.837 19.897 19.000 0.100 0.000 1.061 333 A HN -0.085 nan 8.150 nan 0.000 0.478 334 P HA -0.163 nan 4.420 nan 0.000 0.217 334 P C 0.829 178.099 177.300 -0.050 0.000 1.150 334 P CA 1.357 64.481 63.100 0.040 0.000 0.832 334 P CB 0.441 32.190 31.700 0.081 0.000 0.787 335 E N -0.170 120.028 120.200 -0.002 0.000 2.106 335 E HA -0.088 4.269 4.350 0.013 0.000 0.192 335 E C 2.161 178.756 176.600 -0.009 0.000 0.984 335 E CA 0.848 57.246 56.400 -0.003 0.000 0.806 335 E CB -0.997 28.722 29.700 0.031 0.000 0.750 335 E HN 0.033 nan 8.360 nan 0.000 0.458 336 V N 1.217 121.125 119.914 -0.010 0.000 2.307 336 V HA -0.257 3.871 4.120 0.013 0.000 0.245 336 V C 2.280 178.297 176.094 -0.127 0.000 1.045 336 V CA 1.710 63.992 62.300 -0.030 0.000 1.024 336 V CB -0.476 31.324 31.823 -0.038 0.000 0.651 336 V HN 0.393 nan 8.190 nan 0.000 0.449 337 M N 0.319 119.790 119.600 -0.215 0.000 2.082 337 M HA -0.240 4.247 4.480 0.013 0.000 0.258 337 M C 2.160 178.311 176.300 -0.248 0.000 1.069 337 M CA 2.082 57.200 55.300 -0.305 0.000 1.102 337 M CB -0.655 31.575 32.600 -0.616 0.000 1.336 337 M HN 0.298 nan 8.290 nan 0.000 0.404 338 K N -0.296 119.969 120.400 -0.226 0.000 2.103 338 K HA -0.012 4.316 4.320 0.013 0.000 0.204 338 K C 2.046 178.582 176.600 -0.106 0.000 1.052 338 K CA 1.253 57.423 56.287 -0.194 0.000 0.945 338 K CB -0.229 32.180 32.500 -0.152 0.000 0.722 338 K HN 0.445 nan 8.250 nan 0.000 0.443 339 A N 0.965 123.766 122.820 -0.031 0.000 1.898 339 A HA -0.160 4.168 4.320 0.013 0.000 0.216 339 A C 1.960 179.590 177.584 0.078 0.000 1.181 339 A CA 1.032 53.090 52.037 0.034 0.000 0.620 339 A CB -0.617 18.435 19.000 0.087 0.000 0.819 339 A HN 0.299 nan 8.150 nan 0.000 0.442 340 F N 1.015 120.920 119.950 -0.075 0.000 2.069 340 F HA -0.187 4.349 4.527 0.014 0.000 0.298 340 F C 2.015 177.744 175.800 -0.119 0.000 1.113 340 F CA 1.412 59.387 58.000 -0.041 0.000 1.214 340 F CB -0.237 38.751 39.000 -0.020 0.000 0.978 340 F HN 0.140 nan 8.300 nan 0.000 0.474 341 I N 0.571 120.993 120.570 -0.246 0.000 2.286 341 I HA -0.289 3.889 4.170 0.013 0.000 0.248 341 I C 2.411 178.356 176.117 -0.286 0.000 1.115 341 I CA 1.406 62.456 61.300 -0.415 0.000 1.392 341 I CB -1.395 36.330 38.000 -0.459 0.000 1.065 341 I HN 0.247 nan 8.210 nan 0.000 0.418 342 K N 0.956 121.246 120.400 -0.183 0.000 2.057 342 K HA -0.131 4.196 4.320 0.013 0.000 0.206 342 K C 2.122 178.649 176.600 -0.121 0.000 1.050 342 K CA 1.532 57.742 56.287 -0.128 0.000 0.935 342 K CB -0.351 32.105 32.500 -0.074 0.000 0.715 342 K HN 0.343 nan 8.250 nan 0.000 0.439 343 G N 1.296 110.028 108.800 -0.113 0.000 2.470 343 G HA2 -0.164 3.804 3.960 0.013 0.000 0.220 343 G HA3 -0.164 3.804 3.960 0.013 0.000 0.220 343 G C 1.375 176.172 174.900 -0.171 0.000 1.121 343 G CA 0.304 45.337 45.100 -0.110 0.000 0.766 343 G HN 0.196 nan 8.290 nan 0.000 0.553 344 I N 1.260 121.681 120.570 -0.249 0.000 2.394 344 I HA 0.082 4.260 4.170 0.013 0.000 0.251 344 I C 2.085 178.094 176.117 -0.180 0.000 1.136 344 I CA 1.255 62.401 61.300 -0.256 0.000 1.425 344 I CB -1.554 36.239 38.000 -0.344 0.000 1.079 344 I HN 0.345 nan 8.210 nan 0.000 0.425 345 G N 0.177 108.882 108.800 -0.158 0.000 2.601 345 G HA2 0.012 3.980 3.960 0.013 0.000 0.252 345 G HA3 0.012 3.980 3.960 0.013 0.000 0.252 345 G C 0.141 174.975 174.900 -0.111 0.000 1.294 345 G CA -0.118 44.911 45.100 -0.118 0.000 0.912 345 G HN 0.917 nan 8.290 nan 0.000 0.574 346 G N -3.170 105.579 108.800 -0.085 0.000 2.430 346 G HA2 0.688 4.656 3.960 0.013 0.000 0.300 346 G HA3 0.688 4.656 3.960 0.013 0.000 0.300 346 G C 0.450 175.319 174.900 -0.052 0.000 1.330 346 G CA 0.931 45.989 45.100 -0.070 0.000 0.813 346 G HN 2.180 nan 8.290 nan 0.000 0.487 347 S N -1.370 114.306 115.700 -0.040 0.000 2.539 347 S HA 0.545 5.023 4.470 0.013 0.000 0.221 347 S C 0.716 175.302 174.600 -0.024 0.000 0.987 347 S CA 0.767 58.949 58.200 -0.029 0.000 0.929 347 S CB 0.179 63.367 63.200 -0.022 0.000 0.832 347 S HN 0.757 nan 8.310 nan 0.000 0.492 348 S N 0.000 115.684 115.700 -0.027 0.000 2.498 348 S HA 0.000 4.478 4.470 0.013 0.000 0.327 348 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 348 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 348 S HN 0.000 nan 8.310 nan 0.000 0.517