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 2br2_1_N DATA FIRST_RESID 8 DATA SEQUENCE ERPKLILDDG KRTDGRKPDE LRSIKIELGV LKNADGSAIF EMGNTKAIAA DATA SEQUENCE VYGPKEMHPR HLSLPDRAVL RVRYHMTPFS TDERKNPAPS RREIELSKVI DATA SEQUENCE REALESAVLV ELFPRTAIDV FTEILQADAG SRLVSLMAAS LALADAGIPM DATA SEQUENCE RDLIAGVAVG KADGVIILDL NETEDMWGEA DMPIAMMPSL NQVTLFQLNG DATA SEQUENCE SMTPDEFRQA FDLAVKGINI IYNLEREALK SKYVEFKEEG V 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.434 176.600 -0.277 0.000 1.382 8 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 8 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 9 R N 4.537 124.683 120.500 -0.590 0.000 2.537 9 R HA 0.413 4.753 4.340 0.000 0.000 0.280 9 R C -1.826 173.966 176.300 -0.847 0.000 1.058 9 R CA -0.996 54.268 56.100 -1.392 0.000 1.057 9 R CB 0.455 30.192 30.300 -0.939 0.000 0.973 9 R HN 0.378 nan 8.270 nan 0.000 0.438 10 P HA 0.197 nan 4.420 nan 0.000 0.287 10 P C -1.499 175.592 177.300 -0.349 0.000 1.270 10 P CA -0.683 62.127 63.100 -0.483 0.000 0.844 10 P CB 1.056 32.530 31.700 -0.376 0.000 1.068 11 K N 1.393 121.677 120.400 -0.194 0.000 2.350 11 K HA 0.163 4.483 4.320 0.000 0.000 0.279 11 K C 0.707 177.262 176.600 -0.075 0.000 1.027 11 K CA -0.122 56.096 56.287 -0.113 0.000 0.969 11 K CB 0.138 32.593 32.500 -0.076 0.000 0.954 11 K HN 0.402 nan 8.250 nan 0.000 0.474 12 L N 3.841 125.044 121.223 -0.032 0.000 2.425 12 L HA 0.202 4.542 4.340 0.000 0.000 0.215 12 L C 0.212 177.090 176.870 0.013 0.000 1.065 12 L CA 0.022 54.867 54.840 0.009 0.000 0.842 12 L CB 0.324 42.413 42.059 0.051 0.000 1.033 12 L HN 0.559 nan 8.230 nan 0.000 0.474 13 I N 0.464 121.038 120.570 0.007 0.000 2.355 13 I HA 0.220 4.390 4.170 0.000 0.000 0.288 13 I C 0.085 176.200 176.117 -0.003 0.000 0.999 13 I CA -0.161 61.143 61.300 0.007 0.000 1.163 13 I CB 1.419 39.426 38.000 0.012 0.000 1.316 13 I HN -0.047 nan 8.210 nan 0.000 0.454 14 L N 4.395 125.616 121.223 -0.004 0.000 2.598 14 L HA 0.255 4.595 4.340 0.000 0.000 0.202 14 L C 1.115 177.981 176.870 -0.005 0.000 1.190 14 L CA -0.420 54.415 54.840 -0.008 0.000 0.869 14 L CB 0.144 42.198 42.059 -0.008 0.000 1.529 14 L HN 0.527 nan 8.230 nan 0.000 0.520 15 D N -0.206 120.190 120.400 -0.006 0.000 2.194 15 D HA -0.120 4.520 4.640 0.000 0.000 0.204 15 D C 1.505 177.804 176.300 -0.002 0.000 0.964 15 D CA 0.986 54.983 54.000 -0.005 0.000 0.846 15 D CB -0.001 40.796 40.800 -0.006 0.000 0.962 15 D HN 0.528 nan 8.370 nan 0.000 0.490 16 D N 0.357 120.756 120.400 -0.001 0.000 2.221 16 D HA -0.119 4.521 4.640 0.000 0.000 0.204 16 D C 1.667 177.968 176.300 0.003 0.000 0.982 16 D CA 1.331 55.331 54.000 0.001 0.000 0.857 16 D CB 0.137 40.937 40.800 0.001 0.000 0.934 16 D HN 0.347 nan 8.370 nan 0.000 0.475 17 G N 0.692 109.495 108.800 0.003 0.000 2.179 17 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 17 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 17 G C 0.221 175.126 174.900 0.009 0.000 0.990 17 G CA -0.149 44.955 45.100 0.006 0.000 0.646 17 G HN 0.311 nan 8.290 nan 0.000 0.517 18 K N 0.611 121.015 120.400 0.007 0.000 2.126 18 K HA 0.566 4.886 4.320 0.000 0.000 0.257 18 K C 1.020 177.627 176.600 0.011 0.000 1.007 18 K CA -0.624 55.669 56.287 0.009 0.000 0.928 18 K CB 0.862 33.366 32.500 0.007 0.000 1.013 18 K HN 0.219 nan 8.250 nan 0.000 0.473 19 R N -0.160 120.349 120.500 0.015 0.000 2.574 19 R HA 0.052 4.392 4.340 0.000 0.000 0.266 19 R C 1.659 177.969 176.300 0.017 0.000 1.157 19 R CA 0.017 56.128 56.100 0.019 0.000 1.187 19 R CB 0.181 30.497 30.300 0.027 0.000 1.179 19 R HN 0.785 nan 8.270 nan 0.000 0.600 20 T N -1.982 112.584 114.554 0.021 0.000 2.915 20 T HA -0.135 4.215 4.350 0.000 0.000 0.269 20 T C 1.005 175.717 174.700 0.019 0.000 1.071 20 T CA 1.477 63.588 62.100 0.017 0.000 1.132 20 T CB -0.273 68.609 68.868 0.024 0.000 0.878 20 T HN 0.695 nan 8.240 nan 0.000 0.479 21 D N 0.471 120.885 120.400 0.024 0.000 2.340 21 D HA 0.303 4.943 4.640 0.000 0.000 0.217 21 D C 1.562 177.872 176.300 0.016 0.000 1.081 21 D CA 0.340 54.353 54.000 0.022 0.000 0.842 21 D CB -0.558 40.259 40.800 0.029 0.000 0.934 21 D HN 0.567 nan 8.370 nan 0.000 0.511 22 G N 0.208 109.017 108.800 0.014 0.000 2.175 22 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 22 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 22 G C 0.319 175.226 174.900 0.010 0.000 0.982 22 G CA -0.210 44.895 45.100 0.009 0.000 0.641 22 G HN 0.425 nan 8.290 nan 0.000 0.527 23 R N 0.584 121.093 120.500 0.016 0.000 2.582 23 R HA 0.469 4.809 4.340 0.000 0.000 0.271 23 R C 0.649 176.961 176.300 0.020 0.000 1.078 23 R CA -0.204 55.908 56.100 0.019 0.000 1.127 23 R CB 0.608 30.924 30.300 0.028 0.000 1.038 23 R HN 0.219 nan 8.270 nan 0.000 0.500 24 K N 2.251 122.663 120.400 0.020 0.000 2.168 24 K HA 0.086 4.406 4.320 0.000 0.000 0.258 24 K C -1.626 174.990 176.600 0.026 0.000 1.010 24 K CA -1.549 54.751 56.287 0.020 0.000 0.929 24 K CB 0.582 33.093 32.500 0.019 0.000 0.998 24 K HN 0.266 nan 8.250 nan 0.000 0.479 25 P HA -0.196 nan 4.420 nan 0.000 0.218 25 P C 0.095 177.413 177.300 0.030 0.000 1.146 25 P CA 1.387 64.504 63.100 0.027 0.000 0.813 25 P CB 0.102 31.816 31.700 0.024 0.000 0.778 26 D N -1.331 119.087 120.400 0.030 0.000 2.491 26 D HA 0.028 4.668 4.640 0.000 0.000 0.228 26 D C -0.132 176.195 176.300 0.046 0.000 1.183 26 D CA -0.040 53.981 54.000 0.034 0.000 0.827 26 D CB -0.377 40.441 40.800 0.029 0.000 0.989 26 D HN 0.174 nan 8.370 nan 0.000 0.494 27 E N 0.529 120.758 120.200 0.048 0.000 2.171 27 E HA 0.392 4.742 4.350 0.000 0.000 0.271 27 E C -0.160 176.486 176.600 0.078 0.000 0.916 27 E CA -0.830 55.607 56.400 0.062 0.000 0.774 27 E CB 2.457 32.185 29.700 0.045 0.000 1.128 27 E HN 0.152 nan 8.360 nan 0.000 0.403 28 L N 2.812 124.104 121.223 0.116 0.000 2.436 28 L HA 0.302 4.642 4.340 0.000 0.000 0.265 28 L C 1.006 177.956 176.870 0.133 0.000 1.168 28 L CA -0.297 54.626 54.840 0.138 0.000 0.815 28 L CB 0.377 42.556 42.059 0.200 0.000 1.109 28 L HN 0.371 nan 8.230 nan 0.000 0.462 29 R N 0.554 121.126 120.500 0.121 0.000 2.801 29 R HA 0.122 4.462 4.340 0.000 0.000 0.273 29 R C 0.284 176.670 176.300 0.144 0.000 1.080 29 R CA -0.332 55.832 56.100 0.106 0.000 1.197 29 R CB 0.472 30.830 30.300 0.096 0.000 1.109 29 R HN 0.784 nan 8.270 nan 0.000 0.535 30 S N 0.613 116.370 115.700 0.095 0.000 2.568 30 S HA 0.191 4.661 4.470 0.000 0.000 0.282 30 S C 0.220 174.909 174.600 0.148 0.000 1.338 30 S CA -0.360 57.900 58.200 0.100 0.000 1.045 30 S CB 0.340 63.555 63.200 0.024 0.000 0.873 30 S HN 0.379 nan 8.310 nan 0.000 0.516 31 I N 1.506 122.189 120.570 0.188 0.000 2.509 31 I HA 0.535 4.705 4.170 0.000 0.000 0.293 31 I C -0.125 175.942 176.117 -0.084 0.000 1.020 31 I CA -0.552 60.785 61.300 0.061 0.000 1.088 31 I CB 2.141 40.176 38.000 0.058 0.000 1.267 31 I HN 0.709 nan 8.210 nan 0.000 0.430 32 K N 6.864 127.118 120.400 -0.243 0.000 2.482 32 K HA 0.724 5.044 4.320 0.000 0.000 0.251 32 K C -1.810 174.492 176.600 -0.497 0.000 0.936 32 K CA -0.455 55.639 56.287 -0.322 0.000 0.791 32 K CB 1.821 34.210 32.500 -0.185 0.000 1.213 32 K HN 0.542 nan 8.250 nan 0.000 0.428 33 I N 3.631 123.886 120.570 -0.526 0.000 2.533 33 I HA 0.318 4.488 4.170 0.000 0.000 0.290 33 I C -0.902 175.039 176.117 -0.293 0.000 1.056 33 I CA -0.640 60.384 61.300 -0.460 0.000 1.057 33 I CB 2.186 39.899 38.000 -0.478 0.000 1.240 33 I HN 0.685 nan 8.210 nan 0.000 0.423 34 E N 6.223 126.361 120.200 -0.104 0.000 2.356 34 E HA 0.741 5.091 4.350 0.000 0.000 0.275 34 E C -1.993 174.636 176.600 0.048 0.000 0.904 34 E CA -0.896 55.525 56.400 0.034 0.000 0.757 34 E CB 2.604 32.446 29.700 0.237 0.000 1.232 34 E HN 0.279 nan 8.360 nan 0.000 0.442 35 L N 1.101 122.357 121.223 0.055 0.000 2.319 35 L HA 0.634 4.974 4.340 0.000 0.000 0.267 35 L C 0.898 177.790 176.870 0.036 0.000 1.011 35 L CA 0.512 55.376 54.840 0.040 0.000 0.818 35 L CB 1.767 43.843 42.059 0.028 0.000 1.316 35 L HN 0.954 nan 8.230 nan 0.000 0.432 36 G N 1.118 109.930 108.800 0.020 0.000 2.295 36 G HA2 -0.212 3.748 3.960 0.000 0.000 0.287 36 G HA3 -0.212 3.748 3.960 0.000 0.000 0.287 36 G C 0.569 175.477 174.900 0.013 0.000 1.055 36 G CA 0.480 45.585 45.100 0.009 0.000 0.922 36 G HN 0.536 nan 8.290 nan 0.000 0.503 37 V N -0.673 119.254 119.914 0.021 0.000 3.235 37 V HA 0.372 4.492 4.120 0.000 0.000 0.259 37 V C 1.263 177.368 176.094 0.019 0.000 1.133 37 V CA 1.141 63.458 62.300 0.027 0.000 1.128 37 V CB 0.012 31.861 31.823 0.045 0.000 0.757 37 V HN 0.421 nan 8.190 nan 0.000 0.469 38 L N 0.230 121.458 121.223 0.008 0.000 2.313 38 L HA 0.438 4.778 4.340 0.000 0.000 0.283 38 L C 0.882 177.750 176.870 -0.004 0.000 1.013 38 L CA -0.585 54.259 54.840 0.006 0.000 0.816 38 L CB 1.635 43.694 42.059 0.001 0.000 1.236 38 L HN -0.094 nan 8.230 nan 0.000 0.419 39 K N 1.018 121.422 120.400 0.007 0.000 2.062 39 K HA 0.023 4.343 4.320 0.000 0.000 0.205 39 K C 1.210 177.816 176.600 0.011 0.000 1.051 39 K CA 1.178 57.469 56.287 0.006 0.000 0.941 39 K CB 0.080 32.585 32.500 0.010 0.000 0.719 39 K HN 0.433 nan 8.250 nan 0.000 0.440 40 N N 0.283 119.002 118.700 0.031 0.000 2.314 40 N HA 0.109 4.849 4.740 0.000 0.000 0.200 40 N C -0.491 175.083 175.510 0.106 0.000 1.135 40 N CA 0.136 53.226 53.050 0.066 0.000 0.835 40 N CB 0.696 39.230 38.487 0.079 0.000 0.989 40 N HN 0.058 nan 8.380 nan 0.000 0.478 41 A N -0.029 122.776 122.820 -0.025 0.000 2.322 41 A HA 0.395 4.715 4.320 0.000 0.000 0.327 41 A C 0.509 177.962 177.584 -0.218 0.000 1.134 41 A CA -0.591 51.274 52.037 -0.286 0.000 0.831 41 A CB 1.374 20.076 19.000 -0.497 0.000 1.288 41 A HN -0.070 nan 8.150 nan 0.000 0.472 42 D N 0.149 120.374 120.400 -0.291 0.000 2.234 42 D HA 0.182 4.822 4.640 0.000 0.000 0.205 42 D C 0.774 176.995 176.300 -0.131 0.000 0.962 42 D CA 1.776 55.686 54.000 -0.149 0.000 0.855 42 D CB 0.395 41.128 40.800 -0.111 0.000 0.951 42 D HN 0.716 nan 8.370 nan 0.000 0.500 43 G N -0.552 108.142 108.800 -0.176 0.000 2.742 43 G HA2 0.494 4.454 3.960 0.000 0.000 0.296 43 G HA3 0.494 4.454 3.960 0.000 0.000 0.296 43 G C -1.313 173.520 174.900 -0.111 0.000 1.436 43 G CA -0.441 44.595 45.100 -0.106 0.000 0.928 43 G HN 0.042 nan 8.290 nan 0.000 0.520 44 S N -1.049 114.620 115.700 -0.051 0.000 2.537 44 S HA 0.932 5.402 4.470 0.000 0.000 0.271 44 S C -0.632 173.980 174.600 0.020 0.000 1.148 44 S CA -0.297 57.890 58.200 -0.021 0.000 0.868 44 S CB 1.774 64.958 63.200 -0.026 0.000 1.115 44 S HN 2.355 nan 8.310 nan 0.000 0.461 45 A N 1.458 124.308 122.820 0.050 0.000 2.574 45 A HA 0.812 5.133 4.320 0.000 0.000 0.297 45 A C -1.361 176.283 177.584 0.100 0.000 1.062 45 A CA -0.791 51.291 52.037 0.075 0.000 0.686 45 A CB 1.042 20.101 19.000 0.098 0.000 1.285 45 A HN 0.866 nan 8.150 nan 0.000 0.403 46 I N 1.310 121.937 120.570 0.095 0.000 2.404 46 I HA 0.459 4.629 4.170 0.000 0.000 0.293 46 I C -1.041 175.149 176.117 0.122 0.000 0.992 46 I CA -0.313 61.054 61.300 0.112 0.000 1.149 46 I CB 1.549 39.601 38.000 0.087 0.000 1.315 46 I HN 0.660 nan 8.210 nan 0.000 0.446 47 F N 5.326 125.296 119.950 0.035 0.000 2.507 47 F HA 0.459 4.986 4.527 0.000 0.000 0.325 47 F C -0.401 175.417 175.800 0.031 0.000 1.116 47 F CA -0.354 57.660 58.000 0.024 0.000 0.930 47 F CB 1.458 40.474 39.000 0.027 0.000 1.146 47 F HN 0.407 nan 8.300 nan 0.000 0.447 48 E N 6.839 127.126 120.200 0.144 0.000 2.218 48 E HA 0.356 4.706 4.350 0.000 0.000 0.263 48 E C -0.980 175.764 176.600 0.239 0.000 0.879 48 E CA -0.737 55.776 56.400 0.187 0.000 0.762 48 E CB 2.269 32.003 29.700 0.057 0.000 1.166 48 E HN 0.517 nan 8.360 nan 0.000 0.415 49 M N 2.687 122.464 119.600 0.295 0.000 2.072 49 M HA 0.280 4.760 4.480 0.000 0.000 0.331 49 M C 0.766 177.151 176.300 0.142 0.000 1.004 49 M CA -0.074 55.366 55.300 0.233 0.000 0.952 49 M CB 1.227 33.970 32.600 0.239 0.000 1.511 49 M HN 0.894 nan 8.290 nan 0.000 0.422 50 G N 4.013 112.881 108.800 0.113 0.000 2.660 50 G HA2 -0.354 3.607 3.960 0.000 0.000 0.321 50 G HA3 -0.354 3.607 3.960 0.000 0.000 0.321 50 G C 0.574 175.520 174.900 0.077 0.000 1.246 50 G CA 0.623 45.772 45.100 0.081 0.000 1.000 50 G HN 0.715 nan 8.290 nan 0.000 0.550 51 N N 1.331 120.074 118.700 0.071 0.000 2.336 51 N HA 0.143 4.884 4.740 0.000 0.000 0.189 51 N C 0.471 176.027 175.510 0.077 0.000 1.113 51 N CA 0.916 54.007 53.050 0.068 0.000 0.858 51 N CB 0.287 38.809 38.487 0.058 0.000 0.970 51 N HN 0.481 nan 8.380 nan 0.000 0.471 52 T N 1.839 116.446 114.554 0.089 0.000 2.749 52 T HA 0.289 4.639 4.350 0.000 0.000 0.295 52 T C 0.155 174.928 174.700 0.121 0.000 0.936 52 T CA -0.081 62.075 62.100 0.093 0.000 1.060 52 T CB 0.760 69.680 68.868 0.087 0.000 0.904 52 T HN -0.006 nan 8.240 nan 0.000 0.500 53 K N 1.964 122.430 120.400 0.111 0.000 2.471 53 K HA 0.737 5.057 4.320 0.000 0.000 0.252 53 K C -0.972 175.699 176.600 0.118 0.000 0.938 53 K CA -0.853 55.511 56.287 0.128 0.000 0.796 53 K CB 2.414 34.980 32.500 0.110 0.000 1.161 53 K HN 0.588 nan 8.250 nan 0.000 0.425 54 A N 3.319 126.225 122.820 0.144 0.000 2.401 54 A HA 0.727 5.047 4.320 0.000 0.000 0.310 54 A C -1.291 176.373 177.584 0.133 0.000 1.075 54 A CA -0.817 51.292 52.037 0.120 0.000 0.746 54 A CB 1.048 20.116 19.000 0.114 0.000 1.277 54 A HN 0.832 nan 8.150 nan 0.000 0.425 55 I N 1.110 121.748 120.570 0.113 0.000 2.474 55 I HA 0.743 4.913 4.170 0.000 0.000 0.294 55 I C -0.077 176.110 176.117 0.117 0.000 1.005 55 I CA -0.569 60.799 61.300 0.113 0.000 1.113 55 I CB 1.723 39.784 38.000 0.102 0.000 1.289 55 I HN 0.814 nan 8.210 nan 0.000 0.436 56 A N 5.910 128.797 122.820 0.112 0.000 2.386 56 A HA 0.928 5.248 4.320 0.000 0.000 0.311 56 A C -1.261 176.376 177.584 0.088 0.000 1.068 56 A CA -0.475 51.632 52.037 0.116 0.000 0.743 56 A CB 1.618 20.680 19.000 0.103 0.000 1.258 56 A HN 0.877 nan 8.150 nan 0.000 0.429 57 A N 1.227 124.118 122.820 0.118 0.000 2.386 57 A HA 0.734 5.055 4.320 0.000 0.000 0.311 57 A C -1.064 176.511 177.584 -0.015 0.000 1.068 57 A CA -0.486 51.548 52.037 -0.004 0.000 0.743 57 A CB 1.460 20.474 19.000 0.023 0.000 1.258 57 A HN 1.219 nan 8.150 nan 0.000 0.429 58 V N 2.209 121.983 119.914 -0.232 0.000 2.495 58 V HA 0.393 4.514 4.120 0.000 0.000 0.298 58 V C -1.443 174.402 176.094 -0.414 0.000 1.031 58 V CA -0.320 61.890 62.300 -0.150 0.000 0.871 58 V CB 1.245 33.016 31.823 -0.087 0.000 0.988 58 V HN 0.755 nan 8.190 nan 0.000 0.432 59 Y N 2.983 123.342 120.300 0.098 0.000 2.402 59 Y HA 0.605 5.155 4.550 0.000 0.000 0.332 59 Y C 1.081 176.987 175.900 0.010 0.000 0.960 59 Y CA -0.435 57.699 58.100 0.058 0.000 1.228 59 Y CB 1.284 39.796 38.460 0.087 0.000 1.120 59 Y HN 0.770 nan 8.280 nan 0.000 0.491 60 G N 3.596 112.415 108.800 0.032 0.000 2.744 60 G HA2 0.151 4.111 3.960 0.000 0.000 0.257 60 G HA3 0.151 4.111 3.960 0.000 0.000 0.257 60 G C -2.609 172.232 174.900 -0.097 0.000 1.244 60 G CA -1.169 43.891 45.100 -0.068 0.000 0.916 60 G HN 0.331 nan 8.290 nan 0.000 0.564 61 P HA 0.181 nan 4.420 nan 0.000 0.263 61 P C -0.526 176.710 177.300 -0.108 0.000 1.195 61 P CA 0.580 63.518 63.100 -0.270 0.000 0.762 61 P CB 0.357 31.659 31.700 -0.663 0.000 0.799 62 K N 1.133 121.510 120.400 -0.039 0.000 2.546 62 K HA 0.403 4.723 4.320 0.000 0.000 0.264 62 K C -0.786 175.823 176.600 0.015 0.000 0.937 62 K CA -1.008 55.280 56.287 0.001 0.000 0.833 62 K CB 1.732 34.243 32.500 0.019 0.000 1.378 62 K HN 0.184 nan 8.250 nan 0.000 0.432 63 E N 1.965 122.178 120.200 0.021 0.000 2.568 63 E HA -0.101 4.249 4.350 0.000 0.000 0.262 63 E C -0.671 175.938 176.600 0.015 0.000 0.961 63 E CA 0.560 56.973 56.400 0.022 0.000 0.945 63 E CB 0.557 30.270 29.700 0.021 0.000 0.924 63 E HN 0.379 nan 8.360 nan 0.000 0.467 64 M N 2.883 122.489 119.600 0.010 0.000 2.157 64 M HA 0.117 4.597 4.480 0.000 0.000 0.354 64 M C 1.553 177.847 176.300 -0.010 0.000 1.170 64 M CA -0.008 55.291 55.300 -0.003 0.000 1.060 64 M CB 0.848 33.440 32.600 -0.013 0.000 1.615 64 M HN 0.914 nan 8.290 nan 0.000 0.460 65 H N 3.658 122.721 119.070 -0.012 0.000 2.385 65 H HA -0.086 4.470 4.556 0.000 0.000 0.291 65 H C -1.556 173.766 175.328 -0.010 0.000 1.073 65 H CA 1.938 57.981 56.048 -0.009 0.000 1.142 65 H CB -2.924 26.832 29.762 -0.009 0.000 1.377 65 H HN 0.614 nan 8.280 nan 0.000 0.567 66 P HA 0.371 nan 4.420 nan 0.000 0.295 66 P C 0.366 177.614 177.300 -0.087 0.000 1.354 66 P CA -0.350 62.732 63.100 -0.029 0.000 0.814 66 P CB 1.347 33.019 31.700 -0.047 0.000 0.935 67 R N 2.550 123.055 120.500 0.007 0.000 2.127 67 R HA -0.193 4.147 4.340 0.000 0.000 0.238 67 R C 2.115 178.414 176.300 -0.002 0.000 1.134 67 R CA 1.457 57.561 56.100 0.007 0.000 0.975 67 R CB -0.342 29.983 30.300 0.041 0.000 0.865 67 R HN 0.642 nan 8.270 nan 0.000 0.447 68 H N -0.399 118.677 119.070 0.010 0.000 2.489 68 H HA -0.107 4.449 4.556 0.000 0.000 0.293 68 H C 1.509 176.843 175.328 0.009 0.000 1.066 68 H CA 1.027 57.080 56.048 0.009 0.000 1.305 68 H CB -0.219 29.547 29.762 0.007 0.000 1.386 68 H HN 0.307 nan 8.280 nan 0.000 0.551 69 L N 1.942 122.874 121.223 -0.484 0.000 2.591 69 L HA 0.047 4.387 4.340 0.000 0.000 0.228 69 L C 1.128 177.923 176.870 -0.126 0.000 1.133 69 L CA 0.061 54.715 54.840 -0.311 0.000 0.880 69 L CB 0.056 41.897 42.059 -0.365 0.000 1.033 69 L HN 0.247 nan 8.230 nan 0.000 0.450 70 S N -0.159 115.491 115.700 -0.083 0.000 2.681 70 S HA 0.584 5.054 4.470 0.000 0.000 0.270 70 S C -0.379 174.217 174.600 -0.006 0.000 1.209 70 S CA -0.647 57.535 58.200 -0.030 0.000 0.988 70 S CB 1.365 64.557 63.200 -0.013 0.000 1.006 70 S HN 0.077 nan 8.310 nan 0.000 0.558 71 L N 0.953 122.181 121.223 0.008 0.000 2.362 71 L HA 0.461 4.802 4.340 0.000 0.000 0.271 71 L C -1.652 175.231 176.870 0.021 0.000 1.002 71 L CA -2.334 52.515 54.840 0.015 0.000 0.818 71 L CB 2.567 44.636 42.059 0.016 0.000 1.298 71 L HN 0.522 nan 8.230 nan 0.000 0.420 72 P HA -0.084 nan 4.420 nan 0.000 0.227 72 P C 0.198 177.508 177.300 0.016 0.000 1.161 72 P CA 0.985 64.096 63.100 0.018 0.000 0.788 72 P CB 0.314 32.023 31.700 0.016 0.000 0.822 73 D N -1.740 118.669 120.400 0.014 0.000 2.449 73 D HA 0.086 4.726 4.640 0.000 0.000 0.210 73 D C 0.719 177.025 176.300 0.010 0.000 1.094 73 D CA 0.061 54.065 54.000 0.007 0.000 0.846 73 D CB 0.531 41.333 40.800 0.003 0.000 1.003 73 D HN 0.117 nan 8.370 nan 0.000 0.504 74 R N -0.160 120.355 120.500 0.025 0.000 2.799 74 R HA 0.692 5.032 4.340 0.000 0.000 0.270 74 R C -1.006 175.337 176.300 0.071 0.000 1.010 74 R CA -0.863 55.262 56.100 0.041 0.000 0.916 74 R CB 2.112 32.431 30.300 0.032 0.000 1.228 74 R HN 0.025 nan 8.270 nan 0.000 0.469 75 A N 1.140 124.027 122.820 0.112 0.000 2.322 75 A HA 0.462 4.782 4.320 0.000 0.000 0.269 75 A C -0.254 177.368 177.584 0.063 0.000 1.094 75 A CA -0.408 51.698 52.037 0.115 0.000 0.807 75 A CB 0.769 19.877 19.000 0.180 0.000 1.047 75 A HN 0.331 nan 8.150 nan 0.000 0.487 76 V N 3.236 123.173 119.914 0.038 0.000 2.407 76 V HA 0.219 4.340 4.120 0.000 0.000 0.278 76 V C 0.101 176.199 176.094 0.006 0.000 1.037 76 V CA -0.207 62.102 62.300 0.014 0.000 0.900 76 V CB 0.996 32.817 31.823 -0.003 0.000 0.983 76 V HN 0.691 nan 8.190 nan 0.000 0.459 77 L N 6.192 127.415 121.223 -0.000 0.000 2.305 77 L HA 0.529 4.869 4.340 0.000 0.000 0.281 77 L C 0.186 177.031 176.870 -0.042 0.000 1.085 77 L CA -0.351 54.480 54.840 -0.016 0.000 0.813 77 L CB 0.995 43.047 42.059 -0.011 0.000 1.157 77 L HN 0.577 nan 8.230 nan 0.000 0.436 78 R N 2.579 123.035 120.500 -0.073 0.000 2.360 78 R HA 0.585 4.925 4.340 0.000 0.000 0.318 78 R C -1.234 174.939 176.300 -0.212 0.000 0.950 78 R CA -0.425 55.599 56.100 -0.125 0.000 0.837 78 R CB 2.094 32.316 30.300 -0.130 0.000 1.165 78 R HN 0.304 nan 8.270 nan 0.000 0.458 79 V N 3.235 123.040 119.914 -0.182 0.000 2.604 79 V HA 0.512 4.632 4.120 0.000 0.000 0.305 79 V C -0.248 175.743 176.094 -0.172 0.000 1.043 79 V CA -0.865 61.326 62.300 -0.183 0.000 0.888 79 V CB 1.985 33.761 31.823 -0.078 0.000 0.995 79 V HN 0.617 nan 8.190 nan 0.000 0.429 80 R N 2.986 123.369 120.500 -0.195 0.000 2.409 80 R HA 0.414 4.754 4.340 0.000 0.000 0.313 80 R C -1.880 174.477 176.300 0.095 0.000 0.953 80 R CA -0.618 55.448 56.100 -0.057 0.000 0.849 80 R CB 1.379 31.626 30.300 -0.087 0.000 1.171 80 R HN 0.769 nan 8.270 nan 0.000 0.458 81 Y N 4.960 125.272 120.300 0.019 0.000 2.335 81 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 81 Y C -1.197 174.771 175.900 0.114 0.000 0.987 81 Y CA -0.290 57.839 58.100 0.048 0.000 1.140 81 Y CB 0.555 39.020 38.460 0.009 0.000 1.173 81 Y HN 0.543 nan 8.280 nan 0.000 0.486 82 H N 7.664 126.429 119.070 -0.509 0.000 2.894 82 H HA 0.430 4.986 4.556 0.000 0.000 0.367 82 H C -1.498 173.551 175.328 -0.465 0.000 1.144 82 H CA -0.940 54.874 56.048 -0.391 0.000 1.180 82 H CB 1.583 31.256 29.762 -0.149 0.000 1.758 82 H HN 0.765 nan 8.280 nan 0.000 0.541 83 M N 3.870 122.871 119.600 -0.998 0.000 2.205 83 M HA 0.160 4.641 4.480 0.000 0.000 0.344 83 M C 0.486 176.318 176.300 -0.778 0.000 1.085 83 M CA -0.955 53.925 55.300 -0.698 0.000 1.001 83 M CB 1.548 33.868 32.600 -0.466 0.000 1.626 83 M HN 0.640 nan 8.290 nan 0.000 0.442 84 T N -0.055 114.194 114.554 -0.508 0.000 2.926 84 T HA 0.175 4.525 4.350 0.000 0.000 0.307 84 T C -2.055 172.286 174.700 -0.598 0.000 1.059 84 T CA -1.193 60.553 62.100 -0.590 0.000 1.122 84 T CB 0.356 68.688 68.868 -0.893 0.000 0.972 84 T HN 0.397 nan 8.240 nan 0.000 0.545 85 P HA -0.026 nan 4.420 nan 0.000 0.219 85 P C 0.680 177.871 177.300 -0.182 0.000 1.146 85 P CA 0.816 63.749 63.100 -0.278 0.000 0.808 85 P CB -0.205 31.410 31.700 -0.143 0.000 0.779 86 F N -2.211 117.731 119.950 -0.014 0.000 2.668 86 F HA 0.377 4.904 4.527 0.000 0.000 0.297 86 F C 1.340 177.134 175.800 -0.010 0.000 1.124 86 F CA -0.471 57.525 58.000 -0.007 0.000 1.353 86 F CB -1.513 37.488 39.000 0.003 0.000 0.992 86 F HN -0.163 nan 8.300 nan 0.000 0.524 87 S N -1.142 114.566 115.700 0.014 0.000 2.528 87 S HA 0.119 4.589 4.470 0.000 0.000 0.219 87 S C 0.825 175.450 174.600 0.042 0.000 0.985 87 S CA 0.520 58.745 58.200 0.042 0.000 0.914 87 S CB -0.887 62.267 63.200 -0.076 0.000 0.776 87 S HN 0.459 nan 8.310 nan 0.000 0.526 88 T N -1.676 112.896 114.554 0.029 0.000 2.888 88 T HA 0.458 4.809 4.350 0.000 0.000 0.288 88 T C -0.019 174.706 174.700 0.042 0.000 1.063 88 T CA -0.715 61.400 62.100 0.026 0.000 1.010 88 T CB 1.196 70.062 68.868 -0.002 0.000 1.214 88 T HN -0.143 nan 8.240 nan 0.000 0.533 89 D N 0.362 120.783 120.400 0.036 0.000 2.117 89 D HA -0.015 4.625 4.640 0.000 0.000 0.198 89 D C 0.359 176.680 176.300 0.035 0.000 0.982 89 D CA 1.203 55.227 54.000 0.039 0.000 0.828 89 D CB 0.363 41.185 40.800 0.037 0.000 0.967 89 D HN 0.586 nan 8.370 nan 0.000 0.464 90 E N 1.084 121.298 120.200 0.024 0.000 2.216 90 E HA 0.208 4.558 4.350 0.000 0.000 0.279 90 E C -0.031 176.577 176.600 0.013 0.000 0.997 90 E CA -0.570 55.841 56.400 0.019 0.000 0.817 90 E CB 2.005 31.711 29.700 0.011 0.000 1.096 90 E HN -0.045 nan 8.360 nan 0.000 0.393 91 R N 3.304 123.815 120.500 0.019 0.000 2.480 91 R HA -0.017 4.323 4.340 0.000 0.000 0.303 91 R C -0.260 176.032 176.300 -0.014 0.000 0.985 91 R CA 0.280 56.388 56.100 0.012 0.000 1.051 91 R CB 0.334 30.650 30.300 0.026 0.000 0.935 91 R HN 0.319 nan 8.270 nan 0.000 0.410 92 K N 3.414 123.788 120.400 -0.045 0.000 2.298 92 K HA 0.018 4.339 4.320 0.000 0.000 0.280 92 K C 0.131 176.698 176.600 -0.054 0.000 1.032 92 K CA -0.556 55.692 56.287 -0.064 0.000 0.958 92 K CB 0.580 33.009 32.500 -0.119 0.000 0.978 92 K HN 0.520 nan 8.250 nan 0.000 0.472 93 N N 4.299 122.980 118.700 -0.033 0.000 2.468 93 N HA -0.012 4.728 4.740 0.000 0.000 0.265 93 N C -1.486 174.021 175.510 -0.005 0.000 1.199 93 N CA -1.217 51.826 53.050 -0.012 0.000 0.928 93 N CB 0.874 39.360 38.487 -0.001 0.000 1.059 93 N HN 0.339 nan 8.380 nan 0.000 0.467 94 P HA -0.053 nan 4.420 nan 0.000 0.222 94 P C -0.022 177.386 177.300 0.180 0.000 1.147 94 P CA 0.464 63.641 63.100 0.128 0.000 0.790 94 P CB 0.047 31.804 31.700 0.095 0.000 0.780 95 A N 1.816 124.683 122.820 0.078 0.000 2.540 95 A HA 0.273 4.593 4.320 0.000 0.000 0.239 95 A C -2.099 175.530 177.584 0.075 0.000 1.061 95 A CA -0.762 51.311 52.037 0.060 0.000 0.758 95 A CB -1.123 17.895 19.000 0.031 0.000 0.991 95 A HN 0.103 nan 8.150 nan 0.000 0.502 96 P HA 0.219 nan 4.420 nan 0.000 0.276 96 P C -0.093 177.239 177.300 0.054 0.000 1.235 96 P CA -0.102 63.052 63.100 0.090 0.000 0.772 96 P CB 0.984 32.734 31.700 0.084 0.000 0.871 97 S N 2.844 118.573 115.700 0.048 0.000 2.652 97 S HA 0.321 4.791 4.470 0.000 0.000 0.270 97 S C 1.259 175.879 174.600 0.035 0.000 1.243 97 S CA -0.750 57.468 58.200 0.031 0.000 0.999 97 S CB 1.174 64.385 63.200 0.019 0.000 0.973 97 S HN 0.301 nan 8.310 nan 0.000 0.544 98 R N 0.470 120.982 120.500 0.020 0.000 2.117 98 R HA -0.122 4.218 4.340 0.000 0.000 0.243 98 R C 2.500 178.810 176.300 0.018 0.000 1.143 98 R CA 1.571 57.680 56.100 0.015 0.000 0.968 98 R CB -0.438 29.864 30.300 0.004 0.000 0.863 98 R HN 0.693 nan 8.270 nan 0.000 0.444 99 R N 1.509 122.021 120.500 0.021 0.000 2.083 99 R HA -0.175 4.165 4.340 0.000 0.000 0.237 99 R C 1.774 178.111 176.300 0.062 0.000 1.137 99 R CA 1.778 57.893 56.100 0.024 0.000 0.951 99 R CB -0.022 30.294 30.300 0.026 0.000 0.851 99 R HN 0.328 nan 8.270 nan 0.000 0.434 100 E N 0.018 120.286 120.200 0.114 0.000 2.150 100 E HA -0.164 4.187 4.350 0.000 0.000 0.193 100 E C 2.028 178.719 176.600 0.152 0.000 0.985 100 E CA 1.255 57.788 56.400 0.221 0.000 0.814 100 E CB -0.038 29.771 29.700 0.181 0.000 0.752 100 E HN 0.408 nan 8.360 nan 0.000 0.466 101 I N 1.074 121.691 120.570 0.079 0.000 2.202 101 I HA -0.258 3.912 4.170 0.000 0.000 0.242 101 I C 2.667 178.795 176.117 0.018 0.000 1.091 101 I CA 1.145 62.473 61.300 0.046 0.000 1.368 101 I CB -0.184 37.834 38.000 0.030 0.000 1.058 101 I HN 0.129 nan 8.210 nan 0.000 0.410 102 E N 1.414 121.614 120.200 0.000 0.000 2.051 102 E HA -0.221 4.129 4.350 0.000 0.000 0.192 102 E C 2.369 178.930 176.600 -0.064 0.000 0.991 102 E CA 1.286 57.669 56.400 -0.029 0.000 0.799 102 E CB -0.044 29.635 29.700 -0.036 0.000 0.748 102 E HN 0.448 nan 8.360 nan 0.000 0.449 103 L N 0.611 121.772 121.223 -0.103 0.000 2.141 103 L HA -0.137 4.203 4.340 0.000 0.000 0.209 103 L C 2.692 179.446 176.870 -0.194 0.000 1.094 103 L CA 0.813 55.504 54.840 -0.250 0.000 0.763 103 L CB -0.309 41.419 42.059 -0.552 0.000 0.908 103 L HN 0.132 nan 8.230 nan 0.000 0.437 104 S N -0.253 115.421 115.700 -0.043 0.000 2.359 104 S HA -0.225 4.246 4.470 0.000 0.000 0.224 104 S C 2.009 176.594 174.600 -0.026 0.000 1.035 104 S CA 1.387 59.597 58.200 0.017 0.000 1.018 104 S CB -0.161 63.076 63.200 0.062 0.000 0.876 104 S HN 0.319 nan 8.310 nan 0.000 0.448 105 K N 1.063 121.445 120.400 -0.031 0.000 2.002 105 K HA -0.089 4.231 4.320 0.000 0.000 0.209 105 K C 2.055 178.629 176.600 -0.043 0.000 1.048 105 K CA 1.406 57.673 56.287 -0.032 0.000 0.930 105 K CB -0.443 32.041 32.500 -0.026 0.000 0.714 105 K HN 0.202 nan 8.250 nan 0.000 0.438 106 V N 1.838 121.714 119.914 -0.063 0.000 2.287 106 V HA -0.278 3.842 4.120 0.000 0.000 0.248 106 V C 2.379 178.431 176.094 -0.069 0.000 1.053 106 V CA 1.831 64.090 62.300 -0.068 0.000 1.027 106 V CB -0.311 31.457 31.823 -0.092 0.000 0.646 106 V HN 0.314 nan 8.190 nan 0.000 0.447 107 I N -0.620 119.895 120.570 -0.092 0.000 2.179 107 I HA -0.244 3.927 4.170 0.000 0.000 0.242 107 I C 2.737 178.831 176.117 -0.039 0.000 1.088 107 I CA 1.682 62.938 61.300 -0.073 0.000 1.357 107 I CB -0.462 37.489 38.000 -0.081 0.000 1.051 107 I HN 0.210 nan 8.210 nan 0.000 0.409 108 R N 1.186 121.666 120.500 -0.034 0.000 2.096 108 R HA -0.225 4.115 4.340 0.000 0.000 0.240 108 R C 2.118 178.408 176.300 -0.018 0.000 1.139 108 R CA 1.923 58.008 56.100 -0.025 0.000 0.952 108 R CB -0.174 30.109 30.300 -0.028 0.000 0.854 108 R HN 0.422 nan 8.270 nan 0.000 0.436 109 E N -0.322 119.867 120.200 -0.019 0.000 2.110 109 E HA -0.170 4.180 4.350 0.000 0.000 0.193 109 E C 1.948 178.545 176.600 -0.006 0.000 0.988 109 E CA 0.973 57.367 56.400 -0.011 0.000 0.804 109 E CB -0.084 29.609 29.700 -0.012 0.000 0.745 109 E HN 0.469 nan 8.360 nan 0.000 0.458 110 A N 1.370 124.183 122.820 -0.011 0.000 1.883 110 A HA -0.176 4.144 4.320 0.000 0.000 0.217 110 A C 2.200 179.785 177.584 0.001 0.000 1.186 110 A CA 1.135 53.169 52.037 -0.006 0.000 0.624 110 A CB -0.647 18.343 19.000 -0.017 0.000 0.822 110 A HN 0.134 nan 8.150 nan 0.000 0.444 111 L N -0.801 120.422 121.223 -0.001 0.000 2.093 111 L HA -0.170 4.170 4.340 0.000 0.000 0.208 111 L C 2.542 179.422 176.870 0.016 0.000 1.085 111 L CA 1.385 56.230 54.840 0.008 0.000 0.755 111 L CB -0.579 41.483 42.059 0.005 0.000 0.904 111 L HN 0.469 nan 8.230 nan 0.000 0.435 112 E N -0.050 120.157 120.200 0.011 0.000 2.204 112 E HA -0.189 4.161 4.350 0.000 0.000 0.195 112 E C 2.226 178.837 176.600 0.018 0.000 0.990 112 E CA 1.474 57.883 56.400 0.016 0.000 0.821 112 E CB -0.040 29.666 29.700 0.010 0.000 0.750 112 E HN 0.541 nan 8.360 nan 0.000 0.477 113 S N 0.003 115.712 115.700 0.015 0.000 2.481 113 S HA 0.064 4.534 4.470 0.000 0.000 0.231 113 S C 1.833 176.445 174.600 0.020 0.000 0.996 113 S CA 0.641 58.850 58.200 0.015 0.000 0.942 113 S CB 0.371 63.579 63.200 0.013 0.000 0.768 113 S HN 0.254 nan 8.310 nan 0.000 0.520 114 A N 1.029 123.864 122.820 0.025 0.000 1.984 114 A HA 0.543 4.863 4.320 0.000 0.000 0.203 114 A C 0.815 178.425 177.584 0.043 0.000 1.292 114 A CA 0.118 52.175 52.037 0.032 0.000 0.782 114 A CB -0.168 18.852 19.000 0.033 0.000 0.924 114 A HN 0.349 nan 8.150 nan 0.000 0.475 115 V N 2.069 122.012 119.914 0.049 0.000 2.555 115 V HA 0.113 4.233 4.120 0.000 0.000 0.286 115 V C 0.265 176.407 176.094 0.079 0.000 1.044 115 V CA -0.023 62.320 62.300 0.073 0.000 1.026 115 V CB 0.975 32.843 31.823 0.075 0.000 0.981 115 V HN 0.428 nan 8.190 nan 0.000 0.480 116 L N 6.275 127.555 121.223 0.095 0.000 2.376 116 L HA 0.048 4.388 4.340 0.000 0.000 0.250 116 L C 1.516 178.433 176.870 0.078 0.000 1.335 116 L CA -0.168 54.707 54.840 0.059 0.000 1.214 116 L CB -0.007 42.067 42.059 0.024 0.000 1.395 116 L HN 0.806 nan 8.230 nan 0.000 0.424 117 V N -1.785 118.186 119.914 0.095 0.000 2.720 117 V HA -0.216 3.904 4.120 0.000 0.000 0.256 117 V C 1.883 178.015 176.094 0.064 0.000 1.082 117 V CA 1.324 63.707 62.300 0.138 0.000 1.101 117 V CB -0.472 31.409 31.823 0.097 0.000 0.693 117 V HN 0.564 nan 8.190 nan 0.000 0.479 118 E N 0.831 121.022 120.200 -0.016 0.000 2.265 118 E HA -0.080 4.270 4.350 0.000 0.000 0.196 118 E C 1.813 178.319 176.600 -0.155 0.000 0.996 118 E CA 0.927 57.292 56.400 -0.057 0.000 0.832 118 E CB -0.449 29.220 29.700 -0.053 0.000 0.756 118 E HN 0.484 nan 8.360 nan 0.000 0.491 119 L N -0.742 120.282 121.223 -0.331 0.000 2.275 119 L HA -0.053 4.287 4.340 0.000 0.000 0.215 119 L C 0.215 176.578 176.870 -0.844 0.000 1.119 119 L CA 1.300 55.716 54.840 -0.706 0.000 0.790 119 L CB -0.164 41.215 42.059 -1.134 0.000 0.919 119 L HN 0.084 nan 8.230 nan 0.000 0.443 120 F N -0.795 119.161 119.950 0.010 0.000 2.523 120 F HA 0.374 4.901 4.527 0.000 0.000 0.322 120 F C -2.169 173.637 175.800 0.009 0.000 1.361 120 F CA -2.341 55.665 58.000 0.011 0.000 1.151 120 F CB 0.078 39.086 39.000 0.014 0.000 1.391 120 F HN -0.153 nan 8.300 nan 0.000 0.566 121 P HA 0.122 nan 4.420 nan 0.000 0.269 121 P C 0.330 177.679 177.300 0.082 0.000 1.215 121 P CA 0.031 63.174 63.100 0.071 0.000 0.780 121 P CB 0.580 32.300 31.700 0.033 0.000 0.898 122 R N -2.279 118.256 120.500 0.059 0.000 4.000 122 R HA -0.121 4.219 4.340 0.000 0.000 0.362 122 R C 0.372 176.702 176.300 0.049 0.000 1.183 122 R CA 1.489 57.616 56.100 0.046 0.000 1.011 122 R CB -3.183 27.142 30.300 0.040 0.000 1.501 122 R HN 0.754 nan 8.270 nan 0.000 0.553 123 T N -3.265 111.330 114.554 0.068 0.000 2.942 123 T HA 0.868 5.218 4.350 0.000 0.000 0.289 123 T C -0.086 174.636 174.700 0.037 0.000 1.044 123 T CA -0.221 61.912 62.100 0.054 0.000 1.023 123 T CB 2.889 71.799 68.868 0.070 0.000 1.123 123 T HN 0.330 nan 8.240 nan 0.000 0.512 124 A N 1.259 124.089 122.820 0.017 0.000 2.350 124 A HA 0.787 5.107 4.320 0.000 0.000 0.324 124 A C -0.579 177.006 177.584 0.001 0.000 1.118 124 A CA -1.057 50.986 52.037 0.011 0.000 0.783 124 A CB 0.665 19.671 19.000 0.009 0.000 1.236 124 A HN 0.884 nan 8.150 nan 0.000 0.457 125 I N 2.290 122.859 120.570 -0.003 0.000 2.355 125 I HA 0.254 4.424 4.170 0.000 0.000 0.288 125 I C -1.055 175.072 176.117 0.017 0.000 0.999 125 I CA -0.571 60.725 61.300 -0.006 0.000 1.163 125 I CB 1.708 39.687 38.000 -0.035 0.000 1.316 125 I HN 0.496 nan 8.210 nan 0.000 0.454 126 D N 6.529 126.982 120.400 0.089 0.000 2.232 126 D HA 0.350 4.990 4.640 0.000 0.000 0.242 126 D C -0.489 175.882 176.300 0.119 0.000 1.093 126 D CA -0.104 53.949 54.000 0.087 0.000 0.845 126 D CB 2.431 43.431 40.800 0.334 0.000 1.124 126 D HN 0.041 nan 8.370 nan 0.000 0.467 127 V N 3.729 123.583 119.914 -0.100 0.000 2.350 127 V HA 0.356 4.476 4.120 0.000 0.000 0.285 127 V C -0.589 175.416 176.094 -0.148 0.000 1.014 127 V CA -0.744 61.546 62.300 -0.017 0.000 0.831 127 V CB 0.411 32.219 31.823 -0.025 0.000 1.000 127 V HN 0.309 nan 8.190 nan 0.000 0.433 128 F N 2.192 122.219 119.950 0.127 0.000 2.427 128 F HA 0.641 5.168 4.527 0.000 0.000 0.346 128 F C 0.674 176.531 175.800 0.094 0.000 1.120 128 F CA -0.324 57.744 58.000 0.114 0.000 1.033 128 F CB 2.129 41.216 39.000 0.146 0.000 1.126 128 F HN 0.288 nan 8.300 nan 0.000 0.462 129 T N 3.415 118.104 114.554 0.225 0.000 2.848 129 T HA 0.420 4.770 4.350 0.000 0.000 0.285 129 T C -0.968 173.795 174.700 0.104 0.000 0.995 129 T CA -0.678 61.514 62.100 0.154 0.000 0.970 129 T CB 1.083 70.040 68.868 0.148 0.000 0.976 129 T HN 0.361 nan 8.240 nan 0.000 0.441 130 E N 2.848 123.095 120.200 0.078 0.000 2.246 130 E HA 0.369 4.719 4.350 0.000 0.000 0.266 130 E C -0.918 175.672 176.600 -0.017 0.000 0.880 130 E CA -0.738 55.681 56.400 0.031 0.000 0.762 130 E CB 2.253 32.003 29.700 0.083 0.000 1.180 130 E HN 0.421 nan 8.360 nan 0.000 0.416 131 I N 3.785 124.279 120.570 -0.126 0.000 2.337 131 I HA 0.042 4.212 4.170 0.000 0.000 0.291 131 I C 1.415 177.499 176.117 -0.055 0.000 1.046 131 I CA 0.312 61.558 61.300 -0.089 0.000 1.324 131 I CB 0.522 38.431 38.000 -0.151 0.000 1.409 131 I HN 0.509 nan 8.210 nan 0.000 0.494 132 L N 5.138 126.385 121.223 0.039 0.000 2.253 132 L HA 0.172 4.512 4.340 0.000 0.000 0.205 132 L C 0.329 177.284 176.870 0.143 0.000 1.078 132 L CA 0.505 55.419 54.840 0.123 0.000 0.805 132 L CB -0.229 41.925 42.059 0.158 0.000 0.963 132 L HN 0.560 nan 8.230 nan 0.000 0.459 133 Q N -0.464 119.392 119.800 0.094 0.000 2.315 133 Q HA 0.661 5.002 4.340 0.000 0.000 0.273 133 Q C -1.207 174.827 176.000 0.056 0.000 1.053 133 Q CA -0.449 55.404 55.803 0.084 0.000 0.817 133 Q CB 2.850 31.641 28.738 0.089 0.000 1.326 133 Q HN 0.125 nan 8.270 nan 0.000 0.423 134 A N 1.467 124.312 122.820 0.042 0.000 2.303 134 A HA 0.557 4.877 4.320 0.000 0.000 0.320 134 A C -0.822 176.787 177.584 0.042 0.000 1.192 134 A CA -0.324 51.734 52.037 0.036 0.000 0.821 134 A CB 0.736 19.744 19.000 0.014 0.000 1.188 134 A HN 0.676 nan 8.150 nan 0.000 0.492 135 D N 1.329 121.758 120.400 0.047 0.000 2.992 135 D HA 0.483 5.123 4.640 0.000 0.000 0.372 135 D C 0.026 176.352 176.300 0.042 0.000 1.374 135 D CA 0.954 54.982 54.000 0.046 0.000 0.769 135 D CB 0.231 41.063 40.800 0.053 0.000 1.215 135 D HN 1.495 nan 8.370 nan 0.000 0.473 136 A N -0.795 122.045 122.820 0.033 0.000 2.435 136 A HA 0.324 4.644 4.320 0.000 0.000 0.686 136 A C 1.306 178.905 177.584 0.025 0.000 0.138 136 A CA 0.748 52.800 52.037 0.023 0.000 0.024 136 A CB -1.291 17.720 19.000 0.019 0.000 3.974 136 A HN 1.421 nan 8.150 nan 0.000 0.548 137 G N 0.169 108.974 108.800 0.008 0.000 2.143 137 G HA2 -0.053 3.907 3.960 0.000 0.000 0.249 137 G HA3 -0.053 3.907 3.960 0.000 0.000 0.249 137 G C 1.289 176.191 174.900 0.005 0.000 0.981 137 G CA 1.343 46.439 45.100 -0.006 0.000 0.665 137 G HN 2.256 nan 8.290 nan 0.000 0.528 138 S N 0.540 116.268 115.700 0.047 0.000 2.370 138 S HA -0.201 4.269 4.470 0.000 0.000 0.226 138 S C 2.340 177.023 174.600 0.139 0.000 1.033 138 S CA 1.782 60.053 58.200 0.118 0.000 1.011 138 S CB -0.333 62.982 63.200 0.192 0.000 0.852 138 S HN 0.983 nan 8.310 nan 0.000 0.457 139 R N 1.618 122.124 120.500 0.009 0.000 2.096 139 R HA -0.027 4.313 4.340 0.000 0.000 0.235 139 R C 1.998 178.229 176.300 -0.115 0.000 1.127 139 R CA 1.409 57.400 56.100 -0.183 0.000 0.968 139 R CB -0.731 29.371 30.300 -0.331 0.000 0.861 139 R HN 0.365 nan 8.270 nan 0.000 0.440 140 L N 0.894 122.055 121.223 -0.103 0.000 2.095 140 L HA -0.039 4.301 4.340 0.000 0.000 0.204 140 L C 2.579 179.328 176.870 -0.201 0.000 1.080 140 L CA 0.464 55.221 54.840 -0.138 0.000 0.759 140 L CB -0.270 41.709 42.059 -0.133 0.000 0.914 140 L HN -0.023 nan 8.230 nan 0.000 0.439 141 V N -0.580 119.228 119.914 -0.175 0.000 2.287 141 V HA -0.318 3.802 4.120 0.000 0.000 0.248 141 V C 2.774 178.781 176.094 -0.146 0.000 1.053 141 V CA 2.095 64.240 62.300 -0.258 0.000 1.027 141 V CB -0.576 31.219 31.823 -0.046 0.000 0.646 141 V HN 0.551 nan 8.190 nan 0.000 0.447 142 S N 0.087 115.793 115.700 0.010 0.000 2.359 142 S HA -0.232 4.238 4.470 0.000 0.000 0.224 142 S C 2.010 176.624 174.600 0.024 0.000 1.035 142 S CA 2.142 60.397 58.200 0.091 0.000 1.018 142 S CB -0.427 62.949 63.200 0.293 0.000 0.876 142 S HN 0.421 nan 8.310 nan 0.000 0.448 143 L N 1.296 122.498 121.223 -0.036 0.000 2.046 143 L HA 0.071 4.411 4.340 0.000 0.000 0.208 143 L C 2.439 179.267 176.870 -0.070 0.000 1.077 143 L CA 2.072 56.881 54.840 -0.051 0.000 0.747 143 L CB -0.729 41.283 42.059 -0.078 0.000 0.896 143 L HN 0.417 nan 8.230 nan 0.000 0.432 144 M N -1.043 118.453 119.600 -0.173 0.000 2.132 144 M HA -0.147 4.333 4.480 0.000 0.000 0.263 144 M C 2.312 178.593 176.300 -0.032 0.000 1.065 144 M CA 1.637 56.821 55.300 -0.194 0.000 1.122 144 M CB -0.606 31.643 32.600 -0.584 0.000 1.365 144 M HN 0.445 nan 8.290 nan 0.000 0.411 145 A N 0.687 123.502 122.820 -0.009 0.000 1.908 145 A HA -0.131 4.189 4.320 0.000 0.000 0.218 145 A C 2.387 180.026 177.584 0.092 0.000 1.181 145 A CA 2.125 54.242 52.037 0.134 0.000 0.627 145 A CB -1.009 18.079 19.000 0.146 0.000 0.818 145 A HN 0.504 nan 8.150 nan 0.000 0.445 146 A N -0.829 122.026 122.820 0.058 0.000 1.865 146 A HA -0.164 4.156 4.320 0.000 0.000 0.217 146 A C 2.504 180.114 177.584 0.043 0.000 1.191 146 A CA 2.393 54.459 52.037 0.049 0.000 0.623 146 A CB -1.231 17.791 19.000 0.037 0.000 0.826 146 A HN 0.603 nan 8.150 nan 0.000 0.444 147 S N -0.576 115.147 115.700 0.038 0.000 2.365 147 S HA -0.162 4.308 4.470 0.000 0.000 0.225 147 S C 1.914 176.549 174.600 0.059 0.000 1.039 147 S CA 1.784 60.012 58.200 0.046 0.000 1.033 147 S CB -0.511 62.718 63.200 0.048 0.000 0.887 147 S HN 0.457 nan 8.310 nan 0.000 0.447 148 L N 0.782 122.052 121.223 0.078 0.000 2.109 148 L HA 0.033 4.373 4.340 0.000 0.000 0.207 148 L C 2.853 179.755 176.870 0.053 0.000 1.086 148 L CA 1.027 55.915 54.840 0.079 0.000 0.760 148 L CB -0.574 41.558 42.059 0.122 0.000 0.910 148 L HN 0.386 nan 8.230 nan 0.000 0.437 149 A N 0.149 122.999 122.820 0.050 0.000 1.930 149 A HA -0.138 4.182 4.320 0.000 0.000 0.217 149 A C 2.250 179.835 177.584 0.002 0.000 1.175 149 A CA 1.293 53.343 52.037 0.021 0.000 0.627 149 A CB -0.627 18.385 19.000 0.020 0.000 0.815 149 A HN 0.333 nan 8.150 nan 0.000 0.443 150 L N -0.691 120.540 121.223 0.013 0.000 2.046 150 L HA -0.211 4.129 4.340 0.000 0.000 0.208 150 L C 3.095 179.973 176.870 0.013 0.000 1.077 150 L CA 1.192 56.036 54.840 0.008 0.000 0.747 150 L CB -0.528 41.544 42.059 0.021 0.000 0.896 150 L HN 0.422 nan 8.230 nan 0.000 0.432 151 A N -0.221 122.615 122.820 0.026 0.000 1.902 151 A HA -0.295 4.025 4.320 0.000 0.000 0.217 151 A C 1.988 179.582 177.584 0.016 0.000 1.181 151 A CA 2.136 54.190 52.037 0.028 0.000 0.623 151 A CB -0.700 18.321 19.000 0.034 0.000 0.818 151 A HN 0.449 nan 8.150 nan 0.000 0.443 152 D N -0.296 120.110 120.400 0.010 0.000 2.178 152 D HA 0.001 4.641 4.640 0.000 0.000 0.201 152 D C 1.802 178.094 176.300 -0.013 0.000 0.980 152 D CA 1.317 55.317 54.000 0.000 0.000 0.842 152 D CB -0.141 40.659 40.800 -0.001 0.000 0.948 152 D HN 0.352 nan 8.370 nan 0.000 0.472 153 A N -0.767 122.039 122.820 -0.023 0.000 2.206 153 A HA 0.374 4.694 4.320 0.000 0.000 0.211 153 A C 1.870 179.441 177.584 -0.023 0.000 1.158 153 A CA 1.057 53.071 52.037 -0.039 0.000 0.761 153 A CB -0.569 18.392 19.000 -0.064 0.000 0.801 153 A HN 0.457 nan 8.150 nan 0.000 0.473 154 G N -0.924 107.875 108.800 -0.000 0.000 2.147 154 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 154 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 154 G C 0.048 174.972 174.900 0.041 0.000 1.005 154 G CA 0.262 45.374 45.100 0.021 0.000 0.713 154 G HN 0.470 nan 8.290 nan 0.000 0.515 155 I N 1.909 122.496 120.570 0.028 0.000 2.396 155 I HA 0.255 4.426 4.170 0.000 0.000 0.289 155 I C -1.684 174.504 176.117 0.118 0.000 1.056 155 I CA -2.132 59.205 61.300 0.062 0.000 1.365 155 I CB 1.088 39.084 38.000 -0.008 0.000 1.407 155 I HN -0.108 nan 8.210 nan 0.000 0.509 156 P HA 0.215 nan 4.420 nan 0.000 0.267 156 P C -0.809 176.560 177.300 0.115 0.000 1.205 156 P CA 0.171 63.352 63.100 0.134 0.000 0.765 156 P CB 0.551 32.330 31.700 0.133 0.000 0.828 157 M N 1.747 121.396 119.600 0.081 0.000 2.631 157 M HA 0.408 4.888 4.480 0.000 0.000 0.288 157 M C 1.351 177.684 176.300 0.056 0.000 1.260 157 M CA -0.820 54.522 55.300 0.069 0.000 0.842 157 M CB 2.482 35.123 32.600 0.068 0.000 1.743 157 M HN 0.146 nan 8.290 nan 0.000 0.461 158 R N 0.282 120.811 120.500 0.047 0.000 2.092 158 R HA -0.014 4.326 4.340 0.000 0.000 0.231 158 R C -0.100 176.230 176.300 0.050 0.000 1.119 158 R CA 1.247 57.370 56.100 0.039 0.000 0.970 158 R CB 0.039 30.355 30.300 0.028 0.000 0.864 158 R HN 0.614 nan 8.270 nan 0.000 0.440 159 D N -2.452 117.986 120.400 0.063 0.000 2.764 159 D HA 0.201 4.841 4.640 0.000 0.000 0.293 159 D C -1.187 175.183 176.300 0.117 0.000 1.287 159 D CA -0.581 53.478 54.000 0.098 0.000 0.768 159 D CB 0.638 41.478 40.800 0.068 0.000 1.288 159 D HN -0.186 nan 8.370 nan 0.000 0.426 160 L N 0.709 122.053 121.223 0.203 0.000 2.472 160 L HA 0.447 4.787 4.340 0.000 0.000 0.260 160 L C 0.282 177.245 176.870 0.155 0.000 1.209 160 L CA -0.511 54.447 54.840 0.197 0.000 0.817 160 L CB 0.382 42.594 42.059 0.255 0.000 1.106 160 L HN 0.336 nan 8.230 nan 0.000 0.479 161 I N 1.109 121.745 120.570 0.109 0.000 2.378 161 I HA 0.490 4.660 4.170 0.000 0.000 0.291 161 I C -0.132 176.020 176.117 0.060 0.000 0.992 161 I CA -0.229 61.102 61.300 0.053 0.000 1.154 161 I CB 1.756 39.766 38.000 0.017 0.000 1.315 161 I HN 0.592 nan 8.210 nan 0.000 0.448 162 A N 4.561 127.405 122.820 0.040 0.000 2.365 162 A HA 0.952 5.272 4.320 0.000 0.000 0.318 162 A C -0.300 177.271 177.584 -0.022 0.000 1.091 162 A CA -0.540 51.517 52.037 0.034 0.000 0.763 162 A CB 1.630 20.698 19.000 0.114 0.000 1.248 162 A HN 0.812 nan 8.150 nan 0.000 0.442 163 G N -0.328 108.439 108.800 -0.056 0.000 2.696 163 G HA2 0.731 4.691 3.960 0.000 0.000 0.295 163 G HA3 0.731 4.691 3.960 0.000 0.000 0.295 163 G C -1.149 173.715 174.900 -0.061 0.000 1.398 163 G CA -0.056 45.006 45.100 -0.064 0.000 0.920 163 G HN 1.774 nan 8.290 nan 0.000 0.492 164 V N -1.642 118.242 119.914 -0.049 0.000 3.087 164 V HA 0.900 5.020 4.120 0.000 0.000 0.306 164 V C 0.139 176.196 176.094 -0.062 0.000 1.187 164 V CA -1.142 61.135 62.300 -0.038 0.000 0.999 164 V CB 1.305 33.124 31.823 -0.006 0.000 1.049 164 V HN 1.639 nan 8.190 nan 0.000 0.431 165 A N 2.086 124.873 122.820 -0.054 0.000 2.289 165 A HA 0.795 5.116 4.320 0.000 0.000 0.298 165 A C -0.321 177.238 177.584 -0.042 0.000 1.208 165 A CA -0.474 51.521 52.037 -0.069 0.000 0.845 165 A CB 1.130 20.095 19.000 -0.058 0.000 1.125 165 A HN 1.373 nan 8.150 nan 0.000 0.517 166 V N 2.208 122.089 119.914 -0.054 0.000 2.850 166 V HA 0.930 5.050 4.120 0.000 0.000 0.315 166 V C 0.604 176.686 176.094 -0.020 0.000 1.064 166 V CA 0.751 63.038 62.300 -0.022 0.000 0.979 166 V CB 2.092 33.908 31.823 -0.012 0.000 1.039 166 V HN 1.483 nan 8.190 nan 0.000 0.452 167 G N 3.081 111.884 108.800 0.004 0.000 2.554 167 G HA2 0.478 4.438 3.960 0.000 0.000 0.306 167 G HA3 0.478 4.438 3.960 0.000 0.000 0.306 167 G C -1.803 173.114 174.900 0.029 0.000 1.320 167 G CA -0.675 44.433 45.100 0.013 0.000 0.800 167 G HN 0.682 nan 8.290 nan 0.000 0.481 168 K N -0.317 120.103 120.400 0.034 0.000 2.463 168 K HA 0.675 4.995 4.320 0.000 0.000 0.255 168 K C 0.481 177.109 176.600 0.047 0.000 0.942 168 K CA -0.195 56.117 56.287 0.041 0.000 0.814 168 K CB 1.806 34.333 32.500 0.045 0.000 1.122 168 K HN 0.609 nan 8.250 nan 0.000 0.425 169 A N 3.124 125.972 122.820 0.047 0.000 2.134 169 A HA 0.173 4.493 4.320 0.000 0.000 0.223 169 A C 0.004 177.620 177.584 0.052 0.000 1.738 169 A CA 0.523 52.593 52.037 0.055 0.000 0.722 169 A CB 0.061 19.091 19.000 0.050 0.000 1.346 169 A HN 0.692 nan 8.150 nan 0.000 0.557 170 D N -0.897 119.526 120.400 0.040 0.000 3.018 170 D HA 0.435 5.075 4.640 0.000 0.000 0.331 170 D C 0.684 177.001 176.300 0.029 0.000 1.334 170 D CA 0.768 54.788 54.000 0.033 0.000 0.900 170 D CB 0.242 41.056 40.800 0.022 0.000 1.059 170 D HN 0.700 nan 8.370 nan 0.000 0.498 171 G N -0.320 108.500 108.800 0.034 0.000 2.205 171 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 171 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 171 G C 0.416 175.335 174.900 0.032 0.000 0.980 171 G CA 0.215 45.334 45.100 0.032 0.000 0.632 171 G HN 0.382 nan 8.290 nan 0.000 0.533 172 V N 1.710 121.642 119.914 0.031 0.000 2.394 172 V HA 0.561 4.681 4.120 0.000 0.000 0.282 172 V C 0.857 176.971 176.094 0.033 0.000 1.031 172 V CA -0.749 61.569 62.300 0.029 0.000 0.881 172 V CB 1.659 33.498 31.823 0.026 0.000 0.982 172 V HN 0.305 nan 8.190 nan 0.000 0.451 173 I N 6.450 127.039 120.570 0.032 0.000 2.471 173 I HA 0.317 4.488 4.170 0.000 0.000 0.286 173 I C 0.107 176.242 176.117 0.030 0.000 1.079 173 I CA 0.501 61.821 61.300 0.033 0.000 1.398 173 I CB 0.436 38.457 38.000 0.034 0.000 1.403 173 I HN 0.591 nan 8.210 nan 0.000 0.530 174 I N 4.492 125.080 120.570 0.030 0.000 2.892 174 I HA 0.636 4.806 4.170 0.000 0.000 0.306 174 I C -1.330 174.803 176.117 0.027 0.000 1.078 174 I CA -1.207 60.111 61.300 0.029 0.000 1.032 174 I CB 2.082 40.102 38.000 0.032 0.000 1.229 174 I HN 0.306 nan 8.210 nan 0.000 0.435 175 L N 3.539 124.780 121.223 0.030 0.000 2.322 175 L HA 0.569 4.909 4.340 0.000 0.000 0.281 175 L C -0.796 176.095 176.870 0.034 0.000 1.014 175 L CA 0.356 55.214 54.840 0.030 0.000 0.815 175 L CB 1.112 43.192 42.059 0.035 0.000 1.247 175 L HN 0.834 nan 8.230 nan 0.000 0.421 176 D N 3.675 124.091 120.400 0.026 0.000 4.044 176 D HA -0.171 4.469 4.640 0.000 0.000 0.242 176 D C -1.309 175.012 176.300 0.035 0.000 1.076 176 D CA 0.702 54.721 54.000 0.032 0.000 1.171 176 D CB -0.331 40.501 40.800 0.053 0.000 0.866 176 D HN 0.528 nan 8.370 nan 0.000 0.413 177 L N 2.701 123.939 121.223 0.025 0.000 2.371 177 L HA 0.343 4.683 4.340 0.000 0.000 0.272 177 L C 1.586 178.479 176.870 0.038 0.000 1.124 177 L CA -0.660 54.199 54.840 0.030 0.000 0.816 177 L CB 0.542 42.614 42.059 0.022 0.000 1.129 177 L HN 0.354 nan 8.230 nan 0.000 0.448 178 N N 1.172 119.900 118.700 0.047 0.000 2.267 178 N HA -0.092 4.648 4.740 0.000 0.000 0.226 178 N C 1.018 176.558 175.510 0.050 0.000 1.314 178 N CA -0.214 52.868 53.050 0.054 0.000 0.887 178 N CB 0.890 39.417 38.487 0.066 0.000 1.120 178 N HN 0.642 nan 8.380 nan 0.000 0.440 179 E N 0.226 120.457 120.200 0.052 0.000 2.077 179 E HA -0.188 4.162 4.350 0.000 0.000 0.193 179 E C 1.235 177.877 176.600 0.069 0.000 0.989 179 E CA 1.342 57.768 56.400 0.044 0.000 0.800 179 E CB 0.005 29.731 29.700 0.043 0.000 0.746 179 E HN 0.598 nan 8.360 nan 0.000 0.452 180 T N 0.986 115.611 114.554 0.119 0.000 2.684 180 T HA -0.176 4.175 4.350 0.000 0.000 0.267 180 T C 1.652 176.497 174.700 0.242 0.000 1.036 180 T CA 1.653 63.888 62.100 0.226 0.000 1.148 180 T CB -0.229 68.752 68.868 0.188 0.000 0.863 180 T HN 0.280 nan 8.240 nan 0.000 0.436 181 E N 0.486 120.771 120.200 0.143 0.000 2.106 181 E HA -0.123 4.227 4.350 0.000 0.000 0.192 181 E C 2.119 178.767 176.600 0.080 0.000 0.984 181 E CA 0.825 57.296 56.400 0.119 0.000 0.806 181 E CB -0.089 29.658 29.700 0.078 0.000 0.750 181 E HN 0.321 nan 8.360 nan 0.000 0.458 182 D N 0.719 121.143 120.400 0.039 0.000 2.087 182 D HA -0.171 4.469 4.640 0.000 0.000 0.192 182 D C 1.972 178.233 176.300 -0.064 0.000 0.993 182 D CA 1.252 55.246 54.000 -0.010 0.000 0.828 182 D CB -0.028 40.760 40.800 -0.019 0.000 0.968 182 D HN 0.060 nan 8.370 nan 0.000 0.448 183 M N -1.254 118.271 119.600 -0.125 0.000 2.073 183 M HA -0.204 4.276 4.480 0.000 0.000 0.258 183 M C 1.990 178.026 176.300 -0.441 0.000 1.070 183 M CA 1.686 56.762 55.300 -0.373 0.000 1.103 183 M CB -0.561 31.693 32.600 -0.577 0.000 1.321 183 M HN 0.223 nan 8.290 nan 0.000 0.405 184 W N -0.397 120.905 121.300 0.004 0.000 3.107 184 W HA 0.292 4.952 4.660 0.000 0.000 0.293 184 W C 1.366 177.888 176.519 0.005 0.000 1.239 184 W CA -0.350 56.998 57.345 0.005 0.000 1.653 184 W CB -0.316 29.147 29.460 0.006 0.000 1.068 184 W HN 0.112 nan 8.180 nan 0.000 0.615 185 G N 0.799 109.701 108.800 0.171 0.000 2.634 185 G HA2 0.083 4.043 3.960 0.000 0.000 0.255 185 G HA3 0.083 4.043 3.960 0.000 0.000 0.255 185 G C 0.300 175.245 174.900 0.075 0.000 1.205 185 G CA -0.212 44.954 45.100 0.111 0.000 0.884 185 G HN 0.098 nan 8.290 nan 0.000 0.549 186 E N -0.450 119.787 120.200 0.061 0.000 2.299 186 E HA 0.354 4.704 4.350 0.000 0.000 0.193 186 E C 1.009 177.626 176.600 0.028 0.000 0.998 186 E CA 1.033 57.460 56.400 0.045 0.000 0.851 186 E CB 0.432 30.159 29.700 0.045 0.000 0.795 186 E HN 0.602 nan 8.360 nan 0.000 0.492 187 A N 0.256 123.092 122.820 0.026 0.000 2.594 187 A HA 0.594 4.914 4.320 0.000 0.000 0.295 187 A C -1.764 175.821 177.584 0.003 0.000 1.071 187 A CA -0.742 51.304 52.037 0.014 0.000 0.685 187 A CB 1.669 20.686 19.000 0.028 0.000 1.285 187 A HN -0.051 nan 8.150 nan 0.000 0.405 188 D N 1.078 121.468 120.400 -0.017 0.000 2.736 188 D HA 0.458 5.098 4.640 0.000 0.000 0.243 188 D C -1.212 175.048 176.300 -0.066 0.000 1.304 188 D CA 0.024 54.002 54.000 -0.036 0.000 0.934 188 D CB 1.220 41.996 40.800 -0.040 0.000 1.382 188 D HN 0.509 nan 8.370 nan 0.000 0.571 189 M N 5.655 125.199 119.600 -0.095 0.000 1.960 189 M HA 0.370 4.850 4.480 0.000 0.000 0.271 189 M C -2.751 173.399 176.300 -0.250 0.000 0.862 189 M CA -1.719 53.472 55.300 -0.182 0.000 0.854 189 M CB 1.774 34.272 32.600 -0.171 0.000 1.575 189 M HN 0.028 nan 8.290 nan 0.000 0.375 190 P HA 0.258 nan 4.420 nan 0.000 0.271 190 P C -1.097 175.999 177.300 -0.339 0.000 1.220 190 P CA 0.308 63.275 63.100 -0.222 0.000 0.768 190 P CB 0.715 32.315 31.700 -0.168 0.000 0.848 191 I N 2.092 122.502 120.570 -0.266 0.000 2.569 191 I HA 0.613 4.783 4.170 0.000 0.000 0.290 191 I C -0.385 175.684 176.117 -0.080 0.000 1.088 191 I CA -0.866 60.288 61.300 -0.243 0.000 1.047 191 I CB 2.335 40.197 38.000 -0.229 0.000 1.237 191 I HN 0.290 nan 8.210 nan 0.000 0.421 192 A N 7.619 130.426 122.820 -0.021 0.000 2.393 192 A HA 0.976 5.297 4.320 0.000 0.000 0.306 192 A C -0.756 176.847 177.584 0.031 0.000 1.050 192 A CA -0.592 51.440 52.037 -0.009 0.000 0.724 192 A CB 1.662 20.640 19.000 -0.036 0.000 1.248 192 A HN 0.701 nan 8.150 nan 0.000 0.424 193 M N 1.619 121.222 119.600 0.005 0.000 2.658 193 M HA 0.502 4.982 4.480 0.000 0.000 0.295 193 M C -0.746 175.520 176.300 -0.056 0.000 1.248 193 M CA -0.470 54.825 55.300 -0.008 0.000 0.843 193 M CB 2.116 34.702 32.600 -0.024 0.000 1.749 193 M HN 0.608 nan 8.290 nan 0.000 0.464 194 M N 2.082 121.644 119.600 -0.063 0.000 2.435 194 M HA 0.216 4.696 4.480 0.000 0.000 0.344 194 M C -1.924 174.245 176.300 -0.219 0.000 1.329 194 M CA -1.572 53.663 55.300 -0.108 0.000 1.320 194 M CB 0.270 32.844 32.600 -0.043 0.000 1.309 194 M HN 0.275 nan 8.290 nan 0.000 0.451 195 P HA -0.105 nan 4.420 nan 0.000 0.216 195 P C 1.116 178.179 177.300 -0.394 0.000 1.150 195 P CA 1.277 64.059 63.100 -0.530 0.000 0.837 195 P CB 0.247 31.330 31.700 -1.028 0.000 0.786 196 S N -0.935 114.533 115.700 -0.387 0.000 2.419 196 S HA -0.050 4.420 4.470 0.000 0.000 0.233 196 S C 1.551 176.108 174.600 -0.072 0.000 1.016 196 S CA 1.004 59.133 58.200 -0.117 0.000 0.974 196 S CB -0.799 62.419 63.200 0.030 0.000 0.786 196 S HN 0.148 nan 8.310 nan 0.000 0.492 197 L N 0.507 121.680 121.223 -0.083 0.000 2.616 197 L HA 0.266 4.606 4.340 0.000 0.000 0.229 197 L C -0.040 176.799 176.870 -0.051 0.000 1.110 197 L CA -0.073 54.738 54.840 -0.048 0.000 0.884 197 L CB -0.512 41.529 42.059 -0.031 0.000 1.115 197 L HN 0.239 nan 8.230 nan 0.000 0.481 198 N N 0.475 119.129 118.700 -0.077 0.000 2.721 198 N HA -0.186 4.554 4.740 0.000 0.000 0.249 198 N C -0.407 175.087 175.510 -0.027 0.000 1.072 198 N CA 0.203 53.215 53.050 -0.064 0.000 0.710 198 N CB -0.602 37.847 38.487 -0.062 0.000 0.993 198 N HN 0.324 nan 8.380 nan 0.000 0.547 199 Q N 0.606 120.392 119.800 -0.022 0.000 2.322 199 Q HA 0.391 4.731 4.340 0.000 0.000 0.265 199 Q C -0.371 175.649 176.000 0.033 0.000 0.985 199 Q CA -0.529 55.278 55.803 0.008 0.000 0.849 199 Q CB 2.176 30.913 28.738 -0.001 0.000 1.274 199 Q HN 0.083 nan 8.270 nan 0.000 0.449 200 V N 2.814 122.775 119.914 0.078 0.000 2.455 200 V HA 0.088 4.208 4.120 0.000 0.000 0.273 200 V C 1.238 177.385 176.094 0.088 0.000 1.045 200 V CA 0.262 62.639 62.300 0.129 0.000 0.976 200 V CB 1.147 33.109 31.823 0.232 0.000 0.993 200 V HN 0.836 nan 8.190 nan 0.000 0.475 201 T N 4.595 119.192 114.554 0.072 0.000 2.983 201 T HA 0.246 4.596 4.350 0.000 0.000 0.250 201 T C 0.296 175.024 174.700 0.047 0.000 1.037 201 T CA 0.696 62.821 62.100 0.043 0.000 1.142 201 T CB 0.034 68.915 68.868 0.021 0.000 0.876 201 T HN 0.403 nan 8.240 nan 0.000 0.455 202 L N 0.784 122.044 121.223 0.061 0.000 2.436 202 L HA 0.652 4.992 4.340 0.000 0.000 0.268 202 L C -2.045 174.888 176.870 0.105 0.000 0.974 202 L CA -1.028 53.839 54.840 0.045 0.000 0.826 202 L CB 2.141 44.186 42.059 -0.025 0.000 1.291 202 L HN 0.133 nan 8.230 nan 0.000 0.406 203 F N 3.894 123.814 119.950 -0.051 0.000 2.730 203 F HA 0.484 5.011 4.527 0.000 0.000 0.335 203 F C -0.987 174.772 175.800 -0.069 0.000 1.212 203 F CA -0.110 57.852 58.000 -0.065 0.000 1.016 203 F CB 1.552 40.507 39.000 -0.075 0.000 1.290 203 F HN 0.458 nan 8.300 nan 0.000 0.495 204 Q N 5.201 124.904 119.800 -0.161 0.000 2.359 204 Q HA 0.640 4.980 4.340 0.000 0.000 0.274 204 Q C -1.951 173.968 176.000 -0.134 0.000 1.074 204 Q CA -1.249 54.516 55.803 -0.064 0.000 0.810 204 Q CB 3.574 32.262 28.738 -0.083 0.000 1.342 204 Q HN 0.640 nan 8.270 nan 0.000 0.427 205 L N 2.300 123.504 121.223 -0.032 0.000 2.409 205 L HA 0.550 4.890 4.340 0.000 0.000 0.272 205 L C -1.666 175.186 176.870 -0.031 0.000 0.980 205 L CA -0.143 54.675 54.840 -0.038 0.000 0.826 205 L CB 1.688 43.760 42.059 0.021 0.000 1.268 205 L HN 0.748 nan 8.230 nan 0.000 0.407 206 N N 3.543 122.219 118.700 -0.040 0.000 2.319 206 N HA 0.953 5.693 4.740 0.000 0.000 0.305 206 N C 0.110 175.605 175.510 -0.025 0.000 1.103 206 N CA -0.023 53.007 53.050 -0.034 0.000 0.815 206 N CB 2.160 40.621 38.487 -0.043 0.000 1.288 206 N HN 1.030 nan 8.380 nan 0.000 0.493 207 G N -0.175 108.613 108.800 -0.020 0.000 2.443 207 G HA2 0.126 4.086 3.960 0.000 0.000 0.209 207 G HA3 0.126 4.086 3.960 0.000 0.000 0.209 207 G C -1.037 173.862 174.900 -0.002 0.000 1.176 207 G CA -0.215 44.880 45.100 -0.009 0.000 1.074 207 G HN 1.252 nan 8.290 nan 0.000 0.577 208 S N -0.669 115.037 115.700 0.010 0.000 2.562 208 S HA 0.760 5.230 4.470 0.000 0.000 0.274 208 S C -0.722 173.896 174.600 0.030 0.000 1.160 208 S CA 0.046 58.254 58.200 0.013 0.000 0.933 208 S CB 0.943 64.150 63.200 0.012 0.000 1.100 208 S HN 0.894 nan 8.310 nan 0.000 0.468 209 M N 2.758 122.379 119.600 0.035 0.000 2.520 209 M HA 0.335 4.815 4.480 0.000 0.000 0.280 209 M C -0.348 175.988 176.300 0.059 0.000 1.232 209 M CA -0.674 54.664 55.300 0.064 0.000 0.892 209 M CB 2.597 35.266 32.600 0.114 0.000 1.728 209 M HN 0.787 nan 8.290 nan 0.000 0.475 210 T N -1.625 112.973 114.554 0.073 0.000 2.899 210 T HA 0.328 4.678 4.350 0.000 0.000 0.295 210 T C -2.244 172.530 174.700 0.122 0.000 1.033 210 T CA -1.350 60.793 62.100 0.071 0.000 1.084 210 T CB 0.679 69.585 68.868 0.063 0.000 0.979 210 T HN 0.340 nan 8.240 nan 0.000 0.532 211 P HA -0.112 nan 4.420 nan 0.000 0.216 211 P C 1.064 178.525 177.300 0.269 0.000 1.154 211 P CA 1.083 64.297 63.100 0.189 0.000 0.865 211 P CB 0.021 31.785 31.700 0.106 0.000 0.789 212 D N -0.595 119.900 120.400 0.159 0.000 2.097 212 D HA -0.157 4.483 4.640 0.000 0.000 0.195 212 D C 1.931 178.305 176.300 0.123 0.000 0.989 212 D CA 1.164 55.238 54.000 0.123 0.000 0.827 212 D CB -0.568 40.279 40.800 0.079 0.000 0.966 212 D HN 0.306 nan 8.370 nan 0.000 0.456 213 E N -0.350 119.927 120.200 0.128 0.000 2.085 213 E HA -0.175 4.175 4.350 0.000 0.000 0.194 213 E C 1.955 178.648 176.600 0.155 0.000 0.994 213 E CA 0.572 57.042 56.400 0.117 0.000 0.801 213 E CB -0.253 29.510 29.700 0.104 0.000 0.743 213 E HN 0.289 nan 8.360 nan 0.000 0.453 214 F N 1.708 121.697 119.950 0.066 0.000 2.095 214 F HA -0.207 4.320 4.527 0.000 0.000 0.298 214 F C 2.214 178.106 175.800 0.153 0.000 1.104 214 F CA 1.606 59.657 58.000 0.086 0.000 1.232 214 F CB -0.063 38.975 39.000 0.063 0.000 0.987 214 F HN -0.224 nan 8.300 nan 0.000 0.475 215 R N -0.098 120.327 120.500 -0.124 0.000 2.092 215 R HA -0.132 4.208 4.340 0.000 0.000 0.231 215 R C 2.389 178.654 176.300 -0.058 0.000 1.119 215 R CA 1.743 57.739 56.100 -0.172 0.000 0.970 215 R CB -0.312 29.992 30.300 0.006 0.000 0.864 215 R HN 0.487 nan 8.270 nan 0.000 0.440 216 Q N -0.546 119.252 119.800 -0.004 0.000 2.046 216 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 216 Q C 2.169 178.178 176.000 0.016 0.000 0.975 216 Q CA 1.593 57.401 55.803 0.008 0.000 0.836 216 Q CB -0.103 28.651 28.738 0.026 0.000 0.896 216 Q HN 0.349 nan 8.270 nan 0.000 0.428 217 A N 0.685 123.521 122.820 0.027 0.000 1.902 217 A HA -0.202 4.118 4.320 0.000 0.000 0.217 217 A C 1.874 179.509 177.584 0.086 0.000 1.181 217 A CA 1.079 53.141 52.037 0.042 0.000 0.623 217 A CB -0.764 18.263 19.000 0.045 0.000 0.818 217 A HN 0.408 nan 8.150 nan 0.000 0.443 218 F N 1.564 121.415 119.950 -0.166 0.000 2.095 218 F HA -0.184 4.343 4.527 0.000 0.000 0.298 218 F C 1.818 177.559 175.800 -0.098 0.000 1.104 218 F CA 1.861 59.768 58.000 -0.155 0.000 1.232 218 F CB -0.773 38.032 39.000 -0.325 0.000 0.987 218 F HN 0.282 nan 8.300 nan 0.000 0.475 219 D N 0.130 120.507 120.400 -0.040 0.000 2.123 219 D HA -0.185 4.455 4.640 0.000 0.000 0.196 219 D C 2.355 178.620 176.300 -0.058 0.000 0.992 219 D CA 1.128 55.054 54.000 -0.123 0.000 0.833 219 D CB -0.639 40.106 40.800 -0.092 0.000 0.954 219 D HN 0.280 nan 8.370 nan 0.000 0.455 220 L N 0.937 122.156 121.223 -0.007 0.000 2.017 220 L HA -0.074 4.266 4.340 0.000 0.000 0.208 220 L C 2.184 179.062 176.870 0.014 0.000 1.073 220 L CA 1.721 56.565 54.840 0.006 0.000 0.745 220 L CB -0.863 41.207 42.059 0.018 0.000 0.894 220 L HN -0.023 nan 8.230 nan 0.000 0.432 221 A N -1.199 121.645 122.820 0.040 0.000 1.908 221 A HA -0.192 4.128 4.320 0.000 0.000 0.218 221 A C 2.290 179.889 177.584 0.024 0.000 1.181 221 A CA 2.128 54.193 52.037 0.047 0.000 0.627 221 A CB -1.160 17.899 19.000 0.098 0.000 0.818 221 A HN 0.310 nan 8.150 nan 0.000 0.445 222 V N 0.303 120.211 119.914 -0.011 0.000 2.287 222 V HA -0.299 3.821 4.120 0.000 0.000 0.248 222 V C 2.477 178.547 176.094 -0.040 0.000 1.053 222 V CA 2.386 64.651 62.300 -0.058 0.000 1.027 222 V CB -0.666 31.066 31.823 -0.152 0.000 0.646 222 V HN 0.556 nan 8.190 nan 0.000 0.447 223 K N 0.121 120.503 120.400 -0.031 0.000 2.097 223 K HA -0.113 4.207 4.320 0.000 0.000 0.206 223 K C 2.268 178.870 176.600 0.003 0.000 1.049 223 K CA 1.477 57.755 56.287 -0.014 0.000 0.933 223 K CB -0.649 31.847 32.500 -0.007 0.000 0.717 223 K HN 0.566 nan 8.250 nan 0.000 0.442 224 G N 1.796 110.602 108.800 0.010 0.000 2.433 224 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 224 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 224 G C 1.558 176.468 174.900 0.015 0.000 1.186 224 G CA 0.599 45.711 45.100 0.021 0.000 0.779 224 G HN 0.125 nan 8.290 nan 0.000 0.543 225 I N 1.129 121.705 120.570 0.010 0.000 2.208 225 I HA -0.207 3.963 4.170 0.000 0.000 0.245 225 I C 2.475 178.611 176.117 0.030 0.000 1.097 225 I CA 0.900 62.207 61.300 0.012 0.000 1.363 225 I CB -0.145 37.849 38.000 -0.010 0.000 1.051 225 I HN 0.083 nan 8.210 nan 0.000 0.413 226 N N 0.692 119.401 118.700 0.014 0.000 2.223 226 N HA -0.108 4.632 4.740 0.000 0.000 0.185 226 N C 1.876 177.423 175.510 0.061 0.000 1.016 226 N CA 1.331 54.410 53.050 0.049 0.000 0.863 226 N CB -0.205 38.292 38.487 0.017 0.000 0.983 226 N HN 0.378 nan 8.380 nan 0.000 0.429 227 I N 0.844 121.414 120.570 -0.000 0.000 2.202 227 I HA -0.186 3.984 4.170 0.000 0.000 0.242 227 I C 1.976 178.011 176.117 -0.137 0.000 1.091 227 I CA 0.779 62.027 61.300 -0.087 0.000 1.368 227 I CB -0.171 37.765 38.000 -0.107 0.000 1.058 227 I HN 0.002 nan 8.210 nan 0.000 0.410 228 I N -0.228 120.307 120.570 -0.057 0.000 2.208 228 I HA -0.356 3.814 4.170 0.000 0.000 0.245 228 I C 2.618 178.775 176.117 0.066 0.000 1.097 228 I CA 1.585 62.884 61.300 -0.002 0.000 1.363 228 I CB -0.525 37.531 38.000 0.093 0.000 1.051 228 I HN 0.219 nan 8.210 nan 0.000 0.413 229 Y N 2.424 122.702 120.300 -0.037 0.000 2.128 229 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 229 Y C 2.420 178.297 175.900 -0.038 0.000 1.154 229 Y CA 1.660 59.748 58.100 -0.021 0.000 1.149 229 Y CB -0.504 37.944 38.460 -0.019 0.000 0.976 229 Y HN 0.219 nan 8.280 nan 0.000 0.505 230 N N 0.283 118.934 118.700 -0.081 0.000 2.223 230 N HA -0.171 4.569 4.740 0.000 0.000 0.185 230 N C 1.905 177.302 175.510 -0.190 0.000 1.016 230 N CA 1.617 54.561 53.050 -0.176 0.000 0.863 230 N CB -0.482 37.945 38.487 -0.100 0.000 0.983 230 N HN 0.424 nan 8.380 nan 0.000 0.429 231 L N 1.099 122.212 121.223 -0.183 0.000 2.109 231 L HA -0.053 4.287 4.340 0.000 0.000 0.207 231 L C 2.139 178.921 176.870 -0.146 0.000 1.086 231 L CA 0.863 55.592 54.840 -0.185 0.000 0.760 231 L CB -0.285 41.625 42.059 -0.249 0.000 0.910 231 L HN 0.125 nan 8.230 nan 0.000 0.437 232 E N -0.016 120.120 120.200 -0.106 0.000 2.051 232 E HA -0.205 4.145 4.350 0.000 0.000 0.192 232 E C 2.345 178.866 176.600 -0.132 0.000 0.991 232 E CA 0.843 57.205 56.400 -0.063 0.000 0.799 232 E CB -0.054 29.661 29.700 0.025 0.000 0.748 232 E HN 0.329 nan 8.360 nan 0.000 0.449 233 R N 0.652 121.002 120.500 -0.249 0.000 2.091 233 R HA -0.179 4.161 4.340 0.000 0.000 0.238 233 R C 2.266 178.483 176.300 -0.139 0.000 1.136 233 R CA 1.295 57.251 56.100 -0.239 0.000 0.959 233 R CB -0.157 29.940 30.300 -0.340 0.000 0.856 233 R HN 0.079 nan 8.270 nan 0.000 0.437 234 E N 0.497 120.621 120.200 -0.128 0.000 2.107 234 E HA -0.040 4.310 4.350 0.000 0.000 0.191 234 E C 1.662 178.222 176.600 -0.067 0.000 0.982 234 E CA 1.362 57.711 56.400 -0.085 0.000 0.809 234 E CB -0.142 29.510 29.700 -0.079 0.000 0.756 234 E HN 0.288 nan 8.360 nan 0.000 0.459 235 A N 0.200 122.970 122.820 -0.083 0.000 2.019 235 A HA -0.116 4.204 4.320 0.000 0.000 0.219 235 A C 2.068 179.631 177.584 -0.034 0.000 1.164 235 A CA 1.121 53.116 52.037 -0.069 0.000 0.644 235 A CB -0.533 18.409 19.000 -0.098 0.000 0.805 235 A HN 0.327 nan 8.150 nan 0.000 0.449 236 L N -0.457 120.742 121.223 -0.039 0.000 2.093 236 L HA -0.095 4.245 4.340 0.000 0.000 0.208 236 L C 2.300 179.161 176.870 -0.015 0.000 1.085 236 L CA 1.994 56.820 54.840 -0.023 0.000 0.755 236 L CB -0.429 41.610 42.059 -0.034 0.000 0.904 236 L HN 0.343 nan 8.230 nan 0.000 0.435 237 K N -1.299 119.088 120.400 -0.022 0.000 2.021 237 K HA -0.026 4.294 4.320 0.000 0.000 0.205 237 K C 2.006 178.607 176.600 0.002 0.000 1.047 237 K CA 1.477 57.757 56.287 -0.011 0.000 0.943 237 K CB -0.204 32.285 32.500 -0.017 0.000 0.725 237 K HN 0.378 nan 8.250 nan 0.000 0.439 238 S N -0.001 115.703 115.700 0.006 0.000 2.524 238 S HA 0.134 4.604 4.470 0.000 0.000 0.216 238 S C 0.655 175.288 174.600 0.055 0.000 0.987 238 S CA 0.279 58.496 58.200 0.029 0.000 0.909 238 S CB 0.290 63.512 63.200 0.037 0.000 0.781 238 S HN 0.153 nan 8.310 nan 0.000 0.521 239 K N -1.355 119.071 120.400 0.043 0.000 3.606 239 K HA -0.197 4.123 4.320 0.000 0.000 0.289 239 K C -0.594 176.084 176.600 0.130 0.000 1.221 239 K CA 1.695 58.021 56.287 0.064 0.000 1.028 239 K CB -1.839 30.696 32.500 0.059 0.000 1.299 239 K HN 0.727 nan 8.250 nan 0.000 0.454 240 Y N -0.831 119.451 120.300 -0.030 0.000 2.401 240 Y HA 0.558 5.108 4.550 0.000 0.000 0.330 240 Y C -1.487 174.390 175.900 -0.038 0.000 1.071 240 Y CA -0.959 57.121 58.100 -0.035 0.000 1.049 240 Y CB 1.830 40.275 38.460 -0.024 0.000 1.239 240 Y HN -0.225 nan 8.280 nan 0.000 0.437 241 V N 5.925 125.466 119.914 -0.623 0.000 2.668 241 V HA 0.421 4.541 4.120 0.000 0.000 0.304 241 V C -1.090 174.697 176.094 -0.512 0.000 1.071 241 V CA -0.815 61.236 62.300 -0.414 0.000 0.894 241 V CB 2.093 33.772 31.823 -0.241 0.000 1.008 241 V HN 0.782 nan 8.190 nan 0.000 0.425 242 E N 3.402 123.436 120.200 -0.277 0.000 2.212 242 E HA 0.639 4.989 4.350 0.000 0.000 0.268 242 E C -1.772 174.859 176.600 0.052 0.000 0.902 242 E CA -0.631 55.686 56.400 -0.138 0.000 0.779 242 E CB 2.946 32.604 29.700 -0.069 0.000 1.172 242 E HN 0.503 nan 8.360 nan 0.000 0.409 243 F N 1.634 121.517 119.950 -0.112 0.000 2.653 243 F HA 0.412 4.939 4.527 0.000 0.000 0.327 243 F C -0.429 175.346 175.800 -0.041 0.000 1.195 243 F CA -0.567 57.393 58.000 -0.067 0.000 0.993 243 F CB 0.620 39.579 39.000 -0.069 0.000 1.259 243 F HN 0.391 nan 8.300 nan 0.000 0.478 244 K N 4.193 124.263 120.400 -0.550 0.000 2.237 244 K HA 0.320 4.640 4.320 0.000 0.000 0.270 244 K C 0.132 176.339 176.600 -0.655 0.000 1.015 244 K CA -0.390 55.634 56.287 -0.438 0.000 0.949 244 K CB 0.215 32.537 32.500 -0.298 0.000 0.976 244 K HN 0.822 nan 8.250 nan 0.000 0.472 245 E N 1.172 121.198 120.200 -0.291 0.000 2.653 245 E HA 0.018 4.368 4.350 0.000 0.000 0.264 245 E C 0.139 176.614 176.600 -0.207 0.000 0.949 245 E CA 1.275 57.577 56.400 -0.163 0.000 0.953 245 E CB 0.138 29.801 29.700 -0.062 0.000 0.925 245 E HN 0.715 nan 8.360 nan 0.000 0.475 246 E N 0.643 120.805 120.200 -0.063 0.000 2.409 246 E HA 0.387 4.737 4.350 0.000 0.000 0.280 246 E C -0.665 175.990 176.600 0.093 0.000 1.079 246 E CA -1.015 55.383 56.400 -0.004 0.000 0.840 246 E CB 0.396 30.061 29.700 -0.058 0.000 1.309 246 E HN 0.417 nan 8.360 nan 0.000 0.447 247 G N 0.927 109.766 108.800 0.064 0.000 2.380 247 G HA2 0.345 4.305 3.960 0.000 0.000 0.242 247 G HA3 0.345 4.305 3.960 0.000 0.000 0.242 247 G C 0.180 175.130 174.900 0.084 0.000 1.298 247 G CA -0.318 44.821 45.100 0.065 0.000 0.878 247 G HN 0.295 nan 8.290 nan 0.000 0.542 248 V N 0.000 119.956 119.914 0.071 0.000 2.409 248 V HA 0.000 4.120 4.120 0.000 0.000 0.244 248 V CA 0.000 62.337 62.300 0.061 0.000 1.235 248 V CB 0.000 31.851 31.823 0.046 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556