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 3p9i_1_B DATA FIRST_RESID 5 DATA SEQUENCE AADMAASADE DACMFALQLA SSSVLPMTLK NAIELGLLEI LVAAGGKSLT DATA SEQUENCE PTEVAAKLPS AANPEAPDMV DRILRLLASY NVVTCLVEEG KDGRLSRSYG DATA SEQUENCE AAPVCKFLTP NEDGVSMAAL ALMNQDKVLM ESWYYLKDAV LDGGIPFNKA DATA SEQUENCE YGMSAFEYHG TDPRFNRVFN EGMKNHSIII TKKLLELYHG FEGLGTLVDV DATA SEQUENCE GGGVGATVAA IAAHYPTIKG VNFDLPHVIS EAPQFPGVTH VGGDMFKEVP DATA SEQUENCE SGDTILMKWI LHDWSDQHCA TLLKNCYDAL PAHGKVVLVQ CILPVNPEAN DATA SEQUENCE PSSQGVFHVD MIMLAHNPGG RERYEREFQA LARGAGFTGV KSTYIYANAW DATA SEQUENCE AIEFTK 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.586 177.584 0.003 0.000 1.274 5 A CA 0.000 52.038 52.037 0.002 0.000 0.836 5 A CB 0.000 19.001 19.000 0.002 0.000 0.831 6 A N 0.640 123.461 122.820 0.003 0.000 1.940 6 A HA -0.127 4.191 4.320 -0.004 0.000 0.219 6 A C 1.557 179.144 177.584 0.004 0.000 1.176 6 A CA 2.396 54.434 52.037 0.003 0.000 0.631 6 A CB -0.653 18.348 19.000 0.003 0.000 0.814 6 A HN 0.507 nan 8.150 nan 0.000 0.446 7 D N -0.122 120.279 120.400 0.003 0.000 2.078 7 D HA -0.151 4.486 4.640 -0.004 0.000 0.193 7 D C 2.162 178.464 176.300 0.003 0.000 0.990 7 D CA 1.645 55.646 54.000 0.003 0.000 0.827 7 D CB -0.471 40.330 40.800 0.002 0.000 0.975 7 D HN 0.489 nan 8.370 nan 0.000 0.451 8 M N 0.685 120.287 119.600 0.003 0.000 2.082 8 M HA -0.169 4.308 4.480 -0.004 0.000 0.258 8 M C 2.397 178.699 176.300 0.004 0.000 1.069 8 M CA 1.607 56.908 55.300 0.002 0.000 1.102 8 M CB -0.513 32.087 32.600 0.001 0.000 1.336 8 M HN -0.026 nan 8.290 nan 0.000 0.404 9 A N 0.496 123.318 122.820 0.004 0.000 1.940 9 A HA -0.051 4.267 4.320 -0.004 0.000 0.219 9 A C 2.396 179.984 177.584 0.007 0.000 1.176 9 A CA 2.055 54.095 52.037 0.006 0.000 0.631 9 A CB -0.832 18.171 19.000 0.005 0.000 0.814 9 A HN 0.546 nan 8.150 nan 0.000 0.446 10 A N -1.386 121.438 122.820 0.007 0.000 1.968 10 A HA 0.027 4.344 4.320 -0.004 0.000 0.217 10 A C 2.380 179.970 177.584 0.010 0.000 1.169 10 A CA 1.729 53.771 52.037 0.008 0.000 0.638 10 A CB -0.698 18.307 19.000 0.007 0.000 0.812 10 A HN 0.475 nan 8.150 nan 0.000 0.446 11 S N -0.525 115.180 115.700 0.008 0.000 2.423 11 S HA 0.031 4.499 4.470 -0.004 0.000 0.231 11 S C 2.093 176.699 174.600 0.010 0.000 1.014 11 S CA 1.274 59.479 58.200 0.008 0.000 0.965 11 S CB -0.330 62.872 63.200 0.004 0.000 0.785 11 S HN 0.728 nan 8.310 nan 0.000 0.495 12 A N 0.908 123.734 122.820 0.010 0.000 1.872 12 A HA -0.044 4.274 4.320 -0.004 0.000 0.214 12 A C 1.806 179.402 177.584 0.021 0.000 1.187 12 A CA 1.779 53.823 52.037 0.012 0.000 0.614 12 A CB -0.884 18.121 19.000 0.009 0.000 0.826 12 A HN 0.514 nan 8.150 nan 0.000 0.442 13 D N -0.900 119.513 120.400 0.021 0.000 2.178 13 D HA -0.132 4.506 4.640 -0.004 0.000 0.201 13 D C 1.952 178.271 176.300 0.032 0.000 0.980 13 D CA 1.393 55.408 54.000 0.026 0.000 0.842 13 D CB -0.031 40.781 40.800 0.020 0.000 0.948 13 D HN 0.711 nan 8.370 nan 0.000 0.472 14 E N 0.220 120.436 120.200 0.027 0.000 2.152 14 E HA -0.171 4.177 4.350 -0.004 0.000 0.192 14 E C 1.001 177.626 176.600 0.042 0.000 0.983 14 E CA 0.935 57.353 56.400 0.030 0.000 0.818 14 E CB 0.205 29.917 29.700 0.021 0.000 0.758 14 E HN 0.174 nan 8.360 nan 0.000 0.467 15 D N 0.489 120.912 120.400 0.039 0.000 2.117 15 D HA -0.110 4.527 4.640 -0.004 0.000 0.198 15 D C 1.858 178.217 176.300 0.099 0.000 0.982 15 D CA 1.321 55.350 54.000 0.047 0.000 0.828 15 D CB -0.309 40.500 40.800 0.016 0.000 0.967 15 D HN 0.303 nan 8.370 nan 0.000 0.464 16 A N 0.438 123.316 122.820 0.098 0.000 1.933 16 A HA -0.195 4.122 4.320 -0.004 0.000 0.218 16 A C 2.492 180.161 177.584 0.142 0.000 1.175 16 A CA 1.426 53.555 52.037 0.153 0.000 0.628 16 A CB -1.084 17.978 19.000 0.104 0.000 0.814 16 A HN 0.399 nan 8.150 nan 0.000 0.444 17 C N -0.717 118.636 119.300 0.087 0.000 2.446 17 C HA -0.030 4.428 4.460 -0.004 0.000 0.277 17 C C 2.823 177.855 174.990 0.071 0.000 1.275 17 C CA 1.395 60.449 59.018 0.059 0.000 1.727 17 C CB -1.161 26.602 27.740 0.038 0.000 2.010 17 C HN 0.640 nan 8.230 nan 0.000 0.486 18 M N -0.719 118.936 119.600 0.092 0.000 2.229 18 M HA -0.053 4.424 4.480 -0.004 0.000 0.264 18 M C 2.004 178.403 176.300 0.166 0.000 1.063 18 M CA 1.546 56.905 55.300 0.098 0.000 1.114 18 M CB -0.687 31.962 32.600 0.083 0.000 1.387 18 M HN 0.452 nan 8.290 nan 0.000 0.420 19 F N 1.537 121.495 119.950 0.014 0.000 2.146 19 F HA -0.061 4.464 4.527 -0.003 0.000 0.298 19 F C 2.377 178.187 175.800 0.017 0.000 1.096 19 F CA 1.199 59.211 58.000 0.019 0.000 1.275 19 F CB -0.697 38.314 39.000 0.018 0.000 1.008 19 F HN 0.042 nan 8.300 nan 0.000 0.480 20 A N 0.652 123.445 122.820 -0.045 0.000 1.902 20 A HA -0.142 4.175 4.320 -0.004 0.000 0.217 20 A C 2.393 179.912 177.584 -0.109 0.000 1.181 20 A CA 1.787 53.728 52.037 -0.160 0.000 0.623 20 A CB -1.186 17.772 19.000 -0.069 0.000 0.818 20 A HN 0.466 nan 8.150 nan 0.000 0.443 21 L N -0.841 120.365 121.223 -0.028 0.000 2.046 21 L HA -0.244 4.094 4.340 -0.004 0.000 0.208 21 L C 2.931 179.798 176.870 -0.004 0.000 1.077 21 L CA 1.851 56.684 54.840 -0.011 0.000 0.747 21 L CB -0.470 41.599 42.059 0.017 0.000 0.896 21 L HN 0.637 nan 8.230 nan 0.000 0.432 22 Q N 0.449 120.265 119.800 0.027 0.000 2.079 22 Q HA -0.204 4.134 4.340 -0.004 0.000 0.200 22 Q C 2.356 178.357 176.000 0.002 0.000 0.974 22 Q CA 1.438 57.280 55.803 0.065 0.000 0.840 22 Q CB -0.051 28.788 28.738 0.168 0.000 0.898 22 Q HN 0.505 nan 8.270 nan 0.000 0.430 23 L N 0.420 121.573 121.223 -0.117 0.000 2.083 23 L HA -0.126 4.211 4.340 -0.004 0.000 0.209 23 L C 2.517 179.311 176.870 -0.127 0.000 1.083 23 L CA 0.907 55.633 54.840 -0.189 0.000 0.752 23 L CB -0.513 41.304 42.059 -0.403 0.000 0.899 23 L HN 0.300 nan 8.230 nan 0.000 0.433 24 A N -0.564 122.195 122.820 -0.103 0.000 2.125 24 A HA -0.130 4.188 4.320 -0.004 0.000 0.219 24 A C 1.895 179.449 177.584 -0.051 0.000 1.156 24 A CA 1.664 53.657 52.037 -0.074 0.000 0.671 24 A CB -0.351 18.614 19.000 -0.057 0.000 0.794 24 A HN 0.502 nan 8.150 nan 0.000 0.459 25 S N -1.165 114.513 115.700 -0.035 0.000 2.941 25 S HA 0.143 4.611 4.470 -0.004 0.000 0.251 25 S C 0.819 175.408 174.600 -0.017 0.000 1.029 25 S CA 0.415 58.603 58.200 -0.019 0.000 1.062 25 S CB -0.435 62.767 63.200 0.003 0.000 0.977 25 S HN 0.663 nan 8.310 nan 0.000 0.552 26 S N 1.438 117.112 115.700 -0.042 0.000 2.653 26 S HA -0.047 4.421 4.470 -0.004 0.000 0.233 26 S C 1.537 176.083 174.600 -0.090 0.000 0.970 26 S CA 0.492 58.660 58.200 -0.054 0.000 0.947 26 S CB -0.815 62.342 63.200 -0.071 0.000 0.771 26 S HN 0.711 nan 8.310 nan 0.000 0.538 27 S N 0.219 115.872 115.700 -0.079 0.000 2.558 27 S HA 0.144 4.612 4.470 -0.004 0.000 0.217 27 S C 1.496 176.062 174.600 -0.057 0.000 0.975 27 S CA 0.225 58.373 58.200 -0.088 0.000 0.912 27 S CB -0.457 62.697 63.200 -0.076 0.000 0.776 27 S HN 0.347 nan 8.310 nan 0.000 0.526 28 V N 1.831 121.724 119.914 -0.034 0.000 2.295 28 V HA -0.131 3.987 4.120 -0.004 0.000 0.246 28 V C 2.414 178.493 176.094 -0.025 0.000 1.049 28 V CA 1.801 64.096 62.300 -0.008 0.000 1.024 28 V CB -0.798 31.045 31.823 0.033 0.000 0.648 28 V HN 0.494 nan 8.190 nan 0.000 0.447 29 L N 1.792 122.966 121.223 -0.081 0.000 1.970 29 L HA -0.074 4.263 4.340 -0.004 0.000 0.212 29 L C 0.241 177.055 176.870 -0.093 0.000 1.071 29 L CA 2.623 57.376 54.840 -0.145 0.000 0.751 29 L CB -1.894 39.917 42.059 -0.412 0.000 0.889 29 L HN 0.259 nan 8.230 nan 0.000 0.432 30 P HA -0.195 nan 4.420 nan 0.000 0.215 30 P C 1.771 179.060 177.300 -0.017 0.000 1.157 30 P CA 1.791 64.861 63.100 -0.049 0.000 0.868 30 P CB -0.247 31.415 31.700 -0.064 0.000 0.788 31 M N -0.840 118.750 119.600 -0.018 0.000 2.229 31 M HA -0.035 4.443 4.480 -0.004 0.000 0.264 31 M C 2.056 178.362 176.300 0.010 0.000 1.063 31 M CA 1.523 56.826 55.300 0.005 0.000 1.114 31 M CB -2.335 30.268 32.600 0.006 0.000 1.387 31 M HN -0.053 nan 8.290 nan 0.000 0.420 32 T N 1.505 116.061 114.554 0.003 0.000 2.812 32 T HA -0.071 4.277 4.350 -0.004 0.000 0.264 32 T C 1.887 176.593 174.700 0.009 0.000 1.042 32 T CA 0.963 63.068 62.100 0.009 0.000 1.140 32 T CB -0.308 68.568 68.868 0.014 0.000 0.870 32 T HN 0.235 nan 8.240 nan 0.000 0.445 33 L N 1.750 122.977 121.223 0.007 0.000 2.046 33 L HA 0.001 4.339 4.340 -0.004 0.000 0.208 33 L C 2.337 179.221 176.870 0.024 0.000 1.077 33 L CA 1.880 56.729 54.840 0.015 0.000 0.747 33 L CB -0.598 41.468 42.059 0.013 0.000 0.896 33 L HN 0.097 nan 8.230 nan 0.000 0.432 34 K N -0.668 119.749 120.400 0.027 0.000 2.044 34 K HA -0.227 4.091 4.320 -0.004 0.000 0.210 34 K C 1.925 178.546 176.600 0.036 0.000 1.049 34 K CA 1.905 58.215 56.287 0.039 0.000 0.927 34 K CB -0.226 32.302 32.500 0.046 0.000 0.713 34 K HN 0.499 nan 8.250 nan 0.000 0.443 35 N N 0.230 118.947 118.700 0.028 0.000 2.270 35 N HA -0.107 4.631 4.740 -0.004 0.000 0.181 35 N C 1.741 177.261 175.510 0.018 0.000 1.016 35 N CA 1.048 54.113 53.050 0.025 0.000 0.870 35 N CB -0.062 38.437 38.487 0.020 0.000 0.979 35 N HN 0.298 nan 8.380 nan 0.000 0.431 36 A N 1.536 124.363 122.820 0.012 0.000 1.902 36 A HA -0.063 4.254 4.320 -0.004 0.000 0.217 36 A C 2.263 179.855 177.584 0.013 0.000 1.181 36 A CA 0.829 52.869 52.037 0.004 0.000 0.623 36 A CB -0.547 18.452 19.000 -0.003 0.000 0.818 36 A HN 0.152 nan 8.150 nan 0.000 0.443 37 I N -0.387 120.196 120.570 0.023 0.000 2.179 37 I HA -0.255 3.913 4.170 -0.004 0.000 0.242 37 I C 2.459 178.593 176.117 0.027 0.000 1.088 37 I CA 1.585 62.901 61.300 0.028 0.000 1.357 37 I CB -0.432 37.591 38.000 0.038 0.000 1.051 37 I HN 0.431 nan 8.210 nan 0.000 0.409 38 E N 0.645 120.863 120.200 0.030 0.000 2.153 38 E HA -0.204 4.144 4.350 -0.004 0.000 0.194 38 E C 2.237 178.851 176.600 0.024 0.000 0.988 38 E CA 1.078 57.496 56.400 0.030 0.000 0.811 38 E CB -0.090 29.631 29.700 0.034 0.000 0.746 38 E HN 0.499 nan 8.360 nan 0.000 0.466 39 L N -0.622 120.612 121.223 0.019 0.000 2.313 39 L HA 0.026 4.363 4.340 -0.004 0.000 0.214 39 L C 1.531 178.409 176.870 0.013 0.000 1.119 39 L CA 0.655 55.504 54.840 0.015 0.000 0.809 39 L CB -0.064 42.000 42.059 0.009 0.000 0.933 39 L HN 0.350 nan 8.230 nan 0.000 0.449 40 G N -0.644 108.165 108.800 0.014 0.000 2.132 40 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.234 40 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.234 40 G C 0.806 175.713 174.900 0.011 0.000 0.989 40 G CA 0.269 45.377 45.100 0.014 0.000 0.676 40 G HN 0.251 nan 8.290 nan 0.000 0.522 41 L N -0.378 120.849 121.223 0.006 0.000 2.042 41 L HA -0.046 4.292 4.340 -0.004 0.000 0.210 41 L C 3.012 179.884 176.870 0.004 0.000 1.076 41 L CA 1.714 56.553 54.840 -0.001 0.000 0.749 41 L CB -0.503 41.546 42.059 -0.017 0.000 0.893 41 L HN 0.371 nan 8.230 nan 0.000 0.432 42 L N -0.601 120.627 121.223 0.009 0.000 2.093 42 L HA -0.157 4.181 4.340 -0.004 0.000 0.208 42 L C 2.504 179.382 176.870 0.014 0.000 1.085 42 L CA 1.114 55.963 54.840 0.015 0.000 0.755 42 L CB -0.543 41.529 42.059 0.022 0.000 0.904 42 L HN 0.318 nan 8.230 nan 0.000 0.435 43 E N 0.466 120.674 120.200 0.012 0.000 2.106 43 E HA -0.188 4.160 4.350 -0.004 0.000 0.192 43 E C 2.285 178.890 176.600 0.010 0.000 0.984 43 E CA 1.054 57.459 56.400 0.009 0.000 0.806 43 E CB -0.052 29.654 29.700 0.010 0.000 0.750 43 E HN 0.513 nan 8.360 nan 0.000 0.458 44 I N 1.081 121.658 120.570 0.013 0.000 2.252 44 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 44 I C 2.335 178.464 176.117 0.021 0.000 1.102 44 I CA 0.929 62.239 61.300 0.016 0.000 1.385 44 I CB -0.143 37.868 38.000 0.018 0.000 1.064 44 I HN 0.106 nan 8.210 nan 0.000 0.414 45 L N 0.281 121.519 121.223 0.024 0.000 2.056 45 L HA -0.164 4.173 4.340 -0.004 0.000 0.207 45 L C 2.718 179.602 176.870 0.024 0.000 1.078 45 L CA 1.319 56.179 54.840 0.034 0.000 0.749 45 L CB -0.848 41.237 42.059 0.043 0.000 0.901 45 L HN 0.246 nan 8.230 nan 0.000 0.433 46 V N -2.597 117.325 119.914 0.013 0.000 2.515 46 V HA -0.124 3.994 4.120 -0.004 0.000 0.250 46 V C 2.560 178.654 176.094 -0.000 0.000 1.058 46 V CA 1.448 63.748 62.300 0.001 0.000 1.064 46 V CB -1.159 30.657 31.823 -0.012 0.000 0.675 46 V HN 0.304 nan 8.190 nan 0.000 0.461 47 A N 0.799 123.621 122.820 0.004 0.000 1.969 47 A HA 0.223 4.541 4.320 -0.004 0.000 0.218 47 A C 2.320 179.908 177.584 0.006 0.000 1.169 47 A CA 1.648 53.687 52.037 0.003 0.000 0.635 47 A CB -0.859 18.144 19.000 0.005 0.000 0.810 47 A HN 1.011 nan 8.150 nan 0.000 0.445 48 A N -1.290 121.537 122.820 0.012 0.000 2.239 48 A HA 0.405 4.723 4.320 -0.004 0.000 0.209 48 A C 1.855 179.446 177.584 0.010 0.000 1.171 48 A CA 1.382 53.428 52.037 0.014 0.000 0.768 48 A CB -1.274 17.740 19.000 0.024 0.000 0.790 48 A HN 1.912 nan 8.150 nan 0.000 0.478 49 G N -0.918 107.886 108.800 0.006 0.000 2.565 49 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.295 49 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.295 49 G C 1.253 176.156 174.900 0.006 0.000 1.165 49 G CA 0.408 45.509 45.100 0.002 0.000 0.977 49 G HN 1.319 nan 8.290 nan 0.000 0.546 50 G N 0.457 109.261 108.800 0.006 0.000 2.719 50 G HA2 0.331 4.289 3.960 -0.004 0.000 0.211 50 G HA3 0.331 4.289 3.960 -0.004 0.000 0.211 50 G C 0.728 175.635 174.900 0.012 0.000 1.140 50 G CA 0.905 46.010 45.100 0.009 0.000 0.790 50 G HN 0.595 nan 8.290 nan 0.000 0.529 51 K N 1.762 122.169 120.400 0.011 0.000 2.489 51 K HA 0.160 4.478 4.320 -0.004 0.000 0.278 51 K C 0.109 176.720 176.600 0.019 0.000 1.000 51 K CA 0.188 56.481 56.287 0.011 0.000 1.012 51 K CB 0.886 33.392 32.500 0.010 0.000 0.903 51 K HN 0.047 nan 8.250 nan 0.000 0.485 52 S N 2.677 118.385 115.700 0.014 0.000 2.562 52 S HA 0.433 4.901 4.470 -0.004 0.000 0.275 52 S C 0.347 174.962 174.600 0.025 0.000 1.281 52 S CA -0.721 57.490 58.200 0.019 0.000 1.045 52 S CB 0.629 63.822 63.200 -0.012 0.000 0.962 52 S HN 0.302 nan 8.310 nan 0.000 0.503 53 L N 2.041 123.298 121.223 0.056 0.000 2.333 53 L HA 0.574 4.911 4.340 -0.004 0.000 0.269 53 L C 0.681 177.603 176.870 0.086 0.000 1.010 53 L CA -0.964 53.913 54.840 0.063 0.000 0.818 53 L CB 1.949 44.052 42.059 0.073 0.000 1.306 53 L HN 0.653 nan 8.230 nan 0.000 0.430 54 T N -2.645 111.950 114.554 0.068 0.000 2.918 54 T HA 0.313 4.661 4.350 -0.004 0.000 0.283 54 T C -2.093 172.681 174.700 0.123 0.000 1.001 54 T CA -1.808 60.340 62.100 0.079 0.000 1.041 54 T CB 1.640 70.533 68.868 0.042 0.000 1.028 54 T HN 0.293 nan 8.240 nan 0.000 0.511 55 P HA -0.082 nan 4.420 nan 0.000 0.216 55 P C 1.569 178.914 177.300 0.074 0.000 1.150 55 P CA 1.210 64.388 63.100 0.130 0.000 0.843 55 P CB -0.209 31.573 31.700 0.137 0.000 0.787 56 T N -0.668 113.922 114.554 0.060 0.000 2.821 56 T HA -0.141 4.207 4.350 -0.004 0.000 0.267 56 T C 1.590 176.312 174.700 0.037 0.000 1.046 56 T CA 1.285 63.410 62.100 0.041 0.000 1.139 56 T CB -0.618 68.270 68.868 0.033 0.000 0.871 56 T HN 0.345 nan 8.240 nan 0.000 0.454 57 E N 0.514 120.740 120.200 0.042 0.000 2.072 57 E HA -0.067 4.280 4.350 -0.004 0.000 0.191 57 E C 2.389 179.011 176.600 0.037 0.000 0.985 57 E CA 0.826 57.248 56.400 0.036 0.000 0.801 57 E CB -0.213 29.509 29.700 0.037 0.000 0.750 57 E HN 0.246 nan 8.360 nan 0.000 0.452 58 V N 1.514 121.457 119.914 0.048 0.000 2.343 58 V HA -0.259 3.859 4.120 -0.004 0.000 0.247 58 V C 2.345 178.456 176.094 0.027 0.000 1.051 58 V CA 1.859 64.183 62.300 0.040 0.000 1.036 58 V CB -0.687 31.163 31.823 0.045 0.000 0.654 58 V HN 0.310 nan 8.190 nan 0.000 0.451 59 A N -0.044 122.793 122.820 0.028 0.000 1.969 59 A HA -0.056 4.262 4.320 -0.004 0.000 0.218 59 A C 2.407 180.003 177.584 0.019 0.000 1.169 59 A CA 1.788 53.837 52.037 0.021 0.000 0.635 59 A CB -0.663 18.350 19.000 0.023 0.000 0.810 59 A HN 0.569 nan 8.150 nan 0.000 0.445 60 A N -0.206 122.626 122.820 0.021 0.000 1.978 60 A HA -0.134 4.184 4.320 -0.004 0.000 0.220 60 A C 1.830 179.423 177.584 0.016 0.000 1.170 60 A CA 1.546 53.594 52.037 0.018 0.000 0.636 60 A CB -0.274 18.737 19.000 0.018 0.000 0.810 60 A HN 0.327 nan 8.150 nan 0.000 0.448 61 K N -0.442 119.968 120.400 0.017 0.000 2.522 61 K HA 0.252 4.570 4.320 -0.004 0.000 0.194 61 K C -0.284 176.324 176.600 0.014 0.000 1.026 61 K CA 0.220 56.516 56.287 0.015 0.000 1.119 61 K CB -0.333 32.177 32.500 0.016 0.000 0.856 61 K HN 0.462 nan 8.250 nan 0.000 0.513 62 L N 1.606 122.837 121.223 0.014 0.000 2.342 62 L HA 0.316 4.653 4.340 -0.004 0.000 0.271 62 L C -2.002 174.875 176.870 0.012 0.000 1.008 62 L CA -2.017 52.831 54.840 0.013 0.000 0.818 62 L CB 1.940 44.006 42.059 0.012 0.000 1.296 62 L HN -0.180 nan 8.230 nan 0.000 0.427 63 P HA 0.054 nan 4.420 nan 0.000 0.218 63 P C -0.022 177.285 177.300 0.012 0.000 1.793 63 P CA -0.115 62.992 63.100 0.012 0.000 0.941 63 P CB -0.048 31.659 31.700 0.012 0.000 1.919 64 S N -1.206 114.502 115.700 0.012 0.000 2.526 64 S HA 0.441 4.908 4.470 -0.004 0.000 0.245 64 S C 1.511 176.118 174.600 0.012 0.000 1.103 64 S CA -0.147 58.060 58.200 0.012 0.000 1.095 64 S CB 0.255 63.462 63.200 0.012 0.000 0.826 64 S HN 0.169 nan 8.310 nan 0.000 0.468 65 A N 2.000 124.826 122.820 0.011 0.000 1.917 65 A HA 0.110 4.428 4.320 -0.004 0.000 0.219 65 A C 2.369 179.959 177.584 0.010 0.000 1.182 65 A CA 1.679 53.722 52.037 0.011 0.000 0.633 65 A CB -1.276 17.730 19.000 0.010 0.000 0.819 65 A HN 1.070 nan 8.150 nan 0.000 0.448 66 A N -0.800 122.026 122.820 0.010 0.000 2.172 66 A HA -0.032 4.286 4.320 -0.004 0.000 0.216 66 A C 1.061 178.652 177.584 0.010 0.000 1.154 66 A CA 1.191 53.234 52.037 0.010 0.000 0.701 66 A CB -0.449 18.557 19.000 0.010 0.000 0.789 66 A HN 0.506 nan 8.150 nan 0.000 0.465 67 N N -0.499 118.208 118.700 0.011 0.000 2.558 67 N HA 0.383 5.121 4.740 -0.004 0.000 0.242 67 N C -2.440 173.078 175.510 0.012 0.000 0.979 67 N CA -2.211 50.846 53.050 0.011 0.000 0.931 67 N CB 1.401 39.895 38.487 0.012 0.000 1.122 67 N HN -0.156 nan 8.380 nan 0.000 0.508 68 P HA -0.015 nan 4.420 nan 0.000 0.223 68 P C -0.004 177.304 177.300 0.014 0.000 1.151 68 P CA 1.046 64.154 63.100 0.013 0.000 0.787 68 P CB 0.352 32.059 31.700 0.011 0.000 0.788 69 E N -0.734 119.475 120.200 0.014 0.000 2.489 69 E HA 0.133 4.480 4.350 -0.004 0.000 0.193 69 E C 1.816 178.425 176.600 0.016 0.000 1.057 69 E CA 0.113 56.522 56.400 0.015 0.000 0.866 69 E CB -0.208 29.500 29.700 0.014 0.000 0.916 69 E HN 0.146 nan 8.360 nan 0.000 0.500 70 A N 2.729 125.558 122.820 0.016 0.000 1.884 70 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 70 A C -0.236 177.359 177.584 0.018 0.000 1.197 70 A CA 1.552 53.598 52.037 0.015 0.000 0.637 70 A CB -1.537 17.472 19.000 0.015 0.000 0.827 70 A HN 0.161 nan 8.150 nan 0.000 0.450 71 P HA -0.160 nan 4.420 nan 0.000 0.216 71 P C 0.955 178.277 177.300 0.036 0.000 1.153 71 P CA 1.687 64.807 63.100 0.032 0.000 0.858 71 P CB -0.094 31.626 31.700 0.034 0.000 0.789 72 D N -1.292 119.127 120.400 0.031 0.000 2.097 72 D HA -0.144 4.494 4.640 -0.004 0.000 0.195 72 D C 1.873 178.189 176.300 0.026 0.000 0.989 72 D CA 1.327 55.347 54.000 0.033 0.000 0.827 72 D CB -0.534 40.283 40.800 0.027 0.000 0.966 72 D HN 0.019 nan 8.370 nan 0.000 0.456 73 M N -0.558 119.052 119.600 0.017 0.000 2.117 73 M HA -0.129 4.349 4.480 -0.004 0.000 0.262 73 M C 2.276 178.573 176.300 -0.004 0.000 1.065 73 M CA 0.769 56.074 55.300 0.009 0.000 1.114 73 M CB -0.135 32.470 32.600 0.008 0.000 1.361 73 M HN -0.025 nan 8.290 nan 0.000 0.408 74 V N 0.776 120.686 119.914 -0.006 0.000 2.343 74 V HA -0.293 3.824 4.120 -0.004 0.000 0.247 74 V C 2.034 178.084 176.094 -0.073 0.000 1.051 74 V CA 2.316 64.596 62.300 -0.034 0.000 1.036 74 V CB -0.692 31.123 31.823 -0.014 0.000 0.654 74 V HN 0.482 nan 8.190 nan 0.000 0.451 75 D N 0.058 120.455 120.400 -0.005 0.000 2.104 75 D HA -0.197 4.441 4.640 -0.004 0.000 0.194 75 D C 2.340 178.640 176.300 0.000 0.000 0.994 75 D CA 1.615 55.645 54.000 0.049 0.000 0.830 75 D CB -0.132 40.750 40.800 0.136 0.000 0.959 75 D HN 0.368 nan 8.370 nan 0.000 0.452 76 R N -0.201 120.304 120.500 0.009 0.000 2.075 76 R HA -0.002 4.336 4.340 -0.004 0.000 0.232 76 R C 2.666 178.951 176.300 -0.025 0.000 1.126 76 R CA 1.089 57.196 56.100 0.011 0.000 0.963 76 R CB -0.303 30.007 30.300 0.018 0.000 0.858 76 R HN 0.312 nan 8.270 nan 0.000 0.435 77 I N 0.910 121.448 120.570 -0.053 0.000 2.179 77 I HA -0.295 3.873 4.170 -0.004 0.000 0.242 77 I C 2.172 178.215 176.117 -0.124 0.000 1.088 77 I CA 1.414 62.676 61.300 -0.063 0.000 1.357 77 I CB -0.222 37.742 38.000 -0.059 0.000 1.051 77 I HN 0.158 nan 8.210 nan 0.000 0.409 78 L N 0.032 121.085 121.223 -0.282 0.000 2.156 78 L HA -0.150 4.188 4.340 -0.004 0.000 0.208 78 L C 2.701 179.333 176.870 -0.397 0.000 1.095 78 L CA 0.901 55.433 54.840 -0.513 0.000 0.770 78 L CB -0.563 40.805 42.059 -1.152 0.000 0.914 78 L HN 0.236 nan 8.230 nan 0.000 0.439 79 R N 0.469 120.850 120.500 -0.198 0.000 2.092 79 R HA -0.169 4.168 4.340 -0.004 0.000 0.231 79 R C 2.360 178.703 176.300 0.072 0.000 1.119 79 R CA 1.095 57.255 56.100 0.100 0.000 0.970 79 R CB -0.119 30.272 30.300 0.153 0.000 0.864 79 R HN 0.262 nan 8.270 nan 0.000 0.440 80 L N 1.139 122.387 121.223 0.042 0.000 2.027 80 L HA -0.143 4.195 4.340 -0.004 0.000 0.206 80 L C 1.942 178.901 176.870 0.148 0.000 1.074 80 L CA 1.721 56.617 54.840 0.092 0.000 0.745 80 L CB -0.826 41.288 42.059 0.092 0.000 0.898 80 L HN 0.349 nan 8.230 nan 0.000 0.433 81 L N 0.285 121.565 121.223 0.095 0.000 2.083 81 L HA -0.174 4.164 4.340 -0.004 0.000 0.209 81 L C 2.859 179.813 176.870 0.141 0.000 1.083 81 L CA 1.196 56.110 54.840 0.123 0.000 0.752 81 L CB -0.811 41.271 42.059 0.038 0.000 0.899 81 L HN 0.339 nan 8.230 nan 0.000 0.433 82 A N 0.076 122.962 122.820 0.110 0.000 1.972 82 A HA -0.192 4.126 4.320 -0.004 0.000 0.219 82 A C 2.481 180.113 177.584 0.080 0.000 1.169 82 A CA 1.727 53.844 52.037 0.133 0.000 0.635 82 A CB -0.581 18.554 19.000 0.224 0.000 0.810 82 A HN 0.530 nan 8.150 nan 0.000 0.446 83 S N -2.071 113.646 115.700 0.029 0.000 2.474 83 S HA -0.085 4.382 4.470 -0.004 0.000 0.235 83 S C 1.201 175.649 174.600 -0.255 0.000 0.997 83 S CA 0.985 59.109 58.200 -0.126 0.000 0.949 83 S CB -0.566 62.508 63.200 -0.210 0.000 0.766 83 S HN 0.554 nan 8.310 nan 0.000 0.517 84 Y N 1.663 121.993 120.300 0.051 0.000 2.507 84 Y HA 0.405 4.952 4.550 -0.004 0.000 0.254 84 Y C 0.587 176.518 175.900 0.050 0.000 1.171 84 Y CA -1.054 57.075 58.100 0.049 0.000 1.238 84 Y CB -0.659 37.830 38.460 0.048 0.000 1.148 84 Y HN 0.304 nan 8.280 nan 0.000 0.525 85 N N -1.722 117.068 118.700 0.149 0.000 2.776 85 N HA -0.202 4.536 4.740 -0.004 0.000 0.250 85 N C 0.538 176.122 175.510 0.123 0.000 1.112 85 N CA 0.377 53.497 53.050 0.117 0.000 0.733 85 N CB -1.340 37.208 38.487 0.101 0.000 1.097 85 N HN 0.092 nan 8.380 nan 0.000 0.558 86 V N -0.583 119.413 119.914 0.136 0.000 2.788 86 V HA 0.021 4.139 4.120 -0.004 0.000 0.251 86 V C 1.091 177.240 176.094 0.091 0.000 1.068 86 V CA 1.565 63.931 62.300 0.111 0.000 1.090 86 V CB 0.264 32.150 31.823 0.104 0.000 0.710 86 V HN 0.390 nan 8.190 nan 0.000 0.467 87 V N -3.212 116.761 119.914 0.098 0.000 3.181 87 V HA 0.796 4.913 4.120 -0.004 0.000 0.308 87 V C -0.454 175.718 176.094 0.130 0.000 1.214 87 V CA -0.237 62.124 62.300 0.102 0.000 1.053 87 V CB 1.667 33.545 31.823 0.091 0.000 1.069 87 V HN 0.214 nan 8.190 nan 0.000 0.441 88 T N -0.906 113.731 114.554 0.139 0.000 2.928 88 T HA 0.737 5.085 4.350 -0.004 0.000 0.284 88 T C -0.400 174.406 174.700 0.176 0.000 1.008 88 T CA -0.438 61.736 62.100 0.122 0.000 1.057 88 T CB 1.318 70.228 68.868 0.072 0.000 1.018 88 T HN 1.570 nan 8.240 nan 0.000 0.493 89 C N 3.143 122.495 119.300 0.087 0.000 2.698 89 C HA 0.826 5.283 4.460 -0.004 0.000 0.309 89 C C -1.187 173.735 174.990 -0.115 0.000 1.186 89 C CA -0.810 58.174 59.018 -0.057 0.000 1.474 89 C CB 0.376 28.148 27.740 0.053 0.000 2.020 89 C HN 1.093 nan 8.230 nan 0.000 0.474 90 L N 6.252 127.346 121.223 -0.214 0.000 2.438 90 L HA 0.748 5.086 4.340 -0.004 0.000 0.270 90 L C -0.397 176.378 176.870 -0.159 0.000 0.972 90 L CA -0.398 54.360 54.840 -0.137 0.000 0.831 90 L CB 2.039 44.040 42.059 -0.097 0.000 1.273 90 L HN 0.742 nan 8.230 nan 0.000 0.405 91 V N 1.381 121.233 119.914 -0.104 0.000 2.465 91 V HA 0.574 4.691 4.120 -0.004 0.000 0.279 91 V C -0.376 175.679 176.094 -0.064 0.000 1.045 91 V CA -0.362 61.886 62.300 -0.086 0.000 0.938 91 V CB 1.412 33.202 31.823 -0.056 0.000 0.986 91 V HN 0.905 nan 8.190 nan 0.000 0.467 92 E N 3.108 123.273 120.200 -0.060 0.000 2.199 92 E HA 0.402 4.750 4.350 -0.004 0.000 0.265 92 E C -0.892 175.690 176.600 -0.030 0.000 0.882 92 E CA -0.608 55.767 56.400 -0.042 0.000 0.759 92 E CB 1.932 31.606 29.700 -0.044 0.000 1.148 92 E HN 0.958 nan 8.360 nan 0.000 0.412 93 E N 3.330 123.517 120.200 -0.023 0.000 2.134 93 E HA 0.402 4.750 4.350 -0.004 0.000 0.278 93 E C -0.164 176.428 176.600 -0.014 0.000 0.959 93 E CA -0.636 55.754 56.400 -0.016 0.000 0.783 93 E CB 1.041 30.733 29.700 -0.014 0.000 1.095 93 E HN 0.648 nan 8.360 nan 0.000 0.399 94 G N 3.078 111.871 108.800 -0.011 0.000 2.651 94 G HA2 -0.054 3.904 3.960 -0.004 0.000 0.260 94 G HA3 -0.054 3.904 3.960 -0.004 0.000 0.260 94 G C 0.590 175.486 174.900 -0.007 0.000 1.216 94 G CA -0.329 44.766 45.100 -0.009 0.000 0.913 94 G HN 0.731 nan 8.290 nan 0.000 0.535 95 K N -0.498 119.899 120.400 -0.006 0.000 2.147 95 K HA -0.125 4.192 4.320 -0.004 0.000 0.205 95 K C 1.622 178.220 176.600 -0.004 0.000 1.049 95 K CA 1.841 58.125 56.287 -0.005 0.000 0.936 95 K CB 0.030 32.528 32.500 -0.004 0.000 0.722 95 K HN 0.649 nan 8.250 nan 0.000 0.446 96 D N -1.955 118.443 120.400 -0.003 0.000 2.340 96 D HA 0.018 4.656 4.640 -0.004 0.000 0.220 96 D C 1.116 177.414 176.300 -0.003 0.000 1.039 96 D CA 0.900 54.899 54.000 -0.002 0.000 0.866 96 D CB 0.623 41.422 40.800 -0.001 0.000 0.913 96 D HN 0.415 nan 8.370 nan 0.000 0.523 97 G N 1.017 109.815 108.800 -0.004 0.000 2.232 97 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.226 97 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.226 97 G C 0.400 175.297 174.900 -0.004 0.000 0.996 97 G CA -0.110 44.987 45.100 -0.004 0.000 0.626 97 G HN 0.450 nan 8.290 nan 0.000 0.509 98 R N 1.216 121.713 120.500 -0.004 0.000 2.504 98 R HA 0.276 4.614 4.340 -0.004 0.000 0.291 98 R C -0.052 176.244 176.300 -0.007 0.000 0.974 98 R CA 0.296 56.394 56.100 -0.004 0.000 1.077 98 R CB -0.311 29.988 30.300 -0.002 0.000 0.926 98 R HN 0.424 nan 8.270 nan 0.000 0.407 99 L N 3.661 124.880 121.223 -0.007 0.000 2.309 99 L HA 0.370 4.708 4.340 -0.004 0.000 0.282 99 L C 0.318 177.180 176.870 -0.013 0.000 1.036 99 L CA -0.426 54.407 54.840 -0.012 0.000 0.806 99 L CB 1.812 43.865 42.059 -0.010 0.000 1.220 99 L HN 0.804 nan 8.230 nan 0.000 0.429 100 S N 2.239 117.924 115.700 -0.025 0.000 2.618 100 S HA 0.760 5.227 4.470 -0.004 0.000 0.277 100 S C -0.837 173.722 174.600 -0.069 0.000 1.138 100 S CA -1.178 57.004 58.200 -0.031 0.000 0.844 100 S CB 2.258 65.443 63.200 -0.025 0.000 1.127 100 S HN 0.565 nan 8.310 nan 0.000 0.474 101 R N 0.635 121.080 120.500 -0.093 0.000 2.599 101 R HA 0.756 5.094 4.340 -0.004 0.000 0.295 101 R C -0.963 175.138 176.300 -0.331 0.000 0.963 101 R CA -0.540 55.416 56.100 -0.240 0.000 0.883 101 R CB 2.220 32.375 30.300 -0.241 0.000 1.171 101 R HN 0.923 nan 8.270 nan 0.000 0.450 102 S N 1.431 116.846 115.700 -0.475 0.000 2.542 102 S HA 0.627 5.094 4.470 -0.004 0.000 0.293 102 S C -1.186 173.082 174.600 -0.553 0.000 1.089 102 S CA -0.835 57.156 58.200 -0.348 0.000 0.961 102 S CB 1.165 64.276 63.200 -0.149 0.000 1.062 102 S HN 0.464 nan 8.310 nan 0.000 0.483 103 Y N 0.101 120.409 120.300 0.013 0.000 2.499 103 Y HA 0.806 5.354 4.550 -0.004 0.000 0.347 103 Y C 0.747 176.656 175.900 0.014 0.000 0.987 103 Y CA -0.544 57.565 58.100 0.015 0.000 1.044 103 Y CB 2.483 40.955 38.460 0.019 0.000 1.245 103 Y HN 1.132 nan 8.280 nan 0.000 0.461 104 G N 0.046 108.950 108.800 0.174 0.000 2.733 104 G HA2 0.669 4.627 3.960 -0.004 0.000 0.288 104 G HA3 0.669 4.627 3.960 -0.004 0.000 0.288 104 G C -1.473 173.483 174.900 0.093 0.000 1.373 104 G CA -0.977 44.184 45.100 0.102 0.000 0.895 104 G HN 0.790 nan 8.290 nan 0.000 0.479 105 A N -0.698 122.158 122.820 0.060 0.000 2.425 105 A HA 0.739 5.057 4.320 -0.004 0.000 0.249 105 A C 0.726 178.338 177.584 0.047 0.000 1.084 105 A CA 0.581 52.647 52.037 0.047 0.000 0.781 105 A CB 0.360 19.375 19.000 0.025 0.000 1.019 105 A HN 1.855 nan 8.150 nan 0.000 0.490 106 A N 2.813 125.665 122.820 0.053 0.000 2.261 106 A HA 0.755 5.072 4.320 -0.004 0.000 0.323 106 A C -1.645 175.967 177.584 0.047 0.000 1.107 106 A CA -1.613 50.458 52.037 0.056 0.000 0.883 106 A CB 0.042 19.086 19.000 0.073 0.000 1.251 106 A HN 0.527 nan 8.150 nan 0.000 0.502 107 P HA -0.146 nan 4.420 nan 0.000 0.216 107 P C 1.471 178.823 177.300 0.086 0.000 1.153 107 P CA 1.290 64.426 63.100 0.060 0.000 0.858 107 P CB 0.100 31.850 31.700 0.083 0.000 0.789 108 V N -0.850 119.143 119.914 0.131 0.000 2.720 108 V HA -0.255 3.863 4.120 -0.004 0.000 0.256 108 V C 1.967 178.145 176.094 0.141 0.000 1.082 108 V CA 1.751 64.170 62.300 0.198 0.000 1.101 108 V CB -1.245 30.676 31.823 0.163 0.000 0.693 108 V HN 0.212 nan 8.190 nan 0.000 0.479 109 C N -0.143 119.195 119.300 0.064 0.000 2.410 109 C HA -0.155 4.302 4.460 -0.004 0.000 0.281 109 C C 2.607 177.576 174.990 -0.034 0.000 1.318 109 C CA 1.620 60.655 59.018 0.029 0.000 1.776 109 C CB -1.175 26.576 27.740 0.018 0.000 1.942 109 C HN 0.693 nan 8.230 nan 0.000 0.508 110 K N 0.097 120.413 120.400 -0.140 0.000 2.103 110 K HA -0.154 4.163 4.320 -0.004 0.000 0.207 110 K C 1.008 177.368 176.600 -0.399 0.000 1.048 110 K CA 1.690 57.772 56.287 -0.341 0.000 0.930 110 K CB -0.231 31.920 32.500 -0.581 0.000 0.716 110 K HN 0.463 nan 8.250 nan 0.000 0.444 111 F N 0.367 120.340 119.950 0.038 0.000 2.732 111 F HA 0.188 4.712 4.527 -0.004 0.000 0.303 111 F C 0.988 176.814 175.800 0.044 0.000 1.110 111 F CA 0.184 58.209 58.000 0.043 0.000 1.355 111 F CB 0.424 39.456 39.000 0.053 0.000 1.081 111 F HN -0.052 nan 8.300 nan 0.000 0.565 112 L N -0.450 120.854 121.223 0.135 0.000 3.016 112 L HA 0.239 4.576 4.340 -0.004 0.000 0.267 112 L C 0.194 177.099 176.870 0.059 0.000 1.182 112 L CA -0.007 54.896 54.840 0.104 0.000 0.997 112 L CB 0.199 42.316 42.059 0.096 0.000 1.354 112 L HN 0.041 nan 8.230 nan 0.000 0.569 113 T N -3.828 110.744 114.554 0.031 0.000 2.903 113 T HA 0.510 4.858 4.350 -0.004 0.000 0.299 113 T C -2.928 171.773 174.700 0.001 0.000 1.093 113 T CA -2.263 59.843 62.100 0.011 0.000 1.002 113 T CB 1.887 70.751 68.868 -0.007 0.000 1.127 113 T HN -0.320 nan 8.240 nan 0.000 0.488 114 P HA 0.088 nan 4.420 nan 0.000 0.258 114 P C -0.208 177.081 177.300 -0.019 0.000 1.172 114 P CA 0.086 63.185 63.100 -0.001 0.000 0.762 114 P CB 0.203 31.903 31.700 0.001 0.000 0.764 115 N N 3.027 121.716 118.700 -0.017 0.000 2.593 115 N HA 0.037 4.775 4.740 -0.004 0.000 0.304 115 N C 1.218 176.711 175.510 -0.028 0.000 1.296 115 N CA -0.424 52.605 53.050 -0.036 0.000 0.950 115 N CB -0.122 38.348 38.487 -0.029 0.000 1.127 115 N HN 0.371 nan 8.380 nan 0.000 0.587 116 E N -0.872 119.308 120.200 -0.033 0.000 2.219 116 E HA -0.241 4.106 4.350 -0.004 0.000 0.198 116 E C -0.416 176.172 176.600 -0.021 0.000 0.998 116 E CA 1.540 57.923 56.400 -0.028 0.000 0.818 116 E CB -0.447 29.234 29.700 -0.032 0.000 0.741 116 E HN 0.598 nan 8.360 nan 0.000 0.477 117 D N 0.151 120.540 120.400 -0.019 0.000 2.368 117 D HA 0.161 4.799 4.640 -0.004 0.000 0.218 117 D C 0.754 177.051 176.300 -0.004 0.000 1.112 117 D CA 0.595 54.587 54.000 -0.014 0.000 0.834 117 D CB 0.727 41.513 40.800 -0.023 0.000 0.953 117 D HN 0.400 nan 8.370 nan 0.000 0.505 118 G N 1.290 110.088 108.800 -0.003 0.000 2.160 118 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.251 118 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.251 118 G C 0.413 175.319 174.900 0.011 0.000 1.008 118 G CA 0.709 45.811 45.100 0.004 0.000 0.724 118 G HN 0.424 nan 8.290 nan 0.000 0.514 119 V N -3.199 116.722 119.914 0.011 0.000 3.040 119 V HA 1.024 5.142 4.120 -0.004 0.000 0.312 119 V C -0.005 176.115 176.094 0.043 0.000 1.115 119 V CA 0.266 62.580 62.300 0.024 0.000 0.998 119 V CB 1.901 33.733 31.823 0.017 0.000 1.042 119 V HN 1.923 nan 8.190 nan 0.000 0.433 120 S N 2.300 118.040 115.700 0.066 0.000 2.703 120 S HA 0.516 4.984 4.470 -0.004 0.000 0.273 120 S C 0.075 174.748 174.600 0.122 0.000 1.178 120 S CA -0.704 57.561 58.200 0.109 0.000 0.838 120 S CB 1.509 64.766 63.200 0.095 0.000 1.178 120 S HN 0.705 nan 8.310 nan 0.000 0.494 121 M N 1.112 120.806 119.600 0.157 0.000 2.618 121 M HA 0.299 4.776 4.480 -0.004 0.000 0.240 121 M C 1.996 178.371 176.300 0.124 0.000 1.123 121 M CA 0.828 56.222 55.300 0.156 0.000 1.060 121 M CB -1.774 30.928 32.600 0.170 0.000 1.535 121 M HN 0.858 nan 8.290 nan 0.000 0.507 122 A N 0.703 123.584 122.820 0.102 0.000 1.902 122 A HA -0.038 4.279 4.320 -0.004 0.000 0.217 122 A C 2.436 180.063 177.584 0.071 0.000 1.181 122 A CA 1.972 54.058 52.037 0.081 0.000 0.623 122 A CB -0.700 18.339 19.000 0.065 0.000 0.818 122 A HN 0.460 nan 8.150 nan 0.000 0.443 123 A N -0.357 122.501 122.820 0.063 0.000 1.940 123 A HA -0.083 4.234 4.320 -0.004 0.000 0.219 123 A C 2.130 179.740 177.584 0.043 0.000 1.176 123 A CA 1.563 53.625 52.037 0.042 0.000 0.631 123 A CB -0.575 18.442 19.000 0.027 0.000 0.814 123 A HN 0.495 nan 8.150 nan 0.000 0.446 124 L N -1.191 120.075 121.223 0.071 0.000 2.217 124 L HA -0.130 4.208 4.340 -0.004 0.000 0.211 124 L C 3.010 179.933 176.870 0.090 0.000 1.107 124 L CA 0.793 55.679 54.840 0.077 0.000 0.783 124 L CB -0.434 41.697 42.059 0.121 0.000 0.919 124 L HN 0.452 nan 8.230 nan 0.000 0.442 125 A N 0.084 122.959 122.820 0.091 0.000 1.929 125 A HA -0.098 4.220 4.320 -0.004 0.000 0.216 125 A C 2.194 179.832 177.584 0.089 0.000 1.176 125 A CA 1.064 53.155 52.037 0.089 0.000 0.628 125 A CB -0.468 18.580 19.000 0.079 0.000 0.816 125 A HN 0.345 nan 8.150 nan 0.000 0.444 126 L N -1.154 120.117 121.223 0.081 0.000 2.156 126 L HA -0.115 4.222 4.340 -0.004 0.000 0.208 126 L C 2.748 179.691 176.870 0.121 0.000 1.095 126 L CA 1.370 56.263 54.840 0.088 0.000 0.770 126 L CB -0.424 41.675 42.059 0.067 0.000 0.914 126 L HN 0.571 nan 8.230 nan 0.000 0.439 127 M N 0.098 119.764 119.600 0.109 0.000 2.081 127 M HA -0.153 4.325 4.480 -0.004 0.000 0.261 127 M C 1.985 178.425 176.300 0.234 0.000 1.075 127 M CA 1.704 57.099 55.300 0.158 0.000 1.133 127 M CB -0.156 32.473 32.600 0.049 0.000 1.330 127 M HN 0.214 nan 8.290 nan 0.000 0.414 128 N N 0.614 119.424 118.700 0.185 0.000 2.205 128 N HA -0.180 4.557 4.740 -0.004 0.000 0.186 128 N C 1.056 176.698 175.510 0.220 0.000 1.015 128 N CA 1.298 54.480 53.050 0.220 0.000 0.862 128 N CB -0.296 38.306 38.487 0.191 0.000 0.986 128 N HN 0.485 nan 8.380 nan 0.000 0.429 129 Q N 0.474 120.374 119.800 0.168 0.000 2.220 129 Q HA 0.150 4.488 4.340 -0.004 0.000 0.205 129 Q C -0.427 175.661 176.000 0.147 0.000 0.865 129 Q CA -0.083 55.802 55.803 0.137 0.000 0.960 129 Q CB 0.267 29.059 28.738 0.090 0.000 1.097 129 Q HN 0.248 nan 8.270 nan 0.000 0.493 130 D N 0.257 120.771 120.400 0.189 0.000 2.372 130 D HA -0.040 4.597 4.640 -0.004 0.000 0.243 130 D C 0.768 177.150 176.300 0.137 0.000 1.121 130 D CA 0.093 54.210 54.000 0.196 0.000 0.898 130 D CB 1.024 42.030 40.800 0.344 0.000 1.202 130 D HN 0.032 nan 8.370 nan 0.000 0.428 131 K N 2.192 122.663 120.400 0.117 0.000 2.074 131 K HA -0.149 4.169 4.320 -0.004 0.000 0.209 131 K C 1.853 178.489 176.600 0.061 0.000 1.048 131 K CA 1.119 57.468 56.287 0.104 0.000 0.926 131 K CB -0.013 32.549 32.500 0.102 0.000 0.713 131 K HN 0.332 nan 8.250 nan 0.000 0.444 132 V N 1.671 121.553 119.914 -0.054 0.000 2.282 132 V HA -0.286 3.831 4.120 -0.004 0.000 0.249 132 V C 2.273 178.247 176.094 -0.201 0.000 1.057 132 V CA 1.858 64.008 62.300 -0.251 0.000 1.032 132 V CB -0.349 30.987 31.823 -0.812 0.000 0.645 132 V HN 0.365 nan 8.190 nan 0.000 0.447 133 L N -1.328 119.777 121.223 -0.198 0.000 2.240 133 L HA -0.061 4.277 4.340 -0.004 0.000 0.211 133 L C 2.465 179.443 176.870 0.180 0.000 1.106 133 L CA 0.669 55.461 54.840 -0.079 0.000 0.793 133 L CB -0.414 41.590 42.059 -0.091 0.000 0.927 133 L HN 0.302 nan 8.230 nan 0.000 0.446 134 M N -0.381 119.338 119.600 0.199 0.000 2.296 134 M HA -0.180 4.298 4.480 -0.004 0.000 0.265 134 M C 2.037 178.385 176.300 0.079 0.000 1.064 134 M CA 1.269 56.733 55.300 0.273 0.000 1.109 134 M CB -0.857 31.851 32.600 0.180 0.000 1.396 134 M HN 0.151 nan 8.290 nan 0.000 0.430 135 E N 0.562 120.829 120.200 0.113 0.000 2.118 135 E HA -0.119 4.229 4.350 -0.004 0.000 0.195 135 E C 1.927 178.567 176.600 0.068 0.000 0.992 135 E CA 1.648 58.140 56.400 0.153 0.000 0.804 135 E CB -0.012 29.727 29.700 0.064 0.000 0.741 135 E HN 0.353 nan 8.360 nan 0.000 0.458 136 S N -0.378 115.321 115.700 -0.002 0.000 2.383 136 S HA -0.177 4.291 4.470 -0.004 0.000 0.229 136 S C 1.416 175.881 174.600 -0.225 0.000 1.030 136 S CA 1.352 59.501 58.200 -0.085 0.000 1.002 136 S CB -0.557 62.596 63.200 -0.078 0.000 0.829 136 S HN 0.489 nan 8.310 nan 0.000 0.467 137 W N 0.488 121.664 121.300 -0.206 0.000 2.364 137 W HA -0.080 4.578 4.660 -0.005 0.000 0.281 137 W C 1.354 177.684 176.519 -0.315 0.000 1.219 137 W CA 0.201 57.364 57.345 -0.303 0.000 1.220 137 W CB -0.615 28.604 29.460 -0.402 0.000 1.127 137 W HN 0.341 nan 8.180 nan 0.000 0.556 138 Y N -2.166 118.164 120.300 0.051 0.000 2.578 138 Y HA -0.060 4.488 4.550 -0.003 0.000 0.297 138 Y C 0.785 176.352 175.900 -0.556 0.000 1.176 138 Y CA 0.341 58.288 58.100 -0.255 0.000 1.315 138 Y CB -1.156 37.067 38.460 -0.396 0.000 1.031 138 Y HN 0.095 nan 8.280 nan 0.000 0.524 139 Y N -2.741 117.577 120.300 0.029 0.000 2.563 139 Y HA 0.155 4.702 4.550 -0.004 0.000 0.250 139 Y C 1.626 177.497 175.900 -0.049 0.000 1.126 139 Y CA -0.678 57.408 58.100 -0.024 0.000 1.231 139 Y CB 0.091 38.504 38.460 -0.077 0.000 1.288 139 Y HN 0.037 nan 8.280 nan 0.000 0.537 140 L N 1.936 123.188 121.223 0.048 0.000 2.017 140 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 140 L C 2.322 179.205 176.870 0.022 0.000 1.073 140 L CA 2.064 56.910 54.840 0.010 0.000 0.745 140 L CB -0.616 41.468 42.059 0.042 0.000 0.894 140 L HN 0.242 nan 8.230 nan 0.000 0.432 141 K N -1.459 118.956 120.400 0.025 0.000 2.063 141 K HA -0.209 4.108 4.320 -0.004 0.000 0.208 141 K C 1.634 178.244 176.600 0.016 0.000 1.048 141 K CA 1.791 58.086 56.287 0.013 0.000 0.928 141 K CB -0.839 31.662 32.500 0.002 0.000 0.713 141 K HN 0.264 nan 8.250 nan 0.000 0.442 142 D N 1.557 121.978 120.400 0.034 0.000 2.117 142 D HA -0.108 4.530 4.640 -0.004 0.000 0.197 142 D C 2.074 178.393 176.300 0.032 0.000 0.987 142 D CA 1.687 55.715 54.000 0.047 0.000 0.829 142 D CB -0.301 40.563 40.800 0.107 0.000 0.961 142 D HN 0.426 nan 8.370 nan 0.000 0.460 143 A N 0.455 123.292 122.820 0.027 0.000 1.933 143 A HA -0.121 4.197 4.320 -0.004 0.000 0.218 143 A C 2.471 180.053 177.584 -0.003 0.000 1.175 143 A CA 1.068 53.107 52.037 0.004 0.000 0.628 143 A CB -0.666 18.324 19.000 -0.016 0.000 0.814 143 A HN 0.152 nan 8.150 nan 0.000 0.444 144 V N 0.085 119.998 119.914 -0.001 0.000 2.427 144 V HA -0.222 3.895 4.120 -0.004 0.000 0.248 144 V C 2.482 178.575 176.094 -0.002 0.000 1.051 144 V CA 1.863 64.161 62.300 -0.004 0.000 1.048 144 V CB -0.621 31.200 31.823 -0.002 0.000 0.666 144 V HN 0.561 nan 8.190 nan 0.000 0.456 145 L N -0.488 120.736 121.223 0.002 0.000 2.162 145 L HA -0.022 4.315 4.340 -0.004 0.000 0.205 145 L C 2.042 178.913 176.870 0.001 0.000 1.086 145 L CA 1.184 56.025 54.840 0.001 0.000 0.778 145 L CB -0.500 41.560 42.059 0.002 0.000 0.928 145 L HN 0.344 nan 8.230 nan 0.000 0.446 146 D N -0.525 119.877 120.400 0.003 0.000 2.338 146 D HA 0.206 4.844 4.640 -0.004 0.000 0.208 146 D C 1.122 177.421 176.300 -0.001 0.000 0.997 146 D CA 1.037 55.038 54.000 0.002 0.000 0.880 146 D CB 0.539 41.341 40.800 0.004 0.000 0.980 146 D HN 0.269 nan 8.370 nan 0.000 0.509 147 G N -0.222 108.576 108.800 -0.003 0.000 2.661 147 G HA2 0.394 4.351 3.960 -0.004 0.000 0.685 147 G HA3 0.394 4.351 3.960 -0.004 0.000 0.685 147 G C 0.279 175.175 174.900 -0.007 0.000 1.298 147 G CA -0.418 44.679 45.100 -0.005 0.000 0.855 147 G HN 0.903 nan 8.290 nan 0.000 0.560 148 G N -1.644 107.151 108.800 -0.008 0.000 2.610 148 G HA2 0.343 4.301 3.960 -0.004 0.000 0.304 148 G HA3 0.343 4.301 3.960 -0.004 0.000 0.304 148 G C -0.437 174.450 174.900 -0.023 0.000 1.309 148 G CA 0.011 45.105 45.100 -0.010 0.000 0.906 148 G HN 1.767 nan 8.290 nan 0.000 0.521 149 I N 1.257 121.810 120.570 -0.027 0.000 2.404 149 I HA 0.351 4.519 4.170 -0.004 0.000 0.293 149 I C -1.474 174.616 176.117 -0.044 0.000 0.992 149 I CA -2.287 58.987 61.300 -0.043 0.000 1.149 149 I CB 2.453 40.432 38.000 -0.035 0.000 1.315 149 I HN 0.289 nan 8.210 nan 0.000 0.446 150 P HA -0.205 nan 4.420 nan 0.000 0.215 150 P C 1.634 178.894 177.300 -0.067 0.000 1.157 150 P CA 1.398 64.469 63.100 -0.048 0.000 0.874 150 P CB 0.127 31.757 31.700 -0.118 0.000 0.790 151 F N 0.722 120.588 119.950 -0.141 0.000 2.095 151 F HA -0.257 4.268 4.527 -0.003 0.000 0.298 151 F C 1.717 177.467 175.800 -0.083 0.000 1.104 151 F CA 1.758 59.718 58.000 -0.068 0.000 1.232 151 F CB -0.796 38.154 39.000 -0.083 0.000 0.987 151 F HN -0.152 nan 8.300 nan 0.000 0.475 152 N N 0.486 119.250 118.700 0.107 0.000 2.120 152 N HA -0.165 4.573 4.740 -0.004 0.000 0.188 152 N C 1.594 176.994 175.510 -0.183 0.000 1.024 152 N CA 1.562 54.623 53.050 0.018 0.000 0.852 152 N CB -0.319 38.190 38.487 0.037 0.000 1.003 152 N HN 0.294 nan 8.380 nan 0.000 0.424 153 K N 0.074 120.318 120.400 -0.261 0.000 2.147 153 K HA 0.004 4.321 4.320 -0.004 0.000 0.205 153 K C 1.803 177.926 176.600 -0.794 0.000 1.049 153 K CA 1.214 57.259 56.287 -0.404 0.000 0.936 153 K CB -0.051 32.257 32.500 -0.319 0.000 0.722 153 K HN 0.203 nan 8.250 nan 0.000 0.446 154 A N -0.264 121.953 122.820 -1.005 0.000 1.943 154 A HA -0.025 4.293 4.320 -0.004 0.000 0.213 154 A C 1.283 178.254 177.584 -1.022 0.000 1.181 154 A CA 0.810 52.080 52.037 -1.278 0.000 0.653 154 A CB -0.134 18.151 19.000 -1.190 0.000 0.833 154 A HN 0.256 nan 8.150 nan 0.000 0.451 155 Y N -1.222 118.686 120.300 -0.655 0.000 2.444 155 Y HA 0.372 4.920 4.550 -0.003 0.000 0.249 155 Y C 1.757 177.520 175.900 -0.228 0.000 1.134 155 Y CA 0.030 57.838 58.100 -0.486 0.000 1.261 155 Y CB 0.397 38.404 38.460 -0.756 0.000 1.143 155 Y HN 0.402 nan 8.280 nan 0.000 0.523 156 G N 1.434 110.176 108.800 -0.097 0.000 2.153 156 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.252 156 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.252 156 G C 0.088 175.013 174.900 0.041 0.000 0.994 156 G CA 0.764 45.843 45.100 -0.034 0.000 0.698 156 G HN 0.403 nan 8.290 nan 0.000 0.521 157 M N -2.021 117.638 119.600 0.098 0.000 2.833 157 M HA 0.676 5.154 4.480 -0.004 0.000 0.270 157 M C 0.131 176.557 176.300 0.211 0.000 1.209 157 M CA -0.359 55.024 55.300 0.138 0.000 0.826 157 M CB 0.997 33.692 32.600 0.158 0.000 1.657 157 M HN 0.879 nan 8.290 nan 0.000 0.492 158 S N 1.069 116.847 115.700 0.129 0.000 2.608 158 S HA 0.607 5.074 4.470 -0.004 0.000 0.261 158 S C 1.089 175.599 174.600 -0.150 0.000 1.314 158 S CA 0.007 58.222 58.200 0.024 0.000 0.992 158 S CB 1.205 64.400 63.200 -0.008 0.000 0.935 158 S HN 1.075 nan 8.310 nan 0.000 0.564 159 A N 1.202 123.590 122.820 -0.720 0.000 1.865 159 A HA 0.031 4.348 4.320 -0.004 0.000 0.217 159 A C 1.775 178.668 177.584 -1.152 0.000 1.191 159 A CA 1.544 52.710 52.037 -1.453 0.000 0.623 159 A CB -1.264 16.719 19.000 -1.696 0.000 0.826 159 A HN 0.816 nan 8.150 nan 0.000 0.444 160 F N 0.329 119.856 119.950 -0.705 0.000 2.234 160 F HA -0.065 4.460 4.527 -0.004 0.000 0.299 160 F C 2.367 177.983 175.800 -0.306 0.000 1.087 160 F CA 1.309 58.926 58.000 -0.638 0.000 1.340 160 F CB -0.642 38.208 39.000 -0.250 0.000 1.031 160 F HN 0.339 nan 8.300 nan 0.000 0.500 161 E N -1.136 119.050 120.200 -0.022 0.000 2.106 161 E HA -0.245 4.102 4.350 -0.004 0.000 0.192 161 E C 1.950 178.524 176.600 -0.043 0.000 0.984 161 E CA 1.177 57.580 56.400 0.005 0.000 0.806 161 E CB -0.462 29.273 29.700 0.058 0.000 0.750 161 E HN 0.475 nan 8.360 nan 0.000 0.458 162 Y N 1.410 121.653 120.300 -0.096 0.000 2.181 162 Y HA -0.251 4.297 4.550 -0.004 0.000 0.288 162 Y C 1.926 177.847 175.900 0.035 0.000 1.146 162 Y CA 1.927 60.014 58.100 -0.021 0.000 1.164 162 Y CB -0.275 38.221 38.460 0.060 0.000 0.982 162 Y HN 0.165 nan 8.280 nan 0.000 0.515 163 H N -1.757 117.241 119.070 -0.120 0.000 2.390 163 H HA -0.160 4.394 4.556 -0.004 0.000 0.298 163 H C 2.265 177.388 175.328 -0.341 0.000 1.106 163 H CA 0.453 56.429 56.048 -0.119 0.000 1.297 163 H CB -0.470 29.308 29.762 0.025 0.000 1.375 163 H HN 0.497 nan 8.280 nan 0.000 0.509 164 G N 0.041 108.543 108.800 -0.497 0.000 2.559 164 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.216 164 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.216 164 G C 1.708 176.398 174.900 -0.349 0.000 1.126 164 G CA 1.317 45.984 45.100 -0.721 0.000 0.778 164 G HN 0.522 nan 8.290 nan 0.000 0.543 165 T N -4.109 110.234 114.554 -0.351 0.000 2.990 165 T HA 0.147 4.495 4.350 -0.004 0.000 0.250 165 T C 0.328 174.836 174.700 -0.320 0.000 1.041 165 T CA 0.224 62.142 62.100 -0.305 0.000 1.010 165 T CB 0.579 69.265 68.868 -0.304 0.000 1.003 165 T HN -0.001 nan 8.240 nan 0.000 0.499 166 D N 2.011 122.174 120.400 -0.395 0.000 2.438 166 D HA 0.389 5.027 4.640 -0.004 0.000 0.257 166 D C -2.076 174.186 176.300 -0.065 0.000 1.148 166 D CA -2.386 51.474 54.000 -0.233 0.000 0.902 166 D CB 1.979 42.589 40.800 -0.316 0.000 1.062 166 D HN -0.026 nan 8.370 nan 0.000 0.518 167 P HA -0.165 nan 4.420 nan 0.000 0.215 167 P C 1.459 178.773 177.300 0.023 0.000 1.157 167 P CA 0.982 64.080 63.100 -0.003 0.000 0.874 167 P CB 0.342 32.041 31.700 -0.002 0.000 0.790 168 R N -1.219 119.312 120.500 0.052 0.000 2.082 168 R HA -0.178 4.160 4.340 -0.004 0.000 0.234 168 R C 2.206 178.567 176.300 0.101 0.000 1.136 168 R CA 1.698 57.844 56.100 0.077 0.000 0.935 168 R CB -1.095 29.268 30.300 0.106 0.000 0.842 168 R HN 0.093 nan 8.270 nan 0.000 0.430 169 F N 2.095 122.060 119.950 0.024 0.000 2.186 169 F HA -0.157 4.368 4.527 -0.004 0.000 0.299 169 F C 2.028 177.814 175.800 -0.023 0.000 1.090 169 F CA 1.844 59.862 58.000 0.031 0.000 1.307 169 F CB -0.605 38.454 39.000 0.098 0.000 1.019 169 F HN 0.163 nan 8.300 nan 0.000 0.489 170 N N 0.464 119.107 118.700 -0.095 0.000 2.094 170 N HA -0.231 4.507 4.740 -0.004 0.000 0.191 170 N C 1.942 177.372 175.510 -0.133 0.000 1.023 170 N CA 1.923 54.887 53.050 -0.143 0.000 0.857 170 N CB -0.175 38.321 38.487 0.015 0.000 1.013 170 N HN 0.278 nan 8.380 nan 0.000 0.426 171 R N -0.461 119.987 120.500 -0.087 0.000 2.092 171 R HA -0.013 4.325 4.340 -0.004 0.000 0.231 171 R C 2.120 178.351 176.300 -0.116 0.000 1.119 171 R CA 1.213 57.276 56.100 -0.062 0.000 0.970 171 R CB -0.447 29.838 30.300 -0.026 0.000 0.864 171 R HN 0.132 nan 8.270 nan 0.000 0.440 172 V N 0.912 120.707 119.914 -0.198 0.000 2.343 172 V HA -0.249 3.868 4.120 -0.004 0.000 0.247 172 V C 1.945 177.849 176.094 -0.317 0.000 1.051 172 V CA 1.739 63.904 62.300 -0.224 0.000 1.036 172 V CB -0.544 31.155 31.823 -0.207 0.000 0.654 172 V HN 0.196 nan 8.190 nan 0.000 0.451 173 F N 1.767 121.296 119.950 -0.701 0.000 2.084 173 F HA -0.166 4.359 4.527 -0.004 0.000 0.296 173 F C 2.369 178.039 175.800 -0.216 0.000 1.111 173 F CA 1.981 59.644 58.000 -0.561 0.000 1.224 173 F CB -0.359 38.138 39.000 -0.837 0.000 0.991 173 F HN 0.178 nan 8.300 nan 0.000 0.471 174 N N 0.557 119.235 118.700 -0.036 0.000 2.120 174 N HA -0.206 4.532 4.740 -0.004 0.000 0.188 174 N C 1.807 177.275 175.510 -0.070 0.000 1.024 174 N CA 1.529 54.578 53.050 -0.002 0.000 0.852 174 N CB -0.610 37.919 38.487 0.070 0.000 1.003 174 N HN 0.375 nan 8.380 nan 0.000 0.424 175 E N 0.448 120.602 120.200 -0.077 0.000 2.072 175 E HA -0.035 4.313 4.350 -0.004 0.000 0.191 175 E C 1.939 178.503 176.600 -0.060 0.000 0.985 175 E CA 1.341 57.713 56.400 -0.046 0.000 0.801 175 E CB -0.753 28.925 29.700 -0.036 0.000 0.750 175 E HN 0.345 nan 8.360 nan 0.000 0.452 176 G N 0.524 109.247 108.800 -0.129 0.000 2.459 176 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.217 176 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.217 176 G C 1.483 176.345 174.900 -0.062 0.000 1.183 176 G CA 1.331 46.368 45.100 -0.105 0.000 0.776 176 G HN 0.182 nan 8.290 nan 0.000 0.552 177 M N 0.592 120.088 119.600 -0.174 0.000 2.086 177 M HA 0.005 4.482 4.480 -0.004 0.000 0.261 177 M C 2.336 178.661 176.300 0.042 0.000 1.067 177 M CA 1.349 56.627 55.300 -0.035 0.000 1.116 177 M CB -1.061 31.471 32.600 -0.114 0.000 1.348 177 M HN 0.309 nan 8.290 nan 0.000 0.407 178 K N 0.351 120.756 120.400 0.008 0.000 2.063 178 K HA -0.167 4.151 4.320 -0.004 0.000 0.208 178 K C 1.767 178.379 176.600 0.019 0.000 1.048 178 K CA 1.364 57.663 56.287 0.020 0.000 0.928 178 K CB -0.076 32.441 32.500 0.028 0.000 0.713 178 K HN 0.403 nan 8.250 nan 0.000 0.442 179 N N -0.008 118.712 118.700 0.034 0.000 2.084 179 N HA -0.221 4.516 4.740 -0.004 0.000 0.190 179 N C 1.964 177.498 175.510 0.041 0.000 1.030 179 N CA 1.144 54.217 53.050 0.039 0.000 0.849 179 N CB -0.380 38.140 38.487 0.056 0.000 1.012 179 N HN 0.391 nan 8.380 nan 0.000 0.423 180 H N 1.192 120.252 119.070 -0.017 0.000 2.352 180 H HA -0.021 4.532 4.556 -0.004 0.000 0.299 180 H C 1.829 177.070 175.328 -0.146 0.000 1.097 180 H CA 1.395 57.406 56.048 -0.062 0.000 1.311 180 H CB 0.221 29.959 29.762 -0.039 0.000 1.377 180 H HN 0.086 nan 8.280 nan 0.000 0.504 181 S N 0.675 116.337 115.700 -0.062 0.000 2.348 181 S HA -0.107 4.361 4.470 -0.004 0.000 0.221 181 S C 2.425 176.920 174.600 -0.174 0.000 1.033 181 S CA 1.171 59.284 58.200 -0.144 0.000 1.010 181 S CB -0.255 62.904 63.200 -0.069 0.000 0.891 181 S HN 0.369 nan 8.310 nan 0.000 0.442 182 I N 1.147 121.646 120.570 -0.118 0.000 2.315 182 I HA -0.224 3.944 4.170 -0.004 0.000 0.251 182 I C 1.935 177.970 176.117 -0.137 0.000 1.125 182 I CA 1.255 62.488 61.300 -0.112 0.000 1.392 182 I CB -0.388 37.573 38.000 -0.065 0.000 1.065 182 I HN 0.286 nan 8.210 nan 0.000 0.424 183 I N 0.028 120.502 120.570 -0.161 0.000 2.277 183 I HA -0.232 3.935 4.170 -0.004 0.000 0.243 183 I C 2.349 178.317 176.117 -0.248 0.000 1.094 183 I CA 0.920 62.117 61.300 -0.173 0.000 1.393 183 I CB -0.145 37.773 38.000 -0.138 0.000 1.078 183 I HN 0.101 nan 8.210 nan 0.000 0.417 184 I N 0.700 121.056 120.570 -0.358 0.000 2.252 184 I HA -0.207 3.960 4.170 -0.004 0.000 0.245 184 I C 2.562 178.517 176.117 -0.270 0.000 1.102 184 I CA 1.694 62.776 61.300 -0.363 0.000 1.385 184 I CB -1.585 36.107 38.000 -0.513 0.000 1.064 184 I HN 0.231 nan 8.210 nan 0.000 0.414 185 T N 0.729 115.141 114.554 -0.236 0.000 2.833 185 T HA -0.217 4.130 4.350 -0.004 0.000 0.269 185 T C 1.949 176.548 174.700 -0.169 0.000 1.054 185 T CA 1.387 63.375 62.100 -0.186 0.000 1.135 185 T CB -0.118 68.642 68.868 -0.179 0.000 0.869 185 T HN 0.297 nan 8.240 nan 0.000 0.466 186 K N 1.004 121.297 120.400 -0.178 0.000 2.009 186 K HA -0.130 4.188 4.320 -0.004 0.000 0.210 186 K C 2.311 178.800 176.600 -0.186 0.000 1.049 186 K CA 1.148 57.336 56.287 -0.165 0.000 0.929 186 K CB 0.036 32.441 32.500 -0.158 0.000 0.714 186 K HN -0.006 nan 8.250 nan 0.000 0.440 187 K N 0.823 121.079 120.400 -0.239 0.000 2.097 187 K HA -0.152 4.166 4.320 -0.004 0.000 0.206 187 K C 2.127 178.613 176.600 -0.190 0.000 1.049 187 K CA 0.821 56.950 56.287 -0.264 0.000 0.933 187 K CB -0.476 31.801 32.500 -0.371 0.000 0.717 187 K HN 0.177 nan 8.250 nan 0.000 0.442 188 L N 1.490 122.614 121.223 -0.165 0.000 1.990 188 L HA -0.153 4.184 4.340 -0.004 0.000 0.213 188 L C 1.969 178.831 176.870 -0.014 0.000 1.072 188 L CA 1.594 56.381 54.840 -0.089 0.000 0.755 188 L CB -0.613 41.412 42.059 -0.056 0.000 0.889 188 L HN 0.088 nan 8.230 nan 0.000 0.432 189 L N -0.674 120.517 121.223 -0.054 0.000 2.549 189 L HA -0.155 4.183 4.340 -0.004 0.000 0.230 189 L C 1.975 178.766 176.870 -0.131 0.000 1.162 189 L CA 0.872 55.646 54.840 -0.110 0.000 0.834 189 L CB -0.532 41.337 42.059 -0.316 0.000 0.947 189 L HN 0.477 nan 8.230 nan 0.000 0.452 190 E N -0.723 119.409 120.200 -0.113 0.000 2.372 190 E HA 0.073 4.421 4.350 -0.004 0.000 0.201 190 E C 1.789 178.309 176.600 -0.133 0.000 0.938 190 E CA 0.217 56.567 56.400 -0.082 0.000 0.944 190 E CB 0.376 30.025 29.700 -0.085 0.000 0.937 190 E HN 0.435 nan 8.360 nan 0.000 0.495 191 L N -0.250 120.870 121.223 -0.171 0.000 2.638 191 L HA 0.241 4.579 4.340 -0.004 0.000 0.232 191 L C -0.107 176.606 176.870 -0.261 0.000 1.099 191 L CA -0.109 54.614 54.840 -0.194 0.000 0.883 191 L CB 0.532 42.514 42.059 -0.128 0.000 1.136 191 L HN 0.076 nan 8.230 nan 0.000 0.492 192 Y N 0.002 120.043 120.300 -0.431 0.000 2.350 192 Y HA 0.396 4.944 4.550 -0.004 0.000 0.338 192 Y C 0.217 175.859 175.900 -0.429 0.000 0.961 192 Y CA -0.927 56.929 58.100 -0.407 0.000 1.100 192 Y CB 0.841 39.141 38.460 -0.267 0.000 1.179 192 Y HN 0.023 nan 8.280 nan 0.000 0.454 193 H N 4.031 122.684 119.070 -0.695 0.000 2.467 193 H HA 0.282 4.835 4.556 -0.004 0.000 0.275 193 H C 1.146 176.009 175.328 -0.774 0.000 1.131 193 H CA 0.332 56.083 56.048 -0.495 0.000 0.989 193 H CB 0.515 30.131 29.762 -0.242 0.000 1.696 193 H HN 0.942 nan 8.280 nan 0.000 0.574 194 G N -0.415 107.481 108.800 -1.507 0.000 2.985 194 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.209 194 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.209 194 G C 0.428 174.920 174.900 -0.680 0.000 1.165 194 G CA -0.070 44.381 45.100 -1.083 0.000 0.776 194 G HN 0.135 nan 8.290 nan 0.000 0.541 195 F N 0.928 120.709 119.950 -0.282 0.000 2.664 195 F HA 0.343 4.868 4.527 -0.004 0.000 0.303 195 F C 1.059 176.437 175.800 -0.703 0.000 1.092 195 F CA -1.096 56.676 58.000 -0.380 0.000 1.305 195 F CB 0.205 39.005 39.000 -0.333 0.000 1.054 195 F HN 0.066 nan 8.300 nan 0.000 0.565 196 E N -0.132 119.821 120.200 -0.412 0.000 2.373 196 E HA 0.380 4.728 4.350 -0.004 0.000 0.263 196 E C 1.194 177.684 176.600 -0.184 0.000 1.073 196 E CA 0.301 56.509 56.400 -0.320 0.000 0.894 196 E CB 0.508 30.135 29.700 -0.123 0.000 1.008 196 E HN 0.290 nan 8.360 nan 0.000 0.420 197 G N 2.054 110.786 108.800 -0.113 0.000 2.258 197 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.274 197 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.274 197 G C -0.030 174.831 174.900 -0.066 0.000 1.021 197 G CA 0.097 45.157 45.100 -0.067 0.000 0.798 197 G HN 0.333 nan 8.290 nan 0.000 0.507 198 L N -0.768 120.403 121.223 -0.087 0.000 2.379 198 L HA 0.642 4.979 4.340 -0.004 0.000 0.269 198 L C 1.540 178.396 176.870 -0.022 0.000 1.084 198 L CA 0.268 55.077 54.840 -0.051 0.000 0.802 198 L CB 1.439 43.467 42.059 -0.052 0.000 1.175 198 L HN 0.206 nan 8.230 nan 0.000 0.448 199 G N 0.812 109.607 108.800 -0.009 0.000 2.534 199 G HA2 0.077 4.035 3.960 -0.004 0.000 0.224 199 G HA3 0.077 4.035 3.960 -0.004 0.000 0.224 199 G C -0.157 174.742 174.900 -0.002 0.000 1.822 199 G CA 0.096 45.194 45.100 -0.004 0.000 0.805 199 G HN 0.470 nan 8.290 nan 0.000 0.649 200 T N 1.425 115.977 114.554 -0.002 0.000 2.743 200 T HA 0.502 4.850 4.350 -0.004 0.000 0.292 200 T C -1.132 173.570 174.700 0.003 0.000 0.972 200 T CA -0.126 61.971 62.100 -0.005 0.000 0.967 200 T CB 1.528 70.389 68.868 -0.011 0.000 0.926 200 T HN 0.227 nan 8.240 nan 0.000 0.459 201 L N 6.146 127.367 121.223 -0.002 0.000 2.298 201 L HA 0.641 4.978 4.340 -0.004 0.000 0.284 201 L C -0.932 175.931 176.870 -0.011 0.000 1.013 201 L CA -0.520 54.324 54.840 0.007 0.000 0.824 201 L CB 1.108 43.157 42.059 -0.017 0.000 1.221 201 L HN 0.382 nan 8.230 nan 0.000 0.418 202 V N 4.275 124.190 119.914 0.001 0.000 2.370 202 V HA 0.358 4.476 4.120 -0.004 0.000 0.283 202 V C -0.488 175.618 176.094 0.019 0.000 1.023 202 V CA -0.641 61.658 62.300 -0.001 0.000 0.857 202 V CB 1.346 33.150 31.823 -0.031 0.000 0.985 202 V HN 0.683 nan 8.190 nan 0.000 0.443 203 D N 4.235 124.654 120.400 0.032 0.000 2.428 203 D HA 0.263 4.901 4.640 -0.004 0.000 0.221 203 D C -0.317 176.049 176.300 0.110 0.000 1.123 203 D CA -0.064 53.961 54.000 0.042 0.000 0.869 203 D CB 1.544 42.349 40.800 0.008 0.000 1.032 203 D HN 0.269 nan 8.370 nan 0.000 0.506 204 V N 3.588 123.569 119.914 0.112 0.000 2.455 204 V HA 0.413 4.531 4.120 -0.004 0.000 0.273 204 V C 1.446 177.613 176.094 0.121 0.000 1.045 204 V CA 0.318 62.729 62.300 0.185 0.000 0.976 204 V CB 0.876 32.774 31.823 0.125 0.000 0.993 204 V HN 0.867 nan 8.190 nan 0.000 0.475 205 G N 4.363 113.215 108.800 0.087 0.000 2.225 205 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.264 205 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.264 205 G C 0.837 175.773 174.900 0.060 0.000 1.060 205 G CA 0.142 45.250 45.100 0.014 0.000 0.833 205 G HN 1.318 nan 8.290 nan 0.000 0.498 206 G N -0.496 108.342 108.800 0.064 0.000 2.848 206 G HA2 0.494 4.451 3.960 -0.004 0.000 0.208 206 G HA3 0.494 4.451 3.960 -0.004 0.000 0.208 206 G C 1.729 176.674 174.900 0.076 0.000 1.152 206 G CA 1.416 46.557 45.100 0.068 0.000 0.789 206 G HN 2.075 nan 8.290 nan 0.000 0.531 207 G N -0.161 108.683 108.800 0.074 0.000 2.574 207 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.286 207 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.286 207 G C 1.348 176.299 174.900 0.086 0.000 1.212 207 G CA 1.831 46.986 45.100 0.093 0.000 0.979 207 G HN 1.223 nan 8.290 nan 0.000 0.557 208 V N -0.867 119.109 119.914 0.103 0.000 3.444 208 V HA 0.414 4.531 4.120 -0.004 0.000 0.271 208 V C 2.316 178.578 176.094 0.280 0.000 1.188 208 V CA 1.690 64.071 62.300 0.135 0.000 1.168 208 V CB -0.709 31.193 31.823 0.131 0.000 0.810 208 V HN 2.927 nan 8.190 nan 0.000 0.500 209 G N -0.610 108.307 108.800 0.194 0.000 2.141 209 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.242 209 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.242 209 G C 0.978 175.756 174.900 -0.203 0.000 0.982 209 G CA 0.467 45.655 45.100 0.147 0.000 0.662 209 G HN 1.361 nan 8.290 nan 0.000 0.527 210 A N -0.408 122.308 122.820 -0.173 0.000 1.972 210 A HA 0.162 4.479 4.320 -0.004 0.000 0.219 210 A C 2.460 179.854 177.584 -0.316 0.000 1.169 210 A CA 2.747 54.575 52.037 -0.347 0.000 0.635 210 A CB -0.701 18.230 19.000 -0.115 0.000 0.810 210 A HN 0.794 nan 8.150 nan 0.000 0.446 211 T N -0.778 113.655 114.554 -0.203 0.000 2.643 211 T HA -0.144 4.204 4.350 -0.004 0.000 0.264 211 T C 1.859 176.415 174.700 -0.241 0.000 1.045 211 T CA 1.561 63.544 62.100 -0.195 0.000 1.155 211 T CB -0.712 68.071 68.868 -0.141 0.000 0.863 211 T HN 0.182 nan 8.240 nan 0.000 0.420 212 V N 1.445 121.227 119.914 -0.221 0.000 2.490 212 V HA -0.092 4.025 4.120 -0.004 0.000 0.250 212 V C 2.638 178.579 176.094 -0.256 0.000 1.061 212 V CA 1.802 63.968 62.300 -0.223 0.000 1.064 212 V CB -1.017 30.718 31.823 -0.146 0.000 0.670 212 V HN 0.536 nan 8.190 nan 0.000 0.461 213 A N -0.248 122.339 122.820 -0.389 0.000 1.933 213 A HA -0.050 4.268 4.320 -0.004 0.000 0.218 213 A C 2.387 179.791 177.584 -0.300 0.000 1.175 213 A CA 2.061 53.810 52.037 -0.479 0.000 0.628 213 A CB -0.848 17.389 19.000 -1.272 0.000 0.814 213 A HN 0.778 nan 8.150 nan 0.000 0.444 214 A N -0.356 122.294 122.820 -0.284 0.000 1.968 214 A HA 0.051 4.369 4.320 -0.004 0.000 0.217 214 A C 2.076 179.583 177.584 -0.128 0.000 1.169 214 A CA 1.301 53.230 52.037 -0.179 0.000 0.638 214 A CB -0.475 18.420 19.000 -0.176 0.000 0.812 214 A HN 0.487 nan 8.150 nan 0.000 0.446 215 I N -0.406 120.061 120.570 -0.171 0.000 2.286 215 I HA -0.183 3.985 4.170 -0.004 0.000 0.245 215 I C 2.866 178.991 176.117 0.013 0.000 1.104 215 I CA 0.915 62.136 61.300 -0.130 0.000 1.397 215 I CB -0.269 37.500 38.000 -0.384 0.000 1.072 215 I HN 0.326 nan 8.210 nan 0.000 0.417 216 A N 0.748 123.539 122.820 -0.049 0.000 2.015 216 A HA -0.069 4.249 4.320 -0.004 0.000 0.219 216 A C 2.464 180.061 177.584 0.022 0.000 1.163 216 A CA 1.641 53.681 52.037 0.004 0.000 0.646 216 A CB -0.556 18.421 19.000 -0.038 0.000 0.806 216 A HN 0.427 nan 8.150 nan 0.000 0.448 217 A N -1.864 120.949 122.820 -0.012 0.000 1.970 217 A HA -0.109 4.209 4.320 -0.004 0.000 0.216 217 A C 2.054 179.617 177.584 -0.035 0.000 1.170 217 A CA 1.413 53.439 52.037 -0.019 0.000 0.645 217 A CB -0.687 18.294 19.000 -0.033 0.000 0.816 217 A HN 0.682 nan 8.150 nan 0.000 0.447 218 H N -2.142 116.837 119.070 -0.152 0.000 2.535 218 H HA 0.088 4.642 4.556 -0.004 0.000 0.273 218 H C -0.755 174.281 175.328 -0.486 0.000 0.983 218 H CA 0.778 56.633 56.048 -0.321 0.000 1.238 218 H CB 0.150 29.674 29.762 -0.397 0.000 1.412 218 H HN 0.448 nan 8.280 nan 0.000 0.562 219 Y N 0.580 120.936 120.300 0.094 0.000 2.749 219 Y HA 0.282 4.829 4.550 -0.004 0.000 0.343 219 Y C -1.785 174.122 175.900 0.012 0.000 1.015 219 Y CA -2.665 55.472 58.100 0.062 0.000 1.270 219 Y CB 1.525 40.044 38.460 0.099 0.000 1.097 219 Y HN 0.049 nan 8.280 nan 0.000 0.571 220 P HA -0.196 nan 4.420 nan 0.000 0.217 220 P C 1.502 178.839 177.300 0.060 0.000 1.148 220 P CA 2.087 65.217 63.100 0.050 0.000 0.834 220 P CB 0.193 31.901 31.700 0.013 0.000 0.783 221 T N -4.487 110.118 114.554 0.084 0.000 3.148 221 T HA 0.107 4.455 4.350 -0.004 0.000 0.253 221 T C 0.723 175.452 174.700 0.048 0.000 1.134 221 T CA 0.081 62.215 62.100 0.056 0.000 1.051 221 T CB -0.731 68.168 68.868 0.051 0.000 0.959 221 T HN -0.027 nan 8.240 nan 0.000 0.525 222 I N 1.531 122.143 120.570 0.070 0.000 2.428 222 I HA 0.301 4.468 4.170 -0.004 0.000 0.289 222 I C 0.198 176.327 176.117 0.020 0.000 1.019 222 I CA -0.796 60.528 61.300 0.040 0.000 1.351 222 I CB 1.290 39.322 38.000 0.054 0.000 1.412 222 I HN -0.032 nan 8.210 nan 0.000 0.513 223 K N 4.661 125.063 120.400 0.004 0.000 2.281 223 K HA 0.392 4.710 4.320 -0.004 0.000 0.272 223 K C 0.007 176.596 176.600 -0.018 0.000 1.048 223 K CA -0.370 55.914 56.287 -0.005 0.000 0.898 223 K CB 1.607 34.104 32.500 -0.005 0.000 1.128 223 K HN 0.793 nan 8.250 nan 0.000 0.460 224 G N 1.529 110.312 108.800 -0.029 0.000 2.372 224 G HA2 0.436 4.394 3.960 -0.004 0.000 0.283 224 G HA3 0.436 4.394 3.960 -0.004 0.000 0.283 224 G C -0.701 174.170 174.900 -0.048 0.000 1.177 224 G CA -0.390 44.682 45.100 -0.048 0.000 0.842 224 G HN 0.338 nan 8.290 nan 0.000 0.503 225 V N 2.346 122.239 119.914 -0.035 0.000 2.483 225 V HA 0.272 4.389 4.120 -0.004 0.000 0.297 225 V C -0.499 175.613 176.094 0.030 0.000 1.027 225 V CA -1.137 61.158 62.300 -0.010 0.000 0.855 225 V CB 1.662 33.485 31.823 -0.001 0.000 0.995 225 V HN 0.768 nan 8.190 nan 0.000 0.424 226 N N 3.740 122.473 118.700 0.055 0.000 2.457 226 N HA 0.457 5.194 4.740 -0.004 0.000 0.250 226 N C -1.377 174.281 175.510 0.247 0.000 0.982 226 N CA -0.264 52.873 53.050 0.145 0.000 0.941 226 N CB 0.829 39.446 38.487 0.215 0.000 1.120 226 N HN 0.508 nan 8.380 nan 0.000 0.505 227 F N 3.334 123.306 119.950 0.037 0.000 2.444 227 F HA 0.562 5.086 4.527 -0.004 0.000 0.342 227 F C -0.250 175.548 175.800 -0.003 0.000 1.121 227 F CA -0.465 57.545 58.000 0.016 0.000 0.997 227 F CB 0.944 39.937 39.000 -0.011 0.000 1.130 227 F HN 0.453 nan 8.300 nan 0.000 0.454 228 D N 3.799 123.836 120.400 -0.605 0.000 2.779 228 D HA 0.275 4.912 4.640 -0.004 0.000 0.331 228 D C -1.168 174.777 176.300 -0.591 0.000 1.331 228 D CA -0.443 53.239 54.000 -0.529 0.000 0.866 228 D CB 1.667 42.329 40.800 -0.231 0.000 1.409 228 D HN 0.471 nan 8.370 nan 0.000 0.486 229 L N 1.433 122.383 121.223 -0.455 0.000 2.467 229 L HA 0.145 4.483 4.340 -0.004 0.000 0.270 229 L C -1.322 175.341 176.870 -0.345 0.000 1.205 229 L CA -1.075 53.525 54.840 -0.400 0.000 0.828 229 L CB 0.306 42.098 42.059 -0.445 0.000 1.101 229 L HN 0.339 nan 8.230 nan 0.000 0.479 230 P HA -0.196 nan 4.420 nan 0.000 0.216 230 P C 1.049 178.302 177.300 -0.080 0.000 1.150 230 P CA 1.367 64.406 63.100 -0.103 0.000 0.843 230 P CB -0.090 31.599 31.700 -0.019 0.000 0.787 231 H N -2.017 117.035 119.070 -0.030 0.000 2.553 231 H HA 0.160 4.714 4.556 -0.004 0.000 0.269 231 H C 0.912 176.234 175.328 -0.010 0.000 1.011 231 H CA 0.305 56.344 56.048 -0.015 0.000 1.150 231 H CB -0.445 29.317 29.762 -0.001 0.000 1.339 231 H HN 0.032 nan 8.280 nan 0.000 0.604 232 V N 0.616 120.361 119.914 -0.282 0.000 3.013 232 V HA -0.064 4.054 4.120 -0.004 0.000 0.238 232 V C 2.453 178.472 176.094 -0.126 0.000 1.161 232 V CA 0.039 62.234 62.300 -0.175 0.000 1.170 232 V CB 0.176 31.860 31.823 -0.231 0.000 0.917 232 V HN 0.219 nan 8.190 nan 0.000 0.478 233 I N 1.994 122.473 120.570 -0.152 0.000 2.454 233 I HA -0.172 3.996 4.170 -0.004 0.000 0.254 233 I C 2.674 178.690 176.117 -0.167 0.000 1.156 233 I CA 2.095 63.299 61.300 -0.160 0.000 1.433 233 I CB -1.312 36.629 38.000 -0.097 0.000 1.082 233 I HN 0.514 nan 8.210 nan 0.000 0.432 234 S N 0.664 116.305 115.700 -0.098 0.000 2.402 234 S HA -0.121 4.346 4.470 -0.004 0.000 0.229 234 S C 1.560 176.112 174.600 -0.079 0.000 1.021 234 S CA 0.790 58.949 58.200 -0.069 0.000 0.974 234 S CB -0.265 62.923 63.200 -0.021 0.000 0.800 234 S HN 0.426 nan 8.310 nan 0.000 0.484 235 E N 1.942 122.098 120.200 -0.073 0.000 2.385 235 E HA 0.329 4.677 4.350 -0.004 0.000 0.194 235 E C 0.791 177.330 176.600 -0.102 0.000 1.013 235 E CA 0.489 56.853 56.400 -0.060 0.000 0.866 235 E CB -0.400 29.290 29.700 -0.016 0.000 0.832 235 E HN 0.664 nan 8.360 nan 0.000 0.500 236 A N 4.390 127.100 122.820 -0.185 0.000 2.491 236 A HA 0.231 4.549 4.320 -0.004 0.000 0.261 236 A C -1.923 175.468 177.584 -0.322 0.000 1.101 236 A CA -0.986 50.886 52.037 -0.275 0.000 0.772 236 A CB -0.202 18.446 19.000 -0.586 0.000 1.043 236 A HN -0.077 nan 8.150 nan 0.000 0.501 237 P HA 0.157 nan 4.420 nan 0.000 0.274 237 P C -0.748 176.261 177.300 -0.485 0.000 1.246 237 P CA -0.378 62.498 63.100 -0.374 0.000 0.795 237 P CB 0.588 32.032 31.700 -0.426 0.000 1.006 238 Q N 0.434 120.021 119.800 -0.356 0.000 2.340 238 Q HA 0.389 4.727 4.340 -0.004 0.000 0.249 238 Q C -0.651 175.074 176.000 -0.458 0.000 0.957 238 Q CA 0.446 56.123 55.803 -0.210 0.000 0.882 238 Q CB 0.125 28.810 28.738 -0.087 0.000 1.235 238 Q HN 0.382 nan 8.270 nan 0.000 0.439 239 F N 1.972 121.961 119.950 0.064 0.000 2.569 239 F HA 0.365 4.890 4.527 -0.004 0.000 0.312 239 F C -1.959 173.829 175.800 -0.020 0.000 1.109 239 F CA -2.332 55.676 58.000 0.014 0.000 0.919 239 F CB 1.668 40.669 39.000 0.002 0.000 1.211 239 F HN 0.335 nan 8.300 nan 0.000 0.446 240 P HA 0.201 nan 4.420 nan 0.000 0.271 240 P C 0.552 177.891 177.300 0.065 0.000 1.216 240 P CA 0.383 63.536 63.100 0.087 0.000 0.776 240 P CB 1.037 32.777 31.700 0.066 0.000 0.881 241 G N 1.133 109.953 108.800 0.033 0.000 2.153 241 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.252 241 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.252 241 G C -0.153 174.743 174.900 -0.007 0.000 0.994 241 G CA 0.070 45.177 45.100 0.012 0.000 0.698 241 G HN 0.574 nan 8.290 nan 0.000 0.521 242 V N 0.091 120.000 119.914 -0.008 0.000 2.588 242 V HA 0.745 4.862 4.120 -0.004 0.000 0.304 242 V C 0.076 176.082 176.094 -0.147 0.000 1.042 242 V CA -0.338 61.918 62.300 -0.073 0.000 0.877 242 V CB 2.223 34.019 31.823 -0.046 0.000 0.996 242 V HN 0.261 nan 8.190 nan 0.000 0.425 243 T N 3.765 118.221 114.554 -0.163 0.000 2.812 243 T HA 0.487 4.835 4.350 -0.004 0.000 0.282 243 T C -0.665 173.944 174.700 -0.152 0.000 0.990 243 T CA -0.445 61.577 62.100 -0.130 0.000 0.960 243 T CB 0.517 69.366 68.868 -0.032 0.000 0.948 243 T HN 0.603 nan 8.240 nan 0.000 0.438 244 H N 1.854 120.972 119.070 0.080 0.000 2.527 244 H HA 0.531 5.085 4.556 -0.004 0.000 0.321 244 H C -0.493 174.888 175.328 0.089 0.000 1.087 244 H CA -0.329 55.769 56.048 0.084 0.000 1.337 244 H CB 1.239 31.039 29.762 0.063 0.000 1.440 244 H HN 0.249 nan 8.280 nan 0.000 0.490 245 V N 2.562 122.627 119.914 0.253 0.000 2.577 245 V HA 0.416 4.533 4.120 -0.004 0.000 0.303 245 V C 0.626 176.849 176.094 0.215 0.000 1.042 245 V CA -0.972 61.483 62.300 0.259 0.000 0.872 245 V CB 2.069 34.089 31.823 0.329 0.000 0.998 245 V HN 0.932 nan 8.190 nan 0.000 0.423 246 G N 1.754 110.616 108.800 0.104 0.000 2.412 246 G HA2 0.823 4.781 3.960 -0.004 0.000 0.318 246 G HA3 0.823 4.781 3.960 -0.004 0.000 0.318 246 G C 0.014 174.895 174.900 -0.032 0.000 1.146 246 G CA 0.129 45.180 45.100 -0.081 0.000 0.882 246 G HN 1.306 nan 8.290 nan 0.000 0.501 247 G N -0.249 108.378 108.800 -0.288 0.000 2.356 247 G HA2 0.396 4.353 3.960 -0.004 0.000 0.281 247 G HA3 0.396 4.353 3.960 -0.004 0.000 0.281 247 G C -2.073 172.730 174.900 -0.162 0.000 1.246 247 G CA -0.358 44.710 45.100 -0.053 0.000 0.889 247 G HN 0.706 nan 8.290 nan 0.000 0.486 248 D N 0.669 121.117 120.400 0.081 0.000 2.421 248 D HA 0.304 4.942 4.640 -0.004 0.000 0.254 248 D C 1.783 178.163 176.300 0.132 0.000 1.238 248 D CA -0.514 53.514 54.000 0.046 0.000 0.919 248 D CB 1.013 41.865 40.800 0.087 0.000 1.152 248 D HN 0.581 nan 8.370 nan 0.000 0.552 249 M N 0.914 120.540 119.600 0.044 0.000 2.435 249 M HA -0.064 4.414 4.480 -0.004 0.000 0.262 249 M C 0.220 176.359 176.300 -0.268 0.000 1.065 249 M CA 1.286 56.580 55.300 -0.011 0.000 1.076 249 M CB -0.427 32.055 32.600 -0.197 0.000 1.403 249 M HN 0.092 nan 8.290 nan 0.000 0.454 250 F N 1.265 121.194 119.950 -0.035 0.000 2.780 250 F HA 0.178 4.702 4.527 -0.004 0.000 0.299 250 F C 2.086 177.880 175.800 -0.009 0.000 1.146 250 F CA 0.730 58.690 58.000 -0.068 0.000 1.428 250 F CB -0.163 38.743 39.000 -0.156 0.000 1.115 250 F HN 0.151 nan 8.300 nan 0.000 0.583 251 K N 0.079 120.564 120.400 0.142 0.000 2.240 251 K HA 0.131 4.449 4.320 -0.004 0.000 0.202 251 K C 0.116 176.756 176.600 0.066 0.000 1.053 251 K CA 0.723 57.073 56.287 0.105 0.000 0.973 251 K CB 0.477 33.037 32.500 0.101 0.000 0.924 251 K HN 0.275 nan 8.250 nan 0.000 0.477 252 E N -0.166 120.065 120.200 0.052 0.000 2.393 252 E HA 0.250 4.598 4.350 -0.004 0.000 0.282 252 E C -1.174 175.362 176.600 -0.106 0.000 1.096 252 E CA -0.994 55.398 56.400 -0.013 0.000 0.866 252 E CB 1.277 30.966 29.700 -0.017 0.000 1.232 252 E HN -0.079 nan 8.360 nan 0.000 0.431 253 V N -1.856 117.921 119.914 -0.229 0.000 2.864 253 V HA 0.722 4.839 4.120 -0.004 0.000 0.314 253 V C -2.632 173.161 176.094 -0.501 0.000 1.073 253 V CA -2.410 59.563 62.300 -0.545 0.000 0.956 253 V CB 0.989 32.620 31.823 -0.319 0.000 1.023 253 V HN 0.639 nan 8.190 nan 0.000 0.435 254 P HA 0.210 nan 4.420 nan 0.000 0.268 254 P C -0.145 177.029 177.300 -0.209 0.000 1.208 254 P CA 0.325 63.203 63.100 -0.370 0.000 0.777 254 P CB 0.317 31.812 31.700 -0.341 0.000 0.875 255 S N 0.415 116.036 115.700 -0.132 0.000 2.580 255 S HA 0.646 5.113 4.470 -0.004 0.000 0.274 255 S C 0.457 175.018 174.600 -0.065 0.000 1.329 255 S CA 0.253 58.402 58.200 -0.085 0.000 1.036 255 S CB 0.742 63.904 63.200 -0.063 0.000 0.919 255 S HN 0.745 nan 8.310 nan 0.000 0.515 256 G N 0.706 109.479 108.800 -0.045 0.000 2.506 256 G HA2 0.368 4.326 3.960 -0.004 0.000 0.292 256 G HA3 0.368 4.326 3.960 -0.004 0.000 0.292 256 G C -0.607 174.287 174.900 -0.011 0.000 1.425 256 G CA -0.631 44.454 45.100 -0.026 0.000 0.788 256 G HN 0.510 nan 8.290 nan 0.000 0.490 257 D N -0.521 119.881 120.400 0.002 0.000 2.213 257 D HA 0.098 4.736 4.640 -0.004 0.000 0.205 257 D C 0.586 176.906 176.300 0.033 0.000 0.961 257 D CA 1.393 55.401 54.000 0.013 0.000 0.853 257 D CB 0.468 41.276 40.800 0.012 0.000 0.967 257 D HN 0.259 nan 8.370 nan 0.000 0.496 258 T N 0.468 115.050 114.554 0.046 0.000 2.952 258 T HA 0.510 4.858 4.350 -0.004 0.000 0.305 258 T C -0.331 174.413 174.700 0.072 0.000 1.064 258 T CA -0.514 61.631 62.100 0.075 0.000 1.008 258 T CB 2.338 71.276 68.868 0.117 0.000 1.078 258 T HN -0.175 nan 8.240 nan 0.000 0.459 259 I N 3.138 123.750 120.570 0.070 0.000 2.404 259 I HA 0.528 4.695 4.170 -0.004 0.000 0.293 259 I C -1.019 175.128 176.117 0.051 0.000 0.992 259 I CA -1.015 60.317 61.300 0.053 0.000 1.149 259 I CB 1.801 39.832 38.000 0.051 0.000 1.315 259 I HN 0.329 nan 8.210 nan 0.000 0.446 260 L N 7.805 129.058 121.223 0.050 0.000 2.329 260 L HA 0.655 4.993 4.340 -0.004 0.000 0.279 260 L C -1.082 175.797 176.870 0.014 0.000 1.014 260 L CA -0.185 54.677 54.840 0.036 0.000 0.814 260 L CB 1.486 43.577 42.059 0.054 0.000 1.257 260 L HN 0.542 nan 8.230 nan 0.000 0.424 261 M N 5.615 125.206 119.600 -0.015 0.000 2.122 261 M HA 0.345 4.823 4.480 -0.004 0.000 0.269 261 M C -1.094 175.208 176.300 0.002 0.000 0.954 261 M CA -0.474 54.838 55.300 0.020 0.000 0.998 261 M CB 1.756 34.381 32.600 0.042 0.000 1.755 261 M HN 0.542 nan 8.290 nan 0.000 0.459 262 K N 2.914 123.329 120.400 0.025 0.000 2.240 262 K HA 0.238 4.556 4.320 -0.004 0.000 0.271 262 K C -0.682 176.019 176.600 0.168 0.000 1.018 262 K CA 0.007 56.289 56.287 -0.007 0.000 0.874 262 K CB 0.896 33.346 32.500 -0.084 0.000 1.098 262 K HN 0.654 nan 8.250 nan 0.000 0.458 263 W N 4.359 125.601 121.300 -0.098 0.000 5.121 263 W HA -0.242 4.416 4.660 -0.004 0.000 0.372 263 W C -0.135 176.492 176.519 0.179 0.000 1.394 263 W CA 0.088 57.304 57.345 -0.215 0.000 0.885 263 W CB -1.712 27.698 29.460 -0.083 0.000 2.520 263 W HN 0.586 nan 8.180 nan 0.000 1.455 264 I N -1.113 119.700 120.570 0.405 0.000 2.899 264 I HA -0.091 4.077 4.170 -0.004 0.000 0.257 264 I C 2.430 178.911 176.117 0.607 0.000 1.115 264 I CA 0.547 62.131 61.300 0.472 0.000 1.451 264 I CB -1.301 36.883 38.000 0.307 0.000 1.251 264 I HN -0.095 nan 8.210 nan 0.000 0.456 265 L N 1.148 122.671 121.223 0.500 0.000 2.127 265 L HA -0.232 4.105 4.340 -0.004 0.000 0.211 265 L C 2.567 179.784 176.870 0.577 0.000 1.089 265 L CA 1.857 57.029 54.840 0.554 0.000 0.757 265 L CB -1.112 41.264 42.059 0.527 0.000 0.899 265 L HN 0.537 nan 8.230 nan 0.000 0.434 266 H N -2.228 117.051 119.070 0.348 0.000 2.559 266 H HA -0.060 4.494 4.556 -0.004 0.000 0.273 266 H C 0.978 176.359 175.328 0.087 0.000 1.000 266 H CA 0.501 56.673 56.048 0.208 0.000 1.195 266 H CB -0.052 29.811 29.762 0.168 0.000 1.368 266 H HN 0.264 nan 8.280 nan 0.000 0.592 267 D N -0.141 120.338 120.400 0.133 0.000 2.348 267 D HA 0.035 4.673 4.640 -0.004 0.000 0.211 267 D C -0.477 175.527 176.300 -0.494 0.000 0.998 267 D CA 0.357 54.165 54.000 -0.321 0.000 0.873 267 D CB 0.163 40.755 40.800 -0.346 0.000 0.925 267 D HN 0.445 nan 8.370 nan 0.000 0.524 268 W N 0.671 122.104 121.300 0.223 0.000 2.882 268 W HA 0.353 5.011 4.660 -0.004 0.000 0.345 268 W C 0.492 177.143 176.519 0.219 0.000 1.125 268 W CA -1.024 56.471 57.345 0.251 0.000 1.167 268 W CB 0.569 30.247 29.460 0.363 0.000 1.431 268 W HN -0.353 nan 8.180 nan 0.000 0.543 269 S N 0.190 116.192 115.700 0.502 0.000 2.596 269 S HA 0.014 4.481 4.470 -0.004 0.000 0.260 269 S C 0.698 175.439 174.600 0.237 0.000 1.336 269 S CA 0.033 58.392 58.200 0.265 0.000 0.993 269 S CB 0.804 64.097 63.200 0.157 0.000 0.923 269 S HN 0.525 nan 8.310 nan 0.000 0.567 270 D N 0.874 121.350 120.400 0.126 0.000 2.123 270 D HA -0.134 4.504 4.640 -0.004 0.000 0.196 270 D C 2.117 178.469 176.300 0.087 0.000 0.992 270 D CA 1.649 55.713 54.000 0.106 0.000 0.833 270 D CB -0.415 40.417 40.800 0.054 0.000 0.954 270 D HN 0.689 nan 8.370 nan 0.000 0.455 271 Q N -0.353 119.448 119.800 0.002 0.000 2.096 271 Q HA -0.175 4.162 4.340 -0.004 0.000 0.204 271 Q C 2.110 178.093 176.000 -0.028 0.000 0.982 271 Q CA 1.018 56.781 55.803 -0.067 0.000 0.850 271 Q CB -0.158 28.461 28.738 -0.198 0.000 0.901 271 Q HN 0.523 nan 8.270 nan 0.000 0.422 272 H N -0.558 118.561 119.070 0.082 0.000 2.389 272 H HA -0.055 4.498 4.556 -0.004 0.000 0.299 272 H C 2.284 177.762 175.328 0.249 0.000 1.081 272 H CA 0.856 56.929 56.048 0.041 0.000 1.345 272 H CB -0.361 29.396 29.762 -0.008 0.000 1.393 272 H HN 0.311 nan 8.280 nan 0.000 0.520 273 C N 0.726 120.255 119.300 0.382 0.000 2.435 273 C HA -0.012 4.446 4.460 -0.004 0.000 0.279 273 C C 3.068 178.211 174.990 0.254 0.000 1.321 273 C CA 0.728 59.948 59.018 0.337 0.000 1.752 273 C CB -1.008 26.926 27.740 0.323 0.000 1.959 273 C HN 0.619 nan 8.230 nan 0.000 0.500 274 A N 0.255 123.191 122.820 0.192 0.000 1.898 274 A HA -0.150 4.168 4.320 -0.004 0.000 0.216 274 A C 2.210 179.883 177.584 0.149 0.000 1.181 274 A CA 2.421 54.542 52.037 0.140 0.000 0.620 274 A CB -1.056 17.993 19.000 0.082 0.000 0.819 274 A HN 0.535 nan 8.150 nan 0.000 0.442 275 T N 0.172 114.831 114.554 0.176 0.000 2.708 275 T HA -0.136 4.212 4.350 -0.004 0.000 0.266 275 T C 1.851 176.675 174.700 0.207 0.000 1.037 275 T CA 1.566 63.781 62.100 0.191 0.000 1.146 275 T CB -0.372 68.643 68.868 0.245 0.000 0.865 275 T HN 0.307 nan 8.240 nan 0.000 0.435 276 L N 0.889 122.257 121.223 0.242 0.000 2.046 276 L HA 0.095 4.433 4.340 -0.004 0.000 0.208 276 L C 2.125 179.067 176.870 0.121 0.000 1.077 276 L CA 1.566 56.448 54.840 0.070 0.000 0.747 276 L CB -0.805 41.214 42.059 -0.067 0.000 0.896 276 L HN 0.240 nan 8.230 nan 0.000 0.432 277 L N -0.625 120.718 121.223 0.201 0.000 2.141 277 L HA -0.184 4.153 4.340 -0.004 0.000 0.209 277 L C 2.556 179.609 176.870 0.305 0.000 1.094 277 L CA 1.203 56.219 54.840 0.293 0.000 0.763 277 L CB -0.528 41.727 42.059 0.326 0.000 0.908 277 L HN 0.260 nan 8.230 nan 0.000 0.437 278 K N 0.597 121.112 120.400 0.192 0.000 2.026 278 K HA -0.155 4.163 4.320 -0.004 0.000 0.208 278 K C 1.822 178.513 176.600 0.151 0.000 1.048 278 K CA 1.485 57.850 56.287 0.129 0.000 0.929 278 K CB -0.216 32.322 32.500 0.064 0.000 0.713 278 K HN 0.152 nan 8.250 nan 0.000 0.439 279 N N 0.069 118.843 118.700 0.122 0.000 2.149 279 N HA -0.161 4.577 4.740 -0.004 0.000 0.188 279 N C 1.792 177.357 175.510 0.093 0.000 1.019 279 N CA 1.453 54.552 53.050 0.082 0.000 0.857 279 N CB -0.753 37.758 38.487 0.040 0.000 0.997 279 N HN 0.256 nan 8.380 nan 0.000 0.426 280 C N -0.142 119.249 119.300 0.151 0.000 2.453 280 C HA -0.079 4.378 4.460 -0.004 0.000 0.277 280 C C 2.470 177.590 174.990 0.217 0.000 1.262 280 C CA -0.088 59.036 59.018 0.177 0.000 1.718 280 C CB -1.276 26.616 27.740 0.253 0.000 2.031 280 C HN 0.453 nan 8.230 nan 0.000 0.480 281 Y N 2.359 122.744 120.300 0.141 0.000 2.114 281 Y HA -0.240 4.308 4.550 -0.004 0.000 0.282 281 Y C 2.073 177.934 175.900 -0.065 0.000 1.165 281 Y CA 2.215 60.277 58.100 -0.062 0.000 1.148 281 Y CB -0.369 37.931 38.460 -0.267 0.000 0.972 281 Y HN 0.344 nan 8.280 nan 0.000 0.504 282 D N -0.316 120.178 120.400 0.158 0.000 2.310 282 D HA -0.076 4.561 4.640 -0.004 0.000 0.212 282 D C 1.811 178.104 176.300 -0.012 0.000 0.965 282 D CA 1.154 55.195 54.000 0.069 0.000 0.879 282 D CB -0.313 40.535 40.800 0.080 0.000 0.921 282 D HN 0.473 nan 8.370 nan 0.000 0.510 283 A N -0.266 122.545 122.820 -0.014 0.000 2.238 283 A HA 0.218 4.535 4.320 -0.004 0.000 0.210 283 A C 0.882 178.433 177.584 -0.055 0.000 1.179 283 A CA -0.032 51.980 52.037 -0.042 0.000 0.827 283 A CB 0.083 19.052 19.000 -0.052 0.000 0.856 283 A HN 0.107 nan 8.150 nan 0.000 0.488 284 L N 0.972 122.146 121.223 -0.082 0.000 2.334 284 L HA 0.409 4.747 4.340 -0.004 0.000 0.272 284 L C -2.119 174.658 176.870 -0.154 0.000 1.020 284 L CA -2.439 52.343 54.840 -0.097 0.000 0.812 284 L CB 1.781 43.795 42.059 -0.075 0.000 1.264 284 L HN 0.054 nan 8.230 nan 0.000 0.439 285 P HA 0.105 nan 4.420 nan 0.000 0.277 285 P C 0.099 177.294 177.300 -0.174 0.000 1.271 285 P CA -0.401 62.635 63.100 -0.108 0.000 0.795 285 P CB 0.924 32.599 31.700 -0.042 0.000 1.101 286 A N 0.463 123.170 122.820 -0.188 0.000 1.958 286 A HA -0.211 4.106 4.320 -0.004 0.000 0.221 286 A C 1.577 178.910 177.584 -0.420 0.000 1.178 286 A CA 1.660 53.507 52.037 -0.317 0.000 0.642 286 A CB -1.396 17.406 19.000 -0.330 0.000 0.816 286 A HN 0.625 nan 8.150 nan 0.000 0.453 287 H N -1.044 117.995 119.070 -0.052 0.000 2.528 287 H HA 0.277 4.831 4.556 -0.004 0.000 0.282 287 H C 1.149 176.475 175.328 -0.004 0.000 1.097 287 H CA 0.152 56.189 56.048 -0.018 0.000 1.121 287 H CB -0.334 29.422 29.762 -0.011 0.000 1.590 287 H HN 0.450 nan 8.280 nan 0.000 0.553 288 G N 1.259 110.083 108.800 0.041 0.000 2.651 288 G HA2 0.360 4.317 3.960 -0.004 0.000 0.260 288 G HA3 0.360 4.317 3.960 -0.004 0.000 0.260 288 G C -0.020 174.954 174.900 0.123 0.000 1.216 288 G CA -0.437 44.696 45.100 0.055 0.000 0.913 288 G HN 0.319 nan 8.290 nan 0.000 0.535 289 K N -1.985 118.497 120.400 0.137 0.000 2.533 289 K HA 0.644 4.962 4.320 -0.004 0.000 0.272 289 K C -1.884 174.782 176.600 0.110 0.000 0.985 289 K CA -0.962 55.432 56.287 0.179 0.000 0.876 289 K CB 2.074 34.641 32.500 0.112 0.000 1.452 289 K HN 0.281 nan 8.250 nan 0.000 0.439 290 V N 1.663 121.582 119.914 0.008 0.000 2.459 290 V HA 0.370 4.488 4.120 -0.004 0.000 0.295 290 V C -0.957 174.979 176.094 -0.264 0.000 1.029 290 V CA -0.745 61.489 62.300 -0.109 0.000 0.874 290 V CB 1.741 33.459 31.823 -0.175 0.000 0.985 290 V HN 0.569 nan 8.190 nan 0.000 0.438 291 V N 6.910 126.693 119.914 -0.218 0.000 2.350 291 V HA 0.452 4.570 4.120 -0.004 0.000 0.285 291 V C -0.131 175.766 176.094 -0.329 0.000 1.014 291 V CA -0.420 61.692 62.300 -0.313 0.000 0.831 291 V CB 1.361 33.046 31.823 -0.229 0.000 1.000 291 V HN 0.610 nan 8.190 nan 0.000 0.433 292 L N 4.786 125.716 121.223 -0.489 0.000 2.379 292 L HA 0.657 4.995 4.340 -0.004 0.000 0.269 292 L C -0.413 176.247 176.870 -0.351 0.000 1.084 292 L CA -0.798 53.799 54.840 -0.405 0.000 0.802 292 L CB 1.845 43.565 42.059 -0.565 0.000 1.175 292 L HN 0.316 nan 8.230 nan 0.000 0.448 293 V N 2.550 122.314 119.914 -0.249 0.000 2.340 293 V HA 0.406 4.524 4.120 -0.004 0.000 0.277 293 V C -0.285 175.691 176.094 -0.197 0.000 1.017 293 V CA -0.505 61.652 62.300 -0.239 0.000 0.820 293 V CB 1.003 32.683 31.823 -0.239 0.000 1.028 293 V HN 0.734 nan 8.190 nan 0.000 0.436 294 Q N 1.648 121.365 119.800 -0.138 0.000 2.615 294 Q HA 0.557 4.895 4.340 -0.004 0.000 0.298 294 Q C -0.965 175.122 176.000 0.146 0.000 1.023 294 Q CA -0.555 55.259 55.803 0.018 0.000 0.768 294 Q CB 2.568 31.320 28.738 0.023 0.000 1.500 294 Q HN 0.610 nan 8.270 nan 0.000 0.441 295 C N 0.574 120.042 119.300 0.279 0.000 2.347 295 C HA 0.704 5.162 4.460 -0.004 0.000 0.366 295 C C 0.338 175.469 174.990 0.236 0.000 1.241 295 C CA -0.341 58.870 59.018 0.322 0.000 2.360 295 C CB 0.042 27.967 27.740 0.309 0.000 2.290 295 C HN 0.547 nan 8.230 nan 0.000 0.587 296 I N 1.227 121.872 120.570 0.125 0.000 2.569 296 I HA 0.275 4.442 4.170 -0.004 0.000 0.290 296 I C -0.696 175.405 176.117 -0.026 0.000 1.088 296 I CA -0.345 60.943 61.300 -0.020 0.000 1.047 296 I CB 1.221 38.939 38.000 -0.471 0.000 1.237 296 I HN 0.413 nan 8.210 nan 0.000 0.421 297 L N 7.889 129.057 121.223 -0.090 0.000 2.500 297 L HA 0.187 4.525 4.340 -0.004 0.000 0.272 297 L C -1.818 175.101 176.870 0.081 0.000 1.149 297 L CA -1.452 53.298 54.840 -0.149 0.000 0.897 297 L CB 0.011 41.650 42.059 -0.700 0.000 1.178 297 L HN 0.263 nan 8.230 nan 0.000 0.473 298 P HA -0.031 nan 4.420 nan 0.000 0.266 298 P C 0.487 177.919 177.300 0.221 0.000 1.195 298 P CA -0.033 63.153 63.100 0.143 0.000 0.768 298 P CB 0.948 32.712 31.700 0.106 0.000 0.838 299 V N 1.189 121.192 119.914 0.149 0.000 3.564 299 V HA -0.023 4.094 4.120 -0.004 0.000 0.283 299 V C 0.730 176.874 176.094 0.082 0.000 1.227 299 V CA 0.956 63.315 62.300 0.097 0.000 1.217 299 V CB -1.645 30.203 31.823 0.042 0.000 0.994 299 V HN 0.723 nan 8.190 nan 0.000 0.446 300 N N 0.006 118.779 118.700 0.122 0.000 8.092 300 N HA 0.068 4.806 4.740 -0.004 0.000 0.079 300 N C -2.967 172.608 175.510 0.108 0.000 0.843 300 N CA 0.065 53.181 53.050 0.109 0.000 1.307 300 N CB 0.385 38.914 38.487 0.070 0.000 1.171 300 N HN 0.283 nan 8.380 nan 0.000 1.426 301 P HA 0.667 nan 4.420 nan 0.000 0.346 301 P C -0.560 176.805 177.300 0.108 0.000 1.263 301 P CA -0.007 63.162 63.100 0.116 0.000 0.777 301 P CB 1.811 33.596 31.700 0.142 0.000 1.541 302 E N -1.569 118.693 120.200 0.104 0.000 3.176 302 E HA 0.672 5.020 4.350 -0.004 0.000 0.127 302 E C -0.945 175.726 176.600 0.118 0.000 0.963 302 E CA -0.736 55.719 56.400 0.092 0.000 0.818 302 E CB 0.177 29.910 29.700 0.055 0.000 2.051 302 E HN 0.390 nan 8.360 nan 0.000 0.408 303 A N -0.039 122.833 122.820 0.086 0.000 3.234 303 A HA 0.569 4.886 4.320 -0.004 0.000 0.247 303 A C -0.402 177.219 177.584 0.062 0.000 0.938 303 A CA 0.278 52.374 52.037 0.098 0.000 1.039 303 A CB -1.039 18.018 19.000 0.095 0.000 1.197 303 A HN 0.428 nan 8.150 nan 0.000 0.498 304 N N 0.364 119.085 118.700 0.036 0.000 2.604 304 N HA 0.652 5.390 4.740 -0.004 0.000 0.297 304 N C -2.294 173.212 175.510 -0.007 0.000 1.266 304 N CA -1.721 51.336 53.050 0.011 0.000 0.961 304 N CB -0.058 38.424 38.487 -0.008 0.000 1.166 304 N HN 0.031 nan 8.380 nan 0.000 0.601 305 P HA 0.104 nan 4.420 nan 0.000 0.252 305 P C 0.728 177.966 177.300 -0.102 0.000 1.265 305 P CA 0.802 63.862 63.100 -0.067 0.000 0.775 305 P CB 0.476 32.143 31.700 -0.055 0.000 1.128 306 S N -1.024 114.627 115.700 -0.082 0.000 2.566 306 S HA -0.029 4.438 4.470 -0.004 0.000 0.234 306 S C 1.936 176.461 174.600 -0.125 0.000 1.075 306 S CA 0.855 59.001 58.200 -0.090 0.000 0.926 306 S CB -0.704 62.454 63.200 -0.071 0.000 0.811 306 S HN 0.155 nan 8.310 nan 0.000 0.518 307 S N 1.532 117.160 115.700 -0.120 0.000 2.371 307 S HA -0.037 4.430 4.470 -0.004 0.000 0.224 307 S C 1.958 176.268 174.600 -0.484 0.000 1.029 307 S CA 0.766 58.827 58.200 -0.232 0.000 0.978 307 S CB -0.766 62.408 63.200 -0.044 0.000 0.833 307 S HN 0.636 nan 8.310 nan 0.000 0.466 308 Q N 1.168 120.894 119.800 -0.123 0.000 2.172 308 Q HA 0.061 4.398 4.340 -0.004 0.000 0.200 308 Q C 2.457 178.410 176.000 -0.078 0.000 0.964 308 Q CA 0.990 56.853 55.803 0.101 0.000 0.855 308 Q CB -0.692 28.133 28.738 0.145 0.000 0.918 308 Q HN 0.738 nan 8.270 nan 0.000 0.444 309 G N 0.642 109.316 108.800 -0.211 0.000 2.469 309 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.219 309 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.219 309 G C 1.488 176.351 174.900 -0.062 0.000 1.150 309 G CA 1.080 46.060 45.100 -0.199 0.000 0.763 309 G HN 0.233 nan 8.290 nan 0.000 0.561 310 V N 0.372 120.190 119.914 -0.160 0.000 2.548 310 V HA -0.055 4.063 4.120 -0.004 0.000 0.249 310 V C 2.470 178.556 176.094 -0.013 0.000 1.055 310 V CA 1.219 63.453 62.300 -0.110 0.000 1.065 310 V CB -0.614 31.067 31.823 -0.237 0.000 0.681 310 V HN 0.282 nan 8.190 nan 0.000 0.462 311 F N -0.224 119.799 119.950 0.122 0.000 2.259 311 F HA -0.037 4.488 4.527 -0.004 0.000 0.298 311 F C 2.350 178.259 175.800 0.182 0.000 1.088 311 F CA 0.917 58.993 58.000 0.128 0.000 1.358 311 F CB -1.215 37.862 39.000 0.130 0.000 1.040 311 F HN 0.268 nan 8.300 nan 0.000 0.505 312 H N -0.571 118.620 119.070 0.202 0.000 2.267 312 H HA -0.131 4.422 4.556 -0.004 0.000 0.297 312 H C 2.331 177.727 175.328 0.112 0.000 1.080 312 H CA 1.790 57.921 56.048 0.139 0.000 1.278 312 H CB -0.242 29.579 29.762 0.099 0.000 1.365 312 H HN 0.042 nan 8.280 nan 0.000 0.489 313 V N 0.955 121.003 119.914 0.223 0.000 2.407 313 V HA -0.230 3.887 4.120 -0.004 0.000 0.248 313 V C 2.001 178.121 176.094 0.043 0.000 1.055 313 V CA 2.024 64.376 62.300 0.087 0.000 1.049 313 V CB -0.487 31.378 31.823 0.069 0.000 0.662 313 V HN 0.431 nan 8.190 nan 0.000 0.455 314 D N -0.284 120.180 120.400 0.107 0.000 2.123 314 D HA -0.197 4.441 4.640 -0.004 0.000 0.196 314 D C 2.102 178.420 176.300 0.030 0.000 0.992 314 D CA 1.391 55.434 54.000 0.072 0.000 0.833 314 D CB -0.081 40.806 40.800 0.145 0.000 0.954 314 D HN 0.168 nan 8.370 nan 0.000 0.455 315 M N -0.083 119.570 119.600 0.088 0.000 2.229 315 M HA -0.012 4.466 4.480 -0.004 0.000 0.264 315 M C 2.199 178.498 176.300 -0.001 0.000 1.063 315 M CA 0.770 56.121 55.300 0.085 0.000 1.114 315 M CB -0.605 32.107 32.600 0.187 0.000 1.387 315 M HN 0.240 nan 8.290 nan 0.000 0.420 316 I N -0.480 120.092 120.570 0.002 0.000 2.315 316 I HA -0.288 3.880 4.170 -0.004 0.000 0.248 316 I C 2.308 178.245 176.117 -0.299 0.000 1.117 316 I CA 0.778 62.003 61.300 -0.125 0.000 1.404 316 I CB -0.261 37.753 38.000 0.024 0.000 1.071 316 I HN 0.206 nan 8.210 nan 0.000 0.419 317 M N -0.136 119.317 119.600 -0.245 0.000 2.117 317 M HA -0.171 4.306 4.480 -0.004 0.000 0.262 317 M C 2.415 178.545 176.300 -0.284 0.000 1.065 317 M CA 1.641 56.762 55.300 -0.299 0.000 1.114 317 M CB -1.247 31.185 32.600 -0.280 0.000 1.361 317 M HN 0.248 nan 8.290 nan 0.000 0.408 318 L N 0.828 121.910 121.223 -0.235 0.000 2.083 318 L HA -0.067 4.270 4.340 -0.004 0.000 0.209 318 L C 2.441 179.110 176.870 -0.335 0.000 1.083 318 L CA 2.127 56.837 54.840 -0.216 0.000 0.752 318 L CB -1.040 40.936 42.059 -0.139 0.000 0.899 318 L HN 0.233 nan 8.230 nan 0.000 0.433 319 A N -1.532 120.945 122.820 -0.572 0.000 1.898 319 A HA -0.164 4.154 4.320 -0.004 0.000 0.216 319 A C 1.957 179.119 177.584 -0.704 0.000 1.181 319 A CA 1.772 53.267 52.037 -0.903 0.000 0.620 319 A CB -0.640 17.294 19.000 -1.777 0.000 0.819 319 A HN 0.715 nan 8.150 nan 0.000 0.442 320 H N -1.736 117.125 119.070 -0.349 0.000 2.855 320 H HA 0.211 4.764 4.556 -0.004 0.000 0.259 320 H C -0.252 174.808 175.328 -0.446 0.000 0.972 320 H CA -0.181 55.662 56.048 -0.341 0.000 1.213 320 H CB 0.042 29.552 29.762 -0.419 0.000 1.451 320 H HN 0.349 nan 8.280 nan 0.000 0.484 321 N N 1.985 120.487 118.700 -0.330 0.000 2.459 321 N HA 0.222 4.960 4.740 -0.004 0.000 0.288 321 N C -2.534 172.783 175.510 -0.322 0.000 1.186 321 N CA -1.949 50.836 53.050 -0.441 0.000 0.917 321 N CB 1.138 39.309 38.487 -0.527 0.000 1.219 321 N HN -0.113 nan 8.380 nan 0.000 0.525 322 P HA 0.161 nan 4.420 nan 0.000 0.252 322 P C 0.511 177.847 177.300 0.061 0.000 1.694 322 P CA 0.378 63.417 63.100 -0.101 0.000 1.163 322 P CB -0.278 31.400 31.700 -0.036 0.000 1.934 323 G N 1.708 110.514 108.800 0.010 0.000 2.179 323 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.260 323 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.260 323 G C 0.659 175.579 174.900 0.032 0.000 0.977 323 G CA -0.341 44.793 45.100 0.057 0.000 0.641 323 G HN 0.746 nan 8.290 nan 0.000 0.533 324 G N 0.123 108.885 108.800 -0.064 0.000 2.474 324 G HA2 0.566 4.524 3.960 -0.004 0.000 0.233 324 G HA3 0.566 4.524 3.960 -0.004 0.000 0.233 324 G C 0.287 175.147 174.900 -0.067 0.000 1.278 324 G CA 0.759 45.806 45.100 -0.089 0.000 0.861 324 G HN 1.556 nan 8.290 nan 0.000 0.567 325 R N 0.500 120.989 120.500 -0.018 0.000 2.687 325 R HA 0.340 4.677 4.340 -0.004 0.000 0.265 325 R C -1.357 174.962 176.300 0.030 0.000 1.048 325 R CA -1.025 55.068 56.100 -0.011 0.000 0.884 325 R CB 1.102 31.398 30.300 -0.008 0.000 1.258 325 R HN 0.341 nan 8.270 nan 0.000 0.469 326 E N 1.983 122.198 120.200 0.025 0.000 2.349 326 E HA 0.377 4.725 4.350 -0.004 0.000 0.265 326 E C -0.400 176.133 176.600 -0.112 0.000 1.064 326 E CA -0.430 55.996 56.400 0.043 0.000 0.886 326 E CB 1.128 30.861 29.700 0.056 0.000 1.036 326 E HN 0.425 nan 8.360 nan 0.000 0.413 327 R N 0.917 121.300 120.500 -0.195 0.000 2.867 327 R HA 0.410 4.748 4.340 -0.004 0.000 0.268 327 R C -0.676 175.411 176.300 -0.354 0.000 1.014 327 R CA -0.844 55.011 56.100 -0.408 0.000 0.946 327 R CB 1.055 30.893 30.300 -0.769 0.000 1.208 327 R HN 0.383 nan 8.270 nan 0.000 0.477 328 Y N 0.645 120.868 120.300 -0.129 0.000 2.326 328 Y HA 0.022 4.570 4.550 -0.004 0.000 0.324 328 Y C 1.830 177.730 175.900 -0.001 0.000 1.291 328 Y CA -0.183 57.895 58.100 -0.038 0.000 1.348 328 Y CB 0.721 39.167 38.460 -0.023 0.000 1.294 328 Y HN 0.731 nan 8.280 nan 0.000 0.525 329 E N 0.916 121.252 120.200 0.226 0.000 2.085 329 E HA -0.301 4.046 4.350 -0.004 0.000 0.194 329 E C 2.072 178.793 176.600 0.201 0.000 0.994 329 E CA 1.475 58.010 56.400 0.226 0.000 0.801 329 E CB 0.060 29.802 29.700 0.070 0.000 0.743 329 E HN 0.582 nan 8.360 nan 0.000 0.453 330 R N 1.130 121.710 120.500 0.133 0.000 2.139 330 R HA -0.164 4.173 4.340 -0.004 0.000 0.243 330 R C 1.740 178.088 176.300 0.079 0.000 1.145 330 R CA 1.987 58.138 56.100 0.086 0.000 0.976 330 R CB -0.197 30.125 30.300 0.037 0.000 0.866 330 R HN 0.350 nan 8.270 nan 0.000 0.449 331 E N -1.290 118.951 120.200 0.069 0.000 2.107 331 E HA -0.122 4.226 4.350 -0.004 0.000 0.191 331 E C 1.668 178.260 176.600 -0.012 0.000 0.982 331 E CA 1.060 57.452 56.400 -0.013 0.000 0.809 331 E CB -0.164 29.480 29.700 -0.094 0.000 0.756 331 E HN 0.279 nan 8.360 nan 0.000 0.459 332 F N 1.891 121.914 119.950 0.121 0.000 2.146 332 F HA -0.163 4.362 4.527 -0.004 0.000 0.298 332 F C 2.449 178.281 175.800 0.054 0.000 1.096 332 F CA 1.220 59.330 58.000 0.183 0.000 1.275 332 F CB -0.438 38.722 39.000 0.267 0.000 1.008 332 F HN -0.017 nan 8.300 nan 0.000 0.480 333 Q N -0.192 119.740 119.800 0.221 0.000 2.061 333 Q HA -0.195 4.143 4.340 -0.004 0.000 0.204 333 Q C 2.531 178.512 176.000 -0.033 0.000 0.984 333 Q CA 1.564 57.396 55.803 0.048 0.000 0.846 333 Q CB -0.616 28.170 28.738 0.080 0.000 0.902 333 Q HN 0.426 nan 8.270 nan 0.000 0.421 334 A N 1.021 123.847 122.820 0.010 0.000 1.940 334 A HA -0.161 4.157 4.320 -0.004 0.000 0.219 334 A C 2.095 179.666 177.584 -0.021 0.000 1.176 334 A CA 1.113 53.147 52.037 -0.005 0.000 0.631 334 A CB -0.640 18.365 19.000 0.008 0.000 0.814 334 A HN 0.274 nan 8.150 nan 0.000 0.446 335 L N -1.037 120.180 121.223 -0.011 0.000 2.056 335 L HA -0.171 4.166 4.340 -0.004 0.000 0.207 335 L C 3.145 179.958 176.870 -0.095 0.000 1.078 335 L CA 0.995 55.839 54.840 0.007 0.000 0.749 335 L CB -0.607 41.522 42.059 0.118 0.000 0.901 335 L HN 0.453 nan 8.230 nan 0.000 0.433 336 A N -0.076 122.513 122.820 -0.384 0.000 1.851 336 A HA -0.208 4.110 4.320 -0.004 0.000 0.216 336 A C 2.365 179.892 177.584 -0.095 0.000 1.195 336 A CA 1.381 53.033 52.037 -0.641 0.000 0.622 336 A CB -0.478 17.677 19.000 -1.409 0.000 0.831 336 A HN 0.231 nan 8.150 nan 0.000 0.444 337 R N -0.667 119.777 120.500 -0.095 0.000 2.103 337 R HA -0.154 4.184 4.340 -0.004 0.000 0.242 337 R C 2.332 178.613 176.300 -0.032 0.000 1.142 337 R CA 1.473 57.559 56.100 -0.024 0.000 0.960 337 R CB -1.587 28.698 30.300 -0.024 0.000 0.858 337 R HN 0.564 nan 8.270 nan 0.000 0.439 338 G N 0.175 108.957 108.800 -0.029 0.000 2.470 338 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.220 338 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.220 338 G C 1.342 176.213 174.900 -0.048 0.000 1.121 338 G CA 0.801 45.883 45.100 -0.031 0.000 0.766 338 G HN 0.447 nan 8.290 nan 0.000 0.553 339 A N -0.924 121.888 122.820 -0.013 0.000 2.238 339 A HA 0.511 4.828 4.320 -0.004 0.000 0.210 339 A C 1.940 179.292 177.584 -0.386 0.000 1.179 339 A CA 1.269 53.278 52.037 -0.047 0.000 0.827 339 A CB -0.104 19.031 19.000 0.225 0.000 0.856 339 A HN 1.466 nan 8.150 nan 0.000 0.488 340 G N -1.935 106.660 108.800 -0.342 0.000 2.231 340 G HA2 -0.176 3.781 3.960 -0.004 0.000 0.206 340 G HA3 -0.176 3.781 3.960 -0.004 0.000 0.206 340 G C 0.065 174.786 174.900 -0.299 0.000 0.996 340 G CA -0.167 44.579 45.100 -0.590 0.000 0.645 340 G HN 0.267 nan 8.290 nan 0.000 0.498 341 F N 1.576 121.533 119.950 0.011 0.000 2.490 341 F HA 0.437 4.962 4.527 -0.004 0.000 0.336 341 F C 2.043 177.864 175.800 0.035 0.000 1.178 341 F CA 1.272 59.343 58.000 0.119 0.000 1.301 341 F CB 1.186 40.225 39.000 0.064 0.000 1.175 341 F HN 0.116 nan 8.300 nan 0.000 0.593 342 T N -1.993 112.714 114.554 0.256 0.000 2.987 342 T HA 0.348 4.696 4.350 -0.004 0.000 0.248 342 T C 0.689 175.475 174.700 0.144 0.000 0.997 342 T CA 0.307 62.495 62.100 0.147 0.000 1.013 342 T CB -0.099 68.838 68.868 0.114 0.000 1.077 342 T HN 0.671 nan 8.240 nan 0.000 0.483 343 G N 0.795 109.710 108.800 0.192 0.000 2.416 343 G HA2 0.606 4.564 3.960 -0.004 0.000 0.329 343 G HA3 0.606 4.564 3.960 -0.004 0.000 0.329 343 G C -1.593 173.425 174.900 0.196 0.000 1.173 343 G CA -0.624 44.575 45.100 0.165 0.000 0.929 343 G HN 0.316 nan 8.290 nan 0.000 0.475 344 V N 1.522 121.539 119.914 0.173 0.000 2.567 344 V HA 0.531 4.649 4.120 -0.004 0.000 0.298 344 V C -0.614 175.576 176.094 0.159 0.000 1.047 344 V CA -0.895 61.543 62.300 0.231 0.000 0.880 344 V CB 1.756 33.720 31.823 0.235 0.000 1.009 344 V HN 0.779 nan 8.190 nan 0.000 0.429 345 K N 2.795 123.274 120.400 0.131 0.000 2.471 345 K HA 0.721 5.039 4.320 -0.004 0.000 0.252 345 K C -0.754 175.894 176.600 0.079 0.000 0.938 345 K CA -0.061 56.287 56.287 0.102 0.000 0.796 345 K CB 2.082 34.641 32.500 0.098 0.000 1.161 345 K HN 0.633 nan 8.250 nan 0.000 0.425 346 S N 1.901 117.668 115.700 0.110 0.000 2.509 346 S HA 0.623 5.090 4.470 -0.004 0.000 0.297 346 S C -0.991 173.790 174.600 0.301 0.000 1.118 346 S CA -0.653 57.643 58.200 0.160 0.000 1.074 346 S CB 1.602 64.866 63.200 0.107 0.000 1.038 346 S HN 0.603 nan 8.310 nan 0.000 0.498 347 T N 2.774 117.515 114.554 0.312 0.000 2.937 347 T HA 0.293 4.641 4.350 -0.004 0.000 0.297 347 T C -1.086 173.663 174.700 0.082 0.000 0.991 347 T CA -0.424 61.803 62.100 0.211 0.000 0.990 347 T CB 0.535 69.464 68.868 0.101 0.000 0.991 347 T HN 0.526 nan 8.240 nan 0.000 0.440 348 Y N 4.755 124.818 120.300 -0.395 0.000 2.511 348 Y HA 0.224 4.772 4.550 -0.004 0.000 0.332 348 Y C 0.362 175.968 175.900 -0.491 0.000 1.177 348 Y CA -0.249 57.239 58.100 -1.020 0.000 1.422 348 Y CB 0.268 37.925 38.460 -1.339 0.000 1.271 348 Y HN 0.536 nan 8.280 nan 0.000 0.550 349 I N 4.425 124.274 120.570 -1.201 0.000 3.744 349 I HA 0.160 4.327 4.170 -0.004 0.000 0.240 349 I C -0.875 174.818 176.117 -0.707 0.000 1.096 349 I CA 0.217 61.089 61.300 -0.713 0.000 1.558 349 I CB -0.569 37.152 38.000 -0.464 0.000 1.531 349 I HN 0.577 nan 8.210 nan 0.000 0.459 350 Y N -0.354 119.349 120.300 -0.995 0.000 2.583 350 Y HA 0.524 5.072 4.550 -0.004 0.000 0.330 350 Y C -0.100 175.555 175.900 -0.407 0.000 1.185 350 Y CA -0.837 56.907 58.100 -0.592 0.000 1.107 350 Y CB 1.075 39.321 38.460 -0.357 0.000 1.344 350 Y HN 0.255 nan 8.280 nan 0.000 0.463 351 A N 4.139 126.580 122.820 -0.632 0.000 2.560 351 A HA -0.275 4.042 4.320 -0.004 0.000 0.299 351 A C 0.833 178.355 177.584 -0.103 0.000 1.484 351 A CA 1.561 53.378 52.037 -0.366 0.000 0.749 351 A CB -1.959 16.866 19.000 -0.292 0.000 1.072 351 A HN 1.340 nan 8.150 nan 0.000 0.426 352 N N -3.949 114.768 118.700 0.028 0.000 2.936 352 N HA -0.226 4.511 4.740 -0.004 0.000 0.236 352 N C 0.242 175.874 175.510 0.203 0.000 0.930 352 N CA 1.914 55.093 53.050 0.215 0.000 0.966 352 N CB -1.733 36.856 38.487 0.169 0.000 1.090 352 N HN 2.063 nan 8.380 nan 0.000 0.592 353 A N -0.257 122.509 122.820 -0.090 0.000 2.331 353 A HA 0.559 4.877 4.320 -0.004 0.000 0.283 353 A C -0.360 177.078 177.584 -0.243 0.000 1.142 353 A CA -0.119 51.864 52.037 -0.089 0.000 0.812 353 A CB 0.369 19.242 19.000 -0.211 0.000 1.074 353 A HN 0.262 nan 8.150 nan 0.000 0.497 354 W N 0.513 121.683 121.300 -0.216 0.000 2.781 354 W HA 0.611 5.269 4.660 -0.004 0.000 0.345 354 W C 0.067 176.409 176.519 -0.296 0.000 1.085 354 W CA -0.342 56.875 57.345 -0.213 0.000 1.198 354 W CB 2.006 31.415 29.460 -0.085 0.000 1.423 354 W HN 0.844 nan 8.180 nan 0.000 0.532 355 A N 3.233 126.008 122.820 -0.075 0.000 2.260 355 A HA 0.765 5.083 4.320 -0.004 0.000 0.308 355 A C -0.907 176.523 177.584 -0.256 0.000 1.254 355 A CA -0.511 51.334 52.037 -0.321 0.000 0.874 355 A CB -0.089 18.562 19.000 -0.581 0.000 1.153 355 A HN 0.584 nan 8.150 nan 0.000 0.527 356 I N 2.531 122.868 120.570 -0.387 0.000 2.382 356 I HA 0.253 4.420 4.170 -0.004 0.000 0.286 356 I C -0.146 175.638 176.117 -0.554 0.000 1.002 356 I CA -0.168 60.879 61.300 -0.422 0.000 1.135 356 I CB 1.710 39.349 38.000 -0.603 0.000 1.288 356 I HN 0.665 nan 8.210 nan 0.000 0.448 357 E N 5.889 125.902 120.200 -0.312 0.000 2.146 357 E HA 0.396 4.744 4.350 -0.004 0.000 0.282 357 E C -1.359 175.214 176.600 -0.045 0.000 0.989 357 E CA -0.582 55.684 56.400 -0.223 0.000 0.799 357 E CB 1.434 31.117 29.700 -0.028 0.000 1.088 357 E HN 0.255 nan 8.360 nan 0.000 0.397 358 F N 1.932 121.751 119.950 -0.218 0.000 2.388 358 F HA 0.220 4.744 4.527 -0.004 0.000 0.358 358 F C 0.671 176.410 175.800 -0.102 0.000 1.122 358 F CA -1.260 56.542 58.000 -0.330 0.000 1.056 358 F CB 1.257 39.673 39.000 -0.973 0.000 1.155 358 F HN 0.164 nan 8.300 nan 0.000 0.461 359 T N 0.871 115.630 114.554 0.341 0.000 2.855 359 T HA 0.539 4.886 4.350 -0.004 0.000 0.281 359 T C 0.058 175.052 174.700 0.491 0.000 1.007 359 T CA -1.077 61.246 62.100 0.373 0.000 1.009 359 T CB 1.896 70.899 68.868 0.225 0.000 0.983 359 T HN 0.383 nan 8.240 nan 0.000 0.455 360 K N 0.000 120.624 120.400 0.373 0.000 2.780 360 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 360 K CA 0.000 56.390 56.287 0.171 0.000 0.838 360 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 360 K HN 0.000 nan 8.250 nan 0.000 0.543