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 1yox_1_A DATA FIRST_RESID 5 DATA SEQUENCE ELDYRILGES XQTVEIELDP GETVIAEAGA XNYXTGDIRF TARXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XTHFTNEGQG KQHVAFAAPY PGSVVAVDLD DATA SEQUENCE DVGGRLFCQK DSFLCAAYGT RVGIAXXXXX XXXXXXXEGF ILQKLEGDGL DATA SEQUENCE VFVHAGGTLI RRQLNGETLR VDTGCLVAFT DGIDYDVQLA GXXXXXXXXX DATA SEQUENCE XXLLLTTLKG SGTVWLQSLP FSRLAGRIYD ATFRAREEVR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.655 176.600 0.091 0.000 1.382 5 E CA 0.000 56.440 56.400 0.067 0.000 0.976 5 E CB 0.000 29.739 29.700 0.065 0.000 0.812 6 L N 3.430 124.731 121.223 0.130 0.000 2.331 6 L HA 0.336 4.676 4.340 -0.000 0.000 0.278 6 L C -0.487 176.513 176.870 0.217 0.000 1.106 6 L CA -0.424 54.518 54.840 0.170 0.000 0.824 6 L CB 0.469 42.654 42.059 0.211 0.000 1.142 6 L HN 0.310 nan 8.230 nan 0.000 0.443 7 D N 2.238 122.730 120.400 0.152 0.000 2.283 7 D HA 0.506 5.146 4.640 -0.000 0.000 0.248 7 D C -0.747 175.667 176.300 0.190 0.000 1.072 7 D CA 0.237 54.302 54.000 0.107 0.000 0.929 7 D CB 1.688 42.504 40.800 0.026 0.000 1.182 7 D HN 0.391 nan 8.370 nan 0.000 0.433 8 Y N -1.959 118.387 120.300 0.076 0.000 2.641 8 Y HA 0.576 5.126 4.550 0.000 0.000 0.333 8 Y C -1.374 174.557 175.900 0.052 0.000 1.174 8 Y CA -1.367 56.760 58.100 0.045 0.000 1.057 8 Y CB 1.337 39.818 38.460 0.035 0.000 1.322 8 Y HN 0.253 nan 8.280 nan 0.000 0.457 9 R N 2.570 123.175 120.500 0.177 0.000 2.532 9 R HA 0.700 5.040 4.340 -0.000 0.000 0.297 9 R C -1.953 174.465 176.300 0.197 0.000 0.984 9 R CA -0.721 55.450 56.100 0.118 0.000 0.884 9 R CB 1.423 31.748 30.300 0.041 0.000 1.182 9 R HN 0.880 nan 8.270 nan 0.000 0.442 10 I N 6.575 127.277 120.570 0.220 0.000 2.291 10 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 10 I C -0.292 175.877 176.117 0.086 0.000 1.050 10 I CA -0.423 60.968 61.300 0.152 0.000 1.245 10 I CB 0.885 38.995 38.000 0.184 0.000 1.405 10 I HN 0.406 nan 8.210 nan 0.000 0.478 11 L N 6.099 127.355 121.223 0.055 0.000 2.357 11 L HA 0.796 5.136 4.340 -0.000 0.000 0.273 11 L C 0.735 177.626 176.870 0.035 0.000 1.080 11 L CA -0.467 54.397 54.840 0.039 0.000 0.803 11 L CB 1.085 43.164 42.059 0.034 0.000 1.174 11 L HN 0.813 nan 8.230 nan 0.000 0.443 12 G N 1.269 110.087 108.800 0.030 0.000 2.692 12 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 12 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 12 G C 0.163 175.082 174.900 0.032 0.000 1.243 12 G CA -0.054 45.063 45.100 0.028 0.000 0.782 12 G HN 0.747 nan 8.290 nan 0.000 0.625 13 E N 0.405 120.622 120.200 0.028 0.000 2.033 13 E HA 0.196 4.546 4.350 -0.000 0.000 0.194 13 E C 1.395 178.014 176.600 0.031 0.000 0.960 13 E CA 1.030 57.448 56.400 0.029 0.000 0.842 13 E CB -0.441 29.273 29.700 0.024 0.000 0.816 13 E HN 0.517 nan 8.360 nan 0.000 0.468 17 T N 0.223 114.778 114.554 0.002 0.000 2.876 17 T HA 0.615 4.965 4.350 -0.000 0.000 0.289 17 T C -1.730 172.942 174.700 -0.046 0.000 1.014 17 T CA -0.523 61.553 62.100 -0.040 0.000 0.986 17 T CB 1.681 70.521 68.868 -0.046 0.000 1.021 17 T HN 0.337 nan 8.240 nan 0.000 0.458 18 V N 4.721 124.575 119.914 -0.101 0.000 2.370 18 V HA 0.546 4.666 4.120 -0.000 0.000 0.283 18 V C -0.026 175.973 176.094 -0.158 0.000 1.023 18 V CA -0.619 61.601 62.300 -0.134 0.000 0.857 18 V CB 1.203 32.839 31.823 -0.310 0.000 0.985 18 V HN 0.981 nan 8.190 nan 0.000 0.443 19 E N 7.031 127.185 120.200 -0.077 0.000 2.044 19 E HA 0.276 4.626 4.350 -0.000 0.000 0.282 19 E C -0.621 175.983 176.600 0.006 0.000 1.031 19 E CA -0.687 55.675 56.400 -0.063 0.000 0.824 19 E CB 0.731 30.450 29.700 0.031 0.000 1.076 19 E HN 0.614 nan 8.360 nan 0.000 0.395 20 I N 4.307 124.853 120.570 -0.040 0.000 2.396 20 I HA 0.051 4.221 4.170 -0.000 0.000 0.289 20 I C 0.619 176.776 176.117 0.067 0.000 1.056 20 I CA 0.146 61.449 61.300 0.006 0.000 1.365 20 I CB 0.978 38.960 38.000 -0.031 0.000 1.407 20 I HN 0.639 nan 8.210 nan 0.000 0.509 21 E N 7.592 127.845 120.200 0.088 0.000 2.129 21 E HA 0.256 4.606 4.350 -0.000 0.000 0.283 21 E C -1.129 175.464 176.600 -0.011 0.000 1.080 21 E CA -0.403 56.001 56.400 0.006 0.000 0.867 21 E CB 0.582 30.299 29.700 0.030 0.000 1.056 21 E HN 0.462 nan 8.360 nan 0.000 0.404 22 L N 5.240 126.430 121.223 -0.054 0.000 2.277 22 L HA 0.274 4.614 4.340 -0.000 0.000 0.284 22 L C 0.141 176.991 176.870 -0.032 0.000 1.028 22 L CA -0.769 54.067 54.840 -0.007 0.000 0.835 22 L CB 1.072 43.151 42.059 0.033 0.000 1.215 22 L HN 0.395 nan 8.230 nan 0.000 0.425 23 D N 4.585 124.979 120.400 -0.011 0.000 2.357 23 D HA 0.161 4.801 4.640 -0.000 0.000 0.242 23 D C -2.237 174.068 176.300 0.008 0.000 1.153 23 D CA -1.158 52.837 54.000 -0.008 0.000 0.918 23 D CB 1.019 41.822 40.800 0.005 0.000 1.181 23 D HN 0.167 nan 8.370 nan 0.000 0.435 24 P HA 0.097 nan 4.420 nan 0.000 0.264 24 P C 0.718 178.032 177.300 0.023 0.000 1.193 24 P CA 0.623 63.731 63.100 0.013 0.000 0.763 24 P CB 0.632 32.337 31.700 0.009 0.000 0.810 25 G N 2.534 111.351 108.800 0.028 0.000 2.397 25 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.211 25 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.211 25 G C -0.078 174.856 174.900 0.056 0.000 1.077 25 G CA -0.438 44.686 45.100 0.039 0.000 0.649 25 G HN 0.538 nan 8.290 nan 0.000 0.511 26 E N 1.591 121.828 120.200 0.062 0.000 2.373 26 E HA 0.508 4.858 4.350 -0.000 0.000 0.267 26 E C -0.157 176.494 176.600 0.085 0.000 1.032 26 E CA 0.532 56.985 56.400 0.089 0.000 0.889 26 E CB 0.889 30.639 29.700 0.082 0.000 0.984 26 E HN 0.222 nan 8.360 nan 0.000 0.425 27 T N 1.491 116.110 114.554 0.108 0.000 2.932 27 T HA 0.483 4.833 4.350 -0.000 0.000 0.289 27 T C -1.079 173.707 174.700 0.143 0.000 1.039 27 T CA -0.663 61.475 62.100 0.063 0.000 1.024 27 T CB 1.769 70.506 68.868 -0.218 0.000 1.090 27 T HN 0.209 nan 8.240 nan 0.000 0.496 28 V N 3.311 123.312 119.914 0.146 0.000 2.760 28 V HA 0.725 4.845 4.120 -0.000 0.000 0.309 28 V C -1.139 175.000 176.094 0.075 0.000 1.077 28 V CA -1.100 61.261 62.300 0.102 0.000 0.910 28 V CB 1.404 33.251 31.823 0.040 0.000 1.008 28 V HN 0.846 nan 8.190 nan 0.000 0.424 29 I N 4.328 124.881 120.570 -0.029 0.000 2.498 29 I HA 1.037 5.207 4.170 -0.000 0.000 0.301 29 I C -0.182 175.838 176.117 -0.162 0.000 0.984 29 I CA -0.339 60.896 61.300 -0.108 0.000 1.204 29 I CB 1.838 39.726 38.000 -0.188 0.000 1.362 29 I HN 0.874 nan 8.210 nan 0.000 0.471 30 A N 3.467 126.248 122.820 -0.065 0.000 2.605 30 A HA 0.499 4.819 4.320 -0.000 0.000 0.294 30 A C -1.036 176.622 177.584 0.125 0.000 1.062 30 A CA -0.894 51.078 52.037 -0.109 0.000 0.682 30 A CB 1.012 19.627 19.000 -0.643 0.000 1.278 30 A HN 0.889 nan 8.150 nan 0.000 0.410 31 E N 1.426 121.731 120.200 0.175 0.000 2.413 31 E HA 0.438 4.788 4.350 -0.000 0.000 0.263 31 E C 0.493 177.176 176.600 0.138 0.000 1.015 31 E CA 0.020 56.504 56.400 0.139 0.000 0.916 31 E CB 0.554 30.333 29.700 0.132 0.000 0.947 31 E HN 1.225 nan 8.360 nan 0.000 0.440 32 A N 2.903 125.789 122.820 0.111 0.000 2.567 32 A HA 0.367 4.687 4.320 -0.000 0.000 0.240 32 A C 1.439 179.070 177.584 0.079 0.000 1.053 32 A CA 0.392 52.492 52.037 0.105 0.000 0.755 32 A CB -0.805 18.234 19.000 0.065 0.000 0.978 32 A HN 1.286 nan 8.150 nan 0.000 0.507 33 G N 0.592 109.440 108.800 0.081 0.000 2.159 33 G HA2 0.139 4.099 3.960 -0.000 0.000 0.256 33 G HA3 0.139 4.099 3.960 -0.000 0.000 0.256 33 G C 0.608 175.524 174.900 0.026 0.000 0.977 33 G CA 0.681 45.801 45.100 0.034 0.000 0.652 33 G HN 2.109 nan 8.290 nan 0.000 0.531 40 G N 3.756 112.607 108.800 0.084 0.000 4.011 40 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.348 40 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.348 40 G C 0.635 175.572 174.900 0.062 0.000 1.310 40 G CA 0.983 46.121 45.100 0.064 0.000 1.056 40 G HN 0.825 nan 8.290 nan 0.000 0.728 41 D N 1.626 122.059 120.400 0.055 0.000 2.328 41 D HA 0.222 4.862 4.640 -0.000 0.000 0.221 41 D C 1.072 177.409 176.300 0.061 0.000 1.072 41 D CA -0.086 53.942 54.000 0.046 0.000 0.850 41 D CB -0.042 40.776 40.800 0.029 0.000 0.922 41 D HN 0.334 nan 8.370 nan 0.000 0.516 42 I N 1.695 122.322 120.570 0.094 0.000 2.529 42 I HA 0.148 4.318 4.170 -0.000 0.000 0.284 42 I C 0.743 176.956 176.117 0.160 0.000 1.082 42 I CA -0.010 61.373 61.300 0.137 0.000 1.406 42 I CB 0.569 38.678 38.000 0.180 0.000 1.405 42 I HN -0.294 nan 8.210 nan 0.000 0.548 43 R N 6.051 126.632 120.500 0.134 0.000 2.750 43 R HA 0.591 4.931 4.340 -0.000 0.000 0.281 43 R C -0.841 175.496 176.300 0.062 0.000 0.972 43 R CA -0.707 55.428 56.100 0.058 0.000 0.912 43 R CB 2.391 32.660 30.300 -0.053 0.000 1.187 43 R HN 0.530 nan 8.270 nan 0.000 0.464 44 F N -1.369 118.504 119.950 -0.129 0.000 2.579 44 F HA 0.817 5.344 4.527 -0.000 0.000 0.324 44 F C -0.281 175.359 175.800 -0.266 0.000 1.058 44 F CA -0.954 56.833 58.000 -0.354 0.000 0.944 44 F CB 2.259 40.859 39.000 -0.666 0.000 1.245 44 F HN 0.364 nan 8.300 nan 0.000 0.477 45 T N 1.073 115.539 114.554 -0.147 0.000 2.982 45 T HA 0.693 5.043 4.350 -0.000 0.000 0.321 45 T C -1.285 173.390 174.700 -0.041 0.000 1.229 45 T CA -0.373 61.637 62.100 -0.150 0.000 1.044 45 T CB 1.072 69.817 68.868 -0.204 0.000 1.184 45 T HN 1.313 nan 8.240 nan 0.000 0.477 46 A N 4.358 127.170 122.820 -0.013 0.000 2.404 46 A HA 0.707 5.027 4.320 -0.000 0.000 0.273 46 A C 0.716 178.278 177.584 -0.037 0.000 1.144 46 A CA 0.157 52.208 52.037 0.024 0.000 0.806 46 A CB -0.306 18.714 19.000 0.034 0.000 1.080 46 A HN 1.440 nan 8.150 nan 0.000 0.509 77 H N 1.551 120.563 119.070 -0.096 0.000 2.459 77 H HA 0.713 5.269 4.556 -0.000 0.000 0.332 77 H C -0.903 174.325 175.328 -0.167 0.000 1.094 77 H CA -0.968 55.053 56.048 -0.044 0.000 1.224 77 H CB 0.521 30.216 29.762 -0.112 0.000 1.449 77 H HN 0.426 nan 8.280 nan 0.000 0.484 78 F N 1.302 121.354 119.950 0.170 0.000 2.467 78 F HA 0.493 5.020 4.527 -0.000 0.000 0.336 78 F C 0.116 175.972 175.800 0.093 0.000 1.123 78 F CA -0.510 57.597 58.000 0.179 0.000 0.964 78 F CB 1.869 41.016 39.000 0.244 0.000 1.136 78 F HN 0.354 nan 8.300 nan 0.000 0.447 79 T N 1.862 116.532 114.554 0.193 0.000 2.893 79 T HA 0.219 4.569 4.350 -0.000 0.000 0.293 79 T C -0.629 174.124 174.700 0.089 0.000 1.027 79 T CA -1.005 61.152 62.100 0.095 0.000 0.988 79 T CB 1.580 70.450 68.868 0.003 0.000 1.043 79 T HN 0.564 nan 8.240 nan 0.000 0.461 80 N N 1.560 120.300 118.700 0.067 0.000 2.402 80 N HA 0.062 4.801 4.740 -0.000 0.000 0.259 80 N C 0.525 176.052 175.510 0.027 0.000 1.167 80 N CA -0.166 52.912 53.050 0.047 0.000 0.949 80 N CB 0.462 38.966 38.487 0.030 0.000 1.212 80 N HN 0.447 nan 8.380 nan 0.000 0.493 81 E N 2.094 122.308 120.200 0.024 0.000 2.489 81 E HA 0.152 4.502 4.350 -0.000 0.000 0.193 81 E C 0.779 177.383 176.600 0.006 0.000 1.057 81 E CA 0.033 56.438 56.400 0.007 0.000 0.866 81 E CB 0.432 30.130 29.700 -0.003 0.000 0.916 81 E HN 0.732 nan 8.360 nan 0.000 0.500 82 G N 0.118 108.925 108.800 0.012 0.000 3.099 82 G HA2 0.353 4.313 3.960 -0.000 0.000 0.151 82 G HA3 0.353 4.313 3.960 -0.000 0.000 0.151 82 G C -0.888 174.016 174.900 0.007 0.000 1.265 82 G CA -0.495 44.610 45.100 0.009 0.000 0.981 82 G HN 0.159 nan 8.290 nan 0.000 0.601 83 Q N -1.174 118.630 119.800 0.006 0.000 3.484 83 Q HA 0.608 4.948 4.340 -0.000 0.000 0.255 83 Q C -0.459 175.543 176.000 0.003 0.000 0.909 83 Q CA -0.656 55.149 55.803 0.004 0.000 0.774 83 Q CB 1.093 29.833 28.738 0.005 0.000 1.431 83 Q HN 0.918 nan 8.270 nan 0.000 0.423 84 G N 1.140 109.938 108.800 -0.003 0.000 2.646 84 G HA2 0.448 4.408 3.960 -0.000 0.000 0.291 84 G HA3 0.448 4.408 3.960 -0.000 0.000 0.291 84 G C -1.551 173.330 174.900 -0.032 0.000 1.445 84 G CA -1.143 43.952 45.100 -0.009 0.000 0.814 84 G HN 0.214 nan 8.290 nan 0.000 0.495 85 K N 1.900 122.273 120.400 -0.046 0.000 2.315 85 K HA 0.324 4.644 4.320 -0.000 0.000 0.291 85 K C -0.600 175.856 176.600 -0.240 0.000 1.074 85 K CA -0.250 55.975 56.287 -0.104 0.000 0.936 85 K CB 1.237 33.697 32.500 -0.067 0.000 1.049 85 K HN 0.391 nan 8.250 nan 0.000 0.471 86 Q N 2.216 121.843 119.800 -0.288 0.000 2.306 86 Q HA 0.429 4.769 4.340 -0.000 0.000 0.269 86 Q C -0.313 175.369 176.000 -0.530 0.000 1.053 86 Q CA -0.606 54.996 55.803 -0.333 0.000 0.879 86 Q CB 1.839 30.525 28.738 -0.086 0.000 1.344 86 Q HN 0.612 nan 8.270 nan 0.000 0.464 87 H N -0.399 118.701 119.070 0.050 0.000 2.679 87 H HA 0.588 5.144 4.556 -0.000 0.000 0.360 87 H C -0.902 174.406 175.328 -0.033 0.000 1.105 87 H CA -0.586 55.483 56.048 0.034 0.000 1.196 87 H CB 1.808 31.630 29.762 0.100 0.000 1.636 87 H HN 0.199 nan 8.280 nan 0.000 0.531 88 V N 0.965 120.843 119.914 -0.060 0.000 2.569 88 V HA 0.608 4.728 4.120 -0.000 0.000 0.301 88 V C 0.148 175.842 176.094 -0.667 0.000 1.044 88 V CA -0.990 61.074 62.300 -0.393 0.000 0.874 88 V CB 1.350 32.943 31.823 -0.385 0.000 1.002 88 V HN 0.937 nan 8.190 nan 0.000 0.424 89 A N 4.443 126.580 122.820 -1.138 0.000 2.312 89 A HA 0.972 5.292 4.320 -0.000 0.000 0.326 89 A C -1.112 175.766 177.584 -1.176 0.000 1.172 89 A CA -0.291 51.131 52.037 -1.026 0.000 0.821 89 A CB 0.696 18.959 19.000 -1.227 0.000 1.166 89 A HN 0.679 nan 8.150 nan 0.000 0.493 90 F N 0.339 120.010 119.950 -0.466 0.000 2.576 90 F HA 0.740 5.267 4.527 -0.000 0.000 0.313 90 F C 0.381 175.999 175.800 -0.304 0.000 1.078 90 F CA -0.155 57.609 58.000 -0.393 0.000 0.921 90 F CB 2.622 41.372 39.000 -0.416 0.000 1.232 90 F HN 0.810 nan 8.300 nan 0.000 0.459 91 A N 1.123 123.890 122.820 -0.087 0.000 2.574 91 A HA 0.855 5.175 4.320 -0.000 0.000 0.297 91 A C -1.237 176.217 177.584 -0.217 0.000 1.062 91 A CA -0.595 51.353 52.037 -0.148 0.000 0.686 91 A CB 0.967 19.887 19.000 -0.134 0.000 1.285 91 A HN 1.115 nan 8.150 nan 0.000 0.403 92 A N 1.768 124.332 122.820 -0.426 0.000 2.366 92 A HA 0.682 5.002 4.320 -0.000 0.000 0.249 92 A C -1.684 175.640 177.584 -0.433 0.000 1.084 92 A CA -0.996 50.674 52.037 -0.611 0.000 0.794 92 A CB -0.243 17.880 19.000 -1.462 0.000 1.034 92 A HN 0.601 nan 8.150 nan 0.000 0.491 93 P HA 0.210 nan 4.420 nan 0.000 0.249 93 P C -1.219 176.243 177.300 0.271 0.000 1.544 93 P CA 0.465 63.576 63.100 0.019 0.000 0.932 93 P CB -0.697 31.027 31.700 0.041 0.000 1.524 94 Y N -2.851 117.467 120.300 0.030 0.000 2.592 94 Y HA 0.682 5.232 4.550 -0.000 0.000 0.334 94 Y C -3.006 173.003 175.900 0.183 0.000 1.136 94 Y CA -3.307 54.899 58.100 0.177 0.000 1.042 94 Y CB 0.120 38.800 38.460 0.367 0.000 1.325 94 Y HN -0.315 nan 8.280 nan 0.000 0.457 95 P HA 0.486 nan 4.420 nan 0.000 0.271 95 P C 0.056 177.495 177.300 0.233 0.000 1.216 95 P CA 0.679 63.893 63.100 0.190 0.000 0.771 95 P CB 1.416 33.210 31.700 0.157 0.000 0.864 96 G N 1.230 110.147 108.800 0.195 0.000 2.345 96 G HA2 0.374 4.334 3.960 -0.000 0.000 0.285 96 G HA3 0.374 4.334 3.960 -0.000 0.000 0.285 96 G C -1.279 173.596 174.900 -0.042 0.000 1.297 96 G CA -0.251 44.848 45.100 -0.001 0.000 0.875 96 G HN 0.688 nan 8.290 nan 0.000 0.506 97 S N -1.322 114.240 115.700 -0.230 0.000 2.578 97 S HA 0.795 5.265 4.470 -0.000 0.000 0.301 97 S C -0.439 174.088 174.600 -0.121 0.000 1.091 97 S CA -0.652 57.489 58.200 -0.098 0.000 1.032 97 S CB 1.913 65.091 63.200 -0.037 0.000 1.064 97 S HN 1.274 nan 8.310 nan 0.000 0.508 98 V N 2.331 122.247 119.914 0.004 0.000 2.427 98 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 98 V C -0.416 175.679 176.094 0.001 0.000 1.034 98 V CA -0.688 61.622 62.300 0.018 0.000 0.893 98 V CB 1.434 33.285 31.823 0.047 0.000 0.982 98 V HN 0.834 nan 8.190 nan 0.000 0.452 99 V N 3.463 123.343 119.914 -0.056 0.000 2.417 99 V HA 0.703 4.823 4.120 -0.000 0.000 0.291 99 V C 0.433 176.392 176.094 -0.225 0.000 1.024 99 V CA -0.761 61.472 62.300 -0.112 0.000 0.861 99 V CB 1.483 33.187 31.823 -0.200 0.000 0.985 99 V HN 0.961 nan 8.190 nan 0.000 0.436 100 A N 4.781 127.474 122.820 -0.213 0.000 2.302 100 A HA 0.681 5.001 4.320 -0.000 0.000 0.295 100 A C -0.060 177.252 177.584 -0.453 0.000 1.235 100 A CA -0.385 51.359 52.037 -0.489 0.000 0.876 100 A CB 0.554 19.288 19.000 -0.443 0.000 1.133 100 A HN 1.504 nan 8.150 nan 0.000 0.533 101 V N 1.401 120.948 119.914 -0.612 0.000 2.326 101 V HA 0.373 4.493 4.120 -0.000 0.000 0.281 101 V C -0.357 175.517 176.094 -0.366 0.000 1.015 101 V CA -0.932 61.113 62.300 -0.426 0.000 0.823 101 V CB 1.206 32.737 31.823 -0.487 0.000 1.009 101 V HN 0.748 nan 8.190 nan 0.000 0.436 102 D N 4.375 124.645 120.400 -0.216 0.000 2.368 102 D HA 0.062 4.702 4.640 -0.000 0.000 0.268 102 D C 1.053 177.285 176.300 -0.113 0.000 1.298 102 D CA -0.093 53.823 54.000 -0.141 0.000 0.938 102 D CB 1.265 42.035 40.800 -0.050 0.000 1.101 102 D HN 0.453 nan 8.370 nan 0.000 0.509 103 L N 4.093 125.236 121.223 -0.134 0.000 2.089 103 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 103 L C 2.050 178.885 176.870 -0.059 0.000 1.079 103 L CA 1.891 56.668 54.840 -0.106 0.000 0.758 103 L CB -1.142 40.849 42.059 -0.113 0.000 0.891 103 L HN 0.620 nan 8.230 nan 0.000 0.433 104 D N -1.472 118.902 120.400 -0.044 0.000 2.218 104 D HA -0.216 4.424 4.640 -0.000 0.000 0.204 104 D C 1.400 177.698 176.300 -0.003 0.000 0.976 104 D CA 1.142 55.130 54.000 -0.021 0.000 0.853 104 D CB -0.390 40.401 40.800 -0.015 0.000 0.939 104 D HN 0.278 nan 8.370 nan 0.000 0.481 105 D N -0.492 119.908 120.400 0.000 0.000 2.350 105 D HA -0.058 4.582 4.640 -0.000 0.000 0.216 105 D C 1.139 177.465 176.300 0.043 0.000 0.968 105 D CA 1.038 55.054 54.000 0.025 0.000 0.894 105 D CB 0.399 41.220 40.800 0.036 0.000 0.909 105 D HN 0.442 nan 8.370 nan 0.000 0.520 106 V N -4.654 115.279 119.914 0.032 0.000 2.967 106 V HA 0.587 4.707 4.120 -0.000 0.000 0.364 106 V C 0.945 177.061 176.094 0.036 0.000 1.373 106 V CA -0.187 62.146 62.300 0.055 0.000 1.193 106 V CB 0.291 32.166 31.823 0.085 0.000 1.236 106 V HN 0.052 nan 8.190 nan 0.000 0.582 107 G N 0.315 109.128 108.800 0.021 0.000 2.176 107 G HA2 0.081 4.041 3.960 -0.000 0.000 0.252 107 G HA3 0.081 4.041 3.960 -0.000 0.000 0.252 107 G C 1.270 176.164 174.900 -0.010 0.000 1.024 107 G CA 0.398 45.507 45.100 0.015 0.000 0.755 107 G HN 2.305 nan 8.290 nan 0.000 0.507 108 G N -1.362 107.420 108.800 -0.029 0.000 2.203 108 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.263 108 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.263 108 G C 0.216 175.062 174.900 -0.090 0.000 1.012 108 G CA 1.538 46.604 45.100 -0.057 0.000 0.749 108 G HN 1.429 nan 8.290 nan 0.000 0.512 109 R N -1.346 119.097 120.500 -0.096 0.000 2.626 109 R HA 0.739 5.079 4.340 -0.000 0.000 0.274 109 R C -1.884 174.308 176.300 -0.180 0.000 1.031 109 R CA -0.952 55.041 56.100 -0.179 0.000 0.898 109 R CB 1.421 31.620 30.300 -0.169 0.000 1.222 109 R HN 0.520 nan 8.270 nan 0.000 0.455 110 L N 3.702 124.729 121.223 -0.326 0.000 2.614 110 L HA 0.488 4.828 4.340 -0.000 0.000 0.264 110 L C -1.865 174.743 176.870 -0.438 0.000 0.940 110 L CA -0.269 54.417 54.840 -0.257 0.000 0.903 110 L CB 1.537 43.474 42.059 -0.204 0.000 1.306 110 L HN 0.503 nan 8.230 nan 0.000 0.410 111 F N 4.329 124.017 119.950 -0.437 0.000 2.394 111 F HA 0.688 5.215 4.527 -0.000 0.000 0.340 111 F C 0.580 176.096 175.800 -0.474 0.000 1.105 111 F CA -0.188 57.456 58.000 -0.593 0.000 1.124 111 F CB 1.370 39.656 39.000 -1.191 0.000 1.145 111 F HN 0.722 nan 8.300 nan 0.000 0.505 112 C N 2.967 122.195 119.300 -0.119 0.000 3.082 112 C HA 0.474 4.934 4.460 -0.000 0.000 0.324 112 C C -0.782 174.216 174.990 0.014 0.000 1.210 112 C CA -1.007 58.000 59.018 -0.019 0.000 1.366 112 C CB 1.291 29.016 27.740 -0.026 0.000 1.756 112 C HN 0.902 nan 8.230 nan 0.000 0.485 113 Q N 2.793 122.648 119.800 0.092 0.000 2.313 113 Q HA 0.119 4.459 4.340 -0.000 0.000 0.266 113 Q C 1.129 177.139 176.000 0.016 0.000 0.989 113 Q CA 0.192 56.017 55.803 0.036 0.000 0.890 113 Q CB 0.925 29.805 28.738 0.237 0.000 1.200 113 Q HN 0.957 nan 8.270 nan 0.000 0.396 114 K N 3.486 123.834 120.400 -0.088 0.000 2.074 114 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 114 K C 0.857 177.481 176.600 0.041 0.000 1.048 114 K CA 1.956 58.208 56.287 -0.059 0.000 0.926 114 K CB 0.189 32.615 32.500 -0.123 0.000 0.713 114 K HN 0.669 nan 8.250 nan 0.000 0.444 115 D N -0.022 120.418 120.400 0.067 0.000 2.182 115 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 115 D C 1.654 178.097 176.300 0.238 0.000 0.986 115 D CA 1.103 55.178 54.000 0.124 0.000 0.847 115 D CB -0.023 40.857 40.800 0.134 0.000 0.942 115 D HN 0.123 nan 8.370 nan 0.000 0.467 116 S N -0.383 115.461 115.700 0.241 0.000 2.527 116 S HA 0.015 4.485 4.470 -0.000 0.000 0.222 116 S C 0.569 175.271 174.600 0.170 0.000 0.985 116 S CA -0.490 57.860 58.200 0.250 0.000 0.921 116 S CB 0.004 63.334 63.200 0.217 0.000 0.772 116 S HN 0.240 nan 8.310 nan 0.000 0.529 117 F N 2.103 122.055 119.950 0.004 0.000 2.504 117 F HA 0.251 4.778 4.527 -0.000 0.000 0.369 117 F C 0.796 176.561 175.800 -0.059 0.000 1.082 117 F CA -0.087 57.883 58.000 -0.050 0.000 1.216 117 F CB 0.363 39.317 39.000 -0.076 0.000 1.108 117 F HN -0.040 nan 8.300 nan 0.000 0.554 118 L N 5.657 126.486 121.223 -0.658 0.000 2.435 118 L HA 0.218 4.558 4.340 -0.000 0.000 0.195 118 L C -0.033 176.344 176.870 -0.822 0.000 1.072 118 L CA 0.643 55.170 54.840 -0.521 0.000 0.833 118 L CB 0.617 42.491 42.059 -0.308 0.000 1.081 118 L HN 0.859 nan 8.230 nan 0.000 0.485 119 C N -2.271 116.396 119.300 -1.055 0.000 3.253 119 C HA 0.800 5.260 4.460 -0.000 0.000 0.342 119 C C -0.890 173.841 174.990 -0.430 0.000 1.306 119 C CA -0.661 57.868 59.018 -0.815 0.000 1.207 119 C CB 0.820 28.012 27.740 -0.913 0.000 1.479 119 C HN 0.359 nan 8.230 nan 0.000 0.469 120 A N 0.670 123.382 122.820 -0.180 0.000 2.549 120 A HA 0.959 5.279 4.320 -0.000 0.000 0.297 120 A C -0.150 177.469 177.584 0.059 0.000 1.061 120 A CA 0.170 52.211 52.037 0.006 0.000 0.690 120 A CB 1.071 20.116 19.000 0.075 0.000 1.287 120 A HN 2.754 nan 8.150 nan 0.000 0.402 121 A N 1.021 123.895 122.820 0.090 0.000 2.545 121 A HA 0.411 4.731 4.320 -0.000 0.000 0.253 121 A C 0.036 177.688 177.584 0.113 0.000 1.074 121 A CA 0.119 52.220 52.037 0.107 0.000 0.760 121 A CB -0.600 18.445 19.000 0.075 0.000 1.005 121 A HN 1.562 nan 8.150 nan 0.000 0.506 122 Y N 2.461 122.776 120.300 0.026 0.000 2.810 122 Y HA 0.251 4.801 4.550 -0.000 0.000 0.332 122 Y C 1.216 177.132 175.900 0.026 0.000 1.243 122 Y CA 1.143 59.260 58.100 0.030 0.000 1.537 122 Y CB 0.074 38.572 38.460 0.063 0.000 1.265 122 Y HN 1.675 nan 8.280 nan 0.000 0.572 123 G N 3.605 112.112 108.800 -0.488 0.000 2.325 123 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.248 123 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.248 123 G C -0.306 174.483 174.900 -0.185 0.000 1.108 123 G CA -0.038 44.796 45.100 -0.443 0.000 0.881 123 G HN 0.891 nan 8.290 nan 0.000 0.494 124 T N 0.182 114.673 114.554 -0.106 0.000 2.824 124 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 124 T C 0.367 175.025 174.700 -0.070 0.000 0.993 124 T CA -0.614 61.444 62.100 -0.070 0.000 0.967 124 T CB 1.591 70.445 68.868 -0.023 0.000 0.960 124 T HN 0.472 nan 8.240 nan 0.000 0.441 125 R N 2.888 123.337 120.500 -0.085 0.000 2.308 125 R HA 0.538 4.878 4.340 -0.000 0.000 0.305 125 R C 0.624 176.859 176.300 -0.109 0.000 1.053 125 R CA -0.325 55.722 56.100 -0.087 0.000 0.957 125 R CB 0.538 30.786 30.300 -0.086 0.000 1.022 125 R HN 0.570 nan 8.270 nan 0.000 0.461 126 V N 2.255 122.099 119.914 -0.116 0.000 6.864 126 V HA 0.786 4.906 4.120 -0.000 0.000 0.260 126 V C 0.752 176.757 176.094 -0.149 0.000 1.672 126 V CA 0.214 62.415 62.300 -0.166 0.000 0.602 126 V CB -0.700 30.983 31.823 -0.234 0.000 1.589 126 V HN 0.983 nan 8.190 nan 0.000 0.353 127 G N 0.057 108.766 108.800 -0.151 0.000 2.795 127 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.664 127 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.664 127 G C -0.915 173.920 174.900 -0.109 0.000 1.381 127 G CA -0.195 44.838 45.100 -0.112 0.000 0.853 127 G HN 1.500 nan 8.290 nan 0.000 0.545 128 I N -0.171 120.357 120.570 -0.070 0.000 3.062 128 I HA 0.922 5.092 4.170 -0.000 0.000 0.318 128 I C 0.889 177.011 176.117 0.009 0.000 1.026 128 I CA -0.170 61.103 61.300 -0.046 0.000 1.096 128 I CB 1.225 39.204 38.000 -0.035 0.000 1.348 128 I HN 1.724 nan 8.210 nan 0.000 0.543 143 G N 0.989 109.824 108.800 0.058 0.000 2.651 143 G HA2 0.224 4.184 3.960 -0.000 0.000 0.260 143 G HA3 0.224 4.184 3.960 -0.000 0.000 0.260 143 G C 0.009 174.987 174.900 0.131 0.000 1.216 143 G CA -0.554 44.608 45.100 0.103 0.000 0.913 143 G HN 0.335 nan 8.290 nan 0.000 0.535 144 F N -0.074 119.904 119.950 0.046 0.000 2.623 144 F HA 0.244 4.771 4.527 -0.000 0.000 0.386 144 F C 0.231 176.067 175.800 0.060 0.000 1.068 144 F CA 0.135 58.169 58.000 0.057 0.000 1.265 144 F CB 0.157 39.194 39.000 0.062 0.000 1.026 144 F HN 0.124 nan 8.300 nan 0.000 0.568 145 I N 7.546 127.695 120.570 -0.703 0.000 2.465 145 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 145 I C -1.186 174.436 176.117 -0.826 0.000 1.014 145 I CA -1.082 59.883 61.300 -0.559 0.000 1.093 145 I CB 1.803 39.645 38.000 -0.264 0.000 1.267 145 I HN 0.510 nan 8.210 nan 0.000 0.431 146 L N 6.834 127.753 121.223 -0.507 0.000 2.307 146 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 146 L C -0.655 176.149 176.870 -0.109 0.000 1.023 146 L CA 0.156 54.840 54.840 -0.260 0.000 0.810 146 L CB 1.275 43.325 42.059 -0.014 0.000 1.231 146 L HN 0.543 nan 8.230 nan 0.000 0.423 147 Q N 3.814 123.551 119.800 -0.105 0.000 2.301 147 Q HA 0.431 4.771 4.340 -0.000 0.000 0.267 147 Q C -1.205 174.711 176.000 -0.139 0.000 1.035 147 Q CA -0.910 54.822 55.803 -0.119 0.000 0.856 147 Q CB 2.715 31.348 28.738 -0.174 0.000 1.337 147 Q HN 0.485 nan 8.270 nan 0.000 0.450 148 K N 2.507 122.789 120.400 -0.196 0.000 2.221 148 K HA 0.571 4.891 4.320 -0.000 0.000 0.258 148 K C -1.528 174.892 176.600 -0.299 0.000 0.944 148 K CA -0.413 55.650 56.287 -0.374 0.000 0.823 148 K CB 0.789 33.055 32.500 -0.391 0.000 1.113 148 K HN 0.526 nan 8.250 nan 0.000 0.431 149 L N 4.183 125.208 121.223 -0.329 0.000 2.410 149 L HA 0.510 4.849 4.340 -0.000 0.000 0.270 149 L C -0.724 176.007 176.870 -0.233 0.000 0.983 149 L CA -0.757 53.954 54.840 -0.215 0.000 0.822 149 L CB 1.910 43.891 42.059 -0.130 0.000 1.285 149 L HN 0.789 nan 8.230 nan 0.000 0.409 150 E N 2.172 122.267 120.200 -0.175 0.000 2.366 150 E HA 0.851 5.201 4.350 -0.000 0.000 0.278 150 E C -0.682 175.849 176.600 -0.114 0.000 0.923 150 E CA -0.777 55.531 56.400 -0.154 0.000 0.761 150 E CB 3.107 32.711 29.700 -0.160 0.000 1.231 150 E HN 0.699 nan 8.360 nan 0.000 0.443 151 G N 1.735 110.475 108.800 -0.100 0.000 2.368 151 G HA2 0.072 4.032 3.960 -0.000 0.000 0.269 151 G HA3 0.072 4.032 3.960 -0.000 0.000 0.269 151 G C -0.970 173.886 174.900 -0.074 0.000 1.291 151 G CA 0.098 45.147 45.100 -0.085 0.000 0.903 151 G HN 0.609 nan 8.290 nan 0.000 0.483 152 D N -0.291 120.070 120.400 -0.066 0.000 2.500 152 D HA 0.308 4.948 4.640 -0.000 0.000 0.217 152 D C 1.111 177.382 176.300 -0.050 0.000 1.159 152 D CA 0.888 54.857 54.000 -0.051 0.000 0.828 152 D CB 0.794 41.570 40.800 -0.040 0.000 1.039 152 D HN 0.797 nan 8.370 nan 0.000 0.512 153 G N 0.614 109.378 108.800 -0.061 0.000 2.606 153 G HA2 0.476 4.436 3.960 -0.000 0.000 0.262 153 G HA3 0.476 4.436 3.960 -0.000 0.000 0.262 153 G C -0.585 174.255 174.900 -0.101 0.000 1.394 153 G CA -0.560 44.509 45.100 -0.051 0.000 1.044 153 G HN 0.016 nan 8.290 nan 0.000 0.553 154 L N 0.072 121.232 121.223 -0.106 0.000 2.326 154 L HA 0.566 4.906 4.340 -0.000 0.000 0.278 154 L C 0.237 176.850 176.870 -0.428 0.000 1.092 154 L CA -0.509 54.149 54.840 -0.304 0.000 0.810 154 L CB 1.028 42.934 42.059 -0.256 0.000 1.153 154 L HN 0.162 nan 8.230 nan 0.000 0.439 155 V N 4.326 123.830 119.914 -0.683 0.000 2.864 155 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 155 V C -1.143 174.324 176.094 -1.045 0.000 1.073 155 V CA -0.530 61.392 62.300 -0.630 0.000 0.956 155 V CB 2.325 33.943 31.823 -0.340 0.000 1.023 155 V HN 0.523 nan 8.190 nan 0.000 0.435 156 F N 4.973 124.661 119.950 -0.437 0.000 2.507 156 F HA 0.682 5.209 4.527 -0.000 0.000 0.328 156 F C -0.078 175.456 175.800 -0.443 0.000 1.136 156 F CA -0.785 56.950 58.000 -0.443 0.000 0.930 156 F CB 2.066 40.798 39.000 -0.447 0.000 1.166 156 F HN 0.423 nan 8.300 nan 0.000 0.436 157 V N -0.267 119.520 119.914 -0.212 0.000 2.769 157 V HA 0.637 4.757 4.120 -0.000 0.000 0.312 157 V C -1.263 174.798 176.094 -0.055 0.000 1.061 157 V CA -0.795 61.407 62.300 -0.163 0.000 0.931 157 V CB 1.767 33.459 31.823 -0.219 0.000 1.010 157 V HN 0.844 nan 8.190 nan 0.000 0.433 158 H N 2.978 121.990 119.070 -0.098 0.000 2.459 158 H HA 0.806 5.362 4.556 -0.000 0.000 0.332 158 H C -0.098 175.234 175.328 0.007 0.000 1.094 158 H CA 0.232 56.231 56.048 -0.082 0.000 1.224 158 H CB 1.694 31.354 29.762 -0.171 0.000 1.449 158 H HN 1.230 nan 8.280 nan 0.000 0.484 159 A N 4.387 126.931 122.820 -0.460 0.000 2.277 159 A HA 0.511 4.831 4.320 -0.000 0.000 0.318 159 A C 0.576 177.935 177.584 -0.375 0.000 1.339 159 A CA -0.241 51.655 52.037 -0.236 0.000 0.875 159 A CB 0.048 19.010 19.000 -0.063 0.000 1.158 159 A HN 0.960 nan 8.150 nan 0.000 0.514 160 G N 1.457 110.259 108.800 0.004 0.000 2.432 160 G HA2 0.519 4.479 3.960 -0.000 0.000 0.239 160 G HA3 0.519 4.479 3.960 -0.000 0.000 0.239 160 G C 1.052 176.033 174.900 0.135 0.000 1.291 160 G CA 0.672 45.921 45.100 0.248 0.000 0.863 160 G HN 2.150 nan 8.290 nan 0.000 0.560 161 G N 1.501 110.380 108.800 0.132 0.000 2.596 161 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.304 161 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.304 161 G C 0.585 175.511 174.900 0.043 0.000 1.189 161 G CA 0.652 45.804 45.100 0.087 0.000 0.986 161 G HN 1.349 nan 8.290 nan 0.000 0.548 162 T N 1.755 116.335 114.554 0.045 0.000 2.851 162 T HA 0.457 4.806 4.350 -0.000 0.000 0.298 162 T C 0.352 175.074 174.700 0.036 0.000 0.977 162 T CA 0.175 62.296 62.100 0.035 0.000 1.126 162 T CB 1.515 70.404 68.868 0.035 0.000 0.916 162 T HN 0.929 nan 8.240 nan 0.000 0.529 163 L N 5.282 126.525 121.223 0.033 0.000 2.360 163 L HA 0.488 4.828 4.340 -0.000 0.000 0.276 163 L C -0.868 176.043 176.870 0.068 0.000 1.121 163 L CA 0.101 54.977 54.840 0.059 0.000 0.845 163 L CB -0.129 41.972 42.059 0.069 0.000 1.143 163 L HN 0.562 nan 8.230 nan 0.000 0.452 164 I N 5.289 125.908 120.570 0.082 0.000 2.411 164 I HA 0.438 4.608 4.170 -0.000 0.000 0.284 164 I C -0.356 175.775 176.117 0.024 0.000 1.012 164 I CA -0.736 60.591 61.300 0.046 0.000 1.119 164 I CB 1.391 39.409 38.000 0.030 0.000 1.261 164 I HN 0.587 nan 8.210 nan 0.000 0.448 165 R N 6.437 126.914 120.500 -0.039 0.000 2.346 165 R HA 0.666 5.006 4.340 -0.000 0.000 0.311 165 R C -1.043 175.140 176.300 -0.196 0.000 0.983 165 R CA -0.280 55.701 56.100 -0.199 0.000 0.880 165 R CB 1.079 31.222 30.300 -0.261 0.000 1.100 165 R HN 0.588 nan 8.270 nan 0.000 0.453 166 R N 2.809 123.161 120.500 -0.247 0.000 2.621 166 R HA 0.276 4.616 4.340 -0.000 0.000 0.284 166 R C -0.972 175.213 176.300 -0.191 0.000 0.998 166 R CA -0.999 54.998 56.100 -0.171 0.000 0.895 166 R CB 2.155 32.390 30.300 -0.108 0.000 1.195 166 R HN 0.593 nan 8.270 nan 0.000 0.450 167 Q N 2.754 122.470 119.800 -0.140 0.000 2.274 167 Q HA 0.297 4.637 4.340 -0.000 0.000 0.256 167 Q C -0.755 175.203 176.000 -0.070 0.000 0.927 167 Q CA -0.641 55.097 55.803 -0.107 0.000 0.939 167 Q CB 1.666 30.353 28.738 -0.084 0.000 1.201 167 Q HN 0.204 nan 8.270 nan 0.000 0.426 168 L N 3.364 124.554 121.223 -0.054 0.000 2.307 168 L HA 0.360 4.700 4.340 -0.000 0.000 0.284 168 L C -0.486 176.372 176.870 -0.020 0.000 1.023 168 L CA -0.187 54.632 54.840 -0.035 0.000 0.810 168 L CB 1.211 43.251 42.059 -0.031 0.000 1.231 168 L HN 0.442 nan 8.230 nan 0.000 0.423 169 N N 3.032 121.721 118.700 -0.019 0.000 2.790 169 N HA 0.438 5.178 4.740 -0.000 0.000 0.256 169 N C 0.867 176.370 175.510 -0.010 0.000 1.409 169 N CA 0.458 53.501 53.050 -0.011 0.000 0.799 169 N CB 1.499 39.978 38.487 -0.012 0.000 1.170 169 N HN 0.795 nan 8.380 nan 0.000 0.507 170 G N 1.095 109.890 108.800 -0.008 0.000 2.435 170 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.245 170 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.245 170 G C 0.094 174.986 174.900 -0.015 0.000 1.073 170 G CA 0.646 45.741 45.100 -0.009 0.000 0.638 170 G HN 0.627 nan 8.290 nan 0.000 0.521 171 E N 0.982 121.172 120.200 -0.018 0.000 2.508 171 E HA 0.337 4.687 4.350 -0.000 0.000 0.266 171 E C -0.351 176.234 176.600 -0.026 0.000 1.010 171 E CA 0.753 57.140 56.400 -0.022 0.000 0.955 171 E CB 0.139 29.825 29.700 -0.024 0.000 0.946 171 E HN 0.172 nan 8.360 nan 0.000 0.454 172 T N 2.516 117.053 114.554 -0.028 0.000 2.795 172 T HA 0.420 4.770 4.350 -0.000 0.000 0.282 172 T C -0.769 173.909 174.700 -0.037 0.000 0.980 172 T CA -0.663 61.417 62.100 -0.034 0.000 1.012 172 T CB 0.707 69.556 68.868 -0.032 0.000 0.936 172 T HN 0.338 nan 8.240 nan 0.000 0.457 173 L N 4.117 125.313 121.223 -0.046 0.000 2.362 173 L HA 0.607 4.947 4.340 -0.000 0.000 0.275 173 L C -0.609 176.229 176.870 -0.053 0.000 0.998 173 L CA -0.476 54.336 54.840 -0.047 0.000 0.820 173 L CB 1.309 43.337 42.059 -0.052 0.000 1.270 173 L HN 0.528 nan 8.230 nan 0.000 0.415 174 R N 3.954 124.427 120.500 -0.046 0.000 2.589 174 R HA 0.848 5.188 4.340 -0.000 0.000 0.293 174 R C -1.536 174.735 176.300 -0.048 0.000 0.963 174 R CA -1.014 55.056 56.100 -0.049 0.000 0.905 174 R CB 2.289 32.564 30.300 -0.042 0.000 1.144 174 R HN 0.438 nan 8.270 nan 0.000 0.459 175 V N 1.833 121.713 119.914 -0.057 0.000 2.711 175 V HA 0.021 4.141 4.120 -0.000 0.000 0.304 175 V C -0.883 175.172 176.094 -0.066 0.000 1.097 175 V CA -0.950 61.318 62.300 -0.054 0.000 0.906 175 V CB 2.223 34.008 31.823 -0.062 0.000 1.015 175 V HN 0.768 nan 8.190 nan 0.000 0.427 176 D N 2.970 123.340 120.400 -0.050 0.000 2.520 176 D HA -0.039 4.601 4.640 -0.000 0.000 0.243 176 D C 1.415 177.660 176.300 -0.091 0.000 1.160 176 D CA 1.351 55.316 54.000 -0.059 0.000 0.877 176 D CB 1.533 42.313 40.800 -0.033 0.000 1.150 176 D HN 0.676 nan 8.370 nan 0.000 0.494 177 T N 2.196 116.658 114.554 -0.154 0.000 2.720 177 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 177 T C 1.919 176.457 174.700 -0.270 0.000 1.037 177 T CA 1.865 63.783 62.100 -0.303 0.000 1.144 177 T CB -0.625 67.966 68.868 -0.462 0.000 0.864 177 T HN 0.555 nan 8.240 nan 0.000 0.444 178 G N -0.462 108.265 108.800 -0.121 0.000 2.470 178 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 178 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 178 G C 1.748 176.699 174.900 0.086 0.000 1.121 178 G CA 0.990 46.107 45.100 0.027 0.000 0.766 178 G HN 0.627 nan 8.290 nan 0.000 0.553 179 C N -0.148 119.179 119.300 0.045 0.000 2.576 179 C HA 0.337 4.797 4.460 -0.000 0.000 0.267 179 C C 0.843 175.901 174.990 0.113 0.000 1.364 179 C CA -1.083 57.982 59.018 0.079 0.000 1.723 179 C CB -1.378 26.388 27.740 0.045 0.000 1.778 179 C HN 0.308 nan 8.230 nan 0.000 0.572 180 L N 0.594 121.890 121.223 0.121 0.000 2.361 180 L HA 0.234 4.574 4.340 -0.000 0.000 0.278 180 L C 0.752 177.794 176.870 0.287 0.000 1.113 180 L CA 0.684 55.636 54.840 0.188 0.000 0.849 180 L CB 0.593 42.747 42.059 0.158 0.000 1.155 180 L HN 0.033 nan 8.230 nan 0.000 0.452 181 V N 4.613 124.704 119.914 0.295 0.000 2.502 181 V HA 0.562 4.682 4.120 -0.000 0.000 0.234 181 V C 0.667 176.924 176.094 0.271 0.000 1.072 181 V CA 0.849 63.311 62.300 0.269 0.000 1.094 181 V CB -0.087 31.877 31.823 0.234 0.000 0.761 181 V HN 0.898 nan 8.190 nan 0.000 0.489 182 A N -0.191 122.838 122.820 0.349 0.000 2.609 182 A HA 0.843 5.163 4.320 -0.000 0.000 0.291 182 A C -1.466 176.523 177.584 0.675 0.000 1.096 182 A CA -0.427 51.785 52.037 0.293 0.000 0.684 182 A CB 1.753 20.702 19.000 -0.085 0.000 1.282 182 A HN 0.580 nan 8.150 nan 0.000 0.412 183 F N -1.456 118.711 119.950 0.361 0.000 2.713 183 F HA 0.764 5.291 4.527 -0.000 0.000 0.311 183 F C 0.188 176.214 175.800 0.377 0.000 1.141 183 F CA -0.243 57.979 58.000 0.370 0.000 0.939 183 F CB 0.805 39.907 39.000 0.170 0.000 1.325 183 F HN 0.816 nan 8.300 nan 0.000 0.453 184 T N -2.130 112.679 114.554 0.425 0.000 2.865 184 T HA 0.356 4.706 4.350 -0.000 0.000 0.302 184 T C -0.493 174.442 174.700 0.391 0.000 1.078 184 T CA -0.569 61.738 62.100 0.344 0.000 0.942 184 T CB 0.640 69.670 68.868 0.271 0.000 1.387 184 T HN 0.608 nan 8.240 nan 0.000 0.557 185 D N -0.477 120.124 120.400 0.336 0.000 2.283 185 D HA 0.494 5.134 4.640 -0.000 0.000 0.248 185 D C 1.206 177.620 176.300 0.191 0.000 1.072 185 D CA 0.880 55.050 54.000 0.283 0.000 0.929 185 D CB 1.118 42.076 40.800 0.264 0.000 1.182 185 D HN 1.063 nan 8.370 nan 0.000 0.433 186 G N 0.793 109.683 108.800 0.150 0.000 2.159 186 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.227 186 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.227 186 G C 0.131 175.088 174.900 0.094 0.000 0.986 186 G CA -0.409 44.752 45.100 0.103 0.000 0.651 186 G HN 0.448 nan 8.290 nan 0.000 0.523 187 I N 2.063 122.711 120.570 0.131 0.000 2.411 187 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 187 I C -0.952 175.225 176.117 0.099 0.000 1.012 187 I CA -0.838 60.523 61.300 0.103 0.000 1.119 187 I CB 1.456 39.541 38.000 0.142 0.000 1.261 187 I HN -0.071 nan 8.210 nan 0.000 0.448 188 D N 7.143 127.561 120.400 0.030 0.000 2.317 188 D HA 0.183 4.823 4.640 -0.000 0.000 0.252 188 D C -0.711 175.575 176.300 -0.023 0.000 1.174 188 D CA 0.212 54.202 54.000 -0.016 0.000 0.866 188 D CB 0.916 41.687 40.800 -0.048 0.000 1.127 188 D HN 0.362 nan 8.370 nan 0.000 0.467 189 Y N -0.618 119.589 120.300 -0.155 0.000 2.487 189 Y HA 0.620 5.170 4.550 -0.000 0.000 0.337 189 Y C -0.695 175.139 175.900 -0.110 0.000 1.076 189 Y CA -1.283 56.694 58.100 -0.204 0.000 1.115 189 Y CB 1.609 39.854 38.460 -0.358 0.000 1.235 189 Y HN 0.042 nan 8.280 nan 0.000 0.468 190 D N 2.054 122.441 120.400 -0.021 0.000 2.613 190 D HA 0.337 4.976 4.640 -0.000 0.000 0.230 190 D C -1.763 174.534 176.300 -0.005 0.000 1.365 190 D CA -0.303 53.662 54.000 -0.059 0.000 0.976 190 D CB 1.853 42.606 40.800 -0.079 0.000 1.415 190 D HN 0.579 nan 8.370 nan 0.000 0.589 191 V N 4.248 124.180 119.914 0.029 0.000 2.583 191 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 191 V C 0.455 176.542 176.094 -0.012 0.000 1.051 191 V CA -0.142 62.161 62.300 0.004 0.000 1.010 191 V CB 1.303 33.148 31.823 0.036 0.000 0.988 191 V HN 0.563 nan 8.190 nan 0.000 0.478 192 Q N 2.300 122.083 119.800 -0.029 0.000 2.943 192 Q HA 0.704 5.044 4.340 -0.000 0.000 0.328 192 Q C -1.672 174.312 176.000 -0.026 0.000 0.934 192 Q CA -0.838 54.950 55.803 -0.024 0.000 0.782 192 Q CB 2.815 31.536 28.738 -0.028 0.000 1.470 192 Q HN 0.486 nan 8.270 nan 0.000 0.503 193 L N -0.535 120.675 121.223 -0.020 0.000 2.465 193 L HA 0.747 5.087 4.340 -0.000 0.000 0.257 193 L C -0.898 175.962 176.870 -0.016 0.000 0.988 193 L CA -0.223 54.607 54.840 -0.018 0.000 0.827 193 L CB 1.625 43.678 42.059 -0.010 0.000 1.397 193 L HN 0.765 nan 8.230 nan 0.000 0.410 194 A N 2.049 124.859 122.820 -0.016 0.000 3.754 194 A HA 0.841 5.161 4.320 -0.000 0.000 0.165 194 A C 0.871 178.450 177.584 -0.009 0.000 1.775 194 A CA 0.389 52.418 52.037 -0.013 0.000 1.457 194 A CB -1.392 17.599 19.000 -0.015 0.000 1.597 194 A HN 2.235 nan 8.150 nan 0.000 0.658 208 L N 2.911 124.110 121.223 -0.040 0.000 2.281 208 L HA 0.514 4.854 4.340 -0.000 0.000 0.285 208 L C -0.660 176.162 176.870 -0.080 0.000 1.074 208 L CA -0.401 54.405 54.840 -0.057 0.000 0.817 208 L CB 1.302 43.321 42.059 -0.067 0.000 1.168 208 L HN 0.085 nan 8.230 nan 0.000 0.434 209 L N 3.263 124.442 121.223 -0.073 0.000 2.334 209 L HA 0.556 4.896 4.340 -0.000 0.000 0.276 209 L C 0.045 176.862 176.870 -0.088 0.000 1.014 209 L CA -0.082 54.713 54.840 -0.076 0.000 0.815 209 L CB 2.143 44.170 42.059 -0.054 0.000 1.268 209 L HN 0.419 nan 8.230 nan 0.000 0.428 210 T N 0.993 115.486 114.554 -0.102 0.000 2.770 210 T HA 0.517 4.867 4.350 -0.000 0.000 0.283 210 T C -0.213 174.439 174.700 -0.080 0.000 0.988 210 T CA -0.532 61.511 62.100 -0.096 0.000 0.957 210 T CB 0.992 69.776 68.868 -0.140 0.000 0.930 210 T HN 0.505 nan 8.240 nan 0.000 0.443 211 T N 4.798 119.315 114.554 -0.062 0.000 2.767 211 T HA 0.593 4.943 4.350 -0.000 0.000 0.288 211 T C -0.126 174.532 174.700 -0.070 0.000 0.963 211 T CA -0.621 61.442 62.100 -0.061 0.000 1.019 211 T CB 0.331 69.168 68.868 -0.051 0.000 0.923 211 T HN 0.332 nan 8.240 nan 0.000 0.468 212 L N 3.912 125.085 121.223 -0.083 0.000 2.354 212 L HA 0.746 5.086 4.340 -0.000 0.000 0.269 212 L C -0.216 176.613 176.870 -0.067 0.000 1.005 212 L CA -1.124 53.656 54.840 -0.099 0.000 0.819 212 L CB 1.544 43.511 42.059 -0.154 0.000 1.311 212 L HN 0.555 nan 8.230 nan 0.000 0.423 213 K N 1.646 122.014 120.400 -0.053 0.000 2.557 213 K HA 0.849 5.169 4.320 -0.000 0.000 0.257 213 K C -0.698 175.891 176.600 -0.017 0.000 0.933 213 K CA -0.487 55.780 56.287 -0.034 0.000 0.820 213 K CB 2.339 34.819 32.500 -0.034 0.000 1.330 213 K HN 0.803 nan 8.250 nan 0.000 0.432 214 G N 0.709 109.503 108.800 -0.010 0.000 2.320 214 G HA2 0.079 4.039 3.960 -0.000 0.000 0.274 214 G HA3 0.079 4.039 3.960 -0.000 0.000 0.274 214 G C -1.649 173.255 174.900 0.007 0.000 1.324 214 G CA -0.788 44.315 45.100 0.005 0.000 0.957 214 G HN 0.513 nan 8.290 nan 0.000 0.481 215 S N -0.256 115.455 115.700 0.019 0.000 2.475 215 S HA 0.928 5.398 4.470 -0.000 0.000 0.298 215 S C 0.526 175.149 174.600 0.037 0.000 1.119 215 S CA 0.801 59.013 58.200 0.019 0.000 1.085 215 S CB 1.177 64.387 63.200 0.018 0.000 1.028 215 S HN 2.328 nan 8.310 nan 0.000 0.489 216 G N 1.425 110.241 108.800 0.028 0.000 2.357 216 G HA2 0.228 4.188 3.960 -0.000 0.000 0.289 216 G HA3 0.228 4.188 3.960 -0.000 0.000 0.289 216 G C -1.375 173.533 174.900 0.013 0.000 1.302 216 G CA -0.824 44.306 45.100 0.050 0.000 0.936 216 G HN 0.632 nan 8.290 nan 0.000 0.513 217 T N 0.497 115.073 114.554 0.036 0.000 2.779 217 T HA 0.660 5.010 4.350 -0.000 0.000 0.280 217 T C 0.195 174.862 174.700 -0.054 0.000 0.987 217 T CA 0.112 62.147 62.100 -0.108 0.000 0.966 217 T CB 1.268 70.021 68.868 -0.191 0.000 0.933 217 T HN 1.734 nan 8.240 nan 0.000 0.442 218 V N 0.630 120.433 119.914 -0.186 0.000 2.628 218 V HA 0.862 4.982 4.120 -0.000 0.000 0.306 218 V C -1.778 174.172 176.094 -0.241 0.000 1.045 218 V CA -1.226 61.056 62.300 -0.031 0.000 0.905 218 V CB 1.375 33.219 31.823 0.035 0.000 0.997 218 V HN 0.886 nan 8.190 nan 0.000 0.436 219 W N 4.289 125.660 121.300 0.119 0.000 2.471 219 W HA 0.845 5.504 4.660 -0.000 0.000 0.318 219 W C -0.622 175.949 176.519 0.087 0.000 1.034 219 W CA -0.679 56.715 57.345 0.082 0.000 1.224 219 W CB 1.265 30.768 29.460 0.072 0.000 1.335 219 W HN 0.532 nan 8.180 nan 0.000 0.452 220 L N 2.982 124.342 121.223 0.228 0.000 2.286 220 L HA 0.662 5.002 4.340 -0.000 0.000 0.265 220 L C -0.033 176.924 176.870 0.144 0.000 1.012 220 L CA -1.395 53.542 54.840 0.161 0.000 0.818 220 L CB 1.878 43.989 42.059 0.087 0.000 1.337 220 L HN 0.456 nan 8.230 nan 0.000 0.438 221 Q N -0.833 119.042 119.800 0.125 0.000 2.372 221 Q HA 0.355 4.695 4.340 -0.000 0.000 0.273 221 Q C -0.201 175.855 176.000 0.092 0.000 1.078 221 Q CA -0.595 55.274 55.803 0.110 0.000 0.806 221 Q CB 2.054 30.878 28.738 0.144 0.000 1.332 221 Q HN 0.663 nan 8.270 nan 0.000 0.435 222 S N 2.418 118.164 115.700 0.077 0.000 2.436 222 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 222 S C 0.657 175.301 174.600 0.072 0.000 1.014 222 S CA 0.294 58.531 58.200 0.063 0.000 0.950 222 S CB 0.067 63.297 63.200 0.050 0.000 0.784 222 S HN 0.574 nan 8.310 nan 0.000 0.504 223 L N 3.242 124.527 121.223 0.104 0.000 2.457 223 L HA 0.583 4.923 4.340 -0.000 0.000 0.252 223 L C -2.881 174.087 176.870 0.164 0.000 1.132 223 L CA -2.530 52.379 54.840 0.116 0.000 0.938 223 L CB 1.268 43.402 42.059 0.125 0.000 1.246 223 L HN -0.079 nan 8.230 nan 0.000 0.476 224 P HA 0.022 nan 4.420 nan 0.000 0.271 224 P C 0.901 178.183 177.300 -0.031 0.000 1.218 224 P CA -0.105 63.060 63.100 0.110 0.000 0.780 224 P CB 0.521 32.278 31.700 0.094 0.000 0.901 225 F N 2.933 122.613 119.950 -0.449 0.000 2.154 225 F HA -0.298 4.229 4.527 -0.000 0.000 0.301 225 F C 2.164 177.808 175.800 -0.260 0.000 1.087 225 F CA 2.609 60.208 58.000 -0.669 0.000 1.274 225 F CB -0.634 37.621 39.000 -1.242 0.000 1.009 225 F HN 0.329 nan 8.300 nan 0.000 0.485 226 S N 0.192 115.814 115.700 -0.130 0.000 2.382 226 S HA -0.240 4.230 4.470 -0.000 0.000 0.228 226 S C 2.215 176.714 174.600 -0.169 0.000 1.027 226 S CA 1.104 59.232 58.200 -0.120 0.000 0.991 226 S CB -0.788 62.437 63.200 0.043 0.000 0.823 226 S HN 0.571 nan 8.310 nan 0.000 0.469 227 R N 0.613 121.042 120.500 -0.118 0.000 2.075 227 R HA 0.068 4.408 4.340 -0.000 0.000 0.232 227 R C 2.457 178.684 176.300 -0.122 0.000 1.126 227 R CA 1.117 57.166 56.100 -0.085 0.000 0.963 227 R CB -0.378 29.901 30.300 -0.035 0.000 0.858 227 R HN 0.446 nan 8.270 nan 0.000 0.435 228 L N 0.558 121.669 121.223 -0.186 0.000 1.994 228 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 228 L C 2.252 178.976 176.870 -0.243 0.000 1.071 228 L CA 2.213 56.944 54.840 -0.183 0.000 0.745 228 L CB -1.030 40.922 42.059 -0.179 0.000 0.892 228 L HN 0.315 nan 8.230 nan 0.000 0.431 229 A N -0.202 122.335 122.820 -0.472 0.000 1.902 229 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 229 A C 2.320 179.808 177.584 -0.161 0.000 1.181 229 A CA 1.652 53.444 52.037 -0.408 0.000 0.623 229 A CB -1.297 17.274 19.000 -0.715 0.000 0.818 229 A HN 0.545 nan 8.150 nan 0.000 0.443 230 G N -0.940 107.776 108.800 -0.140 0.000 2.402 230 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 230 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 230 G C 1.707 176.632 174.900 0.042 0.000 1.162 230 G CA 0.663 45.749 45.100 -0.024 0.000 0.777 230 G HN 0.367 nan 8.290 nan 0.000 0.539 231 R N 0.106 120.604 120.500 -0.004 0.000 2.092 231 R HA 0.062 4.402 4.340 -0.000 0.000 0.231 231 R C 2.535 178.851 176.300 0.028 0.000 1.119 231 R CA 0.381 56.489 56.100 0.013 0.000 0.970 231 R CB -0.609 29.686 30.300 -0.009 0.000 0.864 231 R HN 0.326 nan 8.270 nan 0.000 0.440 232 I N 0.037 120.618 120.570 0.018 0.000 2.163 232 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 232 I C 2.265 178.432 176.117 0.083 0.000 1.085 232 I CA 1.284 62.606 61.300 0.035 0.000 1.347 232 I CB -1.125 36.887 38.000 0.020 0.000 1.044 232 I HN 0.093 nan 8.210 nan 0.000 0.408 233 Y N 2.445 122.735 120.300 -0.017 0.000 2.070 233 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 233 Y C 2.400 178.323 175.900 0.038 0.000 1.148 233 Y CA 1.999 60.104 58.100 0.008 0.000 1.125 233 Y CB -0.526 37.936 38.460 0.003 0.000 0.975 233 Y HN 0.236 nan 8.280 nan 0.000 0.492 234 D N 0.166 120.634 120.400 0.114 0.000 2.154 234 D HA -0.288 4.352 4.640 -0.000 0.000 0.190 234 D C 2.180 178.479 176.300 -0.002 0.000 1.003 234 D CA 1.935 55.956 54.000 0.035 0.000 0.849 234 D CB -0.902 39.931 40.800 0.054 0.000 0.942 234 D HN 0.483 nan 8.370 nan 0.000 0.446 235 A N 0.185 123.008 122.820 0.005 0.000 2.178 235 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 235 A C 2.019 179.606 177.584 0.005 0.000 1.157 235 A CA 1.960 54.002 52.037 0.009 0.000 0.689 235 A CB -0.686 18.319 19.000 0.009 0.000 0.787 235 A HN 0.399 nan 8.150 nan 0.000 0.465 236 T N -4.384 110.142 114.554 -0.047 0.000 3.144 236 T HA 0.089 4.439 4.350 -0.000 0.000 0.249 236 T C 1.278 175.926 174.700 -0.087 0.000 1.089 236 T CA 0.418 62.472 62.100 -0.078 0.000 0.989 236 T CB -0.653 68.137 68.868 -0.131 0.000 0.992 236 T HN 0.329 nan 8.240 nan 0.000 0.540 237 F N 2.700 122.545 119.950 -0.174 0.000 2.091 237 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 237 F C 2.521 178.260 175.800 -0.102 0.000 1.103 237 F CA 1.709 59.615 58.000 -0.157 0.000 1.228 237 F CB -0.148 38.782 39.000 -0.115 0.000 0.984 237 F HN 0.107 nan 8.300 nan 0.000 0.477 238 R N 0.549 121.092 120.500 0.072 0.000 2.070 238 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 238 R C 2.397 178.621 176.300 -0.127 0.000 1.137 238 R CA 1.533 57.637 56.100 0.006 0.000 0.945 238 R CB -0.871 29.479 30.300 0.083 0.000 0.845 238 R HN 0.369 nan 8.270 nan 0.000 0.430 239 A N 2.058 124.821 122.820 -0.094 0.000 1.940 239 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 239 A C 2.164 179.665 177.584 -0.139 0.000 1.176 239 A CA 1.806 53.787 52.037 -0.092 0.000 0.631 239 A CB -0.579 18.384 19.000 -0.062 0.000 0.814 239 A HN 0.635 nan 8.150 nan 0.000 0.446 240 R N -0.443 119.930 120.500 -0.212 0.000 2.240 240 R HA 0.037 4.377 4.340 -0.000 0.000 0.203 240 R C 1.710 177.819 176.300 -0.319 0.000 1.011 240 R CA 1.095 57.054 56.100 -0.236 0.000 1.007 240 R CB -0.297 29.856 30.300 -0.244 0.000 0.911 240 R HN 0.585 nan 8.270 nan 0.000 0.468 241 E N 2.517 122.436 120.200 -0.467 0.000 2.216 241 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 241 E C 1.340 177.805 176.600 -0.225 0.000 0.988 241 E CA 0.922 57.039 56.400 -0.471 0.000 0.834 241 E CB -0.047 29.219 29.700 -0.723 0.000 0.772 241 E HN 0.550 nan 8.360 nan 0.000 0.479 242 E N 0.713 120.812 120.200 -0.168 0.000 2.339 242 E HA -0.190 4.160 4.350 -0.000 0.000 0.201 242 E C 2.028 178.583 176.600 -0.075 0.000 1.015 242 E CA 1.500 57.843 56.400 -0.095 0.000 0.841 242 E CB -0.057 29.598 29.700 -0.075 0.000 0.754 242 E HN 0.348 nan 8.360 nan 0.000 0.508 243 V N -1.642 118.220 119.914 -0.088 0.000 2.300 243 V HA 0.069 4.189 4.120 -0.000 0.000 0.241 243 V C 1.628 177.692 176.094 -0.051 0.000 1.034 243 V CA 0.745 63.008 62.300 -0.061 0.000 1.021 243 V CB -0.408 31.381 31.823 -0.058 0.000 0.662 243 V HN 0.023 nan 8.190 nan 0.000 0.458 244 R N 0.000 120.463 120.500 -0.062 0.000 2.786 244 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 244 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 244 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535