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 1swa_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 16 G C 0.000 174.816 174.900 -0.139 0.000 0.946 16 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 17 I N 0.321 120.663 120.570 -0.381 0.000 2.494 17 I HA 0.041 4.204 4.170 -0.011 0.000 0.250 17 I C 1.615 177.710 176.117 -0.037 0.000 1.112 17 I CA 0.727 61.842 61.300 -0.307 0.000 1.438 17 I CB -0.048 37.570 38.000 -0.637 0.000 1.111 17 I HN 0.119 nan 8.210 nan 0.000 0.431 18 T N 1.911 116.350 114.554 -0.192 0.000 2.923 18 T HA 0.347 4.691 4.350 -0.011 0.000 0.304 18 T C 0.315 174.899 174.700 -0.194 0.000 1.044 18 T CA 1.003 62.990 62.100 -0.189 0.000 1.141 18 T CB 0.203 68.966 68.868 -0.176 0.000 1.023 18 T HN 0.693 nan 8.240 nan 0.000 0.533 19 G N 2.296 110.936 108.800 -0.266 0.000 2.302 19 G HA2 0.245 4.199 3.960 -0.011 0.000 0.276 19 G HA3 0.245 4.199 3.960 -0.011 0.000 0.276 19 G C -0.923 173.690 174.900 -0.478 0.000 1.316 19 G CA -0.869 44.006 45.100 -0.375 0.000 0.988 19 G HN 0.721 nan 8.290 nan 0.000 0.479 20 T N 0.744 114.954 114.554 -0.573 0.000 2.771 20 T HA 0.624 4.967 4.350 -0.011 0.000 0.281 20 T C -1.135 173.126 174.700 -0.732 0.000 0.982 20 T CA 0.169 61.930 62.100 -0.565 0.000 0.978 20 T CB 0.849 69.468 68.868 -0.414 0.000 0.930 20 T HN 0.471 nan 8.240 nan 0.000 0.447 21 W N 1.961 122.912 121.300 -0.582 0.000 2.864 21 W HA 0.655 5.310 4.660 -0.009 0.000 0.343 21 W C -1.222 175.101 176.519 -0.328 0.000 1.109 21 W CA -0.927 56.240 57.345 -0.296 0.000 1.192 21 W CB 1.320 30.736 29.460 -0.074 0.000 1.426 21 W HN 0.542 nan 8.180 nan 0.000 0.529 22 Y N 2.206 122.835 120.300 0.549 0.000 2.442 22 Y HA 0.309 4.852 4.550 -0.011 0.000 0.344 22 Y C 0.389 176.483 175.900 0.324 0.000 0.976 22 Y CA -1.314 57.004 58.100 0.362 0.000 1.040 22 Y CB 1.344 39.911 38.460 0.180 0.000 1.228 22 Y HN 0.421 nan 8.280 nan 0.000 0.451 23 N N 0.886 119.732 118.700 0.243 0.000 2.530 23 N HA 0.085 4.818 4.740 -0.011 0.000 0.283 23 N C 0.810 176.338 175.510 0.030 0.000 1.238 23 N CA -0.707 52.257 53.050 -0.144 0.000 0.971 23 N CB 0.500 38.686 38.487 -0.502 0.000 1.195 23 N HN 0.639 nan 8.380 nan 0.000 0.583 24 Q N -0.362 119.430 119.800 -0.014 0.000 2.364 24 Q HA -0.051 4.282 4.340 -0.011 0.000 0.209 24 Q C 0.766 176.792 176.000 0.043 0.000 0.977 24 Q CA 1.413 57.237 55.803 0.034 0.000 0.885 24 Q CB -0.429 28.331 28.738 0.036 0.000 0.941 24 Q HN 0.715 nan 8.270 nan 0.000 0.464 25 L N 0.007 121.259 121.223 0.049 0.000 2.769 25 L HA 0.327 4.660 4.340 -0.011 0.000 0.240 25 L C 0.628 177.542 176.870 0.073 0.000 1.163 25 L CA 0.225 55.098 54.840 0.055 0.000 0.962 25 L CB 0.152 42.243 42.059 0.053 0.000 1.258 25 L HN 0.430 nan 8.230 nan 0.000 0.513 26 G N 0.114 108.973 108.800 0.098 0.000 2.147 26 G HA2 -0.255 3.698 3.960 -0.011 0.000 0.244 26 G HA3 -0.255 3.698 3.960 -0.011 0.000 0.244 26 G C 0.220 175.223 174.900 0.172 0.000 1.005 26 G CA 0.307 45.483 45.100 0.127 0.000 0.713 26 G HN 0.324 nan 8.290 nan 0.000 0.515 27 S N 0.366 116.168 115.700 0.171 0.000 2.584 27 S HA 0.631 5.095 4.470 -0.011 0.000 0.273 27 S C 0.544 175.192 174.600 0.080 0.000 1.311 27 S CA 0.386 58.658 58.200 0.120 0.000 1.034 27 S CB 1.261 64.564 63.200 0.173 0.000 0.939 27 S HN 0.490 nan 8.310 nan 0.000 0.513 28 T N 3.366 117.872 114.554 -0.081 0.000 2.797 28 T HA 0.512 4.855 4.350 -0.011 0.000 0.279 28 T C -0.936 173.597 174.700 -0.278 0.000 0.991 28 T CA -0.412 61.597 62.100 -0.152 0.000 0.979 28 T CB 0.601 69.403 68.868 -0.110 0.000 0.943 28 T HN 0.448 nan 8.240 nan 0.000 0.444 29 F N 4.238 123.954 119.950 -0.389 0.000 2.460 29 F HA 0.663 5.184 4.527 -0.010 0.000 0.341 29 F C -1.513 174.124 175.800 -0.272 0.000 1.130 29 F CA -1.882 55.881 58.000 -0.395 0.000 0.962 29 F CB 0.492 39.187 39.000 -0.507 0.000 1.171 29 F HN 0.457 nan 8.300 nan 0.000 0.436 30 I N 7.657 128.019 120.570 -0.347 0.000 2.328 30 I HA 0.506 4.670 4.170 -0.011 0.000 0.287 30 I C -0.996 174.843 176.117 -0.464 0.000 1.012 30 I CA -1.016 60.044 61.300 -0.400 0.000 1.195 30 I CB 1.517 39.380 38.000 -0.227 0.000 1.350 30 I HN 0.469 nan 8.210 nan 0.000 0.464 31 V N 5.364 124.917 119.914 -0.601 0.000 2.841 31 V HA 0.538 4.652 4.120 -0.011 0.000 0.310 31 V C -0.440 175.445 176.094 -0.348 0.000 1.090 31 V CA -0.063 61.916 62.300 -0.536 0.000 0.930 31 V CB 2.751 33.993 31.823 -0.967 0.000 1.014 31 V HN 0.745 nan 8.190 nan 0.000 0.425 32 T N 5.551 119.959 114.554 -0.242 0.000 2.779 32 T HA 0.673 5.016 4.350 -0.011 0.000 0.280 32 T C -0.152 174.449 174.700 -0.165 0.000 0.987 32 T CA -0.014 61.977 62.100 -0.182 0.000 0.966 32 T CB 1.435 70.233 68.868 -0.118 0.000 0.933 32 T HN 1.039 nan 8.240 nan 0.000 0.442 33 A N 3.083 125.785 122.820 -0.197 0.000 2.294 33 A HA 0.705 5.018 4.320 -0.011 0.000 0.316 33 A C 0.865 178.436 177.584 -0.021 0.000 1.359 33 A CA -0.601 51.313 52.037 -0.205 0.000 0.956 33 A CB -0.107 18.587 19.000 -0.510 0.000 1.155 33 A HN 0.930 nan 8.150 nan 0.000 0.544 34 G N 0.402 109.254 108.800 0.087 0.000 2.543 34 G HA2 0.474 4.427 3.960 -0.011 0.000 0.290 34 G HA3 0.474 4.427 3.960 -0.011 0.000 0.290 34 G C 1.058 176.046 174.900 0.147 0.000 1.310 34 G CA 0.099 45.251 45.100 0.087 0.000 1.025 34 G HN 1.107 nan 8.290 nan 0.000 0.502 35 A N -0.407 122.461 122.820 0.079 0.000 1.968 35 A HA 0.023 4.336 4.320 -0.011 0.000 0.217 35 A C 1.748 179.344 177.584 0.020 0.000 1.169 35 A CA 1.848 53.920 52.037 0.057 0.000 0.638 35 A CB -0.233 18.784 19.000 0.029 0.000 0.812 35 A HN 0.638 nan 8.150 nan 0.000 0.446 36 D N -1.175 119.236 120.400 0.017 0.000 2.323 36 D HA 0.226 4.859 4.640 -0.011 0.000 0.239 36 D C 1.034 177.300 176.300 -0.057 0.000 1.129 36 D CA 0.726 54.716 54.000 -0.017 0.000 0.865 36 D CB -0.752 40.047 40.800 -0.001 0.000 0.913 36 D HN 0.700 nan 8.370 nan 0.000 0.517 37 G N -0.331 108.403 108.800 -0.110 0.000 2.148 37 G HA2 -0.165 3.788 3.960 -0.011 0.000 0.254 37 G HA3 -0.165 3.788 3.960 -0.011 0.000 0.254 37 G C 0.413 175.331 174.900 0.031 0.000 0.981 37 G CA 0.116 45.032 45.100 -0.307 0.000 0.670 37 G HN 0.832 nan 8.290 nan 0.000 0.528 38 A N -0.538 122.374 122.820 0.153 0.000 2.327 38 A HA 0.816 5.130 4.320 -0.011 0.000 0.283 38 A C -0.305 177.399 177.584 0.200 0.000 1.127 38 A CA -0.285 51.846 52.037 0.156 0.000 0.810 38 A CB 1.104 20.153 19.000 0.081 0.000 1.066 38 A HN 0.910 nan 8.150 nan 0.000 0.492 39 L N 2.238 123.548 121.223 0.144 0.000 2.319 39 L HA 0.627 4.961 4.340 -0.011 0.000 0.281 39 L C 0.291 177.175 176.870 0.023 0.000 1.005 39 L CA 0.404 55.279 54.840 0.059 0.000 0.828 39 L CB 1.800 43.915 42.059 0.093 0.000 1.227 39 L HN 0.898 nan 8.230 nan 0.000 0.415 40 T N 0.429 114.964 114.554 -0.032 0.000 2.912 40 T HA 0.986 5.329 4.350 -0.011 0.000 0.299 40 T C -0.251 174.405 174.700 -0.073 0.000 1.052 40 T CA -0.195 61.888 62.100 -0.029 0.000 0.996 40 T CB 2.137 70.994 68.868 -0.018 0.000 1.070 40 T HN 0.890 nan 8.240 nan 0.000 0.465 41 G N 0.574 109.345 108.800 -0.048 0.000 2.356 41 G HA2 0.535 4.488 3.960 -0.011 0.000 0.281 41 G HA3 0.535 4.488 3.960 -0.011 0.000 0.281 41 G C -1.410 173.491 174.900 0.000 0.000 1.246 41 G CA -0.561 44.501 45.100 -0.063 0.000 0.889 41 G HN 0.866 nan 8.290 nan 0.000 0.486 42 T N -0.110 114.455 114.554 0.018 0.000 2.893 42 T HA 0.619 4.962 4.350 -0.011 0.000 0.293 42 T C -1.918 172.892 174.700 0.184 0.000 1.027 42 T CA -0.171 61.983 62.100 0.090 0.000 0.988 42 T CB 1.550 70.443 68.868 0.042 0.000 1.043 42 T HN 0.543 nan 8.240 nan 0.000 0.461 43 Y N 1.852 122.236 120.300 0.140 0.000 2.446 43 Y HA 0.591 5.134 4.550 -0.011 0.000 0.345 43 Y C -0.266 175.843 175.900 0.347 0.000 0.984 43 Y CA -0.893 57.337 58.100 0.216 0.000 1.058 43 Y CB 1.567 40.136 38.460 0.181 0.000 1.220 43 Y HN 0.593 nan 8.280 nan 0.000 0.455 44 E N 3.367 123.690 120.200 0.205 0.000 2.216 44 E HA 0.372 4.716 4.350 -0.011 0.000 0.260 44 E C -1.401 175.357 176.600 0.263 0.000 0.880 44 E CA -0.435 56.156 56.400 0.318 0.000 0.765 44 E CB 1.334 31.136 29.700 0.171 0.000 1.174 44 E HN 0.568 nan 8.360 nan 0.000 0.417 45 S N 2.219 118.211 115.700 0.487 0.000 2.616 45 S HA 0.513 4.977 4.470 -0.011 0.000 0.277 45 S C 0.580 175.285 174.600 0.176 0.000 1.234 45 S CA 0.093 58.516 58.200 0.372 0.000 1.028 45 S CB 1.384 64.728 63.200 0.239 0.000 0.988 45 S HN 0.660 nan 8.310 nan 0.000 0.522 46 A N 2.808 125.705 122.820 0.127 0.000 2.220 46 A HA 0.417 4.731 4.320 -0.011 0.000 0.211 46 A C 0.658 178.254 177.584 0.020 0.000 1.176 46 A CA 0.460 52.539 52.037 0.070 0.000 0.834 46 A CB -0.212 18.832 19.000 0.073 0.000 0.868 46 A HN 0.939 nan 8.150 nan 0.000 0.488 47 V N -5.014 114.889 119.914 -0.018 0.000 3.155 47 V HA 0.911 5.024 4.120 -0.011 0.000 0.313 47 V C 0.331 176.317 176.094 -0.179 0.000 1.162 47 V CA -0.245 62.007 62.300 -0.080 0.000 1.048 47 V CB 0.765 32.540 31.823 -0.081 0.000 1.092 47 V HN 1.916 nan 8.190 nan 0.000 0.447 48 G N 1.593 110.276 108.800 -0.194 0.000 2.796 48 G HA2 -0.219 3.734 3.960 -0.011 0.000 0.571 48 G HA3 -0.219 3.734 3.960 -0.011 0.000 0.571 48 G C -0.383 174.383 174.900 -0.223 0.000 1.370 48 G CA 0.169 45.105 45.100 -0.273 0.000 0.856 48 G HN 1.907 nan 8.290 nan 0.000 0.538 49 N N 0.979 119.535 118.700 -0.240 0.000 2.605 49 N HA 0.557 5.291 4.740 -0.011 0.000 0.282 49 N C 0.169 175.606 175.510 -0.121 0.000 1.206 49 N CA 1.283 54.246 53.050 -0.145 0.000 1.074 49 N CB -0.377 38.039 38.487 -0.119 0.000 1.434 49 N HN 1.527 nan 8.380 nan 0.000 0.506 50 A N 2.384 125.177 122.820 -0.044 0.000 2.604 50 A HA 0.660 4.974 4.320 -0.011 0.000 0.295 50 A C -1.313 176.375 177.584 0.172 0.000 1.067 50 A CA -0.817 51.291 52.037 0.118 0.000 0.683 50 A CB 1.268 20.218 19.000 -0.083 0.000 1.281 50 A HN 0.528 nan 8.150 nan 0.000 0.407 51 E N 1.189 121.567 120.200 0.297 0.000 2.522 51 E HA 0.539 4.883 4.350 -0.011 0.000 0.315 51 E C -0.481 176.163 176.600 0.074 0.000 0.917 51 E CA 0.326 56.798 56.400 0.120 0.000 0.796 51 E CB 1.039 30.730 29.700 -0.015 0.000 1.323 51 E HN 1.823 nan 8.360 nan 0.000 0.397 52 S N 1.447 117.174 115.700 0.044 0.000 3.986 52 S HA -0.136 4.328 4.470 -0.011 0.000 0.642 52 S C -0.584 174.056 174.600 0.067 0.000 1.599 52 S CA 0.091 58.298 58.200 0.012 0.000 1.760 52 S CB -0.143 63.038 63.200 -0.032 0.000 0.326 52 S HN 0.698 nan 8.310 nan 0.000 1.784 53 R N 0.091 120.618 120.500 0.045 0.000 2.594 53 R HA 0.462 4.796 4.340 -0.011 0.000 0.272 53 R C -0.920 175.323 176.300 -0.095 0.000 1.074 53 R CA 0.148 56.297 56.100 0.083 0.000 1.105 53 R CB 0.227 30.570 30.300 0.071 0.000 1.008 53 R HN 0.464 nan 8.270 nan 0.000 0.472 54 Y N -0.180 120.240 120.300 0.200 0.000 2.485 54 Y HA 0.254 4.799 4.550 -0.010 0.000 0.345 54 Y C 0.163 176.093 175.900 0.050 0.000 0.998 54 Y CA -1.057 57.107 58.100 0.107 0.000 1.059 54 Y CB 1.606 40.073 38.460 0.011 0.000 1.234 54 Y HN 0.199 nan 8.280 nan 0.000 0.461 55 V N 4.649 124.651 119.914 0.145 0.000 2.637 55 V HA 0.222 4.336 4.120 -0.011 0.000 0.296 55 V C -0.224 175.909 176.094 0.065 0.000 1.046 55 V CA -0.295 62.054 62.300 0.080 0.000 1.066 55 V CB 0.466 32.317 31.823 0.047 0.000 0.968 55 V HN 0.575 nan 8.190 nan 0.000 0.483 56 L N 2.896 124.157 121.223 0.064 0.000 2.370 56 L HA 1.009 5.342 4.340 -0.011 0.000 0.266 56 L C -0.475 176.436 176.870 0.069 0.000 1.002 56 L CA -0.108 54.778 54.840 0.077 0.000 0.818 56 L CB 2.370 44.472 42.059 0.072 0.000 1.325 56 L HN 0.534 nan 8.230 nan 0.000 0.418 57 T N 0.765 115.386 114.554 0.111 0.000 2.894 57 T HA 0.912 5.256 4.350 -0.011 0.000 0.309 57 T C -0.524 174.284 174.700 0.179 0.000 1.208 57 T CA 0.084 62.248 62.100 0.107 0.000 1.016 57 T CB 1.597 70.507 68.868 0.070 0.000 1.192 57 T HN 1.315 nan 8.240 nan 0.000 0.491 58 G N 2.231 111.134 108.800 0.172 0.000 2.634 58 G HA2 0.695 4.649 3.960 -0.011 0.000 0.309 58 G HA3 0.695 4.649 3.960 -0.011 0.000 0.309 58 G C -1.946 173.066 174.900 0.187 0.000 1.299 58 G CA -0.722 44.512 45.100 0.223 0.000 0.798 58 G HN 0.684 nan 8.290 nan 0.000 0.490 59 R N -1.162 119.465 120.500 0.211 0.000 2.808 59 R HA 0.668 5.001 4.340 -0.011 0.000 0.272 59 R C -1.504 174.973 176.300 0.295 0.000 0.995 59 R CA -0.655 55.563 56.100 0.197 0.000 0.917 59 R CB 1.725 32.087 30.300 0.103 0.000 1.217 59 R HN 0.869 nan 8.270 nan 0.000 0.471 60 Y N -2.231 118.105 120.300 0.059 0.000 2.655 60 Y HA 0.442 4.985 4.550 -0.012 0.000 0.336 60 Y C -1.037 174.890 175.900 0.044 0.000 1.154 60 Y CA -1.839 56.297 58.100 0.060 0.000 1.055 60 Y CB 0.810 39.297 38.460 0.045 0.000 1.295 60 Y HN 0.473 nan 8.280 nan 0.000 0.465 61 D N 1.032 121.393 120.400 -0.066 0.000 2.336 61 D HA 0.197 4.831 4.640 -0.011 0.000 0.249 61 D C 0.526 176.665 176.300 -0.269 0.000 1.213 61 D CA 0.255 54.156 54.000 -0.165 0.000 0.870 61 D CB 0.991 41.795 40.800 0.007 0.000 1.076 61 D HN 0.707 nan 8.370 nan 0.000 0.483 62 S N 2.336 117.745 115.700 -0.485 0.000 2.631 62 S HA 0.320 4.784 4.470 -0.011 0.000 0.217 62 S C 0.684 175.245 174.600 -0.064 0.000 0.958 62 S CA -0.128 57.870 58.200 -0.337 0.000 0.920 62 S CB 0.182 63.120 63.200 -0.436 0.000 0.776 62 S HN 0.506 nan 8.310 nan 0.000 0.517 63 A N 2.210 125.008 122.820 -0.038 0.000 3.422 63 A HA 0.560 4.873 4.320 -0.011 0.000 0.271 63 A C -2.768 174.832 177.584 0.026 0.000 1.104 63 A CA -1.038 51.003 52.037 0.007 0.000 0.899 63 A CB 0.346 19.339 19.000 -0.010 0.000 1.309 63 A HN 0.408 nan 8.150 nan 0.000 0.580 64 P HA 0.499 nan 4.420 nan 0.000 0.274 64 P C 0.457 177.793 177.300 0.059 0.000 1.246 64 P CA -0.040 63.103 63.100 0.070 0.000 0.795 64 P CB 0.851 32.620 31.700 0.116 0.000 1.006 65 A N 0.736 123.588 122.820 0.054 0.000 2.492 65 A HA 0.222 4.536 4.320 -0.011 0.000 0.236 65 A C 1.509 179.123 177.584 0.049 0.000 1.078 65 A CA 0.752 52.815 52.037 0.044 0.000 0.773 65 A CB -0.663 18.360 19.000 0.040 0.000 1.023 65 A HN 0.712 nan 8.150 nan 0.000 0.504 66 T N -2.027 112.551 114.554 0.040 0.000 3.037 66 T HA -0.016 4.328 4.350 -0.011 0.000 0.252 66 T C 0.811 175.532 174.700 0.035 0.000 1.073 66 T CA 0.979 63.103 62.100 0.039 0.000 1.091 66 T CB -0.399 68.489 68.868 0.032 0.000 0.935 66 T HN 0.724 nan 8.240 nan 0.000 0.488 67 D N 1.609 122.028 120.400 0.031 0.000 2.403 67 D HA 0.152 4.785 4.640 -0.011 0.000 0.227 67 D C 1.627 177.943 176.300 0.027 0.000 0.995 67 D CA 0.762 54.778 54.000 0.027 0.000 0.928 67 D CB -1.172 39.643 40.800 0.024 0.000 0.887 67 D HN 0.704 nan 8.370 nan 0.000 0.529 68 G N -1.020 107.800 108.800 0.033 0.000 2.141 68 G HA2 -0.267 3.687 3.960 -0.011 0.000 0.242 68 G HA3 -0.267 3.687 3.960 -0.011 0.000 0.242 68 G C 0.314 175.233 174.900 0.032 0.000 0.982 68 G CA 0.167 45.286 45.100 0.031 0.000 0.662 68 G HN 0.456 nan 8.290 nan 0.000 0.527 69 S N 0.022 115.745 115.700 0.038 0.000 2.600 69 S HA 0.602 5.066 4.470 -0.011 0.000 0.265 69 S C 1.209 175.842 174.600 0.055 0.000 1.325 69 S CA 0.114 58.339 58.200 0.042 0.000 1.002 69 S CB 1.380 64.606 63.200 0.043 0.000 0.921 69 S HN 1.221 nan 8.310 nan 0.000 0.554 70 G N 0.255 109.090 108.800 0.058 0.000 2.563 70 G HA2 0.454 4.408 3.960 -0.011 0.000 0.283 70 G HA3 0.454 4.408 3.960 -0.011 0.000 0.283 70 G C -0.820 174.157 174.900 0.129 0.000 1.309 70 G CA -0.544 44.604 45.100 0.080 0.000 1.022 70 G HN 0.574 nan 8.290 nan 0.000 0.501 71 T N 0.926 115.599 114.554 0.199 0.000 2.801 71 T HA 0.557 4.900 4.350 -0.011 0.000 0.306 71 T C 0.566 175.403 174.700 0.228 0.000 1.020 71 T CA -0.041 62.205 62.100 0.244 0.000 0.948 71 T CB 0.870 69.954 68.868 0.360 0.000 0.962 71 T HN 0.810 nan 8.240 nan 0.000 0.465 72 A N 4.368 127.292 122.820 0.174 0.000 2.498 72 A HA 0.666 4.980 4.320 -0.011 0.000 0.239 72 A C 0.166 177.874 177.584 0.207 0.000 1.068 72 A CA -0.306 51.827 52.037 0.158 0.000 0.766 72 A CB -0.089 18.976 19.000 0.109 0.000 1.003 72 A HN 0.985 nan 8.150 nan 0.000 0.497 73 L N -0.125 121.222 121.223 0.207 0.000 2.671 73 L HA 0.961 5.295 4.340 -0.011 0.000 0.259 73 L C -0.443 176.565 176.870 0.230 0.000 1.021 73 L CA -0.420 54.576 54.840 0.260 0.000 0.871 73 L CB 1.847 44.080 42.059 0.290 0.000 1.472 73 L HN 1.131 nan 8.230 nan 0.000 0.410 74 G N 0.446 109.410 108.800 0.273 0.000 2.720 74 G HA2 0.663 4.616 3.960 -0.011 0.000 0.295 74 G HA3 0.663 4.616 3.960 -0.011 0.000 0.295 74 G C -2.396 172.717 174.900 0.356 0.000 1.437 74 G CA -0.259 44.967 45.100 0.211 0.000 0.886 74 G HN 1.263 nan 8.290 nan 0.000 0.509 75 W N -0.223 121.124 121.300 0.079 0.000 3.025 75 W HA 0.808 5.462 4.660 -0.009 0.000 0.343 75 W C -1.127 175.480 176.519 0.145 0.000 1.246 75 W CA -1.248 56.128 57.345 0.052 0.000 1.178 75 W CB 1.040 30.464 29.460 -0.060 0.000 1.463 75 W HN 0.609 nan 8.180 nan 0.000 0.578 76 T N 1.731 116.453 114.554 0.279 0.000 2.893 76 T HA 0.644 4.988 4.350 -0.011 0.000 0.293 76 T C -1.514 173.276 174.700 0.150 0.000 1.027 76 T CA -0.682 61.500 62.100 0.137 0.000 0.988 76 T CB 1.861 70.758 68.868 0.048 0.000 1.043 76 T HN 0.470 nan 8.240 nan 0.000 0.461 77 V N 1.913 121.813 119.914 -0.022 0.000 2.525 77 V HA 0.734 4.848 4.120 -0.011 0.000 0.299 77 V C -0.170 175.568 176.094 -0.593 0.000 1.034 77 V CA -1.021 61.071 62.300 -0.348 0.000 0.863 77 V CB 1.609 33.005 31.823 -0.712 0.000 0.999 77 V HN 1.125 nan 8.190 nan 0.000 0.423 78 A N 3.969 126.534 122.820 -0.423 0.000 2.289 78 A HA 0.597 4.911 4.320 -0.011 0.000 0.298 78 A C -0.635 176.720 177.584 -0.382 0.000 1.208 78 A CA -0.397 51.445 52.037 -0.325 0.000 0.845 78 A CB 0.216 19.161 19.000 -0.092 0.000 1.125 78 A HN 0.923 nan 8.150 nan 0.000 0.517 79 W N 2.850 124.087 121.300 -0.105 0.000 1.438 79 W HA 0.339 4.992 4.660 -0.012 0.000 0.455 79 W C 0.751 177.330 176.519 0.100 0.000 0.656 79 W CA 0.038 57.228 57.345 -0.257 0.000 2.049 79 W CB 0.189 29.436 29.460 -0.355 0.000 1.683 79 W HN 0.587 nan 8.180 nan 0.000 0.228 80 K N 3.112 123.771 120.400 0.432 0.000 2.507 80 K HA 0.217 4.530 4.320 -0.011 0.000 0.252 80 K C -0.447 176.367 176.600 0.356 0.000 0.943 80 K CA -0.465 56.044 56.287 0.370 0.000 0.808 80 K CB 0.832 33.451 32.500 0.198 0.000 1.142 80 K HN 0.249 nan 8.250 nan 0.000 0.426 81 N N 1.732 120.560 118.700 0.214 0.000 3.439 81 N HA 0.162 4.896 4.740 -0.011 0.000 0.343 81 N C -0.070 175.396 175.510 -0.075 0.000 1.597 81 N CA -0.642 52.384 53.050 -0.040 0.000 0.733 81 N CB -0.044 38.254 38.487 -0.316 0.000 1.973 81 N HN 0.523 nan 8.380 nan 0.000 0.646 82 N N -1.800 116.750 118.700 -0.250 0.000 2.457 82 N HA 0.040 4.774 4.740 -0.011 0.000 0.180 82 N C 0.272 175.593 175.510 -0.315 0.000 1.050 82 N CA 0.673 53.529 53.050 -0.324 0.000 0.906 82 N CB -0.089 38.103 38.487 -0.492 0.000 0.968 82 N HN 0.354 nan 8.380 nan 0.000 0.445 83 Y N 0.549 120.839 120.300 -0.016 0.000 2.479 83 Y HA 0.232 4.776 4.550 -0.011 0.000 0.283 83 Y C 0.797 176.716 175.900 0.031 0.000 1.109 83 Y CA 0.054 58.156 58.100 0.003 0.000 1.239 83 Y CB 0.351 38.808 38.460 -0.006 0.000 1.108 83 Y HN -0.031 nan 8.280 nan 0.000 0.548 84 R N -1.015 119.613 120.500 0.212 0.000 2.728 84 R HA 0.444 4.778 4.340 -0.011 0.000 0.274 84 R C -1.898 174.506 176.300 0.173 0.000 1.030 84 R CA -0.999 55.199 56.100 0.164 0.000 0.876 84 R CB 0.971 31.372 30.300 0.168 0.000 1.259 84 R HN -0.147 nan 8.270 nan 0.000 0.468 85 N N -0.401 118.340 118.700 0.069 0.000 2.480 85 N HA 0.389 5.123 4.740 -0.011 0.000 0.289 85 N C -0.943 174.437 175.510 -0.217 0.000 1.073 85 N CA -0.257 52.785 53.050 -0.013 0.000 0.885 85 N CB 2.313 40.764 38.487 -0.060 0.000 1.421 85 N HN 0.751 nan 8.380 nan 0.000 0.503 86 A N 2.305 125.078 122.820 -0.078 0.000 2.308 86 A HA 0.157 4.470 4.320 -0.011 0.000 0.217 86 A C -0.052 177.497 177.584 -0.058 0.000 1.216 86 A CA 0.066 52.039 52.037 -0.108 0.000 0.864 86 A CB -0.514 18.458 19.000 -0.046 0.000 0.902 86 A HN 0.790 nan 8.150 nan 0.000 0.499 87 H N 0.497 119.617 119.070 0.083 0.000 2.604 87 H HA -0.150 4.400 4.556 -0.011 0.000 0.321 87 H C 0.092 175.450 175.328 0.051 0.000 1.132 87 H CA 0.693 56.776 56.048 0.057 0.000 1.129 87 H CB -2.174 27.606 29.762 0.030 0.000 1.526 87 H HN 0.793 nan 8.280 nan 0.000 0.415 88 S N -2.008 113.806 115.700 0.190 0.000 2.588 88 S HA 0.923 5.387 4.470 -0.011 0.000 0.269 88 S C -0.658 174.053 174.600 0.184 0.000 1.157 88 S CA -0.511 57.781 58.200 0.154 0.000 0.824 88 S CB 2.974 66.243 63.200 0.116 0.000 1.126 88 S HN 0.919 nan 8.310 nan 0.000 0.464 89 A N 0.725 123.604 122.820 0.100 0.000 2.486 89 A HA 0.866 5.179 4.320 -0.011 0.000 0.300 89 A C -0.613 176.937 177.584 -0.057 0.000 1.048 89 A CA -0.729 51.295 52.037 -0.021 0.000 0.696 89 A CB 1.752 20.710 19.000 -0.070 0.000 1.278 89 A HN 0.830 nan 8.150 nan 0.000 0.405 90 T N 1.780 116.229 114.554 -0.175 0.000 2.856 90 T HA 0.735 5.079 4.350 -0.011 0.000 0.283 90 T C -0.153 174.262 174.700 -0.474 0.000 1.008 90 T CA -0.096 61.760 62.100 -0.408 0.000 0.997 90 T CB 1.498 69.890 68.868 -0.794 0.000 0.992 90 T HN 1.061 nan 8.240 nan 0.000 0.454 91 T N 0.131 114.412 114.554 -0.455 0.000 2.824 91 T HA 0.607 4.951 4.350 -0.011 0.000 0.282 91 T C -0.995 173.447 174.700 -0.430 0.000 0.993 91 T CA -0.869 61.038 62.100 -0.321 0.000 0.967 91 T CB 1.050 69.825 68.868 -0.155 0.000 0.960 91 T HN 0.553 nan 8.240 nan 0.000 0.441 92 W N 1.823 122.743 121.300 -0.632 0.000 2.478 92 W HA 0.586 5.239 4.660 -0.012 0.000 0.318 92 W C 0.133 176.341 176.519 -0.518 0.000 1.062 92 W CA -0.916 56.026 57.345 -0.672 0.000 1.210 92 W CB 2.131 30.762 29.460 -1.382 0.000 1.325 92 W HN 0.702 nan 8.180 nan 0.000 0.496 93 S N 1.877 117.544 115.700 -0.054 0.000 2.561 93 S HA 0.873 5.337 4.470 -0.011 0.000 0.303 93 S C -0.208 174.421 174.600 0.048 0.000 1.110 93 S CA -0.119 58.075 58.200 -0.009 0.000 1.034 93 S CB 1.329 64.524 63.200 -0.008 0.000 1.010 93 S HN 0.749 nan 8.310 nan 0.000 0.482 94 G N 2.675 111.527 108.800 0.086 0.000 2.490 94 G HA2 0.564 4.518 3.960 -0.011 0.000 0.308 94 G HA3 0.564 4.518 3.960 -0.011 0.000 0.308 94 G C -2.219 172.770 174.900 0.148 0.000 1.286 94 G CA -0.774 44.401 45.100 0.126 0.000 0.825 94 G HN 0.851 nan 8.290 nan 0.000 0.479 95 Q N -1.247 118.648 119.800 0.157 0.000 2.345 95 Q HA 0.637 4.971 4.340 -0.011 0.000 0.275 95 Q C -1.778 174.335 176.000 0.189 0.000 1.063 95 Q CA -1.098 54.805 55.803 0.167 0.000 0.819 95 Q CB 2.740 31.552 28.738 0.124 0.000 1.356 95 Q HN 0.782 nan 8.270 nan 0.000 0.418 96 Y N 1.451 121.795 120.300 0.073 0.000 2.308 96 Y HA 0.604 5.148 4.550 -0.010 0.000 0.329 96 Y C -1.447 174.503 175.900 0.084 0.000 1.111 96 Y CA -0.745 57.383 58.100 0.047 0.000 1.179 96 Y CB 1.474 39.942 38.460 0.014 0.000 1.201 96 Y HN 0.523 nan 8.280 nan 0.000 0.483 97 V N 7.090 126.665 119.914 -0.564 0.000 2.407 97 V HA 0.530 4.644 4.120 -0.011 0.000 0.291 97 V C 0.510 176.194 176.094 -0.683 0.000 1.018 97 V CA -0.308 61.711 62.300 -0.467 0.000 0.842 97 V CB 0.971 32.700 31.823 -0.157 0.000 0.996 97 V HN 1.094 nan 8.190 nan 0.000 0.426 98 G N 2.682 111.125 108.800 -0.595 0.000 2.535 98 G HA2 0.749 4.702 3.960 -0.011 0.000 0.282 98 G HA3 0.749 4.702 3.960 -0.011 0.000 0.282 98 G C 0.303 175.152 174.900 -0.085 0.000 1.350 98 G CA 0.257 45.158 45.100 -0.330 0.000 1.039 98 G HN 1.564 nan 8.290 nan 0.000 0.509 99 G N -2.049 106.763 108.800 0.021 0.000 2.466 99 G HA2 0.375 4.329 3.960 -0.011 0.000 0.316 99 G HA3 0.375 4.329 3.960 -0.011 0.000 0.316 99 G C 1.039 175.962 174.900 0.039 0.000 1.270 99 G CA 0.666 45.782 45.100 0.027 0.000 0.982 99 G HN 1.774 nan 8.290 nan 0.000 0.506 100 A N -0.123 122.716 122.820 0.031 0.000 1.885 100 A HA 0.008 4.321 4.320 -0.011 0.000 0.215 100 A C 1.310 178.918 177.584 0.040 0.000 1.255 100 A CA 2.518 54.574 52.037 0.031 0.000 0.692 100 A CB -0.709 18.306 19.000 0.025 0.000 0.842 100 A HN 1.008 nan 8.150 nan 0.000 0.465 101 E N 0.392 120.620 120.200 0.046 0.000 1.936 101 E HA 0.484 4.827 4.350 -0.011 0.000 0.267 101 E C -0.245 176.414 176.600 0.097 0.000 1.076 101 E CA -0.374 56.067 56.400 0.069 0.000 0.870 101 E CB 0.400 30.141 29.700 0.068 0.000 1.093 101 E HN 0.598 nan 8.360 nan 0.000 0.411 102 A N 4.612 127.509 122.820 0.129 0.000 2.483 102 A HA 0.351 4.665 4.320 -0.011 0.000 0.238 102 A C 0.189 177.987 177.584 0.355 0.000 1.070 102 A CA 0.089 52.246 52.037 0.200 0.000 0.770 102 A CB 0.324 19.523 19.000 0.331 0.000 1.008 102 A HN 0.800 nan 8.150 nan 0.000 0.497 103 R N 0.198 120.872 120.500 0.290 0.000 2.712 103 R HA 0.684 5.017 4.340 -0.011 0.000 0.272 103 R C -1.910 174.488 176.300 0.164 0.000 1.032 103 R CA -0.861 55.451 56.100 0.352 0.000 0.874 103 R CB 0.980 31.435 30.300 0.257 0.000 1.256 103 R HN 0.452 nan 8.270 nan 0.000 0.468 104 I N 1.926 122.598 120.570 0.169 0.000 2.418 104 I HA 0.371 4.535 4.170 -0.011 0.000 0.287 104 I C -1.024 175.271 176.117 0.296 0.000 1.008 104 I CA -1.222 60.170 61.300 0.153 0.000 1.104 104 I CB 1.976 39.950 38.000 -0.044 0.000 1.264 104 I HN 0.488 nan 8.210 nan 0.000 0.438 105 N N 4.614 123.452 118.700 0.231 0.000 2.408 105 N HA 0.543 5.277 4.740 -0.011 0.000 0.280 105 N C -0.463 175.193 175.510 0.243 0.000 1.002 105 N CA -0.370 52.818 53.050 0.230 0.000 0.907 105 N CB 2.225 40.800 38.487 0.147 0.000 1.161 105 N HN 0.687 nan 8.380 nan 0.000 0.488 106 T N -1.251 113.484 114.554 0.303 0.000 2.903 106 T HA 0.465 4.809 4.350 -0.011 0.000 0.299 106 T C -0.767 174.073 174.700 0.234 0.000 1.093 106 T CA -0.962 61.314 62.100 0.293 0.000 1.002 106 T CB 2.051 71.198 68.868 0.465 0.000 1.127 106 T HN 0.178 nan 8.240 nan 0.000 0.488 107 Q N 1.675 121.544 119.800 0.113 0.000 2.309 107 Q HA 0.462 4.795 4.340 -0.011 0.000 0.264 107 Q C -0.863 175.114 176.000 -0.039 0.000 1.008 107 Q CA -0.737 55.042 55.803 -0.040 0.000 0.853 107 Q CB 2.507 31.190 28.738 -0.092 0.000 1.314 107 Q HN 0.904 nan 8.270 nan 0.000 0.448 108 W N 1.754 122.951 121.300 -0.172 0.000 3.031 108 W HA 0.719 5.377 4.660 -0.003 0.000 0.337 108 W C -1.992 174.340 176.519 -0.311 0.000 1.187 108 W CA -1.052 56.053 57.345 -0.400 0.000 1.166 108 W CB 0.878 29.870 29.460 -0.780 0.000 1.437 108 W HN 0.393 nan 8.180 nan 0.000 0.551 109 L N 3.800 125.076 121.223 0.088 0.000 2.381 109 L HA 0.412 4.746 4.340 -0.011 0.000 0.274 109 L C -0.956 175.933 176.870 0.033 0.000 0.988 109 L CA -1.017 53.864 54.840 0.069 0.000 0.824 109 L CB 1.863 43.900 42.059 -0.036 0.000 1.263 109 L HN 0.248 nan 8.230 nan 0.000 0.410 110 L N 3.250 124.537 121.223 0.108 0.000 2.294 110 L HA 0.577 4.911 4.340 -0.011 0.000 0.283 110 L C -0.448 176.417 176.870 -0.007 0.000 1.015 110 L CA 0.169 55.001 54.840 -0.013 0.000 0.831 110 L CB 1.452 43.487 42.059 -0.040 0.000 1.217 110 L HN 0.491 nan 8.230 nan 0.000 0.420 111 T N 3.269 117.809 114.554 -0.023 0.000 2.770 111 T HA 0.505 4.849 4.350 -0.011 0.000 0.283 111 T C -0.003 174.693 174.700 -0.006 0.000 0.988 111 T CA -0.390 61.697 62.100 -0.021 0.000 0.957 111 T CB 1.007 69.861 68.868 -0.023 0.000 0.930 111 T HN 0.609 nan 8.240 nan 0.000 0.443 112 S N 1.885 117.575 115.700 -0.017 0.000 2.554 112 S HA 0.608 5.072 4.470 -0.011 0.000 0.278 112 S C 0.930 175.530 174.600 -0.001 0.000 1.242 112 S CA -0.871 57.331 58.200 0.003 0.000 1.051 112 S CB 1.165 64.353 63.200 -0.019 0.000 0.986 112 S HN 0.901 nan 8.310 nan 0.000 0.502 113 G N 1.924 110.739 108.800 0.024 0.000 2.398 113 G HA2 0.446 4.399 3.960 -0.011 0.000 0.246 113 G HA3 0.446 4.399 3.960 -0.011 0.000 0.246 113 G C 0.019 174.906 174.900 -0.021 0.000 1.289 113 G CA -0.218 44.877 45.100 -0.008 0.000 0.869 113 G HN 0.725 nan 8.290 nan 0.000 0.543 114 T N -1.449 113.084 114.554 -0.035 0.000 2.864 114 T HA 0.712 5.055 4.350 -0.011 0.000 0.299 114 T C 0.299 174.983 174.700 -0.027 0.000 1.166 114 T CA -0.270 61.805 62.100 -0.041 0.000 1.007 114 T CB 1.588 70.415 68.868 -0.068 0.000 1.219 114 T HN 0.841 nan 8.240 nan 0.000 0.506 115 T N -0.643 113.900 114.554 -0.017 0.000 2.816 115 T HA 0.373 4.717 4.350 -0.011 0.000 0.282 115 T C 1.088 175.796 174.700 0.014 0.000 0.993 115 T CA -0.360 61.739 62.100 -0.001 0.000 0.994 115 T CB 0.604 69.477 68.868 0.007 0.000 1.025 115 T HN 0.672 nan 8.240 nan 0.000 0.529 116 E N 0.761 120.976 120.200 0.025 0.000 2.130 116 E HA -0.102 4.242 4.350 -0.011 0.000 0.196 116 E C 2.352 179.001 176.600 0.081 0.000 0.998 116 E CA 1.734 58.160 56.400 0.043 0.000 0.806 116 E CB -0.700 29.022 29.700 0.036 0.000 0.738 116 E HN 0.789 nan 8.360 nan 0.000 0.459 117 A N 0.789 123.661 122.820 0.087 0.000 1.969 117 A HA -0.117 4.197 4.320 -0.011 0.000 0.218 117 A C 1.511 179.239 177.584 0.241 0.000 1.169 117 A CA 1.261 53.383 52.037 0.141 0.000 0.635 117 A CB -0.105 18.959 19.000 0.108 0.000 0.810 117 A HN 0.114 nan 8.150 nan 0.000 0.445 118 N N -0.375 118.395 118.700 0.116 0.000 2.235 118 N HA 0.265 4.998 4.740 -0.011 0.000 0.209 118 N C 1.245 176.642 175.510 -0.189 0.000 1.122 118 N CA 0.734 53.772 53.050 -0.019 0.000 0.845 118 N CB 0.267 38.706 38.487 -0.081 0.000 1.004 118 N HN 0.431 nan 8.380 nan 0.000 0.499 119 A N 0.855 123.678 122.820 0.006 0.000 2.015 119 A HA -0.093 4.221 4.320 -0.011 0.000 0.219 119 A C 1.865 179.424 177.584 -0.042 0.000 1.163 119 A CA 0.530 52.551 52.037 -0.026 0.000 0.646 119 A CB -0.791 18.232 19.000 0.038 0.000 0.806 119 A HN 0.594 nan 8.150 nan 0.000 0.448 120 W N 1.244 122.542 121.300 -0.004 0.000 2.421 120 W HA -0.106 4.546 4.660 -0.013 0.000 0.270 120 W C 0.550 177.066 176.519 -0.005 0.000 1.233 120 W CA 1.218 58.559 57.345 -0.006 0.000 1.226 120 W CB -0.570 28.886 29.460 -0.006 0.000 1.121 120 W HN 0.489 nan 8.180 nan 0.000 0.579 121 K N 1.248 121.125 120.400 -0.871 0.000 2.593 121 K HA 0.246 4.560 4.320 -0.011 0.000 0.208 121 K C 1.200 177.552 176.600 -0.413 0.000 1.051 121 K CA 0.547 56.359 56.287 -0.791 0.000 1.111 121 K CB 0.032 31.670 32.500 -1.437 0.000 0.849 121 K HN -0.018 nan 8.250 nan 0.000 0.479 122 S N -0.370 115.178 115.700 -0.254 0.000 2.558 122 S HA 0.028 4.492 4.470 -0.011 0.000 0.217 122 S C 0.337 174.879 174.600 -0.097 0.000 0.975 122 S CA -0.176 57.928 58.200 -0.159 0.000 0.912 122 S CB -0.023 63.111 63.200 -0.110 0.000 0.776 122 S HN 0.164 nan 8.310 nan 0.000 0.526 123 T N 2.580 117.085 114.554 -0.081 0.000 2.841 123 T HA 0.615 4.958 4.350 -0.011 0.000 0.285 123 T C -0.721 173.964 174.700 -0.024 0.000 0.991 123 T CA -0.600 61.476 62.100 -0.039 0.000 0.966 123 T CB 1.523 70.374 68.868 -0.029 0.000 0.962 123 T HN 0.169 nan 8.240 nan 0.000 0.438 124 L N 2.702 123.940 121.223 0.025 0.000 2.360 124 L HA 0.842 5.175 4.340 -0.011 0.000 0.271 124 L C -0.133 176.770 176.870 0.055 0.000 1.057 124 L CA -0.992 53.890 54.840 0.070 0.000 0.803 124 L CB 1.479 43.652 42.059 0.189 0.000 1.207 124 L HN 0.347 nan 8.230 nan 0.000 0.445 125 V N 0.996 120.805 119.914 -0.175 0.000 2.876 125 V HA 1.000 5.114 4.120 -0.011 0.000 0.312 125 V C -0.271 175.190 176.094 -1.056 0.000 1.085 125 V CA 0.127 62.123 62.300 -0.506 0.000 0.945 125 V CB 1.861 33.511 31.823 -0.289 0.000 1.017 125 V HN 0.854 nan 8.190 nan 0.000 0.428 126 G N 3.569 111.287 108.800 -1.804 0.000 2.550 126 G HA2 0.642 4.595 3.960 -0.011 0.000 0.293 126 G HA3 0.642 4.595 3.960 -0.011 0.000 0.293 126 G C -1.796 172.200 174.900 -1.508 0.000 1.402 126 G CA -0.308 43.640 45.100 -1.921 0.000 0.784 126 G HN 1.546 nan 8.290 nan 0.000 0.482 127 H N -1.273 117.401 119.070 -0.660 0.000 2.771 127 H HA 0.799 5.352 4.556 -0.005 0.000 0.361 127 H C -1.814 173.624 175.328 0.184 0.000 1.108 127 H CA -0.942 54.988 56.048 -0.196 0.000 1.201 127 H CB 2.575 32.261 29.762 -0.127 0.000 1.681 127 H HN 0.290 nan 8.280 nan 0.000 0.534 128 D N 1.760 122.401 120.400 0.401 0.000 2.481 128 D HA 0.419 5.053 4.640 -0.011 0.000 0.244 128 D C -0.642 175.774 176.300 0.193 0.000 1.057 128 D CA -0.487 53.697 54.000 0.306 0.000 0.848 128 D CB 2.414 43.496 40.800 0.470 0.000 1.388 128 D HN 0.665 nan 8.370 nan 0.000 0.475 129 T N 1.830 116.391 114.554 0.013 0.000 2.812 129 T HA 0.486 4.829 4.350 -0.011 0.000 0.282 129 T C -0.552 174.105 174.700 -0.071 0.000 0.990 129 T CA -0.472 61.676 62.100 0.079 0.000 0.960 129 T CB 0.309 69.261 68.868 0.140 0.000 0.948 129 T HN 0.055 nan 8.240 nan 0.000 0.438 130 F N 1.580 121.696 119.950 0.276 0.000 2.422 130 F HA 0.702 5.222 4.527 -0.012 0.000 0.333 130 F C 0.944 177.040 175.800 0.494 0.000 1.095 130 F CA -0.716 57.505 58.000 0.369 0.000 1.038 130 F CB 1.960 41.158 39.000 0.329 0.000 1.156 130 F HN 0.402 nan 8.300 nan 0.000 0.483 131 T N 0.695 115.695 114.554 0.744 0.000 2.896 131 T HA 0.305 4.648 4.350 -0.011 0.000 0.297 131 T C 0.470 175.461 174.700 0.485 0.000 1.108 131 T CA -0.789 61.686 62.100 0.624 0.000 1.004 131 T CB 1.490 70.565 68.868 0.346 0.000 1.159 131 T HN 0.673 nan 8.240 nan 0.000 0.499 132 K N 1.239 121.689 120.400 0.083 0.000 2.486 132 K HA 0.164 4.477 4.320 -0.011 0.000 0.194 132 K C 0.289 176.951 176.600 0.102 0.000 1.033 132 K CA 0.391 56.567 56.287 -0.184 0.000 1.004 132 K CB 0.099 32.316 32.500 -0.472 0.000 0.798 132 K HN 0.361 nan 8.250 nan 0.000 0.495 133 V N 1.658 121.661 119.914 0.149 0.000 2.547 133 V HA 0.200 4.313 4.120 -0.011 0.000 0.299 133 V C 0.048 176.153 176.094 0.017 0.000 1.040 133 V CA -1.169 61.176 62.300 0.075 0.000 0.913 133 V CB 1.802 33.639 31.823 0.023 0.000 0.992 133 V HN 0.020 nan 8.190 nan 0.000 0.449 134 K N 5.051 125.263 120.400 -0.313 0.000 2.298 134 K HA 0.422 4.736 4.320 -0.011 0.000 0.280 134 K C -1.996 174.478 176.600 -0.210 0.000 1.032 134 K CA -1.000 54.961 56.287 -0.544 0.000 0.958 134 K CB 0.946 32.853 32.500 -0.989 0.000 0.978 134 K HN 0.676 nan 8.250 nan 0.000 0.472 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.073 63.100 -0.046 0.000 0.800 135 P CB 0.000 31.705 31.700 0.008 0.000 0.726