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 3ih5_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANNLFVYCEI EEGIVADVSL ELLTKGRSLA NELNCQLEAV VAGTGLKEIE DATA SEQUENCE KQILPYGVDK LHVFDAEGLY PYTSLPHTSI LVNLFKEEQP QICLXGATVI DATA SEQUENCE GRDLGPRVSS ALTSGLTADC TSLEIGDHED KKEGKVYKNL LYQIRPAFGG DATA SEQUENCE NIVATIVNPE HRPQXATVRE GVXKKEIVSP AYQGEVIRHD VKKYVADTDY DATA SEQUENCE VVKVI 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.626 177.584 0.070 0.000 1.274 0 A CA 0.000 52.072 52.037 0.059 0.000 0.836 0 A CB 0.000 19.036 19.000 0.060 0.000 0.831 1 N N 1.446 120.185 118.700 0.065 0.000 2.623 1 N HA 0.377 5.117 4.740 0.000 0.000 0.256 1 N C -0.854 174.705 175.510 0.080 0.000 1.045 1 N CA -0.736 52.354 53.050 0.067 0.000 0.863 1 N CB 1.014 39.528 38.487 0.045 0.000 1.182 1 N HN 0.624 nan 8.380 nan 0.000 0.523 2 N N 0.903 119.682 118.700 0.131 0.000 2.538 2 N HA 0.387 5.127 4.740 0.000 0.000 0.292 2 N C -1.006 174.598 175.510 0.158 0.000 1.262 2 N CA -0.496 52.629 53.050 0.124 0.000 0.976 2 N CB 0.838 39.385 38.487 0.100 0.000 1.161 2 N HN 0.234 nan 8.380 nan 0.000 0.598 3 L N 1.054 122.337 121.223 0.100 0.000 2.294 3 L HA 0.532 4.872 4.340 0.000 0.000 0.283 3 L C -1.445 175.483 176.870 0.097 0.000 1.015 3 L CA -0.563 54.339 54.840 0.104 0.000 0.831 3 L CB -0.592 41.495 42.059 0.047 0.000 1.217 3 L HN 0.240 nan 8.230 nan 0.000 0.420 4 F N 4.010 123.914 119.950 -0.077 0.000 2.377 4 F HA 0.695 5.222 4.527 0.000 0.000 0.328 4 F C 0.325 176.164 175.800 0.066 0.000 1.094 4 F CA -0.440 57.549 58.000 -0.018 0.000 1.093 4 F CB 1.941 40.846 39.000 -0.159 0.000 1.214 4 F HN 0.209 nan 8.300 nan 0.000 0.518 5 V N 2.501 122.581 119.914 0.278 0.000 2.686 5 V HA 0.182 4.302 4.120 0.000 0.000 0.306 5 V C -1.394 174.892 176.094 0.320 0.000 1.065 5 V CA -1.083 61.359 62.300 0.238 0.000 0.894 5 V CB 1.780 33.666 31.823 0.104 0.000 1.004 5 V HN 0.540 nan 8.190 nan 0.000 0.424 6 Y N 4.436 124.859 120.300 0.205 0.000 2.404 6 Y HA 0.384 4.934 4.550 0.000 0.000 0.344 6 Y C 0.222 176.192 175.900 0.117 0.000 0.995 6 Y CA -0.487 57.722 58.100 0.183 0.000 1.201 6 Y CB 0.686 39.241 38.460 0.159 0.000 1.151 6 Y HN 0.659 nan 8.280 nan 0.000 0.517 7 C N 7.595 126.689 119.300 -0.344 0.000 2.256 7 C HA 0.205 4.665 4.460 0.000 0.000 0.333 7 C C 0.371 175.038 174.990 -0.538 0.000 1.183 7 C CA -0.801 58.028 59.018 -0.315 0.000 1.692 7 C CB -1.301 26.349 27.740 -0.150 0.000 2.274 7 C HN 0.829 nan 8.230 nan 0.000 0.509 8 E N 3.294 123.269 120.200 -0.374 0.000 2.338 8 E HA 0.351 4.702 4.350 0.000 0.000 0.272 8 E C -0.672 175.881 176.600 -0.078 0.000 1.029 8 E CA -0.297 55.965 56.400 -0.229 0.000 0.872 8 E CB 0.599 30.283 29.700 -0.028 0.000 1.015 8 E HN 0.571 nan 8.360 nan 0.000 0.417 9 I N 3.573 124.158 120.570 0.027 0.000 2.493 9 I HA 0.289 4.459 4.170 0.000 0.000 0.298 9 I C -0.507 175.716 176.117 0.176 0.000 0.998 9 I CA -0.414 60.935 61.300 0.082 0.000 1.137 9 I CB 1.789 39.859 38.000 0.117 0.000 1.310 9 I HN 0.729 nan 8.210 nan 0.000 0.445 10 E N 5.687 125.962 120.200 0.125 0.000 2.287 10 E HA 0.212 4.562 4.350 0.000 0.000 0.274 10 E C -0.797 175.855 176.600 0.086 0.000 0.896 10 E CA -0.281 56.233 56.400 0.189 0.000 0.788 10 E CB 1.131 30.905 29.700 0.122 0.000 1.244 10 E HN 0.630 nan 8.360 nan 0.000 0.408 11 E N 2.303 122.549 120.200 0.077 0.000 2.403 11 E HA -0.329 4.021 4.350 0.000 0.000 0.241 11 E C 0.633 177.173 176.600 -0.100 0.000 1.201 11 E CA 0.672 57.050 56.400 -0.036 0.000 0.721 11 E CB -1.404 28.318 29.700 0.038 0.000 1.245 11 E HN 1.056 nan 8.360 nan 0.000 0.392 12 G N -0.925 107.772 108.800 -0.171 0.000 2.225 12 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 12 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 12 G C 0.146 175.011 174.900 -0.058 0.000 0.988 12 G CA 0.252 45.277 45.100 -0.124 0.000 0.625 12 G HN 0.242 nan 8.290 nan 0.000 0.527 13 I N 1.708 122.259 120.570 -0.032 0.000 2.330 13 I HA 0.455 4.625 4.170 0.000 0.000 0.289 13 I C 0.898 177.009 176.117 -0.009 0.000 1.001 13 I CA -0.877 60.416 61.300 -0.013 0.000 1.193 13 I CB 1.768 39.767 38.000 -0.002 0.000 1.345 13 I HN -0.025 nan 8.210 nan 0.000 0.461 14 V N 6.433 126.336 119.914 -0.017 0.000 2.584 14 V HA 0.086 4.206 4.120 0.000 0.000 0.303 14 V C 1.041 177.113 176.094 -0.037 0.000 1.035 14 V CA -0.210 62.069 62.300 -0.035 0.000 1.172 14 V CB 0.108 31.903 31.823 -0.047 0.000 0.896 14 V HN 0.883 nan 8.190 nan 0.000 0.486 15 A N 4.087 126.883 122.820 -0.041 0.000 2.483 15 A HA 0.133 4.453 4.320 0.000 0.000 0.238 15 A C 1.219 178.770 177.584 -0.055 0.000 1.070 15 A CA -0.245 51.772 52.037 -0.034 0.000 0.770 15 A CB -0.019 18.966 19.000 -0.025 0.000 1.008 15 A HN 0.904 nan 8.150 nan 0.000 0.497 16 D N 0.768 121.143 120.400 -0.041 0.000 2.182 16 D HA -0.140 4.500 4.640 0.000 0.000 0.201 16 D C 1.999 178.259 176.300 -0.068 0.000 0.986 16 D CA 1.764 55.733 54.000 -0.052 0.000 0.847 16 D CB -0.233 40.552 40.800 -0.026 0.000 0.942 16 D HN 0.323 nan 8.370 nan 0.000 0.467 17 V N 0.236 120.121 119.914 -0.049 0.000 2.343 17 V HA -0.219 3.901 4.120 0.000 0.000 0.247 17 V C 2.398 178.455 176.094 -0.061 0.000 1.051 17 V CA 1.722 63.997 62.300 -0.042 0.000 1.036 17 V CB -0.817 30.994 31.823 -0.019 0.000 0.654 17 V HN 0.093 nan 8.190 nan 0.000 0.451 18 S N 0.775 116.429 115.700 -0.076 0.000 2.368 18 S HA -0.061 4.410 4.470 0.000 0.000 0.225 18 S C 1.945 176.433 174.600 -0.187 0.000 1.030 18 S CA 1.563 59.705 58.200 -0.097 0.000 0.999 18 S CB -0.453 62.684 63.200 -0.105 0.000 0.844 18 S HN 0.515 nan 8.310 nan 0.000 0.459 19 L N 1.339 122.400 121.223 -0.270 0.000 2.083 19 L HA -0.128 4.212 4.340 0.000 0.000 0.209 19 L C 2.465 179.088 176.870 -0.411 0.000 1.083 19 L CA 1.277 55.787 54.840 -0.551 0.000 0.752 19 L CB -0.711 40.987 42.059 -0.602 0.000 0.899 19 L HN 0.334 nan 8.230 nan 0.000 0.433 20 E N 0.223 120.303 120.200 -0.200 0.000 2.204 20 E HA -0.171 4.179 4.350 0.000 0.000 0.194 20 E C 2.283 178.834 176.600 -0.081 0.000 0.989 20 E CA 0.893 57.231 56.400 -0.104 0.000 0.824 20 E CB -0.042 29.626 29.700 -0.054 0.000 0.756 20 E HN 0.492 nan 8.360 nan 0.000 0.477 21 L N 0.334 121.504 121.223 -0.088 0.000 2.270 21 L HA -0.040 4.300 4.340 0.000 0.000 0.210 21 L C 2.191 179.030 176.870 -0.053 0.000 1.104 21 L CA 0.292 55.105 54.840 -0.045 0.000 0.804 21 L CB -0.075 41.977 42.059 -0.012 0.000 0.937 21 L HN 0.158 nan 8.230 nan 0.000 0.450 22 L N -0.707 120.446 121.223 -0.116 0.000 2.083 22 L HA -0.180 4.160 4.340 0.000 0.000 0.209 22 L C 2.560 179.405 176.870 -0.042 0.000 1.083 22 L CA 1.372 56.154 54.840 -0.097 0.000 0.752 22 L CB -0.845 41.105 42.059 -0.182 0.000 0.899 22 L HN 0.257 nan 8.230 nan 0.000 0.433 23 T N -0.756 113.771 114.554 -0.045 0.000 2.701 23 T HA -0.203 4.147 4.350 0.000 0.000 0.263 23 T C 1.927 176.634 174.700 0.012 0.000 1.040 23 T CA 1.416 63.538 62.100 0.038 0.000 1.147 23 T CB -0.123 68.782 68.868 0.061 0.000 0.865 23 T HN 0.044 nan 8.240 nan 0.000 0.426 24 K N 1.410 121.809 120.400 -0.002 0.000 2.057 24 K HA 0.012 4.332 4.320 0.000 0.000 0.207 24 K C 2.372 178.974 176.600 0.003 0.000 1.049 24 K CA 1.706 57.995 56.287 0.003 0.000 0.931 24 K CB -1.146 31.356 32.500 0.003 0.000 0.714 24 K HN 0.309 nan 8.250 nan 0.000 0.440 25 G N 0.979 109.779 108.800 0.001 0.000 2.476 25 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 25 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 25 G C 1.695 176.593 174.900 -0.003 0.000 1.164 25 G CA 0.850 45.952 45.100 0.004 0.000 0.768 25 G HN 0.216 nan 8.290 nan 0.000 0.560 26 R N 1.122 121.615 120.500 -0.012 0.000 2.103 26 R HA -0.087 4.253 4.340 0.000 0.000 0.242 26 R C 2.907 179.202 176.300 -0.008 0.000 1.142 26 R CA 1.844 57.931 56.100 -0.022 0.000 0.960 26 R CB -0.995 29.282 30.300 -0.038 0.000 0.858 26 R HN 0.414 nan 8.270 nan 0.000 0.439 27 S N 0.753 116.451 115.700 -0.002 0.000 2.368 27 S HA -0.055 4.415 4.470 0.000 0.000 0.224 27 S C 2.164 176.763 174.600 -0.000 0.000 1.029 27 S CA 1.058 59.258 58.200 0.001 0.000 0.988 27 S CB -0.264 62.938 63.200 0.002 0.000 0.838 27 S HN 0.243 nan 8.310 nan 0.000 0.462 28 L N 1.448 122.672 121.223 0.000 0.000 2.046 28 L HA -0.092 4.248 4.340 0.000 0.000 0.208 28 L C 2.913 179.785 176.870 0.002 0.000 1.077 28 L CA 1.194 56.033 54.840 -0.001 0.000 0.747 28 L CB -0.800 41.262 42.059 0.005 0.000 0.896 28 L HN 0.351 nan 8.230 nan 0.000 0.432 29 A N 0.263 123.087 122.820 0.005 0.000 1.933 29 A HA -0.210 4.110 4.320 0.000 0.000 0.218 29 A C 2.056 179.647 177.584 0.012 0.000 1.175 29 A CA 1.891 53.934 52.037 0.009 0.000 0.628 29 A CB -0.562 18.442 19.000 0.006 0.000 0.814 29 A HN 0.426 nan 8.150 nan 0.000 0.444 30 N N -0.250 118.456 118.700 0.010 0.000 2.120 30 N HA -0.160 4.580 4.740 0.000 0.000 0.188 30 N C 1.666 177.180 175.510 0.007 0.000 1.024 30 N CA 1.616 54.674 53.050 0.013 0.000 0.852 30 N CB -0.375 38.120 38.487 0.012 0.000 1.003 30 N HN 0.767 nan 8.380 nan 0.000 0.424 31 E N 0.161 120.361 120.200 0.000 0.000 2.216 31 E HA 0.040 4.390 4.350 0.000 0.000 0.192 31 E C 1.502 178.098 176.600 -0.006 0.000 0.988 31 E CA 0.291 56.687 56.400 -0.007 0.000 0.834 31 E CB 0.120 29.809 29.700 -0.018 0.000 0.772 31 E HN 0.279 nan 8.360 nan 0.000 0.479 32 L N 0.528 121.751 121.223 -0.000 0.000 2.509 32 L HA 0.051 4.392 4.340 0.000 0.000 0.222 32 L C 0.252 177.129 176.870 0.012 0.000 1.123 32 L CA -0.021 54.822 54.840 0.005 0.000 0.856 32 L CB -0.086 41.980 42.059 0.011 0.000 0.985 32 L HN 0.131 nan 8.230 nan 0.000 0.456 33 N N 0.427 119.134 118.700 0.013 0.000 2.740 33 N HA -0.178 4.562 4.740 0.000 0.000 0.248 33 N C -0.086 175.437 175.510 0.022 0.000 1.062 33 N CA 1.083 54.143 53.050 0.017 0.000 0.704 33 N CB -1.644 36.852 38.487 0.014 0.000 0.968 33 N HN 0.553 nan 8.380 nan 0.000 0.547 34 C N -2.072 117.243 119.300 0.024 0.000 2.967 34 C HA 0.671 5.131 4.460 0.000 0.000 0.372 34 C C 0.555 175.561 174.990 0.028 0.000 1.455 34 C CA -0.933 58.102 59.018 0.029 0.000 1.638 34 C CB 1.345 29.105 27.740 0.034 0.000 2.096 34 C HN 0.319 nan 8.230 nan 0.000 0.466 35 Q N 0.160 119.976 119.800 0.026 0.000 2.205 35 Q HA 0.587 4.927 4.340 0.000 0.000 0.249 35 Q C -1.097 174.894 176.000 -0.016 0.000 0.948 35 Q CA -0.599 55.213 55.803 0.016 0.000 0.895 35 Q CB 1.654 30.401 28.738 0.015 0.000 1.249 35 Q HN 0.644 nan 8.270 nan 0.000 0.458 36 L N 1.716 122.922 121.223 -0.028 0.000 2.264 36 L HA 0.311 4.651 4.340 0.000 0.000 0.289 36 L C -0.819 175.965 176.870 -0.144 0.000 1.044 36 L CA 0.434 55.232 54.840 -0.071 0.000 0.807 36 L CB 0.786 42.815 42.059 -0.050 0.000 1.192 36 L HN 0.556 nan 8.230 nan 0.000 0.425 37 E N 3.652 123.663 120.200 -0.315 0.000 2.281 37 E HA 0.879 5.229 4.350 0.000 0.000 0.262 37 E C -1.226 175.164 176.600 -0.351 0.000 0.933 37 E CA -1.176 54.931 56.400 -0.487 0.000 0.809 37 E CB 2.028 31.050 29.700 -1.131 0.000 1.242 37 E HN 0.744 nan 8.360 nan 0.000 0.418 38 A N 0.828 123.584 122.820 -0.107 0.000 2.587 38 A HA 0.667 4.987 4.320 0.000 0.000 0.293 38 A C -1.405 176.364 177.584 0.308 0.000 1.087 38 A CA -0.593 51.504 52.037 0.100 0.000 0.692 38 A CB 1.604 20.634 19.000 0.050 0.000 1.291 38 A HN 0.265 nan 8.150 nan 0.000 0.407 39 V N 0.443 120.566 119.914 0.348 0.000 2.709 39 V HA 0.787 4.907 4.120 0.000 0.000 0.308 39 V C -0.747 175.487 176.094 0.234 0.000 1.062 39 V CA -0.633 61.924 62.300 0.428 0.000 0.901 39 V CB 1.481 33.619 31.823 0.526 0.000 1.003 39 V HN 1.184 nan 8.190 nan 0.000 0.425 40 V N 3.072 123.137 119.914 0.252 0.000 2.888 40 V HA 0.979 5.099 4.120 0.000 0.000 0.309 40 V C -0.775 175.447 176.094 0.214 0.000 1.114 40 V CA -0.006 62.363 62.300 0.114 0.000 0.940 40 V CB 2.130 33.984 31.823 0.053 0.000 1.021 40 V HN 1.338 nan 8.190 nan 0.000 0.426 41 A N 3.911 126.820 122.820 0.147 0.000 2.408 41 A HA 1.036 5.356 4.320 0.000 0.000 0.295 41 A C -0.043 177.652 177.584 0.185 0.000 1.040 41 A CA 0.260 52.365 52.037 0.113 0.000 0.707 41 A CB 1.639 20.507 19.000 -0.219 0.000 1.235 41 A HN 2.119 nan 8.150 nan 0.000 0.418 42 G N 0.037 108.941 108.800 0.172 0.000 2.435 42 G HA2 0.585 4.545 3.960 0.000 0.000 0.228 42 G HA3 0.585 4.545 3.960 0.000 0.000 0.228 42 G C -0.894 174.092 174.900 0.143 0.000 1.198 42 G CA 0.267 45.502 45.100 0.225 0.000 0.948 42 G HN 1.057 nan 8.290 nan 0.000 0.487 43 T N -0.227 114.370 114.554 0.073 0.000 2.893 43 T HA 0.589 4.939 4.350 0.000 0.000 0.291 43 T C 0.556 175.241 174.700 -0.024 0.000 1.028 43 T CA 0.748 62.871 62.100 0.039 0.000 0.995 43 T CB 1.351 70.254 68.868 0.059 0.000 1.051 43 T HN 2.379 nan 8.240 nan 0.000 0.470 44 G N 1.866 110.663 108.800 -0.006 0.000 2.374 44 G HA2 -0.179 3.781 3.960 0.000 0.000 0.289 44 G HA3 -0.179 3.781 3.960 0.000 0.000 0.289 44 G C 0.088 174.972 174.900 -0.028 0.000 1.004 44 G CA -0.220 44.868 45.100 -0.020 0.000 1.292 44 G HN 0.749 nan 8.290 nan 0.000 0.502 45 L N 0.176 121.392 121.223 -0.012 0.000 3.062 45 L HA 0.272 4.612 4.340 0.000 0.000 0.255 45 L C 2.201 179.064 176.870 -0.012 0.000 1.274 45 L CA -0.458 54.375 54.840 -0.012 0.000 1.047 45 L CB 0.213 42.275 42.059 0.005 0.000 1.402 45 L HN 0.316 nan 8.230 nan 0.000 0.550 46 K N 1.531 121.922 120.400 -0.014 0.000 2.089 46 K HA -0.170 4.150 4.320 0.000 0.000 0.210 46 K C 0.683 177.274 176.600 -0.015 0.000 1.048 46 K CA 1.700 57.978 56.287 -0.015 0.000 0.926 46 K CB 0.174 32.666 32.500 -0.013 0.000 0.714 46 K HN 0.521 nan 8.250 nan 0.000 0.448 47 E N -0.135 120.057 120.200 -0.013 0.000 3.157 47 E HA 0.058 4.408 4.350 0.000 0.000 0.203 47 E C 0.694 177.291 176.600 -0.005 0.000 0.982 47 E CA -0.148 56.247 56.400 -0.010 0.000 1.217 47 E CB 0.195 29.890 29.700 -0.009 0.000 1.123 47 E HN 0.051 nan 8.360 nan 0.000 0.457 48 I N 2.926 123.493 120.570 -0.005 0.000 2.361 48 I HA -0.271 3.899 4.170 0.000 0.000 0.251 48 I C 2.411 178.534 176.117 0.011 0.000 1.133 48 I CA 1.516 62.817 61.300 0.001 0.000 1.413 48 I CB -0.047 37.954 38.000 0.002 0.000 1.073 48 I HN 0.232 nan 8.210 nan 0.000 0.424 49 E N 0.807 121.011 120.200 0.007 0.000 2.219 49 E HA -0.303 4.047 4.350 0.000 0.000 0.198 49 E C 1.860 178.476 176.600 0.026 0.000 0.998 49 E CA 1.335 57.743 56.400 0.015 0.000 0.818 49 E CB -0.769 28.933 29.700 0.002 0.000 0.741 49 E HN 0.530 nan 8.360 nan 0.000 0.477 50 K N 0.475 120.886 120.400 0.019 0.000 2.152 50 K HA -0.150 4.170 4.320 0.000 0.000 0.206 50 K C 2.301 178.925 176.600 0.040 0.000 1.048 50 K CA 1.762 58.061 56.287 0.021 0.000 0.933 50 K CB -0.046 32.460 32.500 0.011 0.000 0.721 50 K HN 0.333 nan 8.250 nan 0.000 0.447 51 Q N -0.445 119.387 119.800 0.054 0.000 2.354 51 Q HA 0.063 4.403 4.340 0.000 0.000 0.203 51 Q C 1.784 177.887 176.000 0.170 0.000 0.933 51 Q CA 0.618 56.479 55.803 0.096 0.000 0.901 51 Q CB 0.327 29.102 28.738 0.062 0.000 1.007 51 Q HN 0.302 nan 8.270 nan 0.000 0.495 52 I N -0.101 120.542 120.570 0.121 0.000 2.947 52 I HA -0.120 4.050 4.170 0.000 0.000 0.263 52 I C 1.971 178.179 176.117 0.152 0.000 1.130 52 I CA 0.271 61.652 61.300 0.135 0.000 1.448 52 I CB 0.104 38.137 38.000 0.055 0.000 1.222 52 I HN 0.080 nan 8.210 nan 0.000 0.453 53 L N 1.242 122.518 121.223 0.088 0.000 2.043 53 L HA -0.165 4.175 4.340 0.000 0.000 0.212 53 L C -0.439 176.449 176.870 0.032 0.000 1.075 53 L CA 1.843 56.730 54.840 0.079 0.000 0.752 53 L CB -1.932 40.183 42.059 0.094 0.000 0.891 53 L HN 0.179 nan 8.230 nan 0.000 0.432 54 P HA -0.192 nan 4.420 nan 0.000 0.221 54 P C 0.863 177.952 177.300 -0.350 0.000 1.145 54 P CA 1.383 64.390 63.100 -0.155 0.000 0.795 54 P CB -0.107 31.453 31.700 -0.234 0.000 0.775 55 Y N -1.462 118.739 120.300 -0.167 0.000 2.578 55 Y HA 0.270 4.820 4.550 0.000 0.000 0.297 55 Y C 1.723 177.405 175.900 -0.363 0.000 1.176 55 Y CA 0.768 58.748 58.100 -0.200 0.000 1.315 55 Y CB -0.509 37.877 38.460 -0.124 0.000 1.031 55 Y HN -0.009 nan 8.280 nan 0.000 0.524 56 G N -0.117 108.325 108.800 -0.598 0.000 2.145 56 G HA2 -0.210 3.750 3.960 0.000 0.000 0.176 56 G HA3 -0.210 3.750 3.960 0.000 0.000 0.176 56 G C -0.492 174.034 174.900 -0.624 0.000 1.013 56 G CA -0.213 44.132 45.100 -1.259 0.000 0.689 56 G HN 0.059 nan 8.290 nan 0.000 0.506 57 V N 1.088 120.837 119.914 -0.274 0.000 2.455 57 V HA 0.264 4.384 4.120 0.000 0.000 0.273 57 V C 1.103 177.268 176.094 0.117 0.000 1.045 57 V CA 0.228 62.503 62.300 -0.042 0.000 0.976 57 V CB 1.428 33.245 31.823 -0.011 0.000 0.993 57 V HN 0.302 nan 8.190 nan 0.000 0.475 58 D N 3.196 123.651 120.400 0.093 0.000 2.249 58 D HA 0.074 4.714 4.640 0.000 0.000 0.205 58 D C 0.748 177.054 176.300 0.011 0.000 0.962 58 D CA 0.915 54.982 54.000 0.112 0.000 0.860 58 D CB 0.498 41.343 40.800 0.075 0.000 0.955 58 D HN 0.488 nan 8.370 nan 0.000 0.505 59 K N 0.302 120.669 120.400 -0.054 0.000 2.588 59 K HA 0.314 4.634 4.320 0.000 0.000 0.250 59 K C -2.065 174.422 176.600 -0.190 0.000 0.972 59 K CA -0.647 55.553 56.287 -0.145 0.000 0.821 59 K CB 1.565 33.970 32.500 -0.158 0.000 1.249 59 K HN -0.148 nan 8.250 nan 0.000 0.442 60 L N 4.698 125.802 121.223 -0.199 0.000 2.319 60 L HA 0.460 4.800 4.340 0.000 0.000 0.281 60 L C -1.338 175.439 176.870 -0.154 0.000 1.005 60 L CA -0.167 54.613 54.840 -0.100 0.000 0.828 60 L CB 1.002 43.044 42.059 -0.029 0.000 1.227 60 L HN 0.676 nan 8.230 nan 0.000 0.415 61 H N 5.049 124.204 119.070 0.142 0.000 2.604 61 H HA 0.446 5.002 4.556 0.000 0.000 0.306 61 H C -0.866 174.541 175.328 0.131 0.000 1.075 61 H CA -0.547 55.626 56.048 0.208 0.000 1.357 61 H CB 1.644 31.671 29.762 0.441 0.000 1.426 61 H HN 0.386 nan 8.280 nan 0.000 0.470 62 V N 5.894 125.811 119.914 0.005 0.000 2.409 62 V HA 0.226 4.346 4.120 0.000 0.000 0.291 62 V C -0.470 175.482 176.094 -0.236 0.000 1.020 62 V CA -0.599 61.690 62.300 -0.018 0.000 0.848 62 V CB 0.768 32.568 31.823 -0.038 0.000 0.990 62 V HN 0.528 nan 8.190 nan 0.000 0.430 63 F N 3.036 123.012 119.950 0.044 0.000 2.426 63 F HA 0.581 5.108 4.527 0.000 0.000 0.348 63 F C 0.057 175.857 175.800 0.000 0.000 1.124 63 F CA -0.501 57.497 58.000 -0.004 0.000 1.008 63 F CB 1.714 40.660 39.000 -0.090 0.000 1.139 63 F HN 0.377 nan 8.300 nan 0.000 0.452 64 D N 3.164 123.646 120.400 0.136 0.000 2.402 64 D HA 0.643 5.283 4.640 0.000 0.000 0.252 64 D C -1.333 175.017 176.300 0.084 0.000 1.294 64 D CA -0.051 54.004 54.000 0.091 0.000 0.948 64 D CB 1.436 42.264 40.800 0.046 0.000 1.202 64 D HN 0.674 nan 8.370 nan 0.000 0.561 65 A N 3.068 125.944 122.820 0.093 0.000 2.594 65 A HA 0.470 4.790 4.320 0.000 0.000 0.291 65 A C 0.886 178.523 177.584 0.088 0.000 1.105 65 A CA -0.443 51.643 52.037 0.082 0.000 0.694 65 A CB 1.501 20.551 19.000 0.084 0.000 1.291 65 A HN 0.294 nan 8.150 nan 0.000 0.410 66 E N 0.754 121.000 120.200 0.076 0.000 2.085 66 E HA -0.157 4.193 4.350 0.000 0.000 0.194 66 E C 1.782 178.441 176.600 0.099 0.000 0.994 66 E CA 1.921 58.371 56.400 0.083 0.000 0.801 66 E CB -0.218 29.520 29.700 0.064 0.000 0.743 66 E HN 0.840 nan 8.360 nan 0.000 0.453 67 G N -0.116 108.732 108.800 0.081 0.000 3.026 67 G HA2 -0.002 3.958 3.960 0.000 0.000 0.208 67 G HA3 -0.002 3.958 3.960 0.000 0.000 0.208 67 G C 1.273 176.224 174.900 0.085 0.000 1.169 67 G CA -0.201 44.940 45.100 0.068 0.000 0.788 67 G HN 0.155 nan 8.290 nan 0.000 0.533 68 L N -1.016 120.288 121.223 0.135 0.000 2.607 68 L HA 0.380 4.720 4.340 0.000 0.000 0.228 68 L C -0.017 177.076 176.870 0.372 0.000 1.123 68 L CA -0.079 54.883 54.840 0.203 0.000 0.890 68 L CB 0.168 42.296 42.059 0.115 0.000 1.103 68 L HN 0.220 nan 8.230 nan 0.000 0.468 69 Y N 0.777 121.158 120.300 0.135 0.000 2.470 69 Y HA 0.477 5.027 4.550 0.000 0.000 0.341 69 Y C -2.441 173.502 175.900 0.072 0.000 1.021 69 Y CA -2.179 55.994 58.100 0.121 0.000 1.025 69 Y CB 1.669 40.193 38.460 0.106 0.000 1.266 69 Y HN -0.146 nan 8.280 nan 0.000 0.448 70 P HA 0.070 nan 4.420 nan 0.000 0.272 70 P C -1.421 175.687 177.300 -0.321 0.000 1.240 70 P CA -0.117 62.417 63.100 -0.944 0.000 0.791 70 P CB 0.299 31.613 31.700 -0.643 0.000 0.978 71 Y N 1.482 121.545 120.300 -0.395 0.000 2.881 71 Y HA 0.146 4.696 4.550 0.000 0.000 0.335 71 Y C 0.321 176.023 175.900 -0.331 0.000 1.263 71 Y CA 0.563 58.383 58.100 -0.467 0.000 1.572 71 Y CB -0.305 37.874 38.460 -0.468 0.000 1.237 71 Y HN 0.412 nan 8.280 nan 0.000 0.568 72 T N 1.175 115.211 114.554 -0.864 0.000 2.916 72 T HA 0.421 4.772 4.350 0.000 0.000 0.292 72 T C 0.646 174.755 174.700 -0.986 0.000 1.064 72 T CA -0.437 61.277 62.100 -0.643 0.000 1.011 72 T CB 1.614 70.300 68.868 -0.302 0.000 1.152 72 T HN 0.531 nan 8.240 nan 0.000 0.510 73 S N -0.006 115.378 115.700 -0.526 0.000 2.377 73 S HA 0.092 4.562 4.470 0.000 0.000 0.223 73 S C 1.953 176.377 174.600 -0.294 0.000 1.030 73 S CA 0.465 58.441 58.200 -0.372 0.000 0.970 73 S CB -0.575 62.545 63.200 -0.134 0.000 0.830 73 S HN 0.599 nan 8.310 nan 0.000 0.473 74 L N 1.299 122.353 121.223 -0.282 0.000 2.044 74 L HA -0.011 4.329 4.340 0.000 0.000 0.205 74 L C -0.844 175.912 176.870 -0.189 0.000 1.075 74 L CA 1.156 55.853 54.840 -0.237 0.000 0.747 74 L CB -2.008 39.867 42.059 -0.306 0.000 0.903 74 L HN 0.180 nan 8.230 nan 0.000 0.435 75 P HA -0.161 nan 4.420 nan 0.000 0.215 75 P C 1.529 178.725 177.300 -0.173 0.000 1.157 75 P CA 1.473 64.492 63.100 -0.134 0.000 0.868 75 P CB -0.147 31.506 31.700 -0.079 0.000 0.788 76 H N -1.409 117.473 119.070 -0.313 0.000 2.421 76 H HA -0.038 4.518 4.556 0.000 0.000 0.298 76 H C 1.634 176.786 175.328 -0.293 0.000 1.087 76 H CA 1.569 57.446 56.048 -0.284 0.000 1.330 76 H CB -0.429 29.163 29.762 -0.283 0.000 1.388 76 H HN 0.150 nan 8.280 nan 0.000 0.526 77 T N -0.264 114.197 114.554 -0.155 0.000 2.770 77 T HA -0.106 4.244 4.350 0.000 0.000 0.263 77 T C 2.355 176.927 174.700 -0.214 0.000 1.039 77 T CA 0.946 62.934 62.100 -0.187 0.000 1.142 77 T CB -0.227 68.555 68.868 -0.144 0.000 0.868 77 T HN 0.210 nan 8.240 nan 0.000 0.435 78 S N 1.028 116.620 115.700 -0.179 0.000 2.378 78 S HA -0.138 4.332 4.470 0.000 0.000 0.229 78 S C 1.996 176.481 174.600 -0.191 0.000 1.052 78 S CA 1.348 59.456 58.200 -0.154 0.000 1.084 78 S CB -0.556 62.576 63.200 -0.114 0.000 0.950 78 S HN 0.376 nan 8.310 nan 0.000 0.440 79 I N 1.162 121.558 120.570 -0.290 0.000 2.099 79 I HA -0.213 3.957 4.170 0.000 0.000 0.239 79 I C 2.169 177.978 176.117 -0.513 0.000 1.066 79 I CA 1.193 62.212 61.300 -0.470 0.000 1.324 79 I CB -0.356 37.137 38.000 -0.844 0.000 1.037 79 I HN 0.277 nan 8.210 nan 0.000 0.401 80 L N -0.133 120.743 121.223 -0.578 0.000 2.083 80 L HA -0.202 4.138 4.340 0.000 0.000 0.209 80 L C 2.594 178.971 176.870 -0.822 0.000 1.083 80 L CA 1.245 55.561 54.840 -0.874 0.000 0.752 80 L CB -0.657 40.865 42.059 -0.895 0.000 0.899 80 L HN 0.163 nan 8.230 nan 0.000 0.433 81 V N 0.077 119.722 119.914 -0.448 0.000 2.270 81 V HA -0.247 3.873 4.120 0.000 0.000 0.245 81 V C 2.288 178.298 176.094 -0.139 0.000 1.043 81 V CA 1.698 63.843 62.300 -0.259 0.000 1.014 81 V CB -0.579 31.140 31.823 -0.173 0.000 0.645 81 V HN 0.474 nan 8.190 nan 0.000 0.447 82 N N 0.104 118.743 118.700 -0.100 0.000 2.069 82 N HA -0.165 4.575 4.740 0.000 0.000 0.191 82 N C 1.713 177.269 175.510 0.077 0.000 1.031 82 N CA 1.506 54.544 53.050 -0.020 0.000 0.852 82 N CB -0.562 37.911 38.487 -0.023 0.000 1.018 82 N HN 0.353 nan 8.380 nan 0.000 0.423 83 L N 0.362 121.658 121.223 0.121 0.000 2.012 83 L HA -0.065 4.275 4.340 0.000 0.000 0.210 83 L C 1.766 178.738 176.870 0.169 0.000 1.073 83 L CA 1.526 56.470 54.840 0.173 0.000 0.748 83 L CB -0.639 41.434 42.059 0.022 0.000 0.891 83 L HN -0.020 nan 8.230 nan 0.000 0.431 84 F N -0.008 119.808 119.950 -0.223 0.000 2.407 84 F HA -0.066 4.461 4.527 0.000 0.000 0.299 84 F C 2.367 178.061 175.800 -0.177 0.000 1.097 84 F CA 0.674 58.494 58.000 -0.299 0.000 1.422 84 F CB -0.922 37.909 39.000 -0.281 0.000 1.067 84 F HN 0.157 nan 8.300 nan 0.000 0.539 85 K N 0.195 120.641 120.400 0.078 0.000 2.103 85 K HA -0.128 4.192 4.320 0.000 0.000 0.204 85 K C 1.871 178.484 176.600 0.022 0.000 1.052 85 K CA 1.276 57.578 56.287 0.025 0.000 0.945 85 K CB -0.013 32.488 32.500 0.001 0.000 0.722 85 K HN 0.294 nan 8.250 nan 0.000 0.443 86 E N 0.387 120.615 120.200 0.047 0.000 2.033 86 E HA -0.121 4.229 4.350 0.000 0.000 0.189 86 E C 1.721 178.357 176.600 0.061 0.000 0.979 86 E CA 0.753 57.192 56.400 0.065 0.000 0.802 86 E CB 0.136 29.907 29.700 0.118 0.000 0.763 86 E HN 0.194 nan 8.360 nan 0.000 0.449 87 E N 0.732 120.955 120.200 0.037 0.000 2.358 87 E HA -0.065 4.285 4.350 0.000 0.000 0.195 87 E C 0.025 176.607 176.600 -0.030 0.000 1.010 87 E CA 0.236 56.656 56.400 0.034 0.000 0.856 87 E CB 0.059 29.771 29.700 0.020 0.000 0.795 87 E HN 0.193 nan 8.360 nan 0.000 0.504 88 Q N 0.124 119.872 119.800 -0.085 0.000 2.437 88 Q HA -0.160 4.180 4.340 0.000 0.000 0.354 88 Q C -2.217 173.714 176.000 -0.115 0.000 1.402 88 Q CA 0.531 56.284 55.803 -0.085 0.000 1.020 88 Q CB -1.855 26.871 28.738 -0.021 0.000 1.220 88 Q HN 0.276 nan 8.270 nan 0.000 0.368 89 P HA -0.069 nan 4.420 nan 0.000 0.272 89 P C 0.833 178.068 177.300 -0.109 0.000 1.223 89 P CA 0.105 63.083 63.100 -0.204 0.000 0.784 89 P CB 0.422 31.786 31.700 -0.561 0.000 0.923 90 Q N 1.384 121.172 119.800 -0.021 0.000 2.302 90 Q HA 0.148 4.488 4.340 0.000 0.000 0.202 90 Q C 0.112 176.111 176.000 -0.003 0.000 0.936 90 Q CA 0.889 56.690 55.803 -0.002 0.000 0.886 90 Q CB 0.107 28.861 28.738 0.027 0.000 0.986 90 Q HN 0.365 nan 8.270 nan 0.000 0.487 91 I N 0.401 120.971 120.570 -0.000 0.000 2.647 91 I HA 0.376 4.546 4.170 0.000 0.000 0.295 91 I C -1.475 174.644 176.117 0.004 0.000 1.078 91 I CA -1.258 60.050 61.300 0.013 0.000 1.048 91 I CB 2.648 40.671 38.000 0.038 0.000 1.239 91 I HN 0.125 nan 8.210 nan 0.000 0.421 92 C N 7.147 126.463 119.300 0.027 0.000 2.431 92 C HA 0.723 5.183 4.460 0.000 0.000 0.321 92 C C -0.574 174.493 174.990 0.128 0.000 1.202 92 C CA -0.383 58.691 59.018 0.093 0.000 1.398 92 C CB 0.157 27.983 27.740 0.144 0.000 2.047 92 C HN 0.708 nan 8.230 nan 0.000 0.465 96 A N 1.911 124.736 122.820 0.009 0.000 2.906 96 A HA 0.621 4.941 4.320 0.000 0.000 0.289 96 A C 1.071 178.645 177.584 -0.016 0.000 1.675 96 A CA 0.866 52.900 52.037 -0.005 0.000 1.372 96 A CB -0.863 18.135 19.000 -0.004 0.000 1.091 96 A HN 1.804 nan 8.150 nan 0.000 0.579 97 T N -2.872 111.664 114.554 -0.029 0.000 2.724 97 T HA 0.441 4.791 4.350 0.000 0.000 0.274 97 T C 1.098 175.754 174.700 -0.073 0.000 0.984 97 T CA 0.108 62.181 62.100 -0.044 0.000 1.024 97 T CB 0.473 69.315 68.868 -0.043 0.000 1.320 97 T HN 0.123 nan 8.240 nan 0.000 0.555 98 V N 0.710 120.572 119.914 -0.087 0.000 2.255 98 V HA -0.118 4.002 4.120 0.000 0.000 0.247 98 V C 2.674 178.651 176.094 -0.195 0.000 1.051 98 V CA 2.061 64.293 62.300 -0.114 0.000 1.018 98 V CB -1.021 30.740 31.823 -0.104 0.000 0.641 98 V HN 0.738 nan 8.190 nan 0.000 0.445 99 I N 0.553 120.954 120.570 -0.282 0.000 2.127 99 I HA -0.224 3.946 4.170 0.000 0.000 0.241 99 I C 2.641 178.550 176.117 -0.346 0.000 1.075 99 I CA 1.890 62.870 61.300 -0.533 0.000 1.334 99 I CB -1.076 36.589 38.000 -0.558 0.000 1.040 99 I HN 0.446 nan 8.210 nan 0.000 0.405 100 G N 0.535 109.237 108.800 -0.164 0.000 2.469 100 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 100 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 100 G C 1.800 176.645 174.900 -0.091 0.000 1.136 100 G CA 0.534 45.579 45.100 -0.092 0.000 0.759 100 G HN 0.341 nan 8.290 nan 0.000 0.562 101 R N -0.454 119.991 120.500 -0.091 0.000 2.236 101 R HA 0.053 4.394 4.340 0.000 0.000 0.208 101 R C 1.822 178.084 176.300 -0.064 0.000 1.036 101 R CA 1.027 57.089 56.100 -0.064 0.000 1.001 101 R CB 0.004 30.273 30.300 -0.053 0.000 0.896 101 R HN 0.408 nan 8.270 nan 0.000 0.464 102 D N -0.120 120.225 120.400 -0.092 0.000 2.262 102 D HA -0.065 4.575 4.640 0.000 0.000 0.212 102 D C 1.595 177.881 176.300 -0.023 0.000 0.964 102 D CA 0.286 54.256 54.000 -0.050 0.000 0.875 102 D CB 0.353 41.132 40.800 -0.035 0.000 0.996 102 D HN 0.022 nan 8.370 nan 0.000 0.497 103 L N -0.275 120.912 121.223 -0.060 0.000 2.168 103 L HA 0.347 4.687 4.340 0.000 0.000 0.203 103 L C 2.164 178.979 176.870 -0.091 0.000 1.078 103 L CA 1.643 56.452 54.840 -0.052 0.000 0.780 103 L CB -0.785 41.211 42.059 -0.105 0.000 0.939 103 L HN 0.105 nan 8.230 nan 0.000 0.451 104 G N 0.454 109.202 108.800 -0.086 0.000 2.529 104 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 104 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 104 G C -0.674 174.202 174.900 -0.040 0.000 1.177 104 G CA 1.168 46.234 45.100 -0.056 0.000 0.773 104 G HN 0.383 nan 8.290 nan 0.000 0.573 105 P HA -0.021 nan 4.420 nan 0.000 0.216 105 P C 1.903 179.185 177.300 -0.031 0.000 1.153 105 P CA 1.045 64.130 63.100 -0.025 0.000 0.848 105 P CB -0.072 31.615 31.700 -0.021 0.000 0.787 106 R N -0.564 119.911 120.500 -0.042 0.000 2.073 106 R HA -0.070 4.270 4.340 0.000 0.000 0.234 106 R C 2.167 178.428 176.300 -0.065 0.000 1.134 106 R CA 1.255 57.325 56.100 -0.050 0.000 0.952 106 R CB -1.434 28.833 30.300 -0.055 0.000 0.850 106 R HN 0.102 nan 8.270 nan 0.000 0.433 107 V N 1.086 120.949 119.914 -0.085 0.000 2.323 107 V HA -0.218 3.902 4.120 0.000 0.000 0.244 107 V C 2.468 178.531 176.094 -0.050 0.000 1.041 107 V CA 2.094 64.330 62.300 -0.107 0.000 1.025 107 V CB -0.300 31.421 31.823 -0.171 0.000 0.656 107 V HN 0.475 nan 8.190 nan 0.000 0.451 108 S N -0.598 115.089 115.700 -0.022 0.000 2.419 108 S HA -0.171 4.299 4.470 0.000 0.000 0.233 108 S C 2.008 176.611 174.600 0.004 0.000 1.016 108 S CA 1.654 59.859 58.200 0.008 0.000 0.974 108 S CB -0.410 62.800 63.200 0.017 0.000 0.786 108 S HN 0.483 nan 8.310 nan 0.000 0.492 109 S N 2.120 117.814 115.700 -0.010 0.000 2.387 109 S HA 0.250 4.720 4.470 0.000 0.000 0.226 109 S C 2.217 176.808 174.600 -0.014 0.000 1.026 109 S CA 0.800 58.996 58.200 -0.007 0.000 0.972 109 S CB -0.608 62.585 63.200 -0.012 0.000 0.814 109 S HN 0.770 nan 8.310 nan 0.000 0.477 110 A N 0.573 123.376 122.820 -0.029 0.000 2.119 110 A HA 0.202 4.522 4.320 0.000 0.000 0.217 110 A C 1.593 179.157 177.584 -0.033 0.000 1.153 110 A CA 0.779 52.794 52.037 -0.036 0.000 0.692 110 A CB -0.317 18.650 19.000 -0.055 0.000 0.799 110 A HN 0.470 nan 8.150 nan 0.000 0.458 111 L N -0.813 120.397 121.223 -0.023 0.000 2.857 111 L HA 0.109 4.449 4.340 0.000 0.000 0.249 111 L C 0.129 176.978 176.870 -0.035 0.000 1.172 111 L CA 0.067 54.895 54.840 -0.019 0.000 0.980 111 L CB -0.057 42.012 42.059 0.015 0.000 1.299 111 L HN 0.257 nan 8.230 nan 0.000 0.535 112 T N 0.606 115.146 114.554 -0.024 0.000 3.704 112 T HA -0.149 4.201 4.350 0.000 0.000 0.388 112 T C 0.104 174.831 174.700 0.046 0.000 0.763 112 T CA 0.908 62.999 62.100 -0.015 0.000 2.005 112 T CB -1.517 67.286 68.868 -0.107 0.000 1.752 112 T HN 0.573 nan 8.240 nan 0.000 0.747 113 S N -0.783 114.964 115.700 0.078 0.000 2.549 113 S HA 0.729 5.199 4.470 0.000 0.000 0.280 113 S C 0.172 174.819 174.600 0.078 0.000 1.109 113 S CA -0.557 57.713 58.200 0.117 0.000 0.905 113 S CB 2.516 65.760 63.200 0.073 0.000 1.081 113 S HN 0.775 nan 8.310 nan 0.000 0.477 114 G N 1.473 110.311 108.800 0.062 0.000 2.393 114 G HA2 0.495 4.455 3.960 0.000 0.000 0.311 114 G HA3 0.495 4.455 3.960 0.000 0.000 0.311 114 G C -0.545 174.361 174.900 0.009 0.000 1.067 114 G CA -0.481 44.630 45.100 0.019 0.000 1.000 114 G HN 0.667 nan 8.290 nan 0.000 0.422 115 L N 2.921 124.150 121.223 0.010 0.000 2.462 115 L HA 0.329 4.669 4.340 0.000 0.000 0.272 115 L C 0.539 177.408 176.870 -0.002 0.000 1.166 115 L CA 0.440 55.285 54.840 0.008 0.000 0.880 115 L CB 0.871 42.933 42.059 0.006 0.000 1.142 115 L HN 0.327 nan 8.230 nan 0.000 0.473 116 T N 5.964 120.516 114.554 -0.002 0.000 2.801 116 T HA 0.644 4.994 4.350 0.000 0.000 0.306 116 T C 0.168 174.865 174.700 -0.004 0.000 1.020 116 T CA -0.293 61.801 62.100 -0.010 0.000 0.948 116 T CB 0.826 69.683 68.868 -0.018 0.000 0.962 116 T HN 0.806 nan 8.240 nan 0.000 0.465 117 A N 2.817 125.633 122.820 -0.006 0.000 2.304 117 A HA 0.542 4.862 4.320 0.000 0.000 0.271 117 A C 0.449 178.029 177.584 -0.005 0.000 1.091 117 A CA -0.566 51.469 52.037 -0.004 0.000 0.812 117 A CB -0.027 18.969 19.000 -0.006 0.000 1.056 117 A HN 0.826 nan 8.150 nan 0.000 0.489 118 D N -0.804 119.595 120.400 -0.003 0.000 2.689 118 D HA -0.150 4.490 4.640 0.000 0.000 0.237 118 D C -0.197 176.099 176.300 -0.006 0.000 1.148 118 D CA 0.795 54.793 54.000 -0.004 0.000 0.656 118 D CB -2.276 38.521 40.800 -0.005 0.000 1.050 118 D HN 0.564 nan 8.370 nan 0.000 0.426 119 C N 0.233 119.532 119.300 -0.002 0.000 2.676 119 C HA 0.284 4.744 4.460 0.000 0.000 0.416 119 C C 2.416 177.406 174.990 -0.001 0.000 1.299 119 C CA 0.434 59.451 59.018 -0.003 0.000 2.048 119 C CB 0.751 28.495 27.740 0.006 0.000 2.713 119 C HN 0.628 nan 8.230 nan 0.000 0.624 120 T N -1.198 113.353 114.554 -0.004 0.000 3.015 120 T HA 0.161 4.511 4.350 0.000 0.000 0.250 120 T C 0.397 175.101 174.700 0.006 0.000 1.057 120 T CA 0.145 62.245 62.100 -0.001 0.000 1.066 120 T CB 0.105 68.969 68.868 -0.007 0.000 0.959 120 T HN 0.592 nan 8.240 nan 0.000 0.488 121 S N 0.200 115.908 115.700 0.012 0.000 2.556 121 S HA 0.725 5.195 4.470 0.000 0.000 0.271 121 S C -1.456 173.168 174.600 0.039 0.000 1.135 121 S CA -0.931 57.284 58.200 0.025 0.000 0.858 121 S CB 1.916 65.134 63.200 0.030 0.000 1.114 121 S HN 0.344 nan 8.310 nan 0.000 0.468 122 L N 2.153 123.401 121.223 0.042 0.000 2.386 122 L HA 0.719 5.059 4.340 0.000 0.000 0.271 122 L C -0.469 176.432 176.870 0.052 0.000 0.993 122 L CA -0.604 54.269 54.840 0.056 0.000 0.819 122 L CB 1.682 43.765 42.059 0.040 0.000 1.294 122 L HN 0.529 nan 8.230 nan 0.000 0.414 123 E N 2.633 122.874 120.200 0.068 0.000 2.459 123 E HA 0.565 4.915 4.350 0.000 0.000 0.275 123 E C -1.295 175.233 176.600 -0.121 0.000 0.987 123 E CA -0.731 55.663 56.400 -0.010 0.000 0.828 123 E CB 2.905 32.610 29.700 0.008 0.000 1.428 123 E HN 0.208 nan 8.360 nan 0.000 0.457 124 I N 0.766 121.199 120.570 -0.228 0.000 2.404 124 I HA 0.676 4.846 4.170 0.000 0.000 0.293 124 I C 0.445 176.225 176.117 -0.561 0.000 0.992 124 I CA -0.269 60.850 61.300 -0.300 0.000 1.149 124 I CB 0.920 38.833 38.000 -0.146 0.000 1.315 124 I HN 0.571 nan 8.210 nan 0.000 0.446 125 G N 5.025 113.368 108.800 -0.762 0.000 2.608 125 G HA2 0.500 4.460 3.960 0.000 0.000 0.291 125 G HA3 0.500 4.460 3.960 0.000 0.000 0.291 125 G C -1.863 172.931 174.900 -0.178 0.000 1.425 125 G CA -0.523 44.109 45.100 -0.780 0.000 0.787 125 G HN 0.392 nan 8.290 nan 0.000 0.484 126 D N 0.233 120.677 120.400 0.073 0.000 2.168 126 D HA 0.360 5.000 4.640 0.000 0.000 0.246 126 D C -0.592 175.909 176.300 0.336 0.000 1.050 126 D CA -0.069 54.045 54.000 0.190 0.000 0.857 126 D CB 1.726 42.590 40.800 0.107 0.000 1.169 126 D HN 0.399 nan 8.370 nan 0.000 0.453 127 H N 1.424 120.635 119.070 0.237 0.000 2.539 127 H HA 0.220 4.776 4.556 0.000 0.000 0.332 127 H C -0.754 174.712 175.328 0.230 0.000 1.031 127 H CA -0.648 55.521 56.048 0.202 0.000 1.206 127 H CB 1.325 31.177 29.762 0.150 0.000 1.446 127 H HN 0.468 nan 8.280 nan 0.000 0.496 128 E N 4.029 124.044 120.200 -0.307 0.000 2.146 128 E HA 0.087 4.437 4.350 0.000 0.000 0.282 128 E C -0.897 175.441 176.600 -0.438 0.000 0.989 128 E CA -0.947 55.297 56.400 -0.260 0.000 0.799 128 E CB 1.152 30.782 29.700 -0.117 0.000 1.088 128 E HN 0.356 nan 8.360 nan 0.000 0.397 129 D N 4.395 124.682 120.400 -0.189 0.000 2.402 129 D HA 0.035 4.675 4.640 0.000 0.000 0.235 129 D C 0.442 176.727 176.300 -0.025 0.000 1.226 129 D CA -0.183 53.795 54.000 -0.037 0.000 0.918 129 D CB 0.752 41.693 40.800 0.235 0.000 1.043 129 D HN 0.495 nan 8.370 nan 0.000 0.506 130 K N 2.706 123.084 120.400 -0.036 0.000 2.032 130 K HA -0.139 4.181 4.320 0.000 0.000 0.209 130 K C 1.642 178.241 176.600 -0.002 0.000 1.048 130 K CA 0.712 56.986 56.287 -0.021 0.000 0.927 130 K CB 0.114 32.605 32.500 -0.014 0.000 0.712 130 K HN 0.270 nan 8.250 nan 0.000 0.441 131 K N 1.199 121.608 120.400 0.015 0.000 2.103 131 K HA -0.186 4.134 4.320 0.000 0.000 0.207 131 K C 1.958 178.571 176.600 0.021 0.000 1.048 131 K CA 1.334 57.633 56.287 0.020 0.000 0.930 131 K CB -0.087 32.431 32.500 0.029 0.000 0.716 131 K HN 0.391 nan 8.250 nan 0.000 0.444 132 E N -0.424 119.794 120.200 0.031 0.000 2.340 132 E HA -0.020 4.330 4.350 0.000 0.000 0.194 132 E C 0.448 177.047 176.600 -0.002 0.000 0.996 132 E CA 0.546 56.963 56.400 0.028 0.000 0.869 132 E CB 0.289 30.028 29.700 0.065 0.000 0.835 132 E HN 0.374 nan 8.360 nan 0.000 0.493 133 G N 2.136 110.926 108.800 -0.016 0.000 2.137 133 G HA2 -0.303 3.657 3.960 0.000 0.000 0.237 133 G HA3 -0.303 3.657 3.960 0.000 0.000 0.237 133 G C 0.006 174.861 174.900 -0.075 0.000 1.002 133 G CA 0.642 45.719 45.100 -0.038 0.000 0.702 133 G HN 0.260 nan 8.290 nan 0.000 0.515 134 K N 0.300 120.633 120.400 -0.112 0.000 2.376 134 K HA 0.623 4.943 4.320 0.000 0.000 0.257 134 K C -0.158 176.255 176.600 -0.312 0.000 0.939 134 K CA -0.796 55.347 56.287 -0.240 0.000 0.809 134 K CB 1.829 34.120 32.500 -0.348 0.000 1.121 134 K HN 0.011 nan 8.250 nan 0.000 0.425 135 V N 5.475 125.234 119.914 -0.258 0.000 2.406 135 V HA 0.213 4.333 4.120 0.000 0.000 0.272 135 V C -0.798 175.163 176.094 -0.222 0.000 1.043 135 V CA -0.469 61.729 62.300 -0.171 0.000 0.915 135 V CB 0.317 32.093 31.823 -0.079 0.000 0.988 135 V HN 0.616 nan 8.190 nan 0.000 0.466 136 Y N 4.235 124.551 120.300 0.027 0.000 2.327 136 Y HA 0.446 4.996 4.550 0.000 0.000 0.336 136 Y C 0.626 176.568 175.900 0.070 0.000 1.035 136 Y CA -0.243 57.899 58.100 0.069 0.000 1.165 136 Y CB 0.940 39.477 38.460 0.129 0.000 1.181 136 Y HN 0.431 nan 8.280 nan 0.000 0.494 137 K N 2.586 123.090 120.400 0.172 0.000 2.203 137 K HA 0.243 4.563 4.320 0.000 0.000 0.251 137 K C -0.494 176.159 176.600 0.089 0.000 0.944 137 K CA -0.821 55.526 56.287 0.101 0.000 0.829 137 K CB 1.317 33.845 32.500 0.047 0.000 1.125 137 K HN 0.745 nan 8.250 nan 0.000 0.430 138 N N 1.510 120.234 118.700 0.041 0.000 2.688 138 N HA -0.221 4.519 4.740 0.000 0.000 0.258 138 N C -0.762 174.765 175.510 0.028 0.000 1.016 138 N CA 0.758 53.812 53.050 0.006 0.000 0.747 138 N CB -1.308 37.185 38.487 0.010 0.000 0.895 138 N HN 0.470 nan 8.380 nan 0.000 0.543 139 L N 0.019 121.268 121.223 0.042 0.000 2.399 139 L HA 0.389 4.729 4.340 0.000 0.000 0.265 139 L C 0.907 177.808 176.870 0.051 0.000 1.089 139 L CA -1.086 53.804 54.840 0.084 0.000 0.802 139 L CB 0.710 42.873 42.059 0.173 0.000 1.180 139 L HN 0.104 nan 8.230 nan 0.000 0.454 140 L N 2.643 123.915 121.223 0.083 0.000 2.363 140 L HA 0.181 4.521 4.340 0.000 0.000 0.286 140 L C -0.645 176.351 176.870 0.210 0.000 1.106 140 L CA 0.067 54.962 54.840 0.091 0.000 0.859 140 L CB -0.622 41.474 42.059 0.063 0.000 1.223 140 L HN 0.190 nan 8.230 nan 0.000 0.446 141 Y N 4.039 124.337 120.300 -0.002 0.000 2.754 141 Y HA 0.096 4.646 4.550 0.000 0.000 0.349 141 Y C 0.539 176.429 175.900 -0.017 0.000 1.179 141 Y CA -0.128 57.964 58.100 -0.013 0.000 1.538 141 Y CB -0.277 38.180 38.460 -0.004 0.000 1.200 141 Y HN 0.564 nan 8.280 nan 0.000 0.522 142 Q N 4.376 124.226 119.800 0.082 0.000 2.456 142 Q HA 0.414 4.754 4.340 0.000 0.000 0.234 142 Q C -0.613 175.379 176.000 -0.014 0.000 1.061 142 Q CA -0.082 55.738 55.803 0.028 0.000 0.896 142 Q CB 0.721 29.462 28.738 0.004 0.000 1.233 142 Q HN 0.545 nan 8.270 nan 0.000 0.506 143 I N 3.689 124.260 120.570 0.002 0.000 2.385 143 I HA 0.574 4.744 4.170 0.000 0.000 0.294 143 I C 0.056 176.154 176.117 -0.032 0.000 0.988 143 I CA -0.664 60.620 61.300 -0.026 0.000 1.265 143 I CB 1.035 39.035 38.000 -0.001 0.000 1.388 143 I HN 0.585 nan 8.210 nan 0.000 0.480 144 R N 4.440 124.905 120.500 -0.057 0.000 2.765 144 R HA 0.482 4.822 4.340 0.000 0.000 0.277 144 R C -3.304 172.940 176.300 -0.095 0.000 1.028 144 R CA -1.603 54.462 56.100 -0.060 0.000 0.860 144 R CB 0.454 30.725 30.300 -0.049 0.000 1.270 144 R HN 0.115 nan 8.270 nan 0.000 0.484 145 P HA 0.075 nan 4.420 nan 0.000 0.268 145 P C 0.095 177.258 177.300 -0.228 0.000 1.204 145 P CA 0.294 63.306 63.100 -0.147 0.000 0.768 145 P CB 1.139 32.785 31.700 -0.089 0.000 0.842 146 A N 3.613 126.173 122.820 -0.432 0.000 1.908 146 A HA 0.010 4.330 4.320 0.000 0.000 0.218 146 A C 0.512 177.769 177.584 -0.544 0.000 1.181 146 A CA 1.697 53.361 52.037 -0.622 0.000 0.627 146 A CB -0.978 17.385 19.000 -1.061 0.000 0.818 146 A HN 0.624 nan 8.150 nan 0.000 0.445 147 F N -5.735 114.205 119.950 -0.016 0.000 2.831 147 F HA 0.590 5.117 4.527 0.000 0.000 0.318 147 F C 1.040 176.834 175.800 -0.011 0.000 1.174 147 F CA -1.242 56.749 58.000 -0.013 0.000 0.918 147 F CB -0.013 38.980 39.000 -0.013 0.000 1.364 147 F HN 0.662 nan 8.300 nan 0.000 0.475 148 G N 0.694 109.659 108.800 0.274 0.000 2.702 148 G HA2 0.064 4.024 3.960 0.000 0.000 0.342 148 G HA3 0.064 4.024 3.960 0.000 0.000 0.342 148 G C 0.856 175.811 174.900 0.091 0.000 1.258 148 G CA 1.445 46.645 45.100 0.168 0.000 0.990 148 G HN 2.072 nan 8.290 nan 0.000 0.548 149 G N -1.634 107.211 108.800 0.076 0.000 2.529 149 G HA2 0.218 4.178 3.960 0.000 0.000 0.174 149 G HA3 0.218 4.178 3.960 0.000 0.000 0.174 149 G C 1.084 175.987 174.900 0.006 0.000 1.373 149 G CA 1.192 46.308 45.100 0.026 0.000 0.820 149 G HN 0.626 nan 8.290 nan 0.000 0.962 150 N N -0.295 118.418 118.700 0.022 0.000 2.409 150 N HA 0.231 4.971 4.740 0.000 0.000 0.174 150 N C -0.006 175.490 175.510 -0.023 0.000 1.037 150 N CA 0.009 53.063 53.050 0.007 0.000 0.898 150 N CB 0.557 39.059 38.487 0.027 0.000 1.010 150 N HN 0.197 nan 8.380 nan 0.000 0.445 151 I N 1.742 122.279 120.570 -0.055 0.000 2.312 151 I HA 0.153 4.323 4.170 0.000 0.000 0.291 151 I C -0.810 175.194 176.117 -0.188 0.000 1.031 151 I CA -0.344 60.882 61.300 -0.124 0.000 1.293 151 I CB 1.183 39.077 38.000 -0.178 0.000 1.403 151 I HN -0.242 nan 8.210 nan 0.000 0.484 152 V N 6.036 125.869 119.914 -0.134 0.000 2.540 152 V HA 0.863 4.983 4.120 0.000 0.000 0.302 152 V C 0.025 176.045 176.094 -0.124 0.000 1.035 152 V CA -0.476 61.749 62.300 -0.126 0.000 0.873 152 V CB 1.561 33.337 31.823 -0.079 0.000 0.992 152 V HN 0.816 nan 8.190 nan 0.000 0.428 153 A N 2.648 125.386 122.820 -0.137 0.000 2.485 153 A HA 0.961 5.281 4.320 0.000 0.000 0.292 153 A C -0.193 177.308 177.584 -0.138 0.000 1.147 153 A CA -0.356 51.600 52.037 -0.136 0.000 0.750 153 A CB 2.146 21.057 19.000 -0.147 0.000 1.331 153 A HN 0.954 nan 8.150 nan 0.000 0.419 154 T N -0.141 114.307 114.554 -0.176 0.000 2.779 154 T HA 0.614 4.964 4.350 0.000 0.000 0.280 154 T C -0.418 174.148 174.700 -0.222 0.000 0.987 154 T CA -0.520 61.450 62.100 -0.217 0.000 0.966 154 T CB 0.242 68.888 68.868 -0.369 0.000 0.933 154 T HN 0.394 nan 8.240 nan 0.000 0.442 155 I N 4.694 125.164 120.570 -0.166 0.000 2.428 155 I HA 0.573 4.743 4.170 0.000 0.000 0.296 155 I C 0.475 176.501 176.117 -0.151 0.000 0.985 155 I CA -0.941 60.267 61.300 -0.154 0.000 1.260 155 I CB 1.300 39.238 38.000 -0.104 0.000 1.389 155 I HN 0.788 nan 8.210 nan 0.000 0.484 156 V N 3.146 122.950 119.914 -0.184 0.000 3.007 156 V HA 0.645 4.765 4.120 0.000 0.000 0.311 156 V C -0.758 175.237 176.094 -0.165 0.000 1.120 156 V CA -0.902 61.310 62.300 -0.146 0.000 0.980 156 V CB 2.524 34.238 31.823 -0.182 0.000 1.033 156 V HN 0.719 nan 8.190 nan 0.000 0.429 157 N N 2.977 121.609 118.700 -0.115 0.000 2.626 157 N HA 0.383 5.123 4.740 0.000 0.000 0.242 157 N C -2.463 172.961 175.510 -0.144 0.000 1.005 157 N CA -1.152 51.820 53.050 -0.129 0.000 0.905 157 N CB 1.942 40.398 38.487 -0.052 0.000 1.128 157 N HN 0.495 nan 8.380 nan 0.000 0.512 158 P HA -0.023 nan 4.420 nan 0.000 0.223 158 P C 0.600 177.735 177.300 -0.275 0.000 1.151 158 P CA 1.246 64.068 63.100 -0.464 0.000 0.787 158 P CB 0.703 31.775 31.700 -1.047 0.000 0.788 159 E N -3.100 117.033 120.200 -0.112 0.000 2.444 159 E HA 0.067 4.417 4.350 0.000 0.000 0.209 159 E C 0.377 177.084 176.600 0.179 0.000 0.806 159 E CA -0.096 56.352 56.400 0.081 0.000 1.240 159 E CB -0.025 29.755 29.700 0.134 0.000 1.238 159 E HN 0.412 nan 8.360 nan 0.000 0.591 160 H N 1.775 120.827 119.070 -0.029 0.000 2.764 160 H HA 0.235 4.791 4.556 0.000 0.000 0.341 160 H C 0.020 175.342 175.328 -0.010 0.000 1.072 160 H CA 0.037 56.076 56.048 -0.016 0.000 1.444 160 H CB 0.634 30.383 29.762 -0.022 0.000 1.458 160 H HN -0.220 nan 8.280 nan 0.000 0.572 161 R N 3.412 123.936 120.500 0.041 0.000 2.686 161 R HA 0.313 4.653 4.340 0.000 0.000 0.283 161 R C -2.763 173.531 176.300 -0.010 0.000 0.978 161 R CA -2.228 53.880 56.100 0.014 0.000 0.897 161 R CB 1.570 31.871 30.300 0.002 0.000 1.192 161 R HN 0.514 nan 8.270 nan 0.000 0.457 162 P HA 0.208 nan 4.420 nan 0.000 0.277 162 P C -0.422 176.892 177.300 0.024 0.000 1.240 162 P CA -0.526 62.564 63.100 -0.016 0.000 0.798 162 P CB 0.723 32.385 31.700 -0.063 0.000 0.979 166 T N -1.455 113.114 114.554 0.026 0.000 2.924 166 T HA 0.828 5.178 4.350 0.000 0.000 0.291 166 T C -0.774 173.937 174.700 0.018 0.000 1.045 166 T CA -0.722 61.393 62.100 0.026 0.000 1.015 166 T CB 1.580 70.458 68.868 0.016 0.000 1.103 166 T HN 1.483 nan 8.240 nan 0.000 0.496 167 V N 1.847 121.771 119.914 0.018 0.000 2.841 167 V HA 0.567 4.687 4.120 0.000 0.000 0.310 167 V C -0.129 175.968 176.094 0.005 0.000 1.090 167 V CA -1.236 61.070 62.300 0.010 0.000 0.930 167 V CB 2.203 34.032 31.823 0.011 0.000 1.014 167 V HN 0.868 nan 8.190 nan 0.000 0.425 168 R N 1.763 122.264 120.500 0.001 0.000 2.594 168 R HA 0.206 4.546 4.340 0.000 0.000 0.272 168 R C 0.294 176.592 176.300 -0.004 0.000 1.074 168 R CA -0.322 55.776 56.100 -0.003 0.000 1.105 168 R CB 0.492 30.790 30.300 -0.003 0.000 1.008 168 R HN 0.889 nan 8.270 nan 0.000 0.472 169 E N 0.140 120.336 120.200 -0.007 0.000 2.568 169 E HA -0.028 4.322 4.350 0.000 0.000 0.262 169 E C 0.716 177.312 176.600 -0.006 0.000 0.961 169 E CA 1.297 57.691 56.400 -0.009 0.000 0.945 169 E CB 0.146 29.840 29.700 -0.010 0.000 0.924 169 E HN 0.743 nan 8.360 nan 0.000 0.467 170 G N 2.494 111.290 108.800 -0.007 0.000 2.199 170 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 170 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 170 G C 0.384 175.283 174.900 -0.001 0.000 0.982 170 G CA 0.134 45.233 45.100 -0.003 0.000 0.632 170 G HN 0.524 nan 8.290 nan 0.000 0.529 174 K N 1.833 122.257 120.400 0.040 0.000 2.221 174 K HA 0.478 4.798 4.320 0.000 0.000 0.258 174 K C -1.365 175.332 176.600 0.161 0.000 0.944 174 K CA -0.476 55.859 56.287 0.082 0.000 0.823 174 K CB 2.071 34.591 32.500 0.034 0.000 1.113 174 K HN 0.763 nan 8.250 nan 0.000 0.431 175 E N 4.824 125.185 120.200 0.268 0.000 2.522 175 E HA 0.134 4.484 4.350 0.000 0.000 0.315 175 E C -0.618 176.017 176.600 0.058 0.000 0.917 175 E CA -0.699 55.785 56.400 0.141 0.000 0.796 175 E CB 0.932 30.670 29.700 0.063 0.000 1.323 175 E HN 0.781 nan 8.360 nan 0.000 0.397 176 I N 1.295 121.719 120.570 -0.244 0.000 3.060 176 I HA 0.150 4.320 4.170 0.000 0.000 0.285 176 I C 0.615 176.596 176.117 -0.227 0.000 1.190 176 I CA -0.677 60.312 61.300 -0.518 0.000 1.363 176 I CB 0.962 38.579 38.000 -0.638 0.000 1.396 176 I HN 0.352 nan 8.210 nan 0.000 0.607 177 V N 2.480 122.258 119.914 -0.227 0.000 2.426 177 V HA 0.017 4.137 4.120 0.000 0.000 0.242 177 V C 0.975 177.042 176.094 -0.044 0.000 1.036 177 V CA 1.595 63.829 62.300 -0.111 0.000 1.044 177 V CB -0.138 31.597 31.823 -0.147 0.000 0.688 177 V HN 0.947 nan 8.190 nan 0.000 0.462 178 S N -1.782 113.890 115.700 -0.046 0.000 2.579 178 S HA 0.354 4.824 4.470 0.000 0.000 0.290 178 S C -2.732 171.859 174.600 -0.015 0.000 1.123 178 S CA -0.591 57.608 58.200 -0.001 0.000 0.894 178 S CB 1.831 65.076 63.200 0.076 0.000 1.095 178 S HN 0.034 nan 8.310 nan 0.000 0.450 179 P HA 0.173 nan 4.420 nan 0.000 0.226 179 P C 0.398 177.699 177.300 0.002 0.000 1.153 179 P CA 0.874 63.953 63.100 -0.034 0.000 0.777 179 P CB 0.127 31.805 31.700 -0.036 0.000 0.794 180 A N -1.785 121.046 122.820 0.019 0.000 2.827 180 A HA 0.207 4.527 4.320 0.000 0.000 0.300 180 A C -0.441 177.164 177.584 0.034 0.000 1.237 180 A CA -0.468 51.578 52.037 0.016 0.000 0.964 180 A CB -1.163 17.832 19.000 -0.008 0.000 1.143 180 A HN 0.040 nan 8.150 nan 0.000 0.554 181 Y N 1.609 121.880 120.300 -0.048 0.000 2.377 181 Y HA 0.321 4.871 4.550 0.000 0.000 0.330 181 Y C 0.163 176.042 175.900 -0.035 0.000 1.108 181 Y CA 0.289 58.365 58.100 -0.041 0.000 1.308 181 Y CB 0.642 39.075 38.460 -0.045 0.000 1.216 181 Y HN 0.418 nan 8.280 nan 0.000 0.518 182 Q N 4.105 123.714 119.800 -0.318 0.000 2.274 182 Q HA 0.708 5.048 4.340 0.000 0.000 0.260 182 Q C -0.434 175.494 176.000 -0.120 0.000 0.974 182 Q CA -0.648 55.062 55.803 -0.155 0.000 0.876 182 Q CB 2.010 30.652 28.738 -0.161 0.000 1.297 182 Q HN 0.956 nan 8.270 nan 0.000 0.446 183 G N 0.782 109.576 108.800 -0.010 0.000 2.667 183 G HA2 0.277 4.237 3.960 0.000 0.000 0.294 183 G HA3 0.277 4.237 3.960 0.000 0.000 0.294 183 G C -1.215 173.672 174.900 -0.020 0.000 1.467 183 G CA -0.757 44.350 45.100 0.012 0.000 0.852 183 G HN 0.434 nan 8.290 nan 0.000 0.521 184 E N -0.486 119.686 120.200 -0.046 0.000 2.442 184 E HA 0.275 4.625 4.350 0.000 0.000 0.262 184 E C -0.391 176.145 176.600 -0.106 0.000 1.004 184 E CA 0.213 56.567 56.400 -0.077 0.000 0.928 184 E CB 1.636 31.282 29.700 -0.091 0.000 0.937 184 E HN 0.141 nan 8.360 nan 0.000 0.446 185 V N 5.601 125.449 119.914 -0.111 0.000 2.305 185 V HA 0.186 4.306 4.120 0.000 0.000 0.275 185 V C -0.557 175.433 176.094 -0.172 0.000 1.020 185 V CA -0.577 61.647 62.300 -0.127 0.000 0.811 185 V CB 0.496 32.270 31.823 -0.081 0.000 1.031 185 V HN 0.452 nan 8.190 nan 0.000 0.439 186 I N 4.737 125.152 120.570 -0.258 0.000 2.371 186 I HA 0.407 4.577 4.170 0.000 0.000 0.290 186 I C 0.784 176.666 176.117 -0.393 0.000 1.028 186 I CA 0.015 61.100 61.300 -0.358 0.000 1.345 186 I CB 0.681 38.367 38.000 -0.523 0.000 1.407 186 I HN 0.370 nan 8.210 nan 0.000 0.501 187 R N 5.773 126.072 120.500 -0.335 0.000 2.369 187 R HA 0.309 4.649 4.340 0.000 0.000 0.310 187 R C -0.373 175.740 176.300 -0.311 0.000 1.141 187 R CA -0.614 55.321 56.100 -0.276 0.000 1.116 187 R CB 0.229 30.439 30.300 -0.151 0.000 1.135 187 R HN 0.576 nan 8.270 nan 0.000 0.529 188 H N 0.735 119.551 119.070 -0.425 0.000 2.757 188 H HA -0.047 4.509 4.556 0.000 0.000 0.370 188 H C -0.139 175.096 175.328 -0.156 0.000 1.172 188 H CA 0.285 56.108 56.048 -0.374 0.000 1.426 188 H CB 0.942 30.167 29.762 -0.895 0.000 1.438 188 H HN 0.419 nan 8.280 nan 0.000 0.612 189 D N 1.458 121.971 120.400 0.187 0.000 2.338 189 D HA 0.026 4.666 4.640 0.000 0.000 0.255 189 D C 0.854 177.353 176.300 0.331 0.000 1.237 189 D CA -0.158 53.967 54.000 0.209 0.000 0.883 189 D CB 0.721 41.643 40.800 0.202 0.000 1.087 189 D HN 0.163 nan 8.370 nan 0.000 0.485 190 V N 5.338 125.404 119.914 0.252 0.000 2.229 190 V HA -0.209 3.911 4.120 0.000 0.000 0.243 190 V C 2.536 178.791 176.094 0.269 0.000 1.042 190 V CA 1.727 64.210 62.300 0.305 0.000 1.000 190 V CB -0.682 31.265 31.823 0.208 0.000 0.637 190 V HN 0.691 nan 8.190 nan 0.000 0.446 191 K N 0.676 121.181 120.400 0.174 0.000 2.107 191 K HA -0.331 3.989 4.320 0.000 0.000 0.211 191 K C 2.250 178.925 176.600 0.123 0.000 1.049 191 K CA 2.433 58.794 56.287 0.123 0.000 0.927 191 K CB -0.282 32.270 32.500 0.086 0.000 0.714 191 K HN 0.508 nan 8.250 nan 0.000 0.452 192 K N -0.556 119.937 120.400 0.155 0.000 2.283 192 K HA -0.167 4.153 4.320 0.000 0.000 0.202 192 K C 1.225 177.821 176.600 -0.006 0.000 1.048 192 K CA 1.302 57.630 56.287 0.068 0.000 0.948 192 K CB -0.058 32.475 32.500 0.055 0.000 0.742 192 K HN 0.232 nan 8.250 nan 0.000 0.458 193 Y N 0.006 120.343 120.300 0.063 0.000 2.500 193 Y HA -0.015 4.535 4.550 0.000 0.000 0.270 193 Y C 1.836 177.705 175.900 -0.052 0.000 1.134 193 Y CA 0.424 58.532 58.100 0.012 0.000 1.293 193 Y CB 0.871 39.356 38.460 0.041 0.000 1.063 193 Y HN 0.059 nan 8.280 nan 0.000 0.534 194 V N -4.950 115.021 119.914 0.095 0.000 3.484 194 V HA 0.421 4.541 4.120 0.000 0.000 0.252 194 V C 1.847 177.946 176.094 0.008 0.000 1.282 194 V CA 0.656 62.969 62.300 0.022 0.000 1.104 194 V CB -0.303 31.532 31.823 0.019 0.000 0.868 194 V HN 0.021 nan 8.190 nan 0.000 0.457 195 A N 1.909 124.741 122.820 0.020 0.000 2.172 195 A HA -0.103 4.217 4.320 0.000 0.000 0.216 195 A C 1.813 179.397 177.584 0.001 0.000 1.154 195 A CA 1.444 53.490 52.037 0.014 0.000 0.701 195 A CB -0.750 18.261 19.000 0.019 0.000 0.789 195 A HN 0.744 nan 8.150 nan 0.000 0.465 196 D N 1.302 121.694 120.400 -0.014 0.000 2.103 196 D HA -0.144 4.496 4.640 0.000 0.000 0.190 196 D C 1.152 177.447 176.300 -0.009 0.000 0.997 196 D CA 1.536 55.523 54.000 -0.022 0.000 0.833 196 D CB -1.902 38.874 40.800 -0.041 0.000 0.961 196 D HN 0.498 nan 8.370 nan 0.000 0.447 197 T N -0.226 114.321 114.554 -0.011 0.000 2.934 197 T HA 0.095 4.445 4.350 0.000 0.000 0.306 197 T C -0.170 174.556 174.700 0.044 0.000 1.042 197 T CA -0.481 61.620 62.100 0.003 0.000 1.145 197 T CB 1.059 69.912 68.868 -0.025 0.000 0.982 197 T HN -0.086 nan 8.240 nan 0.000 0.544 198 D N 2.038 122.479 120.400 0.067 0.000 2.467 198 D HA 0.262 4.902 4.640 0.000 0.000 0.220 198 D C -1.604 174.788 176.300 0.153 0.000 1.103 198 D CA -0.491 53.556 54.000 0.079 0.000 0.886 198 D CB -0.175 40.650 40.800 0.041 0.000 1.025 198 D HN 0.641 nan 8.370 nan 0.000 0.514 199 Y N 4.001 124.291 120.300 -0.018 0.000 2.422 199 Y HA 0.292 4.842 4.550 0.000 0.000 0.344 199 Y C -1.321 174.570 175.900 -0.014 0.000 1.097 199 Y CA -0.912 57.177 58.100 -0.017 0.000 1.307 199 Y CB 0.968 39.415 38.460 -0.022 0.000 1.102 199 Y HN 0.177 nan 8.280 nan 0.000 0.520 200 V N 4.809 124.640 119.914 -0.138 0.000 2.547 200 V HA 0.820 4.940 4.120 0.000 0.000 0.299 200 V C -1.396 174.604 176.094 -0.157 0.000 1.040 200 V CA -0.503 61.742 62.300 -0.092 0.000 0.913 200 V CB 1.740 33.535 31.823 -0.048 0.000 0.992 200 V HN 0.331 nan 8.190 nan 0.000 0.449 201 V N 6.414 126.283 119.914 -0.074 0.000 2.370 201 V HA 0.516 4.636 4.120 0.000 0.000 0.279 201 V C 0.248 176.314 176.094 -0.046 0.000 1.029 201 V CA -0.571 61.691 62.300 -0.064 0.000 0.870 201 V CB 1.144 32.962 31.823 -0.008 0.000 0.984 201 V HN 0.975 nan 8.190 nan 0.000 0.451 202 K N 3.028 123.396 120.400 -0.053 0.000 2.203 202 K HA 0.690 5.010 4.320 0.000 0.000 0.251 202 K C -0.897 175.687 176.600 -0.026 0.000 0.944 202 K CA -0.818 55.446 56.287 -0.037 0.000 0.829 202 K CB 2.466 34.940 32.500 -0.043 0.000 1.125 202 K HN 0.541 nan 8.250 nan 0.000 0.430 203 V N 2.017 121.921 119.914 -0.018 0.000 2.304 203 V HA 0.446 4.566 4.120 0.000 0.000 0.269 203 V C -0.003 176.084 176.094 -0.013 0.000 1.036 203 V CA -0.659 61.633 62.300 -0.013 0.000 0.840 203 V CB -0.563 31.255 31.823 -0.007 0.000 1.036 203 V HN 0.603 nan 8.190 nan 0.000 0.466 204 I N 0.000 120.562 120.570 -0.014 0.000 2.984 204 I HA 0.000 4.170 4.170 0.000 0.000 0.288 204 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 204 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 204 I HN 0.000 nan 8.210 nan 0.000 0.494