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_C 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 VVKVIERHVE KA 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 0.000 177.636 177.584 0.086 0.000 1.274 0 A CA 0.000 52.081 52.037 0.073 0.000 0.836 0 A CB 0.000 19.037 19.000 0.061 0.000 0.831 1 N N 1.174 119.919 118.700 0.075 0.000 2.626 1 N HA 0.501 5.240 4.740 -0.000 0.000 0.242 1 N C -0.745 174.816 175.510 0.085 0.000 1.005 1 N CA -0.331 52.765 53.050 0.078 0.000 0.905 1 N CB 0.913 39.433 38.487 0.055 0.000 1.128 1 N HN 0.505 nan 8.380 nan 0.000 0.512 2 N N 0.773 119.552 118.700 0.133 0.000 2.725 2 N HA 0.519 5.259 4.740 -0.000 0.000 0.312 2 N C -1.220 174.366 175.510 0.126 0.000 1.295 2 N CA -0.854 52.256 53.050 0.099 0.000 0.914 2 N CB 1.570 40.082 38.487 0.043 0.000 1.177 2 N HN 0.200 nan 8.380 nan 0.000 0.601 3 L N 1.401 122.649 121.223 0.042 0.000 2.305 3 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 3 L C -1.556 175.326 176.870 0.021 0.000 1.013 3 L CA -0.477 54.404 54.840 0.067 0.000 0.819 3 L CB 0.317 42.392 42.059 0.027 0.000 1.227 3 L HN 0.398 nan 8.230 nan 0.000 0.417 4 F N 3.884 123.818 119.950 -0.027 0.000 2.432 4 F HA 0.637 5.164 4.527 -0.000 0.000 0.329 4 F C -0.069 175.795 175.800 0.106 0.000 1.076 4 F CA -0.500 57.529 58.000 0.050 0.000 1.018 4 F CB 2.106 41.113 39.000 0.011 0.000 1.201 4 F HN 0.040 nan 8.300 nan 0.000 0.489 5 V N 2.688 122.785 119.914 0.305 0.000 2.623 5 V HA 0.186 4.306 4.120 -0.000 0.000 0.304 5 V C -1.347 174.928 176.094 0.302 0.000 1.054 5 V CA -1.056 61.389 62.300 0.243 0.000 0.882 5 V CB 1.720 33.608 31.823 0.107 0.000 1.002 5 V HN 0.563 nan 8.190 nan 0.000 0.424 6 Y N 4.676 125.089 120.300 0.188 0.000 2.393 6 Y HA 0.397 4.947 4.550 -0.000 0.000 0.338 6 Y C 0.149 176.110 175.900 0.102 0.000 1.029 6 Y CA -0.331 57.863 58.100 0.158 0.000 1.239 6 Y CB 0.756 39.291 38.460 0.125 0.000 1.170 6 Y HN 0.646 nan 8.280 nan 0.000 0.515 7 C N 7.629 126.681 119.300 -0.414 0.000 2.239 7 C HA 0.239 4.699 4.460 -0.000 0.000 0.325 7 C C 0.180 174.827 174.990 -0.571 0.000 1.231 7 C CA -0.895 57.916 59.018 -0.344 0.000 1.652 7 C CB -0.786 26.853 27.740 -0.169 0.000 2.284 7 C HN 0.837 nan 8.230 nan 0.000 0.499 8 E N 3.589 123.568 120.200 -0.367 0.000 2.289 8 E HA 0.336 4.685 4.350 -0.000 0.000 0.278 8 E C -0.670 175.889 176.600 -0.069 0.000 1.032 8 E CA -0.249 56.032 56.400 -0.199 0.000 0.854 8 E CB 0.564 30.266 29.700 0.003 0.000 1.046 8 E HN 0.574 nan 8.360 nan 0.000 0.409 9 I N 3.952 124.539 120.570 0.029 0.000 2.377 9 I HA 0.221 4.391 4.170 -0.000 0.000 0.293 9 I C -0.231 175.993 176.117 0.178 0.000 0.987 9 I CA -0.399 60.946 61.300 0.075 0.000 1.185 9 I CB 1.601 39.653 38.000 0.086 0.000 1.341 9 I HN 0.688 nan 8.210 nan 0.000 0.455 10 E N 6.394 126.666 120.200 0.120 0.000 2.279 10 E HA 0.267 4.617 4.350 -0.000 0.000 0.252 10 E C -0.871 175.774 176.600 0.075 0.000 0.894 10 E CA -0.287 56.228 56.400 0.191 0.000 0.785 10 E CB 0.797 30.578 29.700 0.135 0.000 1.237 10 E HN 0.601 nan 8.360 nan 0.000 0.418 11 E N 2.864 123.056 120.200 -0.012 0.000 2.287 11 E HA -0.280 4.070 4.350 -0.000 0.000 0.229 11 E C 0.587 177.104 176.600 -0.137 0.000 1.194 11 E CA 0.524 56.853 56.400 -0.118 0.000 0.704 11 E CB -1.450 28.260 29.700 0.017 0.000 1.216 11 E HN 1.101 nan 8.360 nan 0.000 0.381 12 G N -0.414 108.258 108.800 -0.213 0.000 2.245 12 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 12 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 12 G C 0.344 175.205 174.900 -0.066 0.000 0.985 12 G CA 0.509 45.529 45.100 -0.133 0.000 0.625 12 G HN 0.426 nan 8.290 nan 0.000 0.536 13 I N 1.480 122.024 120.570 -0.044 0.000 2.354 13 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 13 I C 0.695 176.804 176.117 -0.014 0.000 0.989 13 I CA -1.193 60.096 61.300 -0.018 0.000 1.188 13 I CB 1.938 39.934 38.000 -0.006 0.000 1.342 13 I HN -0.121 nan 8.210 nan 0.000 0.457 14 V N 5.934 125.836 119.914 -0.020 0.000 2.585 14 V HA 0.149 4.269 4.120 -0.000 0.000 0.296 14 V C 0.952 177.023 176.094 -0.039 0.000 1.035 14 V CA -0.412 61.865 62.300 -0.038 0.000 1.084 14 V CB 0.919 32.711 31.823 -0.052 0.000 0.953 14 V HN 0.873 nan 8.190 nan 0.000 0.483 15 A N 3.647 126.442 122.820 -0.042 0.000 2.466 15 A HA 0.150 4.470 4.320 -0.000 0.000 0.238 15 A C 1.191 178.744 177.584 -0.052 0.000 1.074 15 A CA -0.249 51.769 52.037 -0.032 0.000 0.774 15 A CB -0.026 18.961 19.000 -0.022 0.000 1.015 15 A HN 0.902 nan 8.150 nan 0.000 0.498 16 D N 0.742 121.121 120.400 -0.036 0.000 2.123 16 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 16 D C 1.869 178.134 176.300 -0.058 0.000 0.992 16 D CA 1.605 55.579 54.000 -0.043 0.000 0.833 16 D CB -0.178 40.610 40.800 -0.020 0.000 0.954 16 D HN 0.293 nan 8.370 nan 0.000 0.455 17 V N 0.097 119.985 119.914 -0.042 0.000 2.407 17 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 17 V C 2.127 178.188 176.094 -0.055 0.000 1.055 17 V CA 2.038 64.316 62.300 -0.037 0.000 1.049 17 V CB -0.273 31.540 31.823 -0.017 0.000 0.662 17 V HN 0.120 nan 8.190 nan 0.000 0.455 18 S N 0.008 115.667 115.700 -0.069 0.000 2.383 18 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 18 S C 1.736 176.232 174.600 -0.173 0.000 1.026 18 S CA 1.717 59.863 58.200 -0.090 0.000 0.981 18 S CB -0.297 62.845 63.200 -0.097 0.000 0.818 18 S HN 0.586 nan 8.310 nan 0.000 0.472 19 L N 1.165 122.237 121.223 -0.252 0.000 2.093 19 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 19 L C 2.462 179.098 176.870 -0.390 0.000 1.085 19 L CA 1.166 55.698 54.840 -0.513 0.000 0.755 19 L CB -0.626 41.106 42.059 -0.545 0.000 0.904 19 L HN 0.308 nan 8.230 nan 0.000 0.435 20 E N 0.430 120.517 120.200 -0.187 0.000 2.085 20 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 20 E C 2.321 178.875 176.600 -0.077 0.000 0.994 20 E CA 1.162 57.506 56.400 -0.094 0.000 0.801 20 E CB -0.132 29.538 29.700 -0.049 0.000 0.743 20 E HN 0.448 nan 8.360 nan 0.000 0.453 21 L N 0.565 121.742 121.223 -0.077 0.000 2.156 21 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 21 L C 2.342 179.182 176.870 -0.049 0.000 1.095 21 L CA 0.435 55.252 54.840 -0.039 0.000 0.770 21 L CB -0.263 41.791 42.059 -0.009 0.000 0.914 21 L HN 0.178 nan 8.230 nan 0.000 0.439 22 L N -0.625 120.532 121.223 -0.110 0.000 2.012 22 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 22 L C 2.645 179.490 176.870 -0.042 0.000 1.073 22 L CA 1.731 56.509 54.840 -0.102 0.000 0.748 22 L CB -0.973 40.950 42.059 -0.226 0.000 0.891 22 L HN 0.271 nan 8.230 nan 0.000 0.431 23 T N -0.702 113.831 114.554 -0.035 0.000 2.622 23 T HA -0.247 4.103 4.350 -0.000 0.000 0.266 23 T C 1.923 176.630 174.700 0.013 0.000 1.047 23 T CA 1.746 63.871 62.100 0.041 0.000 1.159 23 T CB -0.171 68.738 68.868 0.069 0.000 0.863 23 T HN 0.075 nan 8.240 nan 0.000 0.422 24 K N 1.189 121.589 120.400 0.001 0.000 2.057 24 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 24 K C 2.325 178.927 176.600 0.003 0.000 1.049 24 K CA 1.685 57.975 56.287 0.004 0.000 0.931 24 K CB -1.044 31.459 32.500 0.005 0.000 0.714 24 K HN 0.324 nan 8.250 nan 0.000 0.440 25 G N 0.657 109.457 108.800 -0.001 0.000 2.418 25 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 25 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 25 G C 1.674 176.569 174.900 -0.008 0.000 1.158 25 G CA 0.574 45.674 45.100 0.001 0.000 0.771 25 G HN 0.174 nan 8.290 nan 0.000 0.545 26 R N 1.126 121.616 120.500 -0.016 0.000 2.094 26 R HA -0.065 4.275 4.340 -0.000 0.000 0.239 26 R C 2.926 179.219 176.300 -0.012 0.000 1.137 26 R CA 1.718 57.801 56.100 -0.027 0.000 0.943 26 R CB -1.110 29.166 30.300 -0.039 0.000 0.850 26 R HN 0.350 nan 8.270 nan 0.000 0.433 27 S N 1.037 116.735 115.700 -0.005 0.000 2.353 27 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 27 S C 2.127 176.726 174.600 -0.002 0.000 1.035 27 S CA 1.471 59.671 58.200 -0.001 0.000 1.025 27 S CB -0.350 62.852 63.200 0.002 0.000 0.902 27 S HN 0.241 nan 8.310 nan 0.000 0.440 28 L N 1.312 122.535 121.223 -0.001 0.000 1.989 28 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 28 L C 2.840 179.710 176.870 0.000 0.000 1.071 28 L CA 1.388 56.227 54.840 -0.001 0.000 0.749 28 L CB -0.765 41.297 42.059 0.005 0.000 0.890 28 L HN 0.337 nan 8.230 nan 0.000 0.431 29 A N -0.032 122.789 122.820 0.002 0.000 1.940 29 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 29 A C 2.065 179.653 177.584 0.008 0.000 1.176 29 A CA 2.041 54.080 52.037 0.004 0.000 0.631 29 A CB -0.651 18.347 19.000 -0.002 0.000 0.814 29 A HN 0.467 nan 8.150 nan 0.000 0.446 30 N N -0.244 118.460 118.700 0.006 0.000 2.069 30 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 30 N C 1.693 177.207 175.510 0.006 0.000 1.031 30 N CA 1.751 54.808 53.050 0.010 0.000 0.852 30 N CB -0.398 38.095 38.487 0.010 0.000 1.018 30 N HN 0.811 nan 8.380 nan 0.000 0.423 31 E N 0.208 120.408 120.200 -0.000 0.000 2.358 31 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 31 E C 1.354 177.951 176.600 -0.005 0.000 1.010 31 E CA 0.337 56.734 56.400 -0.006 0.000 0.856 31 E CB 0.057 29.747 29.700 -0.016 0.000 0.795 31 E HN 0.297 nan 8.360 nan 0.000 0.504 32 L N 0.610 121.833 121.223 0.001 0.000 2.592 32 L HA 0.130 4.469 4.340 -0.000 0.000 0.227 32 L C 0.081 176.958 176.870 0.012 0.000 1.127 32 L CA -0.233 54.610 54.840 0.006 0.000 0.884 32 L CB -0.125 41.940 42.059 0.011 0.000 1.065 32 L HN 0.088 nan 8.230 nan 0.000 0.457 33 N N 1.206 119.913 118.700 0.012 0.000 2.688 33 N HA -0.184 4.556 4.740 -0.000 0.000 0.258 33 N C -0.375 175.147 175.510 0.020 0.000 1.016 33 N CA 1.149 54.209 53.050 0.016 0.000 0.747 33 N CB -1.313 37.182 38.487 0.015 0.000 0.895 33 N HN 0.548 nan 8.380 nan 0.000 0.543 34 C N -1.827 117.485 119.300 0.021 0.000 3.236 34 C HA 0.638 5.098 4.460 -0.000 0.000 0.312 34 C C 0.167 175.168 174.990 0.019 0.000 1.374 34 C CA -1.019 58.013 59.018 0.023 0.000 1.455 34 C CB 1.490 29.245 27.740 0.027 0.000 1.834 34 C HN 0.400 nan 8.230 nan 0.000 0.460 35 Q N 0.553 120.361 119.800 0.014 0.000 2.260 35 Q HA 0.592 4.932 4.340 -0.000 0.000 0.238 35 Q C -0.812 175.165 176.000 -0.038 0.000 0.948 35 Q CA -0.452 55.353 55.803 0.003 0.000 0.895 35 Q CB 1.271 30.012 28.738 0.005 0.000 1.218 35 Q HN 0.653 nan 8.270 nan 0.000 0.470 36 L N 1.546 122.743 121.223 -0.044 0.000 2.275 36 L HA 0.293 4.633 4.340 -0.000 0.000 0.288 36 L C -0.911 175.867 176.870 -0.154 0.000 1.046 36 L CA 0.469 55.256 54.840 -0.088 0.000 0.805 36 L CB 0.800 42.822 42.059 -0.062 0.000 1.193 36 L HN 0.560 nan 8.230 nan 0.000 0.426 37 E N 3.890 123.899 120.200 -0.318 0.000 2.256 37 E HA 0.811 5.161 4.350 -0.000 0.000 0.267 37 E C -1.281 175.166 176.600 -0.255 0.000 0.892 37 E CA -1.125 55.019 56.400 -0.427 0.000 0.775 37 E CB 2.030 31.120 29.700 -1.016 0.000 1.207 37 E HN 0.721 nan 8.360 nan 0.000 0.420 38 A N 1.439 124.260 122.820 0.002 0.000 2.469 38 A HA 0.723 5.043 4.320 -0.000 0.000 0.299 38 A C -1.158 176.629 177.584 0.337 0.000 1.098 38 A CA -0.616 51.513 52.037 0.152 0.000 0.737 38 A CB 1.616 20.662 19.000 0.078 0.000 1.312 38 A HN 0.303 nan 8.150 nan 0.000 0.414 39 V N 0.746 120.864 119.914 0.341 0.000 2.588 39 V HA 0.698 4.818 4.120 -0.000 0.000 0.304 39 V C -0.760 175.448 176.094 0.190 0.000 1.042 39 V CA -0.560 61.971 62.300 0.385 0.000 0.877 39 V CB 1.511 33.598 31.823 0.441 0.000 0.996 39 V HN 0.934 nan 8.190 nan 0.000 0.425 40 V N 3.776 123.819 119.914 0.215 0.000 2.841 40 V HA 0.967 5.087 4.120 -0.000 0.000 0.310 40 V C -0.627 175.578 176.094 0.186 0.000 1.090 40 V CA -0.094 62.258 62.300 0.087 0.000 0.930 40 V CB 2.090 33.943 31.823 0.050 0.000 1.014 40 V HN 1.190 nan 8.190 nan 0.000 0.425 41 A N 4.108 127.004 122.820 0.127 0.000 2.402 41 A HA 1.006 5.326 4.320 -0.000 0.000 0.291 41 A C -0.085 177.607 177.584 0.180 0.000 1.051 41 A CA 0.294 52.405 52.037 0.124 0.000 0.716 41 A CB 1.440 20.363 19.000 -0.127 0.000 1.223 41 A HN 1.978 nan 8.150 nan 0.000 0.425 42 G N 0.150 109.048 108.800 0.164 0.000 2.393 42 G HA2 0.605 4.565 3.960 -0.000 0.000 0.264 42 G HA3 0.605 4.565 3.960 -0.000 0.000 0.264 42 G C -1.018 173.961 174.900 0.132 0.000 1.221 42 G CA 0.175 45.395 45.100 0.200 0.000 0.912 42 G HN 1.008 nan 8.290 nan 0.000 0.483 43 T N -0.177 114.423 114.554 0.076 0.000 2.886 43 T HA 0.601 4.951 4.350 -0.000 0.000 0.292 43 T C 0.441 175.131 174.700 -0.016 0.000 1.012 43 T CA 0.748 62.876 62.100 0.046 0.000 0.982 43 T CB 1.354 70.268 68.868 0.076 0.000 1.018 43 T HN 2.419 nan 8.240 nan 0.000 0.451 44 G N 2.358 111.156 108.800 -0.003 0.000 2.401 44 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.283 44 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.283 44 G C 0.069 174.954 174.900 -0.025 0.000 1.117 44 G CA -0.459 44.630 45.100 -0.019 0.000 1.051 44 G HN 0.760 nan 8.290 nan 0.000 0.510 45 L N 0.043 121.260 121.223 -0.010 0.000 3.062 45 L HA 0.278 4.618 4.340 -0.000 0.000 0.255 45 L C 2.198 179.062 176.870 -0.011 0.000 1.274 45 L CA -0.487 54.347 54.840 -0.009 0.000 1.047 45 L CB 0.310 42.373 42.059 0.006 0.000 1.402 45 L HN 0.248 nan 8.230 nan 0.000 0.550 46 K N 1.476 121.869 120.400 -0.013 0.000 2.103 46 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 46 K C 0.729 177.320 176.600 -0.014 0.000 1.048 46 K CA 1.468 57.747 56.287 -0.014 0.000 0.930 46 K CB 0.366 32.859 32.500 -0.012 0.000 0.716 46 K HN 0.501 nan 8.250 nan 0.000 0.444 47 E N -0.148 120.045 120.200 -0.012 0.000 2.734 47 E HA 0.015 4.365 4.350 -0.000 0.000 0.211 47 E C 1.003 177.601 176.600 -0.004 0.000 0.991 47 E CA -0.196 56.199 56.400 -0.009 0.000 1.065 47 E CB 0.233 29.928 29.700 -0.007 0.000 1.047 47 E HN 0.069 nan 8.360 nan 0.000 0.470 48 I N 2.804 123.371 120.570 -0.005 0.000 2.335 48 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 48 I C 1.980 178.104 176.117 0.011 0.000 1.129 48 I CA 1.776 63.077 61.300 0.001 0.000 1.402 48 I CB -0.044 37.957 38.000 0.001 0.000 1.069 48 I HN 0.120 nan 8.210 nan 0.000 0.424 49 E N -0.105 120.100 120.200 0.009 0.000 2.273 49 E HA -0.285 4.065 4.350 -0.000 0.000 0.198 49 E C 1.976 178.593 176.600 0.028 0.000 1.002 49 E CA 1.330 57.739 56.400 0.016 0.000 0.828 49 E CB -0.492 29.209 29.700 0.002 0.000 0.747 49 E HN 0.482 nan 8.360 nan 0.000 0.491 50 K N 0.682 121.096 120.400 0.022 0.000 2.155 50 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 50 K C 2.051 178.677 176.600 0.044 0.000 1.052 50 K CA 1.406 57.708 56.287 0.025 0.000 0.948 50 K CB 0.055 32.563 32.500 0.013 0.000 0.728 50 K HN 0.341 nan 8.250 nan 0.000 0.448 51 Q N -0.353 119.480 119.800 0.056 0.000 2.360 51 Q HA 0.132 4.472 4.340 -0.000 0.000 0.202 51 Q C 1.388 177.489 176.000 0.168 0.000 0.915 51 Q CA 0.445 56.307 55.803 0.100 0.000 0.943 51 Q CB 0.351 29.131 28.738 0.070 0.000 1.064 51 Q HN 0.290 nan 8.270 nan 0.000 0.511 52 I N -0.151 120.496 120.570 0.128 0.000 3.443 52 I HA -0.052 4.118 4.170 -0.000 0.000 0.277 52 I C 1.904 178.121 176.117 0.166 0.000 1.169 52 I CA 0.035 61.421 61.300 0.144 0.000 1.419 52 I CB 0.187 38.223 38.000 0.060 0.000 1.331 52 I HN 0.094 nan 8.210 nan 0.000 0.458 53 L N 1.582 122.865 121.223 0.101 0.000 2.079 53 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 53 L C -0.526 176.380 176.870 0.060 0.000 1.081 53 L CA 1.754 56.651 54.840 0.094 0.000 0.752 53 L CB -1.936 40.182 42.059 0.100 0.000 0.896 53 L HN 0.185 nan 8.230 nan 0.000 0.433 54 P HA -0.182 nan 4.420 nan 0.000 0.223 54 P C 0.867 177.985 177.300 -0.303 0.000 1.144 54 P CA 1.333 64.358 63.100 -0.125 0.000 0.783 54 P CB -0.099 31.471 31.700 -0.216 0.000 0.771 55 Y N -1.255 118.955 120.300 -0.150 0.000 2.529 55 Y HA 0.275 4.825 4.550 -0.000 0.000 0.290 55 Y C 1.697 177.388 175.900 -0.348 0.000 1.177 55 Y CA 0.726 58.715 58.100 -0.184 0.000 1.305 55 Y CB -0.497 37.894 38.460 -0.115 0.000 1.047 55 Y HN -0.010 nan 8.280 nan 0.000 0.522 56 G N 0.018 108.477 108.800 -0.569 0.000 2.167 56 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.194 56 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.194 56 G C -0.527 173.973 174.900 -0.667 0.000 1.027 56 G CA -0.171 44.154 45.100 -1.292 0.000 0.717 56 G HN 0.060 nan 8.290 nan 0.000 0.501 57 V N 1.340 121.086 119.914 -0.279 0.000 2.405 57 V HA 0.223 4.343 4.120 -0.000 0.000 0.264 57 V C 1.210 177.371 176.094 0.112 0.000 1.048 57 V CA 0.133 62.409 62.300 -0.041 0.000 0.966 57 V CB 1.265 33.089 31.823 0.003 0.000 1.015 57 V HN 0.341 nan 8.190 nan 0.000 0.477 58 D N 3.369 123.832 120.400 0.104 0.000 2.194 58 D HA 0.011 4.651 4.640 -0.000 0.000 0.204 58 D C 0.812 177.130 176.300 0.029 0.000 0.964 58 D CA 1.147 55.224 54.000 0.128 0.000 0.846 58 D CB 0.557 41.409 40.800 0.086 0.000 0.962 58 D HN 0.439 nan 8.370 nan 0.000 0.490 59 K N 0.230 120.613 120.400 -0.029 0.000 2.553 59 K HA 0.337 4.657 4.320 -0.000 0.000 0.250 59 K C -1.889 174.643 176.600 -0.113 0.000 0.953 59 K CA -0.688 55.536 56.287 -0.103 0.000 0.800 59 K CB 2.046 34.472 32.500 -0.124 0.000 1.243 59 K HN -0.141 nan 8.250 nan 0.000 0.435 60 L N 4.666 125.805 121.223 -0.140 0.000 2.342 60 L HA 0.384 4.724 4.340 -0.000 0.000 0.276 60 L C -1.188 175.626 176.870 -0.093 0.000 0.997 60 L CA -0.243 54.572 54.840 -0.042 0.000 0.838 60 L CB 0.920 42.976 42.059 -0.006 0.000 1.224 60 L HN 0.630 nan 8.230 nan 0.000 0.416 61 H N 5.067 124.220 119.070 0.138 0.000 2.652 61 H HA 0.385 4.941 4.556 -0.000 0.000 0.298 61 H C -0.773 174.606 175.328 0.085 0.000 1.076 61 H CA -0.547 55.602 56.048 0.168 0.000 1.360 61 H CB 1.426 31.442 29.762 0.423 0.000 1.421 61 H HN 0.354 nan 8.280 nan 0.000 0.464 62 V N 5.620 125.506 119.914 -0.045 0.000 2.398 62 V HA 0.176 4.296 4.120 -0.000 0.000 0.286 62 V C -0.366 175.558 176.094 -0.284 0.000 1.026 62 V CA -0.552 61.713 62.300 -0.059 0.000 0.868 62 V CB 0.809 32.594 31.823 -0.064 0.000 0.982 62 V HN 0.552 nan 8.190 nan 0.000 0.443 63 F N 2.871 122.854 119.950 0.055 0.000 2.359 63 F HA 0.415 4.942 4.527 -0.000 0.000 0.369 63 F C 0.175 175.984 175.800 0.015 0.000 1.084 63 F CA -0.563 57.448 58.000 0.019 0.000 1.096 63 F CB 1.163 40.131 39.000 -0.052 0.000 1.335 63 F HN 0.385 nan 8.300 nan 0.000 0.457 64 D N 3.305 123.777 120.400 0.120 0.000 2.392 64 D HA 0.671 5.311 4.640 -0.000 0.000 0.228 64 D C -0.994 175.361 176.300 0.092 0.000 1.074 64 D CA 0.042 54.095 54.000 0.089 0.000 0.838 64 D CB 1.384 42.209 40.800 0.041 0.000 1.067 64 D HN 0.574 nan 8.370 nan 0.000 0.511 65 A N 3.353 126.233 122.820 0.100 0.000 2.574 65 A HA 0.357 4.677 4.320 -0.000 0.000 0.297 65 A C 0.705 178.343 177.584 0.091 0.000 1.062 65 A CA -0.552 51.539 52.037 0.090 0.000 0.686 65 A CB 1.599 20.657 19.000 0.097 0.000 1.285 65 A HN 0.391 nan 8.150 nan 0.000 0.403 66 E N 1.181 121.427 120.200 0.076 0.000 2.204 66 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 66 E C 1.569 178.227 176.600 0.097 0.000 0.990 66 E CA 2.230 58.678 56.400 0.081 0.000 0.821 66 E CB -0.089 29.646 29.700 0.059 0.000 0.750 66 E HN 0.806 nan 8.360 nan 0.000 0.477 67 G N -0.670 108.180 108.800 0.084 0.000 3.141 67 G HA2 0.037 3.997 3.960 -0.000 0.000 0.218 67 G HA3 0.037 3.997 3.960 -0.000 0.000 0.218 67 G C 0.950 175.912 174.900 0.103 0.000 1.170 67 G CA -0.167 44.980 45.100 0.080 0.000 0.769 67 G HN 0.233 nan 8.290 nan 0.000 0.546 68 L N -0.901 120.407 121.223 0.142 0.000 2.592 68 L HA 0.355 4.695 4.340 -0.000 0.000 0.227 68 L C 0.128 177.218 176.870 0.367 0.000 1.127 68 L CA -0.006 54.953 54.840 0.198 0.000 0.884 68 L CB 0.099 42.219 42.059 0.103 0.000 1.065 68 L HN 0.208 nan 8.230 nan 0.000 0.457 69 Y N 0.954 121.343 120.300 0.149 0.000 2.421 69 Y HA 0.478 5.028 4.550 -0.000 0.000 0.339 69 Y C -2.298 173.658 175.900 0.093 0.000 0.996 69 Y CA -2.446 55.738 58.100 0.141 0.000 1.046 69 Y CB 1.426 39.958 38.460 0.120 0.000 1.226 69 Y HN -0.143 nan 8.280 nan 0.000 0.445 70 P HA 0.036 nan 4.420 nan 0.000 0.271 70 P C -1.396 175.761 177.300 -0.238 0.000 1.233 70 P CA -0.062 62.599 63.100 -0.730 0.000 0.789 70 P CB 0.307 31.732 31.700 -0.458 0.000 0.951 71 Y N 1.505 121.617 120.300 -0.313 0.000 2.805 71 Y HA 0.193 4.743 4.550 -0.000 0.000 0.331 71 Y C 0.385 176.148 175.900 -0.228 0.000 1.241 71 Y CA 0.692 58.590 58.100 -0.336 0.000 1.546 71 Y CB -0.061 38.169 38.460 -0.384 0.000 1.248 71 Y HN 0.422 nan 8.280 nan 0.000 0.559 72 T N 1.306 115.325 114.554 -0.892 0.000 2.903 72 T HA 0.344 4.694 4.350 -0.000 0.000 0.299 72 T C 0.657 174.820 174.700 -0.895 0.000 1.093 72 T CA -0.392 61.286 62.100 -0.703 0.000 1.002 72 T CB 1.539 70.250 68.868 -0.261 0.000 1.127 72 T HN 0.586 nan 8.240 nan 0.000 0.488 73 S N 0.826 116.204 115.700 -0.537 0.000 2.359 73 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 73 S C 1.776 176.259 174.600 -0.196 0.000 1.035 73 S CA 1.190 59.203 58.200 -0.312 0.000 1.018 73 S CB -0.554 62.583 63.200 -0.106 0.000 0.876 73 S HN 0.597 nan 8.310 nan 0.000 0.448 74 L N 1.992 123.127 121.223 -0.146 0.000 2.044 74 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 74 L C -1.134 175.690 176.870 -0.077 0.000 1.075 74 L CA 1.498 56.286 54.840 -0.086 0.000 0.747 74 L CB -1.270 40.757 42.059 -0.053 0.000 0.903 74 L HN 0.136 nan 8.230 nan 0.000 0.435 75 P HA -0.192 nan 4.420 nan 0.000 0.215 75 P C 1.357 178.591 177.300 -0.111 0.000 1.157 75 P CA 1.670 64.731 63.100 -0.065 0.000 0.874 75 P CB -0.212 31.476 31.700 -0.020 0.000 0.790 76 H N -1.548 117.405 119.070 -0.196 0.000 2.423 76 H HA -0.024 4.532 4.556 -0.000 0.000 0.297 76 H C 1.692 176.904 175.328 -0.192 0.000 1.075 76 H CA 1.527 57.489 56.048 -0.142 0.000 1.342 76 H CB -0.509 29.256 29.762 0.006 0.000 1.395 76 H HN 0.149 nan 8.280 nan 0.000 0.530 77 T N 0.384 114.899 114.554 -0.064 0.000 2.770 77 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 77 T C 2.419 177.016 174.700 -0.171 0.000 1.039 77 T CA 1.491 63.515 62.100 -0.126 0.000 1.142 77 T CB -0.177 68.636 68.868 -0.091 0.000 0.868 77 T HN 0.448 nan 8.240 nan 0.000 0.435 78 S N 1.639 117.253 115.700 -0.142 0.000 2.382 78 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 78 S C 2.047 176.542 174.600 -0.175 0.000 1.027 78 S CA 0.719 58.840 58.200 -0.132 0.000 0.991 78 S CB -0.694 62.454 63.200 -0.087 0.000 0.823 78 S HN 0.400 nan 8.310 nan 0.000 0.469 79 I N 1.765 122.174 120.570 -0.269 0.000 2.099 79 I HA -0.194 3.976 4.170 -0.000 0.000 0.239 79 I C 2.503 178.313 176.117 -0.512 0.000 1.066 79 I CA 1.415 62.431 61.300 -0.473 0.000 1.324 79 I CB -0.444 37.092 38.000 -0.773 0.000 1.037 79 I HN 0.251 nan 8.210 nan 0.000 0.401 80 L N -0.142 120.749 121.223 -0.552 0.000 2.012 80 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 80 L C 2.628 179.024 176.870 -0.790 0.000 1.073 80 L CA 1.309 55.627 54.840 -0.871 0.000 0.748 80 L CB -0.737 40.808 42.059 -0.856 0.000 0.891 80 L HN 0.144 nan 8.230 nan 0.000 0.431 81 V N 0.161 119.828 119.914 -0.413 0.000 2.295 81 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 81 V C 2.301 178.329 176.094 -0.111 0.000 1.049 81 V CA 1.863 64.037 62.300 -0.211 0.000 1.024 81 V CB -0.659 31.083 31.823 -0.135 0.000 0.648 81 V HN 0.489 nan 8.190 nan 0.000 0.447 82 N N -0.015 118.629 118.700 -0.093 0.000 2.084 82 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 82 N C 1.736 177.299 175.510 0.087 0.000 1.030 82 N CA 1.443 54.489 53.050 -0.008 0.000 0.849 82 N CB -0.490 38.000 38.487 0.005 0.000 1.012 82 N HN 0.380 nan 8.380 nan 0.000 0.423 83 L N 0.405 121.699 121.223 0.117 0.000 2.046 83 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 83 L C 1.779 178.737 176.870 0.145 0.000 1.077 83 L CA 1.495 56.428 54.840 0.155 0.000 0.747 83 L CB -0.630 41.377 42.059 -0.086 0.000 0.896 83 L HN -0.035 nan 8.230 nan 0.000 0.432 84 F N 0.112 119.941 119.950 -0.202 0.000 2.407 84 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 84 F C 2.354 178.067 175.800 -0.144 0.000 1.097 84 F CA 0.754 58.595 58.000 -0.266 0.000 1.422 84 F CB -0.843 38.007 39.000 -0.251 0.000 1.067 84 F HN 0.166 nan 8.300 nan 0.000 0.539 85 K N 0.121 120.583 120.400 0.103 0.000 2.103 85 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 85 K C 1.931 178.561 176.600 0.050 0.000 1.052 85 K CA 1.218 57.535 56.287 0.051 0.000 0.945 85 K CB -0.081 32.433 32.500 0.024 0.000 0.722 85 K HN 0.245 nan 8.250 nan 0.000 0.443 86 E N 0.350 120.595 120.200 0.076 0.000 2.046 86 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 86 E C 1.807 178.467 176.600 0.099 0.000 0.982 86 E CA 0.846 57.304 56.400 0.097 0.000 0.800 86 E CB 0.204 29.998 29.700 0.157 0.000 0.756 86 E HN 0.208 nan 8.360 nan 0.000 0.449 87 E N 0.288 120.536 120.200 0.080 0.000 2.250 87 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 87 E C 0.001 176.618 176.600 0.029 0.000 0.986 87 E CA 0.223 56.675 56.400 0.088 0.000 0.849 87 E CB 0.257 30.002 29.700 0.075 0.000 0.797 87 E HN 0.185 nan 8.360 nan 0.000 0.482 88 Q N 0.119 119.889 119.800 -0.050 0.000 2.457 88 Q HA -0.146 4.194 4.340 -0.000 0.000 0.333 88 Q C -2.273 173.675 176.000 -0.086 0.000 1.448 88 Q CA 0.311 56.079 55.803 -0.058 0.000 0.891 88 Q CB -1.858 26.884 28.738 0.007 0.000 1.142 88 Q HN 0.227 nan 8.270 nan 0.000 0.375 89 P HA -0.110 nan 4.420 nan 0.000 0.269 89 P C 0.754 177.992 177.300 -0.104 0.000 1.215 89 P CA 0.288 63.276 63.100 -0.186 0.000 0.780 89 P CB 0.408 31.730 31.700 -0.630 0.000 0.898 90 Q N 0.944 120.736 119.800 -0.012 0.000 2.391 90 Q HA 0.241 4.581 4.340 -0.000 0.000 0.211 90 Q C 0.126 176.122 176.000 -0.007 0.000 0.908 90 Q CA 0.657 56.459 55.803 -0.002 0.000 0.920 90 Q CB 0.236 28.992 28.738 0.030 0.000 1.056 90 Q HN 0.340 nan 8.270 nan 0.000 0.523 91 I N 0.475 121.043 120.570 -0.003 0.000 2.722 91 I HA 0.387 4.557 4.170 -0.000 0.000 0.295 91 I C -1.577 174.548 176.117 0.012 0.000 1.161 91 I CA -1.216 60.091 61.300 0.011 0.000 1.032 91 I CB 2.715 40.738 38.000 0.038 0.000 1.244 91 I HN 0.128 nan 8.210 nan 0.000 0.421 92 C N 7.180 126.497 119.300 0.028 0.000 2.547 92 C HA 0.775 5.235 4.460 -0.000 0.000 0.313 92 C C -0.821 174.247 174.990 0.130 0.000 1.191 92 C CA -0.338 58.746 59.018 0.110 0.000 1.474 92 C CB 0.468 28.302 27.740 0.155 0.000 2.081 92 C HN 0.735 nan 8.230 nan 0.000 0.476 96 A N 1.978 124.797 122.820 -0.001 0.000 2.981 96 A HA 0.591 4.911 4.320 -0.000 0.000 0.280 96 A C 1.119 178.687 177.584 -0.027 0.000 1.797 96 A CA 0.878 52.904 52.037 -0.018 0.000 1.456 96 A CB -0.955 18.034 19.000 -0.018 0.000 1.057 96 A HN 1.695 nan 8.150 nan 0.000 0.602 97 T N -2.797 111.732 114.554 -0.040 0.000 2.762 97 T HA 0.431 4.781 4.350 -0.000 0.000 0.272 97 T C 1.149 175.801 174.700 -0.080 0.000 0.982 97 T CA 0.022 62.090 62.100 -0.052 0.000 1.013 97 T CB 0.591 69.430 68.868 -0.049 0.000 1.309 97 T HN 0.109 nan 8.240 nan 0.000 0.572 98 V N 0.476 120.337 119.914 -0.088 0.000 2.332 98 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 98 V C 2.565 178.549 176.094 -0.184 0.000 1.055 98 V CA 1.891 64.126 62.300 -0.108 0.000 1.038 98 V CB -0.990 30.778 31.823 -0.092 0.000 0.651 98 V HN 0.718 nan 8.190 nan 0.000 0.450 99 I N 0.315 120.723 120.570 -0.271 0.000 2.202 99 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 99 I C 2.655 178.559 176.117 -0.355 0.000 1.091 99 I CA 1.630 62.618 61.300 -0.520 0.000 1.368 99 I CB -1.018 36.586 38.000 -0.661 0.000 1.058 99 I HN 0.401 nan 8.210 nan 0.000 0.410 100 G N 0.741 109.423 108.800 -0.198 0.000 2.469 100 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 100 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 100 G C 1.790 176.618 174.900 -0.120 0.000 1.150 100 G CA 0.645 45.665 45.100 -0.134 0.000 0.763 100 G HN 0.312 nan 8.290 nan 0.000 0.561 101 R N -0.299 120.137 120.500 -0.106 0.000 2.237 101 R HA -0.006 4.334 4.340 -0.000 0.000 0.219 101 R C 1.957 178.211 176.300 -0.076 0.000 1.080 101 R CA 1.236 57.288 56.100 -0.079 0.000 0.995 101 R CB -0.068 30.192 30.300 -0.066 0.000 0.875 101 R HN 0.449 nan 8.270 nan 0.000 0.462 102 D N -0.248 120.094 120.400 -0.098 0.000 2.369 102 D HA -0.073 4.567 4.640 -0.000 0.000 0.231 102 D C 1.640 177.914 176.300 -0.043 0.000 0.967 102 D CA 0.215 54.185 54.000 -0.051 0.000 0.905 102 D CB 0.168 40.966 40.800 -0.003 0.000 1.044 102 D HN -0.047 nan 8.370 nan 0.000 0.487 103 L N 0.520 121.687 121.223 -0.094 0.000 2.027 103 L HA 0.167 4.507 4.340 -0.000 0.000 0.206 103 L C 2.194 178.992 176.870 -0.120 0.000 1.074 103 L CA 2.235 57.013 54.840 -0.103 0.000 0.745 103 L CB -1.109 40.794 42.059 -0.259 0.000 0.898 103 L HN 0.192 nan 8.230 nan 0.000 0.433 104 G N -0.211 108.519 108.800 -0.116 0.000 2.514 104 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 104 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 104 G C -0.630 174.236 174.900 -0.056 0.000 1.198 104 G CA 1.057 46.110 45.100 -0.078 0.000 0.780 104 G HN 0.374 nan 8.290 nan 0.000 0.565 105 P HA -0.017 nan 4.420 nan 0.000 0.217 105 P C 1.953 179.226 177.300 -0.045 0.000 1.150 105 P CA 1.019 64.094 63.100 -0.042 0.000 0.832 105 P CB -0.052 31.624 31.700 -0.040 0.000 0.787 106 R N -0.546 119.925 120.500 -0.049 0.000 2.073 106 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 106 R C 2.135 178.397 176.300 -0.062 0.000 1.134 106 R CA 1.371 57.440 56.100 -0.052 0.000 0.952 106 R CB -1.401 28.871 30.300 -0.048 0.000 0.850 106 R HN 0.102 nan 8.270 nan 0.000 0.433 107 V N 1.180 121.048 119.914 -0.076 0.000 2.307 107 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 107 V C 2.546 178.614 176.094 -0.043 0.000 1.045 107 V CA 2.158 64.408 62.300 -0.084 0.000 1.024 107 V CB -0.610 31.139 31.823 -0.123 0.000 0.651 107 V HN 0.475 nan 8.190 nan 0.000 0.449 108 S N 0.048 115.731 115.700 -0.029 0.000 2.368 108 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 108 S C 2.079 176.655 174.600 -0.039 0.000 1.030 108 S CA 1.787 59.975 58.200 -0.019 0.000 0.999 108 S CB -0.763 62.429 63.200 -0.013 0.000 0.844 108 S HN 0.491 nan 8.310 nan 0.000 0.459 109 S N 2.607 118.281 115.700 -0.043 0.000 2.359 109 S HA -0.005 4.465 4.470 -0.000 0.000 0.224 109 S C 2.293 176.861 174.600 -0.054 0.000 1.035 109 S CA 1.256 59.426 58.200 -0.049 0.000 1.018 109 S CB -0.893 62.281 63.200 -0.043 0.000 0.876 109 S HN 0.815 nan 8.310 nan 0.000 0.448 110 A N 0.413 123.203 122.820 -0.051 0.000 2.067 110 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 110 A C 1.818 179.373 177.584 -0.048 0.000 1.158 110 A CA 0.852 52.859 52.037 -0.051 0.000 0.661 110 A CB -0.334 18.633 19.000 -0.056 0.000 0.801 110 A HN 0.478 nan 8.150 nan 0.000 0.452 111 L N -0.846 120.351 121.223 -0.044 0.000 2.640 111 L HA 0.068 4.408 4.340 -0.000 0.000 0.230 111 L C 0.315 177.137 176.870 -0.079 0.000 1.123 111 L CA 0.420 55.239 54.840 -0.036 0.000 0.900 111 L CB -0.071 41.994 42.059 0.010 0.000 1.146 111 L HN 0.358 nan 8.230 nan 0.000 0.484 112 T N -0.225 114.264 114.554 -0.109 0.000 3.882 112 T HA -0.166 4.184 4.350 -0.000 0.000 0.366 112 T C 0.407 174.936 174.700 -0.285 0.000 0.760 112 T CA 0.813 62.791 62.100 -0.204 0.000 1.931 112 T CB -1.792 66.929 68.868 -0.246 0.000 1.807 112 T HN 0.616 nan 8.240 nan 0.000 0.790 113 S N -0.744 114.876 115.700 -0.133 0.000 2.726 113 S HA 0.877 5.347 4.470 -0.000 0.000 0.308 113 S C 0.722 175.323 174.600 0.000 0.000 1.115 113 S CA -0.398 57.770 58.200 -0.053 0.000 0.965 113 S CB 2.209 65.409 63.200 0.000 0.000 1.145 113 S HN 0.794 nan 8.310 nan 0.000 0.532 114 G N -0.752 108.081 108.800 0.055 0.000 2.588 114 G HA2 0.603 4.563 3.960 -0.000 0.000 0.281 114 G HA3 0.603 4.563 3.960 -0.000 0.000 0.281 114 G C -1.287 173.622 174.900 0.016 0.000 1.236 114 G CA -0.608 44.516 45.100 0.041 0.000 0.969 114 G HN 1.172 nan 8.290 nan 0.000 0.504 115 L N -0.847 120.377 121.223 0.003 0.000 2.847 115 L HA 0.448 4.788 4.340 -0.000 0.000 0.261 115 L C -0.670 176.190 176.870 -0.017 0.000 0.926 115 L CA -0.205 54.633 54.840 -0.004 0.000 1.010 115 L CB 1.822 43.876 42.059 -0.008 0.000 1.538 115 L HN 0.504 nan 8.230 nan 0.000 0.465 116 T N 4.310 118.855 114.554 -0.017 0.000 2.788 116 T HA 0.831 5.181 4.350 -0.000 0.000 0.296 116 T C 0.144 174.829 174.700 -0.026 0.000 1.009 116 T CA 0.064 62.146 62.100 -0.030 0.000 0.949 116 T CB 1.303 70.150 68.868 -0.035 0.000 0.946 116 T HN 0.831 nan 8.240 nan 0.000 0.453 117 A N 2.628 125.428 122.820 -0.033 0.000 2.322 117 A HA 0.554 4.874 4.320 -0.000 0.000 0.269 117 A C 0.439 178.004 177.584 -0.031 0.000 1.094 117 A CA -0.512 51.507 52.037 -0.030 0.000 0.807 117 A CB -0.084 18.895 19.000 -0.035 0.000 1.047 117 A HN 0.847 nan 8.150 nan 0.000 0.487 118 D N -0.571 119.814 120.400 -0.025 0.000 2.708 118 D HA -0.154 4.486 4.640 -0.000 0.000 0.236 118 D C 0.000 176.287 176.300 -0.022 0.000 1.146 118 D CA 0.834 54.821 54.000 -0.023 0.000 0.662 118 D CB -2.273 38.510 40.800 -0.029 0.000 1.059 118 D HN 0.578 nan 8.370 nan 0.000 0.428 119 C N -0.755 118.536 119.300 -0.015 0.000 2.727 119 C HA 0.230 4.690 4.460 -0.000 0.000 0.401 119 C C 2.156 177.144 174.990 -0.004 0.000 1.294 119 C CA 0.073 59.085 59.018 -0.010 0.000 2.134 119 C CB 0.910 28.650 27.740 0.001 0.000 2.724 119 C HN 0.487 nan 8.230 nan 0.000 0.677 120 T N 0.030 114.583 114.554 -0.001 0.000 2.966 120 T HA 0.164 4.514 4.350 -0.000 0.000 0.254 120 T C 0.128 174.835 174.700 0.011 0.000 0.961 120 T CA 0.405 62.506 62.100 0.002 0.000 0.915 120 T CB 0.134 69.001 68.868 -0.003 0.000 1.186 120 T HN 0.717 nan 8.240 nan 0.000 0.505 121 S N 0.232 115.943 115.700 0.019 0.000 2.570 121 S HA 0.731 5.200 4.470 -0.000 0.000 0.270 121 S C -1.813 172.813 174.600 0.042 0.000 1.149 121 S CA -0.728 57.491 58.200 0.031 0.000 0.837 121 S CB 1.894 65.118 63.200 0.040 0.000 1.124 121 S HN 0.182 nan 8.310 nan 0.000 0.465 122 L N 1.693 122.943 121.223 0.045 0.000 2.436 122 L HA 0.640 4.980 4.340 -0.000 0.000 0.268 122 L C -0.517 176.383 176.870 0.050 0.000 0.974 122 L CA -0.443 54.431 54.840 0.056 0.000 0.826 122 L CB 2.141 44.224 42.059 0.040 0.000 1.291 122 L HN 0.641 nan 8.230 nan 0.000 0.406 123 E N 2.477 122.717 120.200 0.066 0.000 2.445 123 E HA 0.602 4.952 4.350 -0.000 0.000 0.273 123 E C -1.355 175.180 176.600 -0.108 0.000 0.961 123 E CA -0.958 55.431 56.400 -0.018 0.000 0.807 123 E CB 3.029 32.716 29.700 -0.021 0.000 1.362 123 E HN 0.246 nan 8.360 nan 0.000 0.453 124 I N 0.996 121.439 120.570 -0.212 0.000 2.460 124 I HA 0.671 4.841 4.170 -0.000 0.000 0.298 124 I C 0.389 176.176 176.117 -0.548 0.000 0.989 124 I CA -0.227 60.914 61.300 -0.266 0.000 1.173 124 I CB 0.870 38.791 38.000 -0.131 0.000 1.338 124 I HN 0.665 nan 8.210 nan 0.000 0.456 125 G N 4.433 112.851 108.800 -0.638 0.000 2.608 125 G HA2 0.533 4.493 3.960 -0.000 0.000 0.291 125 G HA3 0.533 4.493 3.960 -0.000 0.000 0.291 125 G C -1.908 172.934 174.900 -0.097 0.000 1.425 125 G CA -0.463 44.190 45.100 -0.746 0.000 0.787 125 G HN 0.401 nan 8.290 nan 0.000 0.484 126 D N -0.606 119.867 120.400 0.121 0.000 2.326 126 D HA 0.577 5.217 4.640 -0.000 0.000 0.248 126 D C -0.575 175.950 176.300 0.376 0.000 1.001 126 D CA -0.158 53.976 54.000 0.223 0.000 0.961 126 D CB 1.618 42.495 40.800 0.129 0.000 1.183 126 D HN 0.396 nan 8.370 nan 0.000 0.502 127 H N 0.544 119.749 119.070 0.225 0.000 2.934 127 H HA 0.199 4.755 4.556 -0.000 0.000 0.340 127 H C -1.100 174.356 175.328 0.214 0.000 1.008 127 H CA -0.417 55.751 56.048 0.200 0.000 1.317 127 H CB 1.137 30.995 29.762 0.160 0.000 1.670 127 H HN 0.295 nan 8.280 nan 0.000 0.516 128 E N 3.950 123.957 120.200 -0.320 0.000 2.105 128 E HA -0.016 4.334 4.350 -0.000 0.000 0.285 128 E C -0.495 175.804 176.600 -0.501 0.000 1.055 128 E CA -0.442 55.785 56.400 -0.289 0.000 0.843 128 E CB 0.976 30.597 29.700 -0.132 0.000 1.067 128 E HN 0.399 nan 8.360 nan 0.000 0.398 129 D N 4.176 124.412 120.400 -0.273 0.000 2.498 129 D HA -0.039 4.601 4.640 -0.000 0.000 0.229 129 D C 0.921 177.189 176.300 -0.053 0.000 1.188 129 D CA 0.005 53.949 54.000 -0.094 0.000 1.028 129 D CB 0.322 41.226 40.800 0.173 0.000 1.087 129 D HN 0.153 nan 8.370 nan 0.000 0.510 130 K N 2.864 123.226 120.400 -0.065 0.000 2.127 130 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 130 K C 1.674 178.268 176.600 -0.009 0.000 1.047 130 K CA 1.065 57.333 56.287 -0.032 0.000 0.927 130 K CB -0.073 32.416 32.500 -0.018 0.000 0.716 130 K HN 0.382 nan 8.250 nan 0.000 0.450 131 K N 0.909 121.314 120.400 0.008 0.000 2.103 131 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 131 K C 1.268 177.875 176.600 0.012 0.000 1.048 131 K CA 1.930 58.226 56.287 0.015 0.000 0.930 131 K CB 0.081 32.599 32.500 0.029 0.000 0.716 131 K HN 0.315 nan 8.250 nan 0.000 0.444 132 E N -1.619 118.589 120.200 0.013 0.000 2.758 132 E HA 0.122 4.472 4.350 -0.000 0.000 0.215 132 E C 0.380 176.971 176.600 -0.015 0.000 0.985 132 E CA 0.299 56.702 56.400 0.005 0.000 1.102 132 E CB 0.699 30.411 29.700 0.019 0.000 1.042 132 E HN 0.327 nan 8.360 nan 0.000 0.480 133 G N 2.362 111.148 108.800 -0.024 0.000 2.233 133 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.270 133 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.270 133 G C 0.059 174.916 174.900 -0.070 0.000 1.011 133 G CA 1.190 46.265 45.100 -0.042 0.000 0.762 133 G HN 0.421 nan 8.290 nan 0.000 0.511 134 K N -0.146 120.197 120.400 -0.094 0.000 2.130 134 K HA 0.604 4.924 4.320 -0.000 0.000 0.268 134 K C -0.013 176.447 176.600 -0.233 0.000 0.983 134 K CA -0.774 55.397 56.287 -0.193 0.000 0.893 134 K CB 1.315 33.649 32.500 -0.277 0.000 1.066 134 K HN 0.008 nan 8.250 nan 0.000 0.450 135 V N 5.269 125.035 119.914 -0.247 0.000 2.370 135 V HA 0.249 4.369 4.120 -0.000 0.000 0.283 135 V C -1.036 174.924 176.094 -0.224 0.000 1.023 135 V CA -0.721 61.481 62.300 -0.163 0.000 0.857 135 V CB 0.594 32.372 31.823 -0.075 0.000 0.985 135 V HN 0.648 nan 8.190 nan 0.000 0.443 136 Y N 3.765 124.085 120.300 0.032 0.000 2.327 136 Y HA 0.450 5.000 4.550 -0.000 0.000 0.336 136 Y C 0.652 176.599 175.900 0.077 0.000 1.035 136 Y CA -0.303 57.839 58.100 0.071 0.000 1.165 136 Y CB 1.034 39.570 38.460 0.126 0.000 1.181 136 Y HN 0.445 nan 8.280 nan 0.000 0.494 137 K N 3.126 123.628 120.400 0.171 0.000 2.182 137 K HA 0.251 4.570 4.320 -0.000 0.000 0.262 137 K C -0.529 176.130 176.600 0.098 0.000 0.957 137 K CA -0.785 55.566 56.287 0.108 0.000 0.842 137 K CB 1.127 33.657 32.500 0.051 0.000 1.099 137 K HN 0.721 nan 8.250 nan 0.000 0.438 138 N N 1.644 120.381 118.700 0.061 0.000 2.726 138 N HA -0.187 4.553 4.740 -0.000 0.000 0.253 138 N C -0.894 174.645 175.510 0.048 0.000 1.059 138 N CA 0.678 53.743 53.050 0.025 0.000 0.701 138 N CB -1.370 37.129 38.487 0.020 0.000 0.899 138 N HN 0.499 nan 8.380 nan 0.000 0.548 139 L N -0.032 121.238 121.223 0.078 0.000 2.399 139 L HA 0.429 4.769 4.340 -0.000 0.000 0.265 139 L C 0.921 177.849 176.870 0.096 0.000 1.089 139 L CA -1.096 53.809 54.840 0.108 0.000 0.802 139 L CB 0.645 42.805 42.059 0.169 0.000 1.180 139 L HN 0.103 nan 8.230 nan 0.000 0.454 140 L N 2.238 123.519 121.223 0.096 0.000 2.385 140 L HA 0.177 4.517 4.340 -0.000 0.000 0.281 140 L C -0.702 176.296 176.870 0.213 0.000 1.106 140 L CA 0.219 55.121 54.840 0.103 0.000 0.856 140 L CB -0.404 41.695 42.059 0.066 0.000 1.186 140 L HN 0.189 nan 8.230 nan 0.000 0.453 141 Y N 4.295 124.594 120.300 -0.001 0.000 2.531 141 Y HA 0.214 4.764 4.550 -0.000 0.000 0.347 141 Y C 0.329 176.222 175.900 -0.013 0.000 1.024 141 Y CA -0.409 57.685 58.100 -0.009 0.000 1.306 141 Y CB 0.123 38.585 38.460 0.003 0.000 1.149 141 Y HN 0.570 nan 8.280 nan 0.000 0.527 142 Q N 4.777 124.623 119.800 0.076 0.000 2.421 142 Q HA 0.470 4.810 4.340 -0.000 0.000 0.242 142 Q C -0.817 175.177 176.000 -0.010 0.000 1.024 142 Q CA -0.104 55.715 55.803 0.026 0.000 0.891 142 Q CB 1.024 29.761 28.738 -0.002 0.000 1.222 142 Q HN 0.549 nan 8.270 nan 0.000 0.483 143 I N 3.950 124.527 120.570 0.012 0.000 2.354 143 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 143 I C -0.135 175.973 176.117 -0.015 0.000 0.989 143 I CA -0.728 60.570 61.300 -0.003 0.000 1.188 143 I CB 1.056 39.078 38.000 0.036 0.000 1.342 143 I HN 0.591 nan 8.210 nan 0.000 0.457 144 R N 4.411 124.890 120.500 -0.035 0.000 2.728 144 R HA 0.537 4.877 4.340 -0.000 0.000 0.274 144 R C -3.284 172.986 176.300 -0.051 0.000 1.032 144 R CA -1.798 54.279 56.100 -0.039 0.000 0.866 144 R CB 0.436 30.706 30.300 -0.049 0.000 1.263 144 R HN 0.097 nan 8.270 nan 0.000 0.475 145 P HA 0.218 nan 4.420 nan 0.000 0.266 145 P C -1.089 176.156 177.300 -0.091 0.000 1.195 145 P CA 0.085 63.161 63.100 -0.041 0.000 0.768 145 P CB 1.033 32.718 31.700 -0.024 0.000 0.838 146 A N 2.116 124.875 122.820 -0.101 0.000 2.564 146 A HA 0.729 5.049 4.320 -0.000 0.000 0.288 146 A C -1.045 176.459 177.584 -0.133 0.000 1.164 146 A CA -0.689 51.183 52.037 -0.276 0.000 0.712 146 A CB 0.249 18.922 19.000 -0.544 0.000 1.303 146 A HN 0.361 nan 8.150 nan 0.000 0.418 147 F N -0.394 119.546 119.950 -0.017 0.000 2.866 147 F HA -0.094 4.433 4.527 -0.000 0.000 0.254 147 F C 1.568 177.361 175.800 -0.012 0.000 1.009 147 F CA 1.758 59.749 58.000 -0.014 0.000 0.907 147 F CB -1.569 37.422 39.000 -0.015 0.000 0.859 147 F HN 2.118 nan 8.300 nan 0.000 0.842 148 G N -0.884 107.965 108.800 0.082 0.000 2.160 148 G HA2 0.193 4.153 3.960 -0.000 0.000 0.251 148 G HA3 0.193 4.153 3.960 -0.000 0.000 0.251 148 G C 1.254 176.179 174.900 0.042 0.000 1.008 148 G CA 0.915 46.048 45.100 0.055 0.000 0.724 148 G HN 2.450 nan 8.290 nan 0.000 0.514 149 G N -1.372 107.449 108.800 0.034 0.000 2.171 149 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.238 149 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.238 149 G C 0.642 175.568 174.900 0.043 0.000 1.039 149 G CA 0.852 45.967 45.100 0.026 0.000 0.759 149 G HN 0.792 nan 8.290 nan 0.000 0.501 150 N N -0.889 117.857 118.700 0.077 0.000 2.432 150 N HA 0.362 5.102 4.740 -0.000 0.000 0.174 150 N C 0.381 175.937 175.510 0.076 0.000 1.037 150 N CA 0.737 53.836 53.050 0.081 0.000 0.892 150 N CB 0.295 38.850 38.487 0.113 0.000 1.049 150 N HN 0.547 nan 8.380 nan 0.000 0.442 151 I N -0.741 119.886 120.570 0.095 0.000 2.908 151 I HA 0.199 4.368 4.170 -0.000 0.000 0.300 151 I C -1.404 174.752 176.117 0.065 0.000 1.385 151 I CA -0.706 60.649 61.300 0.091 0.000 1.004 151 I CB 2.246 40.334 38.000 0.147 0.000 1.309 151 I HN -0.396 nan 8.210 nan 0.000 0.449 152 V N 5.600 125.540 119.914 0.043 0.000 2.334 152 V HA 0.794 4.913 4.120 -0.000 0.000 0.267 152 V C 0.384 176.488 176.094 0.016 0.000 1.040 152 V CA -0.271 62.041 62.300 0.019 0.000 0.866 152 V CB 0.574 32.406 31.823 0.015 0.000 1.019 152 V HN 0.798 nan 8.190 nan 0.000 0.468 153 A N 4.293 127.109 122.820 -0.007 0.000 2.261 153 A HA 0.911 5.231 4.320 -0.000 0.000 0.323 153 A C 0.094 177.637 177.584 -0.068 0.000 1.107 153 A CA -0.529 51.498 52.037 -0.017 0.000 0.883 153 A CB 1.273 20.266 19.000 -0.012 0.000 1.251 153 A HN 0.622 nan 8.150 nan 0.000 0.502 154 T N 0.962 115.450 114.554 -0.110 0.000 2.881 154 T HA 0.517 4.867 4.350 -0.000 0.000 0.291 154 T C -0.790 173.787 174.700 -0.204 0.000 0.990 154 T CA 0.053 62.043 62.100 -0.183 0.000 0.976 154 T CB 0.539 69.199 68.868 -0.347 0.000 0.970 154 T HN 0.377 nan 8.240 nan 0.000 0.438 155 I N 3.757 124.230 120.570 -0.162 0.000 2.385 155 I HA 0.580 4.750 4.170 -0.000 0.000 0.294 155 I C 0.111 176.136 176.117 -0.154 0.000 0.988 155 I CA -0.655 60.553 61.300 -0.153 0.000 1.265 155 I CB 1.580 39.513 38.000 -0.112 0.000 1.388 155 I HN 0.459 nan 8.210 nan 0.000 0.480 156 V N 2.948 122.748 119.914 -0.191 0.000 2.962 156 V HA 0.655 4.775 4.120 -0.000 0.000 0.313 156 V C -0.854 175.138 176.094 -0.170 0.000 1.099 156 V CA -0.710 61.497 62.300 -0.156 0.000 0.971 156 V CB 2.312 34.021 31.823 -0.189 0.000 1.028 156 V HN 0.693 nan 8.190 nan 0.000 0.430 157 N N 3.723 122.350 118.700 -0.121 0.000 2.800 157 N HA 0.362 5.102 4.740 -0.000 0.000 0.240 157 N C -2.271 173.129 175.510 -0.183 0.000 1.096 157 N CA -1.052 51.915 53.050 -0.139 0.000 0.877 157 N CB 1.891 40.349 38.487 -0.048 0.000 1.138 157 N HN 0.532 nan 8.380 nan 0.000 0.509 158 P HA -0.123 nan 4.420 nan 0.000 0.216 158 P C 0.807 177.907 177.300 -0.334 0.000 1.153 158 P CA 1.555 64.336 63.100 -0.533 0.000 0.858 158 P CB 0.715 31.796 31.700 -1.030 0.000 0.789 159 E N -3.432 116.607 120.200 -0.268 0.000 2.306 159 E HA 0.049 4.399 4.350 -0.000 0.000 0.201 159 E C 0.275 176.886 176.600 0.018 0.000 0.874 159 E CA -0.110 56.233 56.400 -0.095 0.000 0.972 159 E CB 0.008 29.656 29.700 -0.086 0.000 0.957 159 E HN 0.387 nan 8.360 nan 0.000 0.492 160 H N 1.209 120.258 119.070 -0.035 0.000 2.964 160 H HA 0.140 4.696 4.556 -0.000 0.000 0.328 160 H C -0.142 175.176 175.328 -0.017 0.000 1.030 160 H CA -0.200 55.836 56.048 -0.021 0.000 1.445 160 H CB 0.486 30.232 29.762 -0.026 0.000 1.449 160 H HN -0.198 nan 8.280 nan 0.000 0.581 161 R N 3.645 124.213 120.500 0.112 0.000 2.686 161 R HA 0.331 4.671 4.340 -0.000 0.000 0.286 161 R C -2.648 173.656 176.300 0.007 0.000 0.969 161 R CA -2.366 53.759 56.100 0.041 0.000 0.898 161 R CB 1.349 31.665 30.300 0.026 0.000 1.183 161 R HN 0.510 nan 8.270 nan 0.000 0.456 162 P HA 0.230 nan 4.420 nan 0.000 0.276 162 P C -0.451 176.852 177.300 0.006 0.000 1.252 162 P CA -0.576 62.498 63.100 -0.042 0.000 0.802 162 P CB 0.708 32.328 31.700 -0.132 0.000 1.035 166 T N -1.022 113.539 114.554 0.011 0.000 2.944 166 T HA 0.844 5.194 4.350 -0.000 0.000 0.284 166 T C -0.399 174.305 174.700 0.006 0.000 1.010 166 T CA -0.673 61.434 62.100 0.011 0.000 1.025 166 T CB 1.552 70.417 68.868 -0.004 0.000 1.079 166 T HN 1.505 nan 8.240 nan 0.000 0.516 167 V N 1.525 121.443 119.914 0.007 0.000 2.851 167 V HA 0.500 4.620 4.120 -0.000 0.000 0.307 167 V C -0.171 175.922 176.094 -0.002 0.000 1.129 167 V CA -1.225 61.076 62.300 0.003 0.000 0.932 167 V CB 2.250 34.077 31.823 0.007 0.000 1.024 167 V HN 0.883 nan 8.190 nan 0.000 0.426 168 R N 1.738 122.234 120.500 -0.006 0.000 2.641 168 R HA 0.256 4.596 4.340 -0.000 0.000 0.269 168 R C 0.282 176.578 176.300 -0.007 0.000 1.074 168 R CA -0.407 55.688 56.100 -0.009 0.000 1.133 168 R CB 0.804 31.098 30.300 -0.011 0.000 1.029 168 R HN 0.922 nan 8.270 nan 0.000 0.488 169 E N -0.072 120.122 120.200 -0.009 0.000 2.413 169 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 169 E C 0.560 177.156 176.600 -0.007 0.000 1.015 169 E CA 0.937 57.331 56.400 -0.010 0.000 0.916 169 E CB 0.250 29.944 29.700 -0.011 0.000 0.947 169 E HN 0.733 nan 8.360 nan 0.000 0.440 170 G N 2.323 111.119 108.800 -0.006 0.000 2.176 170 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 170 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 170 G C 0.207 175.106 174.900 -0.001 0.000 0.979 170 G CA 0.149 45.248 45.100 -0.003 0.000 0.641 170 G HN 0.479 nan 8.290 nan 0.000 0.530 174 K N 1.249 121.677 120.400 0.047 0.000 2.182 174 K HA 0.561 4.881 4.320 -0.000 0.000 0.262 174 K C -1.196 175.503 176.600 0.165 0.000 0.957 174 K CA -0.653 55.694 56.287 0.099 0.000 0.842 174 K CB 2.196 34.739 32.500 0.071 0.000 1.099 174 K HN 0.715 nan 8.250 nan 0.000 0.438 175 E N 3.967 124.314 120.200 0.244 0.000 2.343 175 E HA 0.167 4.517 4.350 -0.000 0.000 0.288 175 E C -0.714 175.907 176.600 0.036 0.000 0.907 175 E CA -0.795 55.676 56.400 0.119 0.000 0.792 175 E CB 1.240 30.973 29.700 0.055 0.000 1.275 175 E HN 0.785 nan 8.360 nan 0.000 0.402 176 I N 1.595 122.021 120.570 -0.240 0.000 3.004 176 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 176 I C 0.372 176.351 176.117 -0.230 0.000 1.144 176 I CA -0.675 60.310 61.300 -0.524 0.000 1.353 176 I CB 1.153 38.758 38.000 -0.658 0.000 1.417 176 I HN 0.400 nan 8.210 nan 0.000 0.602 177 V N 2.938 122.719 119.914 -0.221 0.000 2.379 177 V HA 0.011 4.131 4.120 -0.000 0.000 0.243 177 V C 0.932 177.001 176.094 -0.042 0.000 1.035 177 V CA 1.677 63.914 62.300 -0.106 0.000 1.035 177 V CB 0.017 31.759 31.823 -0.135 0.000 0.673 177 V HN 0.958 nan 8.190 nan 0.000 0.457 178 S N -1.926 113.749 115.700 -0.041 0.000 2.604 178 S HA 0.296 4.766 4.470 -0.000 0.000 0.296 178 S C -2.763 171.835 174.600 -0.004 0.000 1.097 178 S CA -0.564 57.636 58.200 -0.001 0.000 0.883 178 S CB 1.642 64.881 63.200 0.065 0.000 1.081 178 S HN 0.046 nan 8.310 nan 0.000 0.448 179 P HA 0.107 nan 4.420 nan 0.000 0.226 179 P C 0.746 178.050 177.300 0.007 0.000 1.146 179 P CA 1.207 64.291 63.100 -0.026 0.000 0.773 179 P CB 0.085 31.767 31.700 -0.030 0.000 0.772 180 A N -2.930 119.904 122.820 0.024 0.000 2.430 180 A HA 0.114 4.434 4.320 -0.000 0.000 0.243 180 A C 0.281 177.880 177.584 0.026 0.000 1.254 180 A CA -0.406 51.639 52.037 0.014 0.000 0.914 180 A CB -0.979 18.015 19.000 -0.009 0.000 0.998 180 A HN 0.058 nan 8.150 nan 0.000 0.515 181 Y N 2.435 122.710 120.300 -0.042 0.000 2.712 181 Y HA 0.124 4.674 4.550 -0.000 0.000 0.333 181 Y C 0.699 176.582 175.900 -0.029 0.000 1.225 181 Y CA 0.734 58.814 58.100 -0.034 0.000 1.499 181 Y CB 0.493 38.931 38.460 -0.036 0.000 1.288 181 Y HN 0.512 nan 8.280 nan 0.000 0.575 182 Q N 4.245 123.860 119.800 -0.309 0.000 2.274 182 Q HA 0.749 5.089 4.340 -0.000 0.000 0.260 182 Q C -0.552 175.421 176.000 -0.044 0.000 0.974 182 Q CA -0.979 54.745 55.803 -0.132 0.000 0.876 182 Q CB 2.180 30.818 28.738 -0.166 0.000 1.297 182 Q HN 0.844 nan 8.270 nan 0.000 0.446 183 G N 0.892 109.706 108.800 0.024 0.000 2.733 183 G HA2 0.272 4.232 3.960 -0.000 0.000 0.297 183 G HA3 0.272 4.232 3.960 -0.000 0.000 0.297 183 G C -1.573 173.318 174.900 -0.016 0.000 1.422 183 G CA -0.740 44.382 45.100 0.037 0.000 0.942 183 G HN 0.634 nan 8.290 nan 0.000 0.510 184 E N 0.658 120.834 120.200 -0.040 0.000 2.328 184 E HA 0.283 4.633 4.350 -0.000 0.000 0.265 184 E C -0.329 176.206 176.600 -0.108 0.000 1.057 184 E CA -0.130 56.225 56.400 -0.075 0.000 0.916 184 E CB 0.726 30.376 29.700 -0.083 0.000 0.993 184 E HN 0.137 nan 8.360 nan 0.000 0.446 185 V N 7.401 127.253 119.914 -0.104 0.000 2.333 185 V HA 0.256 4.375 4.120 -0.000 0.000 0.274 185 V C 0.035 176.025 176.094 -0.174 0.000 1.028 185 V CA -0.447 61.780 62.300 -0.122 0.000 0.851 185 V CB 0.803 32.579 31.823 -0.078 0.000 1.000 185 V HN 0.566 nan 8.190 nan 0.000 0.456 186 I N 5.764 126.177 120.570 -0.261 0.000 2.312 186 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 186 I C 0.499 176.367 176.117 -0.415 0.000 1.008 186 I CA -0.335 60.743 61.300 -0.369 0.000 1.226 186 I CB 1.021 38.705 38.000 -0.528 0.000 1.371 186 I HN 0.422 nan 8.210 nan 0.000 0.468 187 R N 5.646 125.950 120.500 -0.328 0.000 2.235 187 R HA 0.318 4.658 4.340 -0.000 0.000 0.338 187 R C -0.382 175.736 176.300 -0.305 0.000 1.087 187 R CA -0.579 55.356 56.100 -0.275 0.000 0.948 187 R CB 0.283 30.494 30.300 -0.147 0.000 1.099 187 R HN 0.525 nan 8.270 nan 0.000 0.483 188 H N 0.949 119.791 119.070 -0.380 0.000 2.551 188 H HA -0.020 4.536 4.556 -0.000 0.000 0.358 188 H C -0.257 175.012 175.328 -0.097 0.000 1.151 188 H CA -0.055 55.807 56.048 -0.310 0.000 1.374 188 H CB 1.172 30.460 29.762 -0.790 0.000 1.473 188 H HN 0.440 nan 8.280 nan 0.000 0.574 189 D N 2.378 122.910 120.400 0.220 0.000 2.348 189 D HA -0.011 4.629 4.640 -0.000 0.000 0.259 189 D C 1.002 177.494 176.300 0.319 0.000 1.296 189 D CA -0.023 54.102 54.000 0.210 0.000 0.931 189 D CB 0.421 41.330 40.800 0.182 0.000 1.067 189 D HN 0.198 nan 8.370 nan 0.000 0.503 190 V N 4.759 124.831 119.914 0.263 0.000 2.380 190 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 190 V C 2.243 178.494 176.094 0.261 0.000 1.063 190 V CA 1.825 64.316 62.300 0.319 0.000 1.055 190 V CB -0.411 31.544 31.823 0.222 0.000 0.657 190 V HN 0.605 nan 8.190 nan 0.000 0.455 191 K N 0.160 120.664 120.400 0.174 0.000 2.218 191 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 191 K C 1.897 178.555 176.600 0.097 0.000 1.046 191 K CA 1.350 57.704 56.287 0.111 0.000 0.933 191 K CB -0.215 32.330 32.500 0.075 0.000 0.728 191 K HN 0.502 nan 8.250 nan 0.000 0.454 192 K N -0.757 119.727 120.400 0.139 0.000 2.459 192 K HA -0.027 4.293 4.320 -0.000 0.000 0.193 192 K C 0.755 177.231 176.600 -0.206 0.000 1.030 192 K CA 0.794 57.066 56.287 -0.025 0.000 1.026 192 K CB 0.273 32.743 32.500 -0.051 0.000 0.809 192 K HN 0.219 nan 8.250 nan 0.000 0.504 193 Y N -0.824 119.510 120.300 0.057 0.000 2.652 193 Y HA 0.134 4.684 4.550 -0.000 0.000 0.274 193 Y C 0.870 176.727 175.900 -0.071 0.000 1.148 193 Y CA -0.452 57.644 58.100 -0.008 0.000 1.219 193 Y CB 0.610 39.084 38.460 0.024 0.000 1.337 193 Y HN -0.257 nan 8.280 nan 0.000 0.490 194 V N 0.989 120.973 119.914 0.116 0.000 2.904 194 V HA 0.723 4.843 4.120 -0.000 0.000 0.305 194 V C -0.163 175.937 176.094 0.010 0.000 1.067 194 V CA -0.529 61.785 62.300 0.023 0.000 1.044 194 V CB 1.266 33.104 31.823 0.025 0.000 1.050 194 V HN 0.154 nan 8.190 nan 0.000 0.475 195 A N 3.366 126.181 122.820 -0.009 0.000 2.355 195 A HA 0.588 4.908 4.320 -0.000 0.000 0.324 195 A C -0.382 177.203 177.584 0.002 0.000 1.117 195 A CA -0.743 51.290 52.037 -0.007 0.000 0.785 195 A CB 0.901 19.891 19.000 -0.017 0.000 1.254 195 A HN 0.826 nan 8.150 nan 0.000 0.453 196 D N 0.649 121.051 120.400 0.004 0.000 2.364 196 D HA 0.136 4.776 4.640 -0.000 0.000 0.236 196 D C 1.310 177.620 176.300 0.017 0.000 1.221 196 D CA 0.863 54.866 54.000 0.005 0.000 0.891 196 D CB 0.936 41.734 40.800 -0.003 0.000 1.190 196 D HN 0.562 nan 8.370 nan 0.000 0.449 197 T N -0.455 114.103 114.554 0.007 0.000 2.706 197 T HA -0.140 4.210 4.350 -0.000 0.000 0.255 197 T C 0.485 175.229 174.700 0.073 0.000 1.048 197 T CA 0.786 62.910 62.100 0.041 0.000 1.153 197 T CB -0.336 68.481 68.868 -0.085 0.000 0.865 197 T HN 0.657 nan 8.240 nan 0.000 0.414 198 D N 1.201 121.586 120.400 -0.025 0.000 2.904 198 D HA -0.190 4.450 4.640 -0.000 0.000 0.231 198 D C -0.727 175.630 176.300 0.095 0.000 1.185 198 D CA 0.640 54.640 54.000 0.001 0.000 0.783 198 D CB -1.789 39.025 40.800 0.024 0.000 0.961 198 D HN 0.799 nan 8.370 nan 0.000 0.409 199 Y N -1.246 119.047 120.300 -0.012 0.000 2.558 199 Y HA 0.613 5.163 4.550 -0.000 0.000 0.333 199 Y C -1.714 174.182 175.900 -0.008 0.000 1.125 199 Y CA -1.142 56.952 58.100 -0.011 0.000 1.039 199 Y CB 1.157 39.609 38.460 -0.014 0.000 1.331 199 Y HN 0.265 nan 8.280 nan 0.000 0.456 200 V N 3.558 123.543 119.914 0.118 0.000 2.668 200 V HA 0.688 4.808 4.120 -0.000 0.000 0.304 200 V C -1.694 174.476 176.094 0.126 0.000 1.071 200 V CA -0.685 61.633 62.300 0.030 0.000 0.894 200 V CB 1.670 33.474 31.823 -0.032 0.000 1.008 200 V HN 0.897 nan 8.190 nan 0.000 0.425 201 V N 7.287 127.280 119.914 0.132 0.000 2.455 201 V HA 0.470 4.590 4.120 -0.000 0.000 0.273 201 V C 0.363 176.493 176.094 0.061 0.000 1.045 201 V CA -0.133 62.233 62.300 0.110 0.000 0.976 201 V CB 0.899 32.790 31.823 0.113 0.000 0.993 201 V HN 0.961 nan 8.190 nan 0.000 0.475 202 K N 3.381 123.814 120.400 0.055 0.000 2.340 202 K HA 0.786 5.106 4.320 -0.000 0.000 0.244 202 K C -1.448 175.179 176.600 0.045 0.000 0.973 202 K CA -0.876 55.433 56.287 0.036 0.000 0.828 202 K CB 2.667 35.182 32.500 0.024 0.000 1.226 202 K HN 0.368 nan 8.250 nan 0.000 0.437 203 V N 3.437 123.369 119.914 0.030 0.000 2.350 203 V HA 0.265 4.385 4.120 -0.000 0.000 0.285 203 V C -0.269 175.826 176.094 0.002 0.000 1.014 203 V CA -0.941 61.384 62.300 0.042 0.000 0.831 203 V CB 0.947 32.792 31.823 0.037 0.000 1.000 203 V HN 0.616 nan 8.190 nan 0.000 0.433 204 I N 3.443 123.993 120.570 -0.033 0.000 2.471 204 I HA 0.142 4.312 4.170 -0.000 0.000 0.286 204 I C 1.615 177.639 176.117 -0.156 0.000 1.079 204 I CA 0.510 61.680 61.300 -0.216 0.000 1.398 204 I CB 0.641 38.221 38.000 -0.700 0.000 1.403 204 I HN 0.822 nan 8.210 nan 0.000 0.530 205 E N 7.145 127.279 120.200 -0.110 0.000 2.051 205 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 205 E C 1.916 178.490 176.600 -0.044 0.000 0.991 205 E CA 1.386 57.754 56.400 -0.054 0.000 0.799 205 E CB 0.153 29.828 29.700 -0.041 0.000 0.748 205 E HN 0.639 nan 8.360 nan 0.000 0.449 206 R N -0.625 119.822 120.500 -0.089 0.000 2.285 206 R HA -0.100 4.240 4.340 -0.000 0.000 0.213 206 R C 1.355 177.685 176.300 0.049 0.000 1.068 206 R CA 1.434 57.513 56.100 -0.035 0.000 1.004 206 R CB -0.645 29.627 30.300 -0.047 0.000 0.873 206 R HN 0.417 nan 8.270 nan 0.000 0.467 207 H N -0.458 118.613 119.070 0.001 0.000 2.546 207 H HA 0.052 4.608 4.556 -0.000 0.000 0.277 207 H C 1.037 176.366 175.328 0.001 0.000 1.004 207 H CA 0.472 56.521 56.048 0.001 0.000 1.231 207 H CB 0.662 30.425 29.762 0.001 0.000 1.382 207 H HN 0.022 nan 8.280 nan 0.000 0.580 208 V N 0.394 120.375 119.914 0.113 0.000 3.477 208 V HA 0.035 4.155 4.120 -0.000 0.000 0.297 208 V C 0.051 176.169 176.094 0.040 0.000 1.433 208 V CA 0.237 62.574 62.300 0.062 0.000 1.052 208 V CB 0.590 32.441 31.823 0.048 0.000 0.895 208 V HN 0.266 nan 8.190 nan 0.000 0.438 209 E N 1.563 121.787 120.200 0.040 0.000 2.283 209 E HA 0.216 4.566 4.350 -0.000 0.000 0.278 209 E C 0.083 176.699 176.600 0.026 0.000 1.027 209 E CA -0.342 56.074 56.400 0.026 0.000 0.843 209 E CB 1.052 30.763 29.700 0.018 0.000 1.062 209 E HN 0.247 nan 8.360 nan 0.000 0.401 210 K N 2.124 122.535 120.400 0.018 0.000 2.489 210 K HA 0.149 4.468 4.320 -0.000 0.000 0.278 210 K C -0.203 176.407 176.600 0.015 0.000 1.000 210 K CA -0.263 56.033 56.287 0.015 0.000 1.012 210 K CB 0.603 33.109 32.500 0.010 0.000 0.903 210 K HN 0.513 nan 8.250 nan 0.000 0.485 211 A N 0.000 122.829 122.820 0.014 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.045 52.037 0.014 0.000 0.836 211 A CB 0.000 19.007 19.000 0.011 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486