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 1bc0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALRGTVTDFS GFDGRADAEV LRKAMKGLGT DEDSILNLLT ARSNAQRQQI DATA SEQUENCE AEEFKTLFGR DLVNDMKSEL TGKFEKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTDEKVLTEI IASRTPEELR AIKQAYEEEY GSNLEDDVVG DTSGYYQRML DATA SEQUENCE VVLLQANRDP DTAIDDAQVE LDAQALFQAG ELKAGTDEEK FITILGTRSV DATA SEQUENCE SHLRRVFDKY MTISGFQIEE TIDRETSGNL ENLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVI VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TSGDYKKALL LLCGGEDD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.635 177.584 0.085 0.000 1.274 2 A CA 0.000 52.074 52.037 0.061 0.000 0.836 2 A CB 0.000 19.035 19.000 0.059 0.000 0.831 3 L N 1.173 122.447 121.223 0.084 0.000 2.475 3 L HA 0.616 4.955 4.340 -0.002 0.000 0.253 3 L C 0.584 177.521 176.870 0.112 0.000 1.198 3 L CA 0.436 55.342 54.840 0.109 0.000 0.814 3 L CB -0.105 42.010 42.059 0.094 0.000 1.134 3 L HN 0.375 nan 8.230 nan 0.000 0.478 4 R N -0.327 120.268 120.500 0.159 0.000 2.515 4 R HA 0.502 4.841 4.340 -0.002 0.000 0.278 4 R C -0.470 175.935 176.300 0.174 0.000 1.107 4 R CA -0.442 55.737 56.100 0.132 0.000 0.945 4 R CB 1.966 32.321 30.300 0.092 0.000 1.219 4 R HN 0.856 nan 8.270 nan 0.000 0.434 5 G N -0.290 108.568 108.800 0.097 0.000 2.535 5 G HA2 0.286 4.245 3.960 -0.002 0.000 0.303 5 G HA3 0.286 4.245 3.960 -0.002 0.000 0.303 5 G C 0.845 175.797 174.900 0.086 0.000 1.237 5 G CA -0.121 45.036 45.100 0.095 0.000 0.986 5 G HN 0.541 nan 8.290 nan 0.000 0.494 6 T N -3.476 111.123 114.554 0.076 0.000 3.022 6 T HA 0.233 4.582 4.350 -0.002 0.000 0.250 6 T C 0.444 175.157 174.700 0.022 0.000 1.060 6 T CA 0.053 62.191 62.100 0.064 0.000 1.013 6 T CB 0.215 69.131 68.868 0.081 0.000 0.982 6 T HN 0.209 nan 8.240 nan 0.000 0.508 7 V N 2.384 122.302 119.914 0.008 0.000 2.435 7 V HA 0.599 4.718 4.120 -0.002 0.000 0.290 7 V C -0.024 176.064 176.094 -0.009 0.000 1.030 7 V CA -0.508 61.787 62.300 -0.008 0.000 0.881 7 V CB 1.529 33.337 31.823 -0.026 0.000 0.983 7 V HN 0.452 nan 8.190 nan 0.000 0.445 8 T N 1.962 116.514 114.554 -0.004 0.000 2.858 8 T HA 0.378 4.727 4.350 -0.002 0.000 0.285 8 T C -0.936 173.765 174.700 0.001 0.000 1.052 8 T CA -0.703 61.395 62.100 -0.004 0.000 1.009 8 T CB 1.465 70.334 68.868 0.001 0.000 1.241 8 T HN 0.574 nan 8.240 nan 0.000 0.542 9 D N 1.069 121.464 120.400 -0.008 0.000 2.424 9 D HA 0.239 4.878 4.640 -0.002 0.000 0.244 9 D C -0.540 175.799 176.300 0.065 0.000 1.134 9 D CA -0.045 53.943 54.000 -0.020 0.000 0.881 9 D CB 0.241 41.014 40.800 -0.045 0.000 1.191 9 D HN 0.241 nan 8.370 nan 0.000 0.445 10 F N 1.731 121.620 119.950 -0.103 0.000 2.429 10 F HA 0.088 4.614 4.527 -0.002 0.000 0.348 10 F C 1.562 177.381 175.800 0.033 0.000 1.109 10 F CA -0.778 57.209 58.000 -0.021 0.000 1.232 10 F CB 0.691 39.699 39.000 0.013 0.000 1.157 10 F HN 0.263 nan 8.300 nan 0.000 0.564 11 S N 2.786 118.103 115.700 -0.638 0.000 2.357 11 S HA 0.010 4.479 4.470 -0.002 0.000 0.221 11 S C 1.590 175.793 174.600 -0.662 0.000 1.031 11 S CA 0.722 58.600 58.200 -0.536 0.000 0.982 11 S CB -0.846 62.173 63.200 -0.301 0.000 0.853 11 S HN 0.837 nan 8.310 nan 0.000 0.458 12 G N 1.155 109.240 108.800 -1.193 0.000 3.882 12 G HA2 0.401 4.360 3.960 -0.002 0.000 0.283 12 G HA3 0.401 4.360 3.960 -0.002 0.000 0.283 12 G C -0.393 174.328 174.900 -0.298 0.000 1.283 12 G CA -0.710 44.060 45.100 -0.551 0.000 1.402 12 G HN 0.319 nan 8.290 nan 0.000 0.618 13 F N 1.720 121.450 119.950 -0.366 0.000 2.578 13 F HA 0.305 4.831 4.527 -0.002 0.000 0.381 13 F C -0.118 175.709 175.800 0.044 0.000 1.069 13 F CA -0.797 57.216 58.000 0.021 0.000 1.231 13 F CB 1.125 40.162 39.000 0.062 0.000 1.086 13 F HN 0.132 nan 8.300 nan 0.000 0.564 14 D N 4.558 124.598 120.400 -0.600 0.000 2.330 14 D HA 0.209 4.848 4.640 -0.002 0.000 0.249 14 D C 1.012 176.817 176.300 -0.826 0.000 1.306 14 D CA 0.056 53.725 54.000 -0.551 0.000 0.956 14 D CB 1.085 41.767 40.800 -0.196 0.000 1.261 14 D HN 0.720 nan 8.370 nan 0.000 0.544 15 G N 2.459 110.538 108.800 -1.202 0.000 2.475 15 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.220 15 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.220 15 G C 1.482 176.260 174.900 -0.204 0.000 1.125 15 G CA 0.632 45.326 45.100 -0.676 0.000 0.755 15 G HN 0.431 nan 8.290 nan 0.000 0.565 16 R N 0.247 120.640 120.500 -0.179 0.000 2.075 16 R HA 0.110 4.449 4.340 -0.002 0.000 0.232 16 R C 2.972 179.256 176.300 -0.026 0.000 1.126 16 R CA 1.303 57.358 56.100 -0.076 0.000 0.963 16 R CB -0.328 29.919 30.300 -0.089 0.000 0.858 16 R HN 0.290 nan 8.270 nan 0.000 0.435 17 A N 1.118 123.904 122.820 -0.056 0.000 1.877 17 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 17 A C 1.621 179.233 177.584 0.047 0.000 1.186 17 A CA 1.952 53.989 52.037 -0.000 0.000 0.620 17 A CB -0.576 18.417 19.000 -0.010 0.000 0.822 17 A HN 0.339 nan 8.150 nan 0.000 0.443 18 D N 0.104 120.524 120.400 0.033 0.000 2.123 18 D HA -0.081 4.558 4.640 -0.002 0.000 0.196 18 D C 2.228 178.625 176.300 0.162 0.000 0.992 18 D CA 1.571 55.630 54.000 0.099 0.000 0.833 18 D CB -0.492 40.394 40.800 0.144 0.000 0.954 18 D HN 0.431 nan 8.370 nan 0.000 0.455 19 A N 0.965 123.912 122.820 0.211 0.000 1.933 19 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 19 A C 2.086 179.948 177.584 0.464 0.000 1.175 19 A CA 1.612 53.903 52.037 0.424 0.000 0.628 19 A CB -0.550 18.725 19.000 0.459 0.000 0.814 19 A HN 0.222 nan 8.150 nan 0.000 0.444 20 E N -0.456 119.934 120.200 0.316 0.000 2.077 20 E HA -0.132 4.218 4.350 -0.002 0.000 0.193 20 E C 1.961 178.661 176.600 0.167 0.000 0.989 20 E CA 1.313 57.880 56.400 0.279 0.000 0.800 20 E CB -0.288 29.525 29.700 0.188 0.000 0.746 20 E HN 0.386 nan 8.360 nan 0.000 0.452 21 V N 1.449 121.444 119.914 0.135 0.000 2.332 21 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 21 V C 2.256 178.404 176.094 0.091 0.000 1.055 21 V CA 1.512 63.865 62.300 0.089 0.000 1.038 21 V CB -0.425 31.441 31.823 0.071 0.000 0.651 21 V HN 0.285 nan 8.190 nan 0.000 0.450 22 L N -1.014 120.290 121.223 0.136 0.000 2.093 22 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 22 L C 2.823 179.779 176.870 0.144 0.000 1.085 22 L CA 1.217 56.123 54.840 0.110 0.000 0.755 22 L CB -0.614 41.482 42.059 0.063 0.000 0.904 22 L HN 0.209 nan 8.230 nan 0.000 0.435 23 R N 0.589 121.210 120.500 0.200 0.000 2.073 23 R HA -0.131 4.208 4.340 -0.002 0.000 0.234 23 R C 2.279 178.544 176.300 -0.060 0.000 1.134 23 R CA 1.237 57.323 56.100 -0.022 0.000 0.952 23 R CB -0.159 29.813 30.300 -0.547 0.000 0.850 23 R HN 0.236 nan 8.270 nan 0.000 0.433 24 K N 0.393 120.775 120.400 -0.031 0.000 2.063 24 K HA -0.085 4.234 4.320 -0.002 0.000 0.208 24 K C 1.942 178.539 176.600 -0.005 0.000 1.048 24 K CA 1.496 57.771 56.287 -0.021 0.000 0.928 24 K CB -0.762 31.740 32.500 0.003 0.000 0.713 24 K HN 0.186 nan 8.250 nan 0.000 0.442 25 A N 0.475 123.303 122.820 0.014 0.000 2.125 25 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 25 A C 1.975 179.567 177.584 0.014 0.000 1.156 25 A CA 1.457 53.505 52.037 0.017 0.000 0.671 25 A CB -0.346 18.670 19.000 0.027 0.000 0.794 25 A HN 0.293 nan 8.150 nan 0.000 0.459 26 M N -1.745 117.861 119.600 0.009 0.000 2.393 26 M HA 0.148 4.627 4.480 -0.002 0.000 0.270 26 M C 0.647 176.943 176.300 -0.006 0.000 1.127 26 M CA -0.042 55.263 55.300 0.009 0.000 1.104 26 M CB 0.409 33.022 32.600 0.021 0.000 1.523 26 M HN 0.010 nan 8.290 nan 0.000 0.546 27 K N 2.436 122.819 120.400 -0.027 0.000 2.448 27 K HA 0.271 4.590 4.320 -0.002 0.000 0.278 27 K C 0.485 177.071 176.600 -0.024 0.000 1.009 27 K CA 1.387 57.649 56.287 -0.041 0.000 0.995 27 K CB 0.185 32.643 32.500 -0.069 0.000 0.917 27 K HN 0.382 nan 8.250 nan 0.000 0.481 28 G N 2.425 111.213 108.800 -0.021 0.000 2.584 28 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.229 28 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.229 28 G C -0.908 173.988 174.900 -0.007 0.000 1.320 28 G CA -0.590 44.503 45.100 -0.013 0.000 0.891 28 G HN 0.509 nan 8.290 nan 0.000 0.573 29 L N 2.426 123.645 121.223 -0.005 0.000 2.410 29 L HA 0.539 4.879 4.340 -0.002 0.000 0.273 29 L C 1.614 178.483 176.870 -0.002 0.000 1.152 29 L CA 2.125 56.964 54.840 -0.003 0.000 0.855 29 L CB -0.155 41.903 42.059 -0.003 0.000 1.129 29 L HN 2.606 nan 8.230 nan 0.000 0.463 30 G N 3.900 112.700 108.800 0.000 0.000 2.760 30 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.246 30 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.246 30 G C -0.485 174.418 174.900 0.006 0.000 1.359 30 G CA -0.362 44.739 45.100 0.002 0.000 0.861 30 G HN 0.736 nan 8.290 nan 0.000 0.541 31 T N -0.414 114.145 114.554 0.009 0.000 2.916 31 T HA 0.531 4.880 4.350 -0.002 0.000 0.305 31 T C -1.037 173.671 174.700 0.014 0.000 1.119 31 T CA -0.169 61.942 62.100 0.018 0.000 1.008 31 T CB 2.128 71.018 68.868 0.036 0.000 1.129 31 T HN 0.742 nan 8.240 nan 0.000 0.480 32 D N 1.242 121.653 120.400 0.019 0.000 2.781 32 D HA 0.278 4.917 4.640 -0.002 0.000 0.254 32 D C 0.991 177.308 176.300 0.028 0.000 1.213 32 D CA -0.476 53.531 54.000 0.012 0.000 0.994 32 D CB 0.378 41.185 40.800 0.011 0.000 1.019 32 D HN 0.438 nan 8.370 nan 0.000 0.514 33 E N 0.182 120.398 120.200 0.027 0.000 2.147 33 E HA -0.225 4.124 4.350 -0.002 0.000 0.199 33 E C 1.153 177.779 176.600 0.042 0.000 1.005 33 E CA 1.401 57.843 56.400 0.069 0.000 0.810 33 E CB 0.059 29.686 29.700 -0.121 0.000 0.736 33 E HN 0.450 nan 8.360 nan 0.000 0.460 34 D N -0.819 119.564 120.400 -0.029 0.000 2.123 34 D HA -0.141 4.498 4.640 -0.002 0.000 0.196 34 D C 1.906 178.217 176.300 0.018 0.000 0.992 34 D CA 1.406 55.392 54.000 -0.024 0.000 0.833 34 D CB -0.151 40.626 40.800 -0.038 0.000 0.954 34 D HN 0.040 nan 8.370 nan 0.000 0.455 35 S N -0.963 114.751 115.700 0.023 0.000 2.383 35 S HA -0.080 4.390 4.470 -0.002 0.000 0.227 35 S C 1.908 176.531 174.600 0.039 0.000 1.026 35 S CA 0.579 58.793 58.200 0.024 0.000 0.981 35 S CB -0.218 62.994 63.200 0.021 0.000 0.818 35 S HN 0.195 nan 8.310 nan 0.000 0.472 36 I N 1.815 122.427 120.570 0.069 0.000 2.072 36 I HA -0.226 3.943 4.170 -0.002 0.000 0.235 36 I C 2.400 178.570 176.117 0.088 0.000 1.058 36 I CA 1.542 62.886 61.300 0.074 0.000 1.320 36 I CB -0.674 37.397 38.000 0.117 0.000 1.047 36 I HN 0.379 nan 8.210 nan 0.000 0.397 37 L N 0.000 121.346 121.223 0.204 0.000 2.079 37 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 37 L C 2.039 178.952 176.870 0.071 0.000 1.081 37 L CA 1.935 56.896 54.840 0.201 0.000 0.752 37 L CB -1.220 41.064 42.059 0.374 0.000 0.896 37 L HN 0.194 nan 8.230 nan 0.000 0.433 38 N N 0.129 118.853 118.700 0.039 0.000 2.244 38 N HA -0.131 4.608 4.740 -0.002 0.000 0.183 38 N C 1.906 177.394 175.510 -0.037 0.000 1.016 38 N CA 1.749 54.795 53.050 -0.006 0.000 0.866 38 N CB -0.188 38.291 38.487 -0.012 0.000 0.980 38 N HN 0.494 nan 8.380 nan 0.000 0.430 39 L N 0.583 121.791 121.223 -0.026 0.000 2.049 39 L HA 0.042 4.381 4.340 -0.002 0.000 0.203 39 L C 2.074 178.909 176.870 -0.057 0.000 1.074 39 L CA 0.618 55.428 54.840 -0.050 0.000 0.749 39 L CB -0.118 41.932 42.059 -0.015 0.000 0.907 39 L HN 0.047 nan 8.230 nan 0.000 0.439 40 L N -0.602 120.597 121.223 -0.040 0.000 2.141 40 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 40 L C 2.317 179.145 176.870 -0.069 0.000 1.094 40 L CA 1.591 56.396 54.840 -0.059 0.000 0.763 40 L CB -0.907 41.106 42.059 -0.076 0.000 0.908 40 L HN 0.459 nan 8.230 nan 0.000 0.437 41 T N -3.520 111.001 114.554 -0.055 0.000 3.194 41 T HA 0.198 4.547 4.350 -0.002 0.000 0.251 41 T C 1.087 175.746 174.700 -0.068 0.000 1.132 41 T CA 0.542 62.607 62.100 -0.058 0.000 1.028 41 T CB 0.189 69.034 68.868 -0.038 0.000 0.976 41 T HN 0.268 nan 8.240 nan 0.000 0.535 42 A N 0.740 123.505 122.820 -0.092 0.000 2.538 42 A HA 0.493 4.812 4.320 -0.002 0.000 0.269 42 A C 0.559 178.065 177.584 -0.129 0.000 1.231 42 A CA -0.687 51.276 52.037 -0.124 0.000 0.948 42 A CB 0.360 19.241 19.000 -0.197 0.000 1.110 42 A HN 0.241 nan 8.150 nan 0.000 0.529 43 R N 0.521 120.962 120.500 -0.099 0.000 2.750 43 R HA 0.494 4.833 4.340 -0.002 0.000 0.281 43 R C -0.098 176.137 176.300 -0.108 0.000 0.972 43 R CA -0.146 55.894 56.100 -0.102 0.000 0.912 43 R CB 1.630 31.861 30.300 -0.116 0.000 1.187 43 R HN 0.383 nan 8.270 nan 0.000 0.464 44 S N 0.410 116.033 115.700 -0.129 0.000 2.600 44 S HA 0.033 4.502 4.470 -0.002 0.000 0.265 44 S C 1.093 175.619 174.600 -0.125 0.000 1.325 44 S CA -0.565 57.570 58.200 -0.108 0.000 1.002 44 S CB 1.008 64.148 63.200 -0.100 0.000 0.921 44 S HN 0.691 nan 8.310 nan 0.000 0.554 45 N N 1.122 119.763 118.700 -0.098 0.000 2.205 45 N HA -0.178 4.561 4.740 -0.002 0.000 0.186 45 N C 1.753 177.209 175.510 -0.090 0.000 1.015 45 N CA 1.484 54.477 53.050 -0.096 0.000 0.862 45 N CB -0.704 37.734 38.487 -0.083 0.000 0.986 45 N HN 0.784 nan 8.380 nan 0.000 0.429 46 A N 0.881 123.647 122.820 -0.090 0.000 1.898 46 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 46 A C 2.198 179.714 177.584 -0.113 0.000 1.181 46 A CA 1.185 53.175 52.037 -0.078 0.000 0.620 46 A CB -0.604 18.354 19.000 -0.070 0.000 0.819 46 A HN 0.463 nan 8.150 nan 0.000 0.442 47 Q N -0.660 119.001 119.800 -0.232 0.000 2.124 47 Q HA -0.143 4.196 4.340 -0.002 0.000 0.202 47 Q C 2.243 178.141 176.000 -0.170 0.000 0.977 47 Q CA 1.381 56.913 55.803 -0.451 0.000 0.850 47 Q CB -0.168 28.033 28.738 -0.895 0.000 0.901 47 Q HN 0.616 nan 8.270 nan 0.000 0.429 48 R N 0.146 120.578 120.500 -0.114 0.000 2.193 48 R HA -0.119 4.220 4.340 -0.002 0.000 0.229 48 R C 2.095 178.394 176.300 -0.002 0.000 1.110 48 R CA 0.797 56.874 56.100 -0.038 0.000 0.988 48 R CB 0.021 30.274 30.300 -0.078 0.000 0.871 48 R HN 0.263 nan 8.270 nan 0.000 0.458 49 Q N 0.625 120.421 119.800 -0.007 0.000 2.137 49 Q HA -0.096 4.243 4.340 -0.002 0.000 0.198 49 Q C 1.923 177.962 176.000 0.066 0.000 0.960 49 Q CA 1.311 57.121 55.803 0.013 0.000 0.847 49 Q CB -0.020 28.718 28.738 -0.000 0.000 0.915 49 Q HN 0.479 nan 8.270 nan 0.000 0.448 50 Q N 0.099 119.967 119.800 0.113 0.000 2.119 50 Q HA -0.019 4.321 4.340 -0.002 0.000 0.201 50 Q C 2.156 178.287 176.000 0.219 0.000 0.972 50 Q CA 0.762 56.678 55.803 0.188 0.000 0.847 50 Q CB -0.004 28.925 28.738 0.319 0.000 0.903 50 Q HN 0.337 nan 8.270 nan 0.000 0.433 51 I N 0.478 121.210 120.570 0.270 0.000 2.226 51 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 51 I C 2.344 178.566 176.117 0.174 0.000 1.100 51 I CA 0.945 62.388 61.300 0.239 0.000 1.374 51 I CB -0.329 37.810 38.000 0.231 0.000 1.057 51 I HN 0.158 nan 8.210 nan 0.000 0.413 52 A N -0.122 122.761 122.820 0.105 0.000 1.972 52 A HA -0.215 4.105 4.320 -0.002 0.000 0.219 52 A C 2.336 180.009 177.584 0.148 0.000 1.169 52 A CA 1.456 53.542 52.037 0.081 0.000 0.635 52 A CB -0.448 18.561 19.000 0.015 0.000 0.810 52 A HN 0.387 nan 8.150 nan 0.000 0.446 53 E N -0.195 120.077 120.200 0.120 0.000 2.047 53 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 53 E C 1.879 178.537 176.600 0.096 0.000 0.987 53 E CA 1.109 57.567 56.400 0.096 0.000 0.799 53 E CB -0.113 29.633 29.700 0.076 0.000 0.752 53 E HN 0.547 nan 8.360 nan 0.000 0.449 54 E N 0.172 120.436 120.200 0.105 0.000 2.077 54 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 54 E C 1.931 178.564 176.600 0.055 0.000 0.989 54 E CA 0.543 56.975 56.400 0.052 0.000 0.800 54 E CB -0.576 29.155 29.700 0.050 0.000 0.746 54 E HN 0.253 nan 8.360 nan 0.000 0.452 55 F N 1.908 121.877 119.950 0.032 0.000 2.126 55 F HA -0.205 4.321 4.527 -0.002 0.000 0.299 55 F C 2.381 178.234 175.800 0.087 0.000 1.096 55 F CA 1.635 59.717 58.000 0.137 0.000 1.255 55 F CB 0.101 39.219 39.000 0.196 0.000 0.997 55 F HN -0.095 nan 8.300 nan 0.000 0.479 56 K N -0.650 119.897 120.400 0.245 0.000 2.103 56 K HA -0.147 4.172 4.320 -0.002 0.000 0.204 56 K C 2.185 178.768 176.600 -0.028 0.000 1.052 56 K CA 1.630 57.993 56.287 0.126 0.000 0.945 56 K CB -0.311 32.268 32.500 0.132 0.000 0.722 56 K HN 0.430 nan 8.250 nan 0.000 0.443 57 T N -0.851 113.662 114.554 -0.069 0.000 2.985 57 T HA -0.016 4.333 4.350 -0.002 0.000 0.266 57 T C 1.900 176.449 174.700 -0.252 0.000 1.076 57 T CA 0.509 62.538 62.100 -0.119 0.000 1.135 57 T CB -0.036 68.781 68.868 -0.085 0.000 0.890 57 T HN 0.103 nan 8.240 nan 0.000 0.480 58 L N -1.071 119.873 121.223 -0.465 0.000 2.068 58 L HA 0.219 4.558 4.340 -0.002 0.000 0.204 58 L C 1.733 178.035 176.870 -0.947 0.000 1.076 58 L CA 1.241 55.572 54.840 -0.849 0.000 0.753 58 L CB -0.156 41.061 42.059 -1.403 0.000 0.910 58 L HN 0.298 nan 8.230 nan 0.000 0.439 59 F N -1.164 118.629 119.950 -0.262 0.000 2.682 59 F HA 0.375 4.901 4.527 -0.002 0.000 0.308 59 F C 1.559 177.261 175.800 -0.164 0.000 1.093 59 F CA 0.126 57.968 58.000 -0.263 0.000 1.244 59 F CB -0.370 38.350 39.000 -0.467 0.000 1.052 59 F HN 0.059 nan 8.300 nan 0.000 0.573 60 G N 1.673 110.463 108.800 -0.016 0.000 2.249 60 G HA2 -0.313 3.647 3.960 -0.002 0.000 0.273 60 G HA3 -0.313 3.647 3.960 -0.002 0.000 0.273 60 G C 0.199 175.144 174.900 0.076 0.000 1.036 60 G CA 0.060 45.175 45.100 0.025 0.000 0.824 60 G HN 0.423 nan 8.290 nan 0.000 0.504 61 R N -0.785 119.792 120.500 0.128 0.000 2.854 61 R HA 0.550 4.889 4.340 -0.002 0.000 0.271 61 R C -1.221 175.276 176.300 0.328 0.000 0.996 61 R CA -1.000 55.223 56.100 0.205 0.000 0.961 61 R CB 1.273 31.711 30.300 0.230 0.000 1.182 61 R HN 0.173 nan 8.270 nan 0.000 0.479 62 D N 1.350 121.903 120.400 0.254 0.000 2.359 62 D HA 0.056 4.695 4.640 -0.002 0.000 0.230 62 D C 0.874 177.256 176.300 0.137 0.000 1.118 62 D CA -0.446 53.668 54.000 0.190 0.000 0.844 62 D CB 1.035 41.892 40.800 0.094 0.000 1.059 62 D HN 0.338 nan 8.370 nan 0.000 0.493 63 L N 4.749 125.988 121.223 0.027 0.000 2.021 63 L HA -0.183 4.156 4.340 -0.002 0.000 0.215 63 L C 1.594 178.319 176.870 -0.241 0.000 1.074 63 L CA 1.836 56.430 54.840 -0.411 0.000 0.760 63 L CB -0.481 41.253 42.059 -0.542 0.000 0.889 63 L HN 0.500 nan 8.230 nan 0.000 0.433 64 V N -0.255 119.579 119.914 -0.134 0.000 2.427 64 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 64 V C 2.209 178.260 176.094 -0.072 0.000 1.051 64 V CA 1.950 64.183 62.300 -0.112 0.000 1.048 64 V CB -0.913 30.857 31.823 -0.089 0.000 0.666 64 V HN 0.503 nan 8.190 nan 0.000 0.456 65 N N 0.034 118.715 118.700 -0.031 0.000 2.309 65 N HA -0.138 4.602 4.740 -0.002 0.000 0.182 65 N C 1.479 176.987 175.510 -0.004 0.000 1.018 65 N CA 1.123 54.170 53.050 -0.006 0.000 0.876 65 N CB -0.144 38.355 38.487 0.021 0.000 0.972 65 N HN 0.413 nan 8.380 nan 0.000 0.434 66 D N -0.019 120.379 120.400 -0.003 0.000 2.123 66 D HA -0.035 4.604 4.640 -0.002 0.000 0.200 66 D C 1.784 178.066 176.300 -0.030 0.000 0.976 66 D CA 0.757 54.763 54.000 0.009 0.000 0.831 66 D CB -0.065 40.767 40.800 0.053 0.000 0.974 66 D HN 0.206 nan 8.370 nan 0.000 0.469 67 M N 0.168 119.720 119.600 -0.080 0.000 2.117 67 M HA -0.159 4.320 4.480 -0.002 0.000 0.262 67 M C 1.836 178.097 176.300 -0.065 0.000 1.065 67 M CA 1.402 56.648 55.300 -0.089 0.000 1.114 67 M CB 0.094 32.608 32.600 -0.144 0.000 1.361 67 M HN -0.192 nan 8.290 nan 0.000 0.408 68 K N -0.517 119.848 120.400 -0.059 0.000 2.281 68 K HA -0.084 4.235 4.320 -0.002 0.000 0.203 68 K C 1.732 178.320 176.600 -0.021 0.000 1.046 68 K CA 1.555 57.817 56.287 -0.042 0.000 0.938 68 K CB -0.027 32.455 32.500 -0.031 0.000 0.737 68 K HN 0.319 nan 8.250 nan 0.000 0.458 69 S N 0.469 116.162 115.700 -0.012 0.000 2.439 69 S HA 0.014 4.483 4.470 -0.002 0.000 0.224 69 S C 1.409 176.012 174.600 0.004 0.000 1.029 69 S CA 0.433 58.633 58.200 -0.000 0.000 0.946 69 S CB 0.095 63.299 63.200 0.007 0.000 0.797 69 S HN 0.231 nan 8.310 nan 0.000 0.504 70 E N 1.291 121.493 120.200 0.004 0.000 2.086 70 E HA 0.160 4.509 4.350 -0.002 0.000 0.190 70 E C 0.728 177.350 176.600 0.036 0.000 0.975 70 E CA 0.352 56.763 56.400 0.017 0.000 0.813 70 E CB -0.115 29.595 29.700 0.017 0.000 0.768 70 E HN 0.462 nan 8.360 nan 0.000 0.457 71 L N 0.144 121.387 121.223 0.034 0.000 2.454 71 L HA 0.399 4.738 4.340 -0.002 0.000 0.256 71 L C 0.612 177.511 176.870 0.048 0.000 1.136 71 L CA -0.225 54.661 54.840 0.077 0.000 0.804 71 L CB 1.195 43.277 42.059 0.038 0.000 1.181 71 L HN -0.089 nan 8.230 nan 0.000 0.469 72 T N -1.053 113.548 114.554 0.078 0.000 2.769 72 T HA 0.591 4.940 4.350 -0.002 0.000 0.306 72 T C -0.111 174.604 174.700 0.026 0.000 1.400 72 T CA 0.503 62.622 62.100 0.032 0.000 1.007 72 T CB 1.425 70.306 68.868 0.023 0.000 1.392 72 T HN 1.138 nan 8.240 nan 0.000 0.500 73 G N 2.429 111.218 108.800 -0.019 0.000 2.566 73 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.280 73 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.280 73 G C 0.622 175.447 174.900 -0.125 0.000 1.225 73 G CA 0.890 45.954 45.100 -0.060 0.000 0.966 73 G HN 0.909 nan 8.290 nan 0.000 0.560 74 K N -0.626 119.624 120.400 -0.250 0.000 2.155 74 K HA 0.171 4.491 4.320 -0.002 0.000 0.203 74 K C 2.295 178.671 176.600 -0.374 0.000 1.052 74 K CA 1.381 57.348 56.287 -0.533 0.000 0.948 74 K CB -0.130 31.601 32.500 -1.282 0.000 0.728 74 K HN 0.318 nan 8.250 nan 0.000 0.448 75 F N 2.726 122.515 119.950 -0.268 0.000 2.134 75 F HA -0.186 4.340 4.527 -0.002 0.000 0.299 75 F C 2.218 177.983 175.800 -0.058 0.000 1.097 75 F CA 1.482 59.450 58.000 -0.053 0.000 1.264 75 F CB -0.179 38.819 39.000 -0.003 0.000 1.001 75 F HN 0.060 nan 8.300 nan 0.000 0.479 76 E N 0.536 120.670 120.200 -0.109 0.000 2.012 76 E HA -0.288 4.061 4.350 -0.002 0.000 0.197 76 E C 2.257 178.735 176.600 -0.203 0.000 1.007 76 E CA 1.801 58.085 56.400 -0.194 0.000 0.816 76 E CB -0.188 29.460 29.700 -0.086 0.000 0.762 76 E HN 0.390 nan 8.360 nan 0.000 0.451 77 K N 0.239 120.551 120.400 -0.146 0.000 2.127 77 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 77 K C 2.230 178.769 176.600 -0.100 0.000 1.047 77 K CA 1.430 57.650 56.287 -0.112 0.000 0.927 77 K CB -0.264 32.171 32.500 -0.109 0.000 0.716 77 K HN 0.135 nan 8.250 nan 0.000 0.450 78 L N 0.706 121.864 121.223 -0.108 0.000 2.072 78 L HA -0.107 4.232 4.340 -0.002 0.000 0.205 78 L C 1.840 178.601 176.870 -0.182 0.000 1.079 78 L CA 1.460 56.267 54.840 -0.054 0.000 0.752 78 L CB -0.143 41.980 42.059 0.107 0.000 0.906 78 L HN 0.112 nan 8.230 nan 0.000 0.436 79 I N -1.005 119.363 120.570 -0.336 0.000 2.394 79 I HA -0.173 3.996 4.170 -0.002 0.000 0.251 79 I C 2.494 178.453 176.117 -0.263 0.000 1.136 79 I CA 0.948 62.027 61.300 -0.368 0.000 1.425 79 I CB -0.903 36.758 38.000 -0.566 0.000 1.079 79 I HN 0.099 nan 8.210 nan 0.000 0.425 80 V N 1.240 121.020 119.914 -0.224 0.000 2.515 80 V HA -0.208 3.911 4.120 -0.002 0.000 0.250 80 V C 2.695 178.661 176.094 -0.213 0.000 1.058 80 V CA 1.636 63.823 62.300 -0.188 0.000 1.064 80 V CB -0.826 30.913 31.823 -0.139 0.000 0.675 80 V HN 0.439 nan 8.190 nan 0.000 0.461 81 A N -0.751 121.945 122.820 -0.206 0.000 1.970 81 A HA -0.046 4.273 4.320 -0.002 0.000 0.216 81 A C 2.020 179.332 177.584 -0.453 0.000 1.170 81 A CA 1.044 52.897 52.037 -0.307 0.000 0.645 81 A CB -0.366 18.524 19.000 -0.183 0.000 0.816 81 A HN 0.388 nan 8.150 nan 0.000 0.447 82 L N -0.968 120.068 121.223 -0.311 0.000 2.201 82 L HA 0.004 4.343 4.340 -0.002 0.000 0.212 82 L C 2.138 178.867 176.870 -0.235 0.000 1.105 82 L CA 1.369 56.048 54.840 -0.268 0.000 0.775 82 L CB -0.805 41.133 42.059 -0.200 0.000 0.913 82 L HN 0.284 nan 8.230 nan 0.000 0.440 83 M N -1.084 118.380 119.600 -0.227 0.000 2.447 83 M HA 0.008 4.487 4.480 -0.002 0.000 0.264 83 M C 0.723 176.917 176.300 -0.176 0.000 1.095 83 M CA 0.430 55.621 55.300 -0.182 0.000 1.125 83 M CB -0.496 32.001 32.600 -0.172 0.000 1.389 83 M HN -0.046 nan 8.290 nan 0.000 0.459 84 K N 1.702 121.964 120.400 -0.230 0.000 2.451 84 K HA 0.138 4.457 4.320 -0.002 0.000 0.280 84 K C -2.341 174.187 176.600 -0.121 0.000 1.020 84 K CA -1.338 54.837 56.287 -0.186 0.000 1.008 84 K CB -0.208 32.172 32.500 -0.199 0.000 0.917 84 K HN 0.027 nan 8.250 nan 0.000 0.478 85 P HA 0.020 nan 4.420 nan 0.000 0.265 85 P C 0.462 177.771 177.300 0.016 0.000 1.193 85 P CA 0.203 63.287 63.100 -0.026 0.000 0.765 85 P CB 0.659 32.353 31.700 -0.010 0.000 0.823 86 S N 3.568 119.274 115.700 0.010 0.000 2.368 86 S HA -0.270 4.199 4.470 -0.002 0.000 0.226 86 S C 1.718 176.379 174.600 0.102 0.000 1.044 86 S CA 1.977 60.209 58.200 0.053 0.000 1.062 86 S CB -0.688 62.530 63.200 0.031 0.000 0.931 86 S HN 0.631 nan 8.310 nan 0.000 0.440 87 R N 0.691 121.235 120.500 0.073 0.000 2.261 87 R HA -0.013 4.326 4.340 -0.002 0.000 0.236 87 R C 1.628 177.995 176.300 0.111 0.000 1.141 87 R CA 1.329 57.478 56.100 0.082 0.000 1.001 87 R CB -0.339 29.994 30.300 0.055 0.000 0.866 87 R HN 0.331 nan 8.270 nan 0.000 0.468 88 L N -1.320 119.979 121.223 0.127 0.000 2.575 88 L HA 0.130 4.469 4.340 -0.002 0.000 0.228 88 L C 1.786 178.810 176.870 0.257 0.000 1.075 88 L CA 0.034 54.971 54.840 0.162 0.000 0.867 88 L CB -0.132 41.988 42.059 0.102 0.000 1.097 88 L HN 0.015 nan 8.230 nan 0.000 0.485 89 Y N 1.133 121.491 120.300 0.097 0.000 2.097 89 Y HA -0.328 4.221 4.550 -0.002 0.000 0.282 89 Y C 2.183 178.221 175.900 0.229 0.000 1.152 89 Y CA 1.951 60.128 58.100 0.127 0.000 1.136 89 Y CB -0.160 38.336 38.460 0.059 0.000 0.975 89 Y HN 0.235 nan 8.280 nan 0.000 0.498 90 D N -0.369 120.085 120.400 0.089 0.000 2.117 90 D HA -0.162 4.477 4.640 -0.002 0.000 0.197 90 D C 2.309 178.672 176.300 0.105 0.000 0.987 90 D CA 1.456 55.466 54.000 0.017 0.000 0.829 90 D CB -0.639 40.208 40.800 0.079 0.000 0.961 90 D HN 0.435 nan 8.370 nan 0.000 0.460 91 A N 0.201 123.157 122.820 0.227 0.000 1.908 91 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 91 A C 2.225 180.061 177.584 0.421 0.000 1.181 91 A CA 1.540 53.813 52.037 0.393 0.000 0.627 91 A CB -1.152 18.113 19.000 0.441 0.000 0.818 91 A HN 0.396 nan 8.150 nan 0.000 0.445 92 Y N 0.460 120.902 120.300 0.237 0.000 2.181 92 Y HA -0.179 4.370 4.550 -0.002 0.000 0.288 92 Y C 2.338 178.299 175.900 0.103 0.000 1.146 92 Y CA 2.118 60.354 58.100 0.226 0.000 1.164 92 Y CB -0.034 38.530 38.460 0.174 0.000 0.982 92 Y HN 0.295 nan 8.280 nan 0.000 0.515 93 E N -0.008 120.205 120.200 0.022 0.000 2.106 93 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 93 E C 2.155 178.745 176.600 -0.016 0.000 0.984 93 E CA 0.782 57.133 56.400 -0.080 0.000 0.806 93 E CB -0.388 29.201 29.700 -0.186 0.000 0.750 93 E HN 0.394 nan 8.360 nan 0.000 0.458 94 L N 1.250 122.489 121.223 0.027 0.000 2.027 94 L HA -0.162 4.177 4.340 -0.002 0.000 0.206 94 L C 2.379 179.273 176.870 0.039 0.000 1.074 94 L CA 1.630 56.492 54.840 0.036 0.000 0.745 94 L CB -1.009 41.081 42.059 0.052 0.000 0.898 94 L HN 0.037 nan 8.230 nan 0.000 0.433 95 K N -1.100 119.340 120.400 0.066 0.000 2.103 95 K HA -0.218 4.101 4.320 -0.002 0.000 0.207 95 K C 2.064 178.501 176.600 -0.272 0.000 1.048 95 K CA 1.603 57.803 56.287 -0.145 0.000 0.930 95 K CB -0.218 31.825 32.500 -0.762 0.000 0.716 95 K HN 0.371 nan 8.250 nan 0.000 0.444 96 H N -1.122 117.770 119.070 -0.297 0.000 2.495 96 H HA 0.190 4.745 4.556 -0.002 0.000 0.287 96 H C 1.513 176.766 175.328 -0.125 0.000 1.033 96 H CA 1.141 57.031 56.048 -0.262 0.000 1.307 96 H CB 0.159 29.686 29.762 -0.392 0.000 1.401 96 H HN 0.370 nan 8.280 nan 0.000 0.555 97 A N -0.119 122.703 122.820 0.004 0.000 2.021 97 A HA 0.043 4.362 4.320 -0.002 0.000 0.216 97 A C 2.078 179.652 177.584 -0.016 0.000 1.163 97 A CA 0.533 52.579 52.037 0.016 0.000 0.676 97 A CB -0.227 18.786 19.000 0.023 0.000 0.818 97 A HN 0.297 nan 8.150 nan 0.000 0.453 98 L N -0.815 120.380 121.223 -0.047 0.000 2.071 98 L HA 0.030 4.369 4.340 -0.002 0.000 0.201 98 L C 0.929 177.755 176.870 -0.072 0.000 1.076 98 L CA 0.397 55.207 54.840 -0.049 0.000 0.755 98 L CB -0.386 41.647 42.059 -0.044 0.000 0.915 98 L HN 0.076 nan 8.230 nan 0.000 0.445 99 K N 0.900 121.222 120.400 -0.130 0.000 2.508 99 K HA 0.224 4.543 4.320 -0.002 0.000 0.273 99 K C 0.391 176.927 176.600 -0.107 0.000 0.964 99 K CA 1.103 57.302 56.287 -0.148 0.000 0.948 99 K CB -0.370 31.974 32.500 -0.260 0.000 0.917 99 K HN 0.403 nan 8.250 nan 0.000 0.512 100 G N 0.061 108.809 108.800 -0.087 0.000 2.685 100 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.387 100 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.387 100 G C 0.437 175.315 174.900 -0.038 0.000 1.324 100 G CA 0.170 45.235 45.100 -0.059 0.000 0.878 100 G HN 0.628 nan 8.290 nan 0.000 0.527 101 A N -0.478 122.326 122.820 -0.027 0.000 2.167 101 A HA 0.591 4.910 4.320 -0.002 0.000 0.214 101 A C 1.487 179.063 177.584 -0.013 0.000 1.151 101 A CA 2.143 54.169 52.037 -0.018 0.000 0.735 101 A CB -0.334 18.658 19.000 -0.014 0.000 0.802 101 A HN 2.358 nan 8.150 nan 0.000 0.467 102 G N -1.585 107.207 108.800 -0.014 0.000 2.571 102 G HA2 0.524 4.483 3.960 -0.002 0.000 0.304 102 G HA3 0.524 4.483 3.960 -0.002 0.000 0.304 102 G C -0.859 174.039 174.900 -0.004 0.000 1.314 102 G CA -0.266 44.831 45.100 -0.005 0.000 0.975 102 G HN 0.030 nan 8.290 nan 0.000 0.485 103 T N 0.444 115.002 114.554 0.007 0.000 2.856 103 T HA 0.401 4.750 4.350 -0.002 0.000 0.283 103 T C -1.012 173.705 174.700 0.028 0.000 1.008 103 T CA -0.529 61.580 62.100 0.015 0.000 0.997 103 T CB 2.106 70.990 68.868 0.027 0.000 0.992 103 T HN 0.388 nan 8.240 nan 0.000 0.454 104 D N 1.629 122.050 120.400 0.034 0.000 2.518 104 D HA 0.216 4.855 4.640 -0.002 0.000 0.230 104 D C 0.934 177.266 176.300 0.053 0.000 1.138 104 D CA -0.347 53.677 54.000 0.040 0.000 0.964 104 D CB 0.583 41.411 40.800 0.048 0.000 1.011 104 D HN 0.513 nan 8.370 nan 0.000 0.517 105 E N 1.337 121.578 120.200 0.069 0.000 2.171 105 E HA -0.222 4.127 4.350 -0.002 0.000 0.197 105 E C 1.757 178.422 176.600 0.108 0.000 0.997 105 E CA 0.925 57.405 56.400 0.134 0.000 0.810 105 E CB 0.247 29.991 29.700 0.073 0.000 0.738 105 E HN 0.331 nan 8.360 nan 0.000 0.467 106 K N 0.710 121.137 120.400 0.046 0.000 2.103 106 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 106 K C 1.912 178.538 176.600 0.044 0.000 1.048 106 K CA 1.353 57.662 56.287 0.038 0.000 0.930 106 K CB 0.009 32.517 32.500 0.013 0.000 0.716 106 K HN 0.056 nan 8.250 nan 0.000 0.444 107 V N 1.691 121.619 119.914 0.024 0.000 2.323 107 V HA -0.221 3.898 4.120 -0.002 0.000 0.244 107 V C 2.414 178.526 176.094 0.030 0.000 1.041 107 V CA 1.297 63.595 62.300 -0.002 0.000 1.025 107 V CB -0.330 31.478 31.823 -0.026 0.000 0.656 107 V HN 0.284 nan 8.190 nan 0.000 0.451 108 L N -0.203 121.051 121.223 0.052 0.000 1.989 108 L HA -0.224 4.115 4.340 -0.002 0.000 0.211 108 L C 2.693 179.605 176.870 0.071 0.000 1.071 108 L CA 2.236 57.104 54.840 0.047 0.000 0.749 108 L CB -1.099 40.999 42.059 0.065 0.000 0.890 108 L HN 0.348 nan 8.230 nan 0.000 0.431 109 T N -1.007 113.631 114.554 0.142 0.000 2.652 109 T HA -0.285 4.064 4.350 -0.002 0.000 0.267 109 T C 1.765 176.541 174.700 0.126 0.000 1.039 109 T CA 1.794 63.987 62.100 0.154 0.000 1.153 109 T CB -0.253 68.722 68.868 0.178 0.000 0.863 109 T HN 0.398 nan 8.240 nan 0.000 0.428 110 E N 0.433 120.722 120.200 0.148 0.000 2.070 110 E HA -0.155 4.194 4.350 -0.002 0.000 0.197 110 E C 2.211 178.919 176.600 0.179 0.000 1.004 110 E CA 1.287 57.817 56.400 0.216 0.000 0.805 110 E CB -0.228 29.555 29.700 0.138 0.000 0.744 110 E HN 0.511 nan 8.360 nan 0.000 0.451 111 I N 0.749 121.376 120.570 0.096 0.000 2.233 111 I HA -0.237 3.932 4.170 -0.002 0.000 0.243 111 I C 2.488 178.640 176.117 0.058 0.000 1.093 111 I CA 0.775 62.118 61.300 0.072 0.000 1.380 111 I CB -0.199 37.821 38.000 0.032 0.000 1.067 111 I HN 0.182 nan 8.210 nan 0.000 0.413 112 I N 0.950 121.539 120.570 0.031 0.000 2.286 112 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 112 I C 2.755 178.877 176.117 0.010 0.000 1.115 112 I CA 1.322 62.625 61.300 0.006 0.000 1.392 112 I CB -0.547 37.435 38.000 -0.030 0.000 1.065 112 I HN 0.184 nan 8.210 nan 0.000 0.418 113 A N 0.866 123.693 122.820 0.012 0.000 1.929 113 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 113 A C 2.444 180.015 177.584 -0.022 0.000 1.176 113 A CA 1.756 53.772 52.037 -0.034 0.000 0.628 113 A CB -0.545 18.386 19.000 -0.116 0.000 0.816 113 A HN 0.502 nan 8.150 nan 0.000 0.444 114 S N -1.154 114.581 115.700 0.059 0.000 2.501 114 S HA 0.182 4.651 4.470 -0.002 0.000 0.220 114 S C 0.849 175.510 174.600 0.103 0.000 0.997 114 S CA -0.144 58.131 58.200 0.126 0.000 0.919 114 S CB -0.038 63.339 63.200 0.294 0.000 0.778 114 S HN 0.303 nan 8.310 nan 0.000 0.523 115 R N 3.616 124.163 120.500 0.078 0.000 2.357 115 R HA 0.418 4.757 4.340 -0.002 0.000 0.296 115 R C 0.551 176.881 176.300 0.049 0.000 1.052 115 R CA -0.161 55.979 56.100 0.066 0.000 0.988 115 R CB 0.492 30.827 30.300 0.059 0.000 1.025 115 R HN 0.481 nan 8.270 nan 0.000 0.469 116 T N 0.855 115.439 114.554 0.050 0.000 2.813 116 T HA 0.153 4.502 4.350 -0.002 0.000 0.297 116 T C -1.548 173.170 174.700 0.030 0.000 1.036 116 T CA -1.307 60.816 62.100 0.039 0.000 1.044 116 T CB 0.577 69.469 68.868 0.041 0.000 0.993 116 T HN 0.321 nan 8.240 nan 0.000 0.535 117 P HA -0.093 nan 4.420 nan 0.000 0.215 117 P C 1.277 178.590 177.300 0.021 0.000 1.153 117 P CA 1.161 64.271 63.100 0.017 0.000 0.853 117 P CB 0.034 31.741 31.700 0.012 0.000 0.788 118 E N 0.350 120.564 120.200 0.024 0.000 2.070 118 E HA -0.205 4.144 4.350 -0.002 0.000 0.197 118 E C 2.024 178.644 176.600 0.033 0.000 1.004 118 E CA 1.464 57.881 56.400 0.027 0.000 0.805 118 E CB -0.840 28.877 29.700 0.029 0.000 0.744 118 E HN 0.475 nan 8.360 nan 0.000 0.451 119 E N -0.184 120.039 120.200 0.039 0.000 2.150 119 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 119 E C 1.748 178.375 176.600 0.045 0.000 0.985 119 E CA 0.410 56.838 56.400 0.047 0.000 0.814 119 E CB -0.004 29.730 29.700 0.056 0.000 0.752 119 E HN 0.113 nan 8.360 nan 0.000 0.466 120 L N 1.095 122.338 121.223 0.033 0.000 2.141 120 L HA -0.113 4.226 4.340 -0.002 0.000 0.209 120 L C 2.234 179.118 176.870 0.022 0.000 1.094 120 L CA 1.516 56.369 54.840 0.022 0.000 0.763 120 L CB -0.849 41.215 42.059 0.008 0.000 0.908 120 L HN 0.126 nan 8.230 nan 0.000 0.437 121 R N -0.524 119.991 120.500 0.025 0.000 2.066 121 R HA -0.067 4.272 4.340 -0.002 0.000 0.232 121 R C 2.234 178.558 176.300 0.040 0.000 1.131 121 R CA 1.299 57.414 56.100 0.026 0.000 0.955 121 R CB -0.495 29.819 30.300 0.023 0.000 0.851 121 R HN 0.299 nan 8.270 nan 0.000 0.432 122 A N 1.959 124.806 122.820 0.046 0.000 1.865 122 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 122 A C 2.264 179.895 177.584 0.078 0.000 1.191 122 A CA 1.328 53.399 52.037 0.057 0.000 0.623 122 A CB -0.663 18.370 19.000 0.056 0.000 0.826 122 A HN 0.177 nan 8.150 nan 0.000 0.444 123 I N -0.513 120.105 120.570 0.080 0.000 2.194 123 I HA -0.337 3.832 4.170 -0.002 0.000 0.246 123 I C 2.543 178.738 176.117 0.129 0.000 1.093 123 I CA 1.835 63.200 61.300 0.109 0.000 1.355 123 I CB -0.337 37.712 38.000 0.081 0.000 1.046 123 I HN 0.345 nan 8.210 nan 0.000 0.413 124 K N 0.063 120.510 120.400 0.078 0.000 2.057 124 K HA -0.215 4.104 4.320 -0.002 0.000 0.206 124 K C 2.182 178.860 176.600 0.131 0.000 1.050 124 K CA 1.214 57.544 56.287 0.072 0.000 0.935 124 K CB -0.157 32.356 32.500 0.021 0.000 0.715 124 K HN 0.377 nan 8.250 nan 0.000 0.439 125 Q N 0.500 120.360 119.800 0.101 0.000 1.942 125 Q HA -0.165 4.174 4.340 -0.002 0.000 0.203 125 Q C 2.130 178.201 176.000 0.118 0.000 0.987 125 Q CA 1.686 57.545 55.803 0.093 0.000 0.844 125 Q CB -0.211 28.565 28.738 0.063 0.000 0.911 125 Q HN 0.301 nan 8.270 nan 0.000 0.423 126 A N 0.082 122.971 122.820 0.115 0.000 1.971 126 A HA -0.265 4.054 4.320 -0.002 0.000 0.222 126 A C 1.899 179.572 177.584 0.148 0.000 1.182 126 A CA 1.912 54.014 52.037 0.109 0.000 0.649 126 A CB -1.125 17.945 19.000 0.118 0.000 0.818 126 A HN 0.697 nan 8.150 nan 0.000 0.458 127 Y N -0.140 120.223 120.300 0.105 0.000 2.200 127 Y HA -0.119 4.430 4.550 -0.002 0.000 0.290 127 Y C 2.421 178.419 175.900 0.165 0.000 1.137 127 Y CA 2.060 60.276 58.100 0.193 0.000 1.163 127 Y CB -0.147 38.417 38.460 0.174 0.000 0.988 127 Y HN 0.440 nan 8.280 nan 0.000 0.518 128 E N 0.137 120.521 120.200 0.306 0.000 2.072 128 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 128 E C 1.934 178.560 176.600 0.043 0.000 0.985 128 E CA 1.388 57.900 56.400 0.187 0.000 0.801 128 E CB -0.026 29.773 29.700 0.166 0.000 0.750 128 E HN 0.653 nan 8.360 nan 0.000 0.452 129 E N 0.128 120.339 120.200 0.017 0.000 2.153 129 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 129 E C 1.970 178.498 176.600 -0.119 0.000 0.988 129 E CA 0.714 57.094 56.400 -0.032 0.000 0.811 129 E CB 0.112 29.801 29.700 -0.018 0.000 0.746 129 E HN 0.181 nan 8.360 nan 0.000 0.466 130 E N -0.135 119.926 120.200 -0.232 0.000 2.042 130 E HA -0.064 4.285 4.350 -0.002 0.000 0.189 130 E C 1.470 177.681 176.600 -0.650 0.000 0.974 130 E CA 0.983 57.078 56.400 -0.509 0.000 0.806 130 E CB 0.023 29.244 29.700 -0.798 0.000 0.769 130 E HN 0.380 nan 8.360 nan 0.000 0.451 131 Y N -0.329 119.841 120.300 -0.216 0.000 2.458 131 Y HA 0.334 4.883 4.550 -0.002 0.000 0.256 131 Y C 1.171 176.991 175.900 -0.133 0.000 1.159 131 Y CA 0.205 58.169 58.100 -0.225 0.000 1.261 131 Y CB 0.505 38.701 38.460 -0.441 0.000 1.119 131 Y HN 0.054 nan 8.280 nan 0.000 0.524 132 G N 1.175 109.973 108.800 -0.003 0.000 2.359 132 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.298 132 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.298 132 G C -0.068 174.876 174.900 0.074 0.000 1.030 132 G CA 0.701 45.820 45.100 0.032 0.000 1.149 132 G HN 0.302 nan 8.290 nan 0.000 0.512 133 S N -0.689 115.090 115.700 0.130 0.000 2.570 133 S HA 0.577 5.046 4.470 -0.002 0.000 0.270 133 S C -0.675 174.099 174.600 0.290 0.000 1.149 133 S CA -0.667 57.648 58.200 0.191 0.000 0.837 133 S CB 1.407 64.745 63.200 0.230 0.000 1.124 133 S HN 0.642 nan 8.310 nan 0.000 0.465 134 N N 2.701 121.523 118.700 0.204 0.000 2.426 134 N HA 0.148 4.887 4.740 -0.002 0.000 0.257 134 N C 0.948 176.489 175.510 0.051 0.000 1.002 134 N CA -0.428 52.706 53.050 0.140 0.000 0.942 134 N CB 1.197 39.721 38.487 0.061 0.000 1.112 134 N HN 0.564 nan 8.380 nan 0.000 0.499 135 L N 5.006 126.151 121.223 -0.130 0.000 1.978 135 L HA -0.208 4.131 4.340 -0.002 0.000 0.218 135 L C 2.215 178.922 176.870 -0.271 0.000 1.075 135 L CA 2.077 56.587 54.840 -0.551 0.000 0.767 135 L CB -0.886 40.777 42.059 -0.660 0.000 0.890 135 L HN 0.784 nan 8.230 nan 0.000 0.434 136 E N -0.881 119.222 120.200 -0.162 0.000 2.070 136 E HA -0.299 4.050 4.350 -0.002 0.000 0.197 136 E C 1.764 178.311 176.600 -0.088 0.000 1.004 136 E CA 1.862 58.193 56.400 -0.115 0.000 0.805 136 E CB -0.159 29.497 29.700 -0.075 0.000 0.744 136 E HN 0.617 nan 8.360 nan 0.000 0.451 137 D N 0.509 120.876 120.400 -0.054 0.000 2.178 137 D HA -0.145 4.494 4.640 -0.002 0.000 0.201 137 D C 1.435 177.716 176.300 -0.032 0.000 0.980 137 D CA 1.113 55.095 54.000 -0.031 0.000 0.842 137 D CB -0.298 40.501 40.800 -0.001 0.000 0.948 137 D HN 0.265 nan 8.370 nan 0.000 0.472 138 D N -0.416 119.960 120.400 -0.040 0.000 2.162 138 D HA -0.050 4.589 4.640 -0.002 0.000 0.203 138 D C 2.268 178.530 176.300 -0.063 0.000 0.967 138 D CA 0.252 54.234 54.000 -0.030 0.000 0.840 138 D CB -0.175 40.630 40.800 0.007 0.000 0.972 138 D HN 0.056 nan 8.370 nan 0.000 0.482 139 V N 0.628 120.479 119.914 -0.105 0.000 2.270 139 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 139 V C 2.650 178.687 176.094 -0.095 0.000 1.043 139 V CA 1.032 63.263 62.300 -0.115 0.000 1.014 139 V CB -0.466 31.263 31.823 -0.155 0.000 0.645 139 V HN 0.044 nan 8.190 nan 0.000 0.447 140 V N 0.950 120.811 119.914 -0.089 0.000 2.278 140 V HA -0.279 3.840 4.120 -0.002 0.000 0.251 140 V C 2.560 178.623 176.094 -0.051 0.000 1.062 140 V CA 2.430 64.686 62.300 -0.073 0.000 1.038 140 V CB -1.358 30.428 31.823 -0.062 0.000 0.646 140 V HN 0.648 nan 8.190 nan 0.000 0.447 141 G N -1.510 107.265 108.800 -0.041 0.000 2.484 141 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.218 141 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.218 141 G C 1.155 176.042 174.900 -0.022 0.000 1.130 141 G CA 0.751 45.834 45.100 -0.027 0.000 0.784 141 G HN 0.527 nan 8.290 nan 0.000 0.543 142 D N -0.394 119.991 120.400 -0.025 0.000 2.379 142 D HA 0.080 4.719 4.640 -0.002 0.000 0.208 142 D C 1.352 177.657 176.300 0.009 0.000 1.065 142 D CA 0.727 54.721 54.000 -0.011 0.000 0.848 142 D CB 0.841 41.632 40.800 -0.015 0.000 0.949 142 D HN 0.444 nan 8.370 nan 0.000 0.509 143 T N -2.044 112.509 114.554 -0.001 0.000 2.858 143 T HA 0.657 5.006 4.350 -0.002 0.000 0.285 143 T C -0.104 174.608 174.700 0.021 0.000 1.052 143 T CA -0.565 61.557 62.100 0.038 0.000 1.009 143 T CB 2.597 71.467 68.868 0.003 0.000 1.241 143 T HN -0.012 nan 8.240 nan 0.000 0.542 144 S N -1.476 114.262 115.700 0.063 0.000 2.727 144 S HA 0.797 5.266 4.470 -0.002 0.000 0.278 144 S C 0.611 175.238 174.600 0.045 0.000 1.186 144 S CA 0.033 58.247 58.200 0.024 0.000 0.836 144 S CB 0.687 63.897 63.200 0.017 0.000 1.186 144 S HN 2.586 nan 8.310 nan 0.000 0.499 145 G N 0.569 109.360 108.800 -0.016 0.000 2.601 145 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.261 145 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.261 145 G C 0.115 174.974 174.900 -0.068 0.000 1.289 145 G CA 0.689 45.770 45.100 -0.032 0.000 0.920 145 G HN 1.198 nan 8.290 nan 0.000 0.571 146 Y N -0.586 119.745 120.300 0.052 0.000 2.509 146 Y HA 0.091 4.640 4.550 -0.001 0.000 0.293 146 Y C 2.489 178.440 175.900 0.085 0.000 1.133 146 Y CA 1.853 59.981 58.100 0.047 0.000 1.283 146 Y CB -0.316 38.162 38.460 0.030 0.000 1.001 146 Y HN 0.587 nan 8.280 nan 0.000 0.555 147 Y N 1.240 121.596 120.300 0.094 0.000 2.114 147 Y HA -0.311 4.238 4.550 -0.002 0.000 0.284 147 Y C 2.555 178.466 175.900 0.018 0.000 1.143 147 Y CA 2.106 60.231 58.100 0.043 0.000 1.135 147 Y CB -0.908 37.562 38.460 0.017 0.000 0.980 147 Y HN 0.197 nan 8.280 nan 0.000 0.499 148 Q N 0.044 119.787 119.800 -0.095 0.000 2.112 148 Q HA -0.313 4.026 4.340 -0.002 0.000 0.206 148 Q C 2.324 178.230 176.000 -0.158 0.000 0.987 148 Q CA 2.231 57.907 55.803 -0.211 0.000 0.858 148 Q CB -0.177 28.497 28.738 -0.107 0.000 0.905 148 Q HN 0.373 nan 8.270 nan 0.000 0.420 149 R N -0.308 120.143 120.500 -0.082 0.000 2.091 149 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 149 R C 2.170 178.458 176.300 -0.020 0.000 1.136 149 R CA 1.807 57.878 56.100 -0.048 0.000 0.959 149 R CB -0.384 29.906 30.300 -0.018 0.000 0.856 149 R HN 0.316 nan 8.270 nan 0.000 0.437 150 M N -0.029 119.574 119.600 0.006 0.000 2.117 150 M HA -0.053 4.426 4.480 -0.002 0.000 0.262 150 M C 1.635 177.901 176.300 -0.058 0.000 1.065 150 M CA 1.610 56.917 55.300 0.012 0.000 1.114 150 M CB -0.318 32.319 32.600 0.061 0.000 1.361 150 M HN 0.157 nan 8.290 nan 0.000 0.408 151 L N -1.441 119.689 121.223 -0.155 0.000 2.017 151 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 151 L C 2.260 179.056 176.870 -0.122 0.000 1.073 151 L CA 0.971 55.700 54.840 -0.185 0.000 0.745 151 L CB -0.836 41.025 42.059 -0.331 0.000 0.894 151 L HN 0.113 nan 8.230 nan 0.000 0.432 152 V N -0.737 119.110 119.914 -0.111 0.000 2.295 152 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 152 V C 2.443 178.505 176.094 -0.052 0.000 1.049 152 V CA 1.522 63.774 62.300 -0.080 0.000 1.024 152 V CB -0.263 31.517 31.823 -0.072 0.000 0.648 152 V HN 0.195 nan 8.190 nan 0.000 0.447 153 V N -0.480 119.413 119.914 -0.036 0.000 2.332 153 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 153 V C 2.386 178.469 176.094 -0.018 0.000 1.055 153 V CA 1.769 64.060 62.300 -0.015 0.000 1.038 153 V CB -0.576 31.250 31.823 0.006 0.000 0.651 153 V HN 0.375 nan 8.190 nan 0.000 0.450 154 L N -0.850 120.357 121.223 -0.027 0.000 2.056 154 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 154 L C 2.203 179.055 176.870 -0.030 0.000 1.078 154 L CA 1.681 56.507 54.840 -0.024 0.000 0.749 154 L CB -1.019 41.022 42.059 -0.030 0.000 0.901 154 L HN 0.248 nan 8.230 nan 0.000 0.433 155 L N -0.795 120.400 121.223 -0.047 0.000 2.265 155 L HA -0.208 4.131 4.340 -0.002 0.000 0.215 155 L C 2.339 179.188 176.870 -0.034 0.000 1.117 155 L CA 0.469 55.279 54.840 -0.049 0.000 0.782 155 L CB -0.440 41.574 42.059 -0.075 0.000 0.914 155 L HN 0.348 nan 8.230 nan 0.000 0.441 156 Q N 0.128 119.912 119.800 -0.027 0.000 2.364 156 Q HA -0.025 4.314 4.340 -0.002 0.000 0.207 156 Q C 1.518 177.512 176.000 -0.011 0.000 0.970 156 Q CA 0.815 56.607 55.803 -0.018 0.000 0.888 156 Q CB -0.372 28.357 28.738 -0.015 0.000 0.951 156 Q HN 0.437 nan 8.270 nan 0.000 0.469 157 A N 1.199 124.014 122.820 -0.009 0.000 2.748 157 A HA -0.276 4.043 4.320 -0.002 0.000 0.297 157 A C 0.746 178.329 177.584 -0.001 0.000 1.508 157 A CA 1.165 53.201 52.037 -0.002 0.000 0.799 157 A CB -2.441 16.560 19.000 0.001 0.000 1.011 157 A HN 0.593 nan 8.150 nan 0.000 0.500 158 N N -1.294 117.404 118.700 -0.004 0.000 2.235 158 N HA 0.054 4.793 4.740 -0.002 0.000 0.209 158 N C 0.674 176.180 175.510 -0.006 0.000 1.122 158 N CA -0.298 52.749 53.050 -0.005 0.000 0.845 158 N CB 0.106 38.589 38.487 -0.006 0.000 1.004 158 N HN 0.673 nan 8.380 nan 0.000 0.499 159 R N 1.548 122.046 120.500 -0.003 0.000 2.619 159 R HA -0.075 4.264 4.340 -0.002 0.000 0.268 159 R C -0.624 175.669 176.300 -0.011 0.000 0.990 159 R CA 0.145 56.242 56.100 -0.005 0.000 1.092 159 R CB 0.322 30.623 30.300 0.001 0.000 0.935 159 R HN 0.083 nan 8.270 nan 0.000 0.415 160 D N 4.945 125.333 120.400 -0.021 0.000 2.419 160 D HA 0.063 4.702 4.640 -0.002 0.000 0.236 160 D C -1.900 174.386 176.300 -0.023 0.000 1.165 160 D CA -0.789 53.193 54.000 -0.031 0.000 0.882 160 D CB 0.381 41.146 40.800 -0.058 0.000 1.201 160 D HN 0.392 nan 8.370 nan 0.000 0.443 161 P HA 0.153 nan 4.420 nan 0.000 0.275 161 P C -0.788 176.503 177.300 -0.014 0.000 1.266 161 P CA -0.399 62.693 63.100 -0.013 0.000 0.793 161 P CB 0.530 32.223 31.700 -0.012 0.000 1.074 162 D N -0.168 120.229 120.400 -0.005 0.000 2.479 162 D HA 0.273 4.912 4.640 -0.002 0.000 0.218 162 D C 0.113 176.412 176.300 -0.001 0.000 1.131 162 D CA 0.112 54.111 54.000 -0.001 0.000 0.916 162 D CB -0.050 40.752 40.800 0.004 0.000 1.022 162 D HN 0.216 nan 8.370 nan 0.000 0.515 163 T N -0.588 113.964 114.554 -0.004 0.000 2.892 163 T HA 0.703 5.052 4.350 -0.002 0.000 0.280 163 T C 0.487 175.190 174.700 0.004 0.000 1.004 163 T CA -1.038 61.060 62.100 -0.004 0.000 0.950 163 T CB 0.855 69.716 68.868 -0.012 0.000 1.309 163 T HN 0.233 nan 8.240 nan 0.000 0.592 164 A N 0.765 123.587 122.820 0.004 0.000 2.462 164 A HA 0.461 4.780 4.320 -0.002 0.000 0.243 164 A C 0.181 177.775 177.584 0.017 0.000 1.076 164 A CA -0.501 51.541 52.037 0.009 0.000 0.773 164 A CB -0.577 18.427 19.000 0.006 0.000 1.010 164 A HN 0.592 nan 8.150 nan 0.000 0.493 165 I N 2.110 122.696 120.570 0.027 0.000 2.588 165 I HA 0.105 4.274 4.170 -0.002 0.000 0.283 165 I C 0.373 176.518 176.117 0.048 0.000 1.119 165 I CA -0.312 61.020 61.300 0.054 0.000 1.419 165 I CB 0.622 38.647 38.000 0.042 0.000 1.394 165 I HN 0.593 nan 8.210 nan 0.000 0.562 166 D N 5.471 125.914 120.400 0.072 0.000 2.412 166 D HA 0.126 4.765 4.640 -0.002 0.000 0.224 166 D C 0.688 177.027 176.300 0.065 0.000 1.093 166 D CA -0.289 53.742 54.000 0.050 0.000 0.850 166 D CB 0.897 41.716 40.800 0.032 0.000 1.046 166 D HN 0.323 nan 8.370 nan 0.000 0.507 167 D N 3.001 123.423 120.400 0.037 0.000 2.123 167 D HA -0.181 4.458 4.640 -0.002 0.000 0.196 167 D C 1.747 178.066 176.300 0.032 0.000 0.992 167 D CA 1.272 55.288 54.000 0.026 0.000 0.833 167 D CB 0.052 40.858 40.800 0.011 0.000 0.954 167 D HN 0.579 nan 8.370 nan 0.000 0.455 168 A N 0.721 123.560 122.820 0.031 0.000 1.908 168 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 168 A C 2.181 179.794 177.584 0.048 0.000 1.181 168 A CA 1.796 53.851 52.037 0.030 0.000 0.627 168 A CB -0.588 18.425 19.000 0.022 0.000 0.818 168 A HN 0.112 nan 8.150 nan 0.000 0.445 169 Q N -0.307 119.534 119.800 0.069 0.000 2.119 169 Q HA -0.068 4.271 4.340 -0.002 0.000 0.201 169 Q C 1.913 178.035 176.000 0.203 0.000 0.972 169 Q CA 1.775 57.647 55.803 0.116 0.000 0.847 169 Q CB -0.509 28.285 28.738 0.092 0.000 0.903 169 Q HN 0.381 nan 8.270 nan 0.000 0.433 170 V N 0.252 120.255 119.914 0.148 0.000 2.307 170 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 170 V C 2.179 178.277 176.094 0.007 0.000 1.045 170 V CA 2.094 64.390 62.300 -0.008 0.000 1.024 170 V CB -0.576 31.200 31.823 -0.078 0.000 0.651 170 V HN 0.426 nan 8.190 nan 0.000 0.449 171 E N 0.066 120.281 120.200 0.025 0.000 2.038 171 E HA -0.234 4.115 4.350 -0.002 0.000 0.195 171 E C 2.239 178.866 176.600 0.046 0.000 1.000 171 E CA 1.560 57.976 56.400 0.027 0.000 0.803 171 E CB -0.268 29.446 29.700 0.023 0.000 0.750 171 E HN 0.461 nan 8.360 nan 0.000 0.448 172 L N 0.699 121.955 121.223 0.054 0.000 2.013 172 L HA -0.252 4.087 4.340 -0.002 0.000 0.212 172 L C 1.872 178.780 176.870 0.063 0.000 1.073 172 L CA 1.754 56.627 54.840 0.056 0.000 0.753 172 L CB -0.400 41.690 42.059 0.051 0.000 0.890 172 L HN 0.287 nan 8.230 nan 0.000 0.432 173 D N -0.418 120.028 120.400 0.078 0.000 2.144 173 D HA -0.119 4.520 4.640 -0.002 0.000 0.200 173 D C 2.128 178.461 176.300 0.055 0.000 0.978 173 D CA 1.307 55.348 54.000 0.068 0.000 0.833 173 D CB 0.063 40.942 40.800 0.131 0.000 0.961 173 D HN 0.366 nan 8.370 nan 0.000 0.470 174 A N 0.694 123.562 122.820 0.081 0.000 1.873 174 A HA -0.218 4.101 4.320 -0.002 0.000 0.215 174 A C 2.168 179.892 177.584 0.233 0.000 1.186 174 A CA 1.630 53.773 52.037 0.177 0.000 0.616 174 A CB -0.585 18.500 19.000 0.142 0.000 0.823 174 A HN 0.095 nan 8.150 nan 0.000 0.442 175 Q N -0.046 119.850 119.800 0.160 0.000 2.124 175 Q HA -0.050 4.289 4.340 -0.002 0.000 0.202 175 Q C 2.053 178.165 176.000 0.187 0.000 0.977 175 Q CA 2.117 58.041 55.803 0.201 0.000 0.850 175 Q CB -0.678 28.138 28.738 0.130 0.000 0.901 175 Q HN 0.565 nan 8.270 nan 0.000 0.429 176 A N 0.023 122.901 122.820 0.097 0.000 1.902 176 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 176 A C 2.130 179.703 177.584 -0.018 0.000 1.181 176 A CA 1.454 53.510 52.037 0.031 0.000 0.623 176 A CB -0.778 18.218 19.000 -0.007 0.000 0.818 176 A HN 0.444 nan 8.150 nan 0.000 0.443 177 L N -2.057 119.133 121.223 -0.055 0.000 2.056 177 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 177 L C 2.508 179.452 176.870 0.124 0.000 1.078 177 L CA 1.307 55.986 54.840 -0.268 0.000 0.749 177 L CB -0.572 41.245 42.059 -0.402 0.000 0.901 177 L HN 0.450 nan 8.230 nan 0.000 0.433 178 F N 1.343 121.423 119.950 0.216 0.000 2.069 178 F HA -0.258 4.268 4.527 -0.002 0.000 0.298 178 F C 2.595 178.479 175.800 0.141 0.000 1.113 178 F CA 1.706 59.869 58.000 0.271 0.000 1.214 178 F CB -0.541 38.551 39.000 0.153 0.000 0.978 178 F HN 0.093 nan 8.300 nan 0.000 0.474 179 Q N -0.550 119.288 119.800 0.064 0.000 2.224 179 Q HA -0.057 4.283 4.340 -0.002 0.000 0.203 179 Q C 2.220 178.210 176.000 -0.016 0.000 0.970 179 Q CA 1.186 56.949 55.803 -0.066 0.000 0.865 179 Q CB -0.372 28.355 28.738 -0.018 0.000 0.922 179 Q HN 0.467 nan 8.270 nan 0.000 0.445 180 A N 0.008 122.848 122.820 0.034 0.000 2.119 180 A HA 0.122 4.441 4.320 -0.002 0.000 0.216 180 A C 1.650 179.376 177.584 0.238 0.000 1.152 180 A CA 1.233 53.328 52.037 0.096 0.000 0.708 180 A CB -0.064 18.955 19.000 0.033 0.000 0.805 180 A HN 0.427 nan 8.150 nan 0.000 0.460 181 G N -1.343 107.612 108.800 0.258 0.000 2.472 181 G HA2 0.157 4.116 3.960 -0.002 0.000 0.199 181 G HA3 0.157 4.116 3.960 -0.002 0.000 0.199 181 G C 1.082 176.034 174.900 0.087 0.000 1.547 181 G CA 0.443 45.691 45.100 0.246 0.000 0.701 181 G HN 0.175 nan 8.290 nan 0.000 0.623 182 E N 0.951 121.216 120.200 0.110 0.000 2.085 182 E HA -0.021 4.328 4.350 -0.002 0.000 0.194 182 E C 2.358 178.904 176.600 -0.090 0.000 0.994 182 E CA 0.649 57.067 56.400 0.030 0.000 0.801 182 E CB -0.229 29.590 29.700 0.198 0.000 0.743 182 E HN 0.369 nan 8.360 nan 0.000 0.453 183 L N 0.313 121.390 121.223 -0.244 0.000 2.627 183 L HA 0.077 4.416 4.340 -0.002 0.000 0.233 183 L C 1.092 177.885 176.870 -0.128 0.000 1.144 183 L CA 0.310 54.994 54.840 -0.260 0.000 0.892 183 L CB -0.058 41.740 42.059 -0.435 0.000 1.039 183 L HN -0.137 nan 8.230 nan 0.000 0.442 184 K N 0.763 121.118 120.400 -0.075 0.000 2.316 184 K HA 0.604 4.923 4.320 -0.002 0.000 0.251 184 K C -0.678 175.903 176.600 -0.032 0.000 0.934 184 K CA -0.576 55.686 56.287 -0.042 0.000 0.802 184 K CB 2.431 34.920 32.500 -0.017 0.000 1.171 184 K HN -0.072 nan 8.250 nan 0.000 0.426 185 A N 2.116 124.920 122.820 -0.027 0.000 2.354 185 A HA 0.581 4.900 4.320 -0.002 0.000 0.281 185 A C 0.439 178.008 177.584 -0.026 0.000 1.174 185 A CA 0.787 52.809 52.037 -0.024 0.000 0.828 185 A CB -0.305 18.684 19.000 -0.019 0.000 1.099 185 A HN 0.939 nan 8.150 nan 0.000 0.516 186 G N 1.776 110.556 108.800 -0.034 0.000 2.681 186 G HA2 0.175 4.134 3.960 -0.002 0.000 0.220 186 G HA3 0.175 4.134 3.960 -0.002 0.000 0.220 186 G C -0.259 174.612 174.900 -0.050 0.000 1.353 186 G CA -0.262 44.813 45.100 -0.043 0.000 0.872 186 G HN 1.640 nan 8.290 nan 0.000 0.557 187 T N -0.307 114.206 114.554 -0.068 0.000 2.903 187 T HA 0.559 4.908 4.350 -0.002 0.000 0.299 187 T C -1.182 173.483 174.700 -0.058 0.000 1.093 187 T CA -0.256 61.802 62.100 -0.071 0.000 1.002 187 T CB 2.170 70.926 68.868 -0.186 0.000 1.127 187 T HN 0.715 nan 8.240 nan 0.000 0.488 188 D N 1.208 121.626 120.400 0.029 0.000 2.557 188 D HA 0.264 4.903 4.640 -0.002 0.000 0.236 188 D C 0.787 177.114 176.300 0.045 0.000 1.154 188 D CA -0.439 53.577 54.000 0.027 0.000 0.985 188 D CB 0.630 41.471 40.800 0.069 0.000 1.010 188 D HN 0.449 nan 8.370 nan 0.000 0.516 189 E N 1.060 121.135 120.200 -0.209 0.000 2.160 189 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 189 E C 1.554 178.077 176.600 -0.128 0.000 0.991 189 E CA 0.916 57.117 56.400 -0.333 0.000 0.810 189 E CB 0.109 29.238 29.700 -0.952 0.000 0.742 189 E HN 0.612 nan 8.360 nan 0.000 0.466 190 E N 0.842 120.995 120.200 -0.077 0.000 2.085 190 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 190 E C 1.685 178.348 176.600 0.105 0.000 0.994 190 E CA 1.106 57.576 56.400 0.116 0.000 0.801 190 E CB 0.159 29.949 29.700 0.150 0.000 0.743 190 E HN -0.046 nan 8.360 nan 0.000 0.453 191 K N -0.212 120.243 120.400 0.092 0.000 2.103 191 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 191 K C 1.914 178.531 176.600 0.027 0.000 1.052 191 K CA 0.882 57.196 56.287 0.044 0.000 0.945 191 K CB -0.298 32.202 32.500 -0.001 0.000 0.722 191 K HN 0.202 nan 8.250 nan 0.000 0.443 192 F N 1.148 121.079 119.950 -0.031 0.000 2.113 192 F HA -0.083 4.443 4.527 -0.002 0.000 0.297 192 F C 2.262 178.059 175.800 -0.005 0.000 1.103 192 F CA 0.925 58.907 58.000 -0.030 0.000 1.248 192 F CB -0.349 38.611 39.000 -0.067 0.000 0.999 192 F HN -0.094 nan 8.300 nan 0.000 0.475 193 I N -0.654 120.036 120.570 0.199 0.000 2.163 193 I HA -0.338 3.831 4.170 -0.002 0.000 0.243 193 I C 2.261 178.434 176.117 0.094 0.000 1.085 193 I CA 1.752 63.134 61.300 0.137 0.000 1.347 193 I CB -0.828 37.263 38.000 0.152 0.000 1.044 193 I HN 0.131 nan 8.210 nan 0.000 0.408 194 T N 0.999 115.600 114.554 0.077 0.000 2.737 194 T HA -0.096 4.253 4.350 -0.002 0.000 0.265 194 T C 1.924 176.643 174.700 0.032 0.000 1.038 194 T CA 1.347 63.474 62.100 0.046 0.000 1.144 194 T CB -0.220 68.669 68.868 0.036 0.000 0.866 194 T HN 0.221 nan 8.240 nan 0.000 0.434 195 I N 0.424 121.007 120.570 0.022 0.000 2.202 195 I HA -0.103 4.066 4.170 -0.002 0.000 0.242 195 I C 2.056 178.200 176.117 0.045 0.000 1.091 195 I CA 0.769 62.078 61.300 0.016 0.000 1.368 195 I CB -0.192 37.789 38.000 -0.032 0.000 1.058 195 I HN 0.151 nan 8.210 nan 0.000 0.410 196 L N 0.426 121.691 121.223 0.069 0.000 2.109 196 L HA -0.039 4.300 4.340 -0.002 0.000 0.207 196 L C 2.436 179.351 176.870 0.075 0.000 1.086 196 L CA 1.842 56.743 54.840 0.103 0.000 0.760 196 L CB -1.714 40.430 42.059 0.141 0.000 0.910 196 L HN 0.225 nan 8.230 nan 0.000 0.437 197 G N -2.276 106.560 108.800 0.059 0.000 2.551 197 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.216 197 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.216 197 G C 1.464 176.378 174.900 0.024 0.000 1.137 197 G CA 1.068 46.191 45.100 0.040 0.000 0.798 197 G HN 0.455 nan 8.290 nan 0.000 0.536 198 T N -2.830 111.736 114.554 0.020 0.000 2.959 198 T HA 0.323 4.672 4.350 -0.002 0.000 0.254 198 T C 1.025 175.719 174.700 -0.010 0.000 1.003 198 T CA -0.503 61.599 62.100 0.003 0.000 0.950 198 T CB 0.496 69.363 68.868 -0.003 0.000 1.090 198 T HN -0.064 nan 8.240 nan 0.000 0.503 199 R N 3.148 123.648 120.500 -0.000 0.000 2.615 199 R HA 0.447 4.786 4.340 -0.002 0.000 0.270 199 R C 0.881 177.181 176.300 0.000 0.000 1.081 199 R CA 0.089 56.180 56.100 -0.015 0.000 1.154 199 R CB 0.719 31.060 30.300 0.068 0.000 1.063 199 R HN 0.609 nan 8.270 nan 0.000 0.519 200 S N -0.310 115.381 115.700 -0.014 0.000 2.580 200 S HA 0.001 4.470 4.470 -0.002 0.000 0.266 200 S C 1.475 176.079 174.600 0.007 0.000 1.354 200 S CA -0.722 57.478 58.200 0.001 0.000 1.008 200 S CB 0.712 63.910 63.200 -0.003 0.000 0.898 200 S HN 0.312 nan 8.310 nan 0.000 0.555 201 V N 2.232 122.141 119.914 -0.009 0.000 2.358 201 V HA -0.147 3.972 4.120 -0.002 0.000 0.246 201 V C 2.937 178.993 176.094 -0.063 0.000 1.047 201 V CA 2.248 64.527 62.300 -0.036 0.000 1.035 201 V CB -1.354 30.464 31.823 -0.009 0.000 0.658 201 V HN 1.079 nan 8.190 nan 0.000 0.452 202 S N -0.363 115.322 115.700 -0.026 0.000 2.383 202 S HA -0.288 4.181 4.470 -0.002 0.000 0.227 202 S C 1.925 176.497 174.600 -0.047 0.000 1.026 202 S CA 1.755 59.935 58.200 -0.032 0.000 0.981 202 S CB -0.678 62.520 63.200 -0.004 0.000 0.818 202 S HN 0.791 nan 8.310 nan 0.000 0.472 203 H N 1.846 120.849 119.070 -0.112 0.000 2.299 203 H HA 0.159 4.714 4.556 -0.001 0.000 0.302 203 H C 1.876 177.081 175.328 -0.206 0.000 1.078 203 H CA 1.790 57.765 56.048 -0.122 0.000 1.323 203 H CB -0.504 29.202 29.762 -0.093 0.000 1.381 203 H HN 0.318 nan 8.280 nan 0.000 0.498 204 L N -0.059 121.001 121.223 -0.271 0.000 2.191 204 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 204 L C 2.597 178.850 176.870 -1.028 0.000 1.103 204 L CA 1.176 55.646 54.840 -0.617 0.000 0.769 204 L CB -0.288 41.454 42.059 -0.528 0.000 0.908 204 L HN 0.307 nan 8.230 nan 0.000 0.438 205 R N -0.743 119.380 120.500 -0.628 0.000 2.115 205 R HA -0.054 4.285 4.340 -0.002 0.000 0.226 205 R C 2.376 178.515 176.300 -0.268 0.000 1.100 205 R CA 0.666 56.500 56.100 -0.444 0.000 0.980 205 R CB -0.071 30.125 30.300 -0.173 0.000 0.875 205 R HN 0.239 nan 8.270 nan 0.000 0.445 206 R N 0.105 120.442 120.500 -0.272 0.000 2.115 206 R HA -0.011 4.328 4.340 -0.002 0.000 0.226 206 R C 2.141 178.332 176.300 -0.181 0.000 1.100 206 R CA 0.850 56.840 56.100 -0.184 0.000 0.980 206 R CB -0.323 29.869 30.300 -0.180 0.000 0.875 206 R HN 0.115 nan 8.270 nan 0.000 0.445 207 V N 0.901 120.627 119.914 -0.314 0.000 2.427 207 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 207 V C 2.086 178.239 176.094 0.099 0.000 1.051 207 V CA 1.358 63.550 62.300 -0.180 0.000 1.048 207 V CB -0.559 31.093 31.823 -0.285 0.000 0.666 207 V HN 0.051 nan 8.190 nan 0.000 0.456 208 F N 0.767 120.697 119.950 -0.033 0.000 2.134 208 F HA -0.120 4.406 4.527 -0.002 0.000 0.299 208 F C 2.271 178.117 175.800 0.076 0.000 1.097 208 F CA 1.243 59.257 58.000 0.022 0.000 1.264 208 F CB -1.105 37.896 39.000 0.002 0.000 1.001 208 F HN 0.263 nan 8.300 nan 0.000 0.479 209 D N -0.029 120.506 120.400 0.225 0.000 2.077 209 D HA -0.145 4.494 4.640 -0.002 0.000 0.196 209 D C 2.214 178.562 176.300 0.081 0.000 0.986 209 D CA 1.252 55.325 54.000 0.121 0.000 0.829 209 D CB -0.376 40.459 40.800 0.059 0.000 0.983 209 D HN 0.015 nan 8.370 nan 0.000 0.453 210 K N -0.054 120.380 120.400 0.056 0.000 2.113 210 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 210 K C 2.103 178.713 176.600 0.017 0.000 1.047 210 K CA 1.033 57.329 56.287 0.016 0.000 0.928 210 K CB -0.684 31.817 32.500 0.001 0.000 0.716 210 K HN 0.219 nan 8.250 nan 0.000 0.446 211 Y N 0.026 120.317 120.300 -0.015 0.000 2.293 211 Y HA -0.138 4.411 4.550 -0.001 0.000 0.291 211 Y C 2.028 177.895 175.900 -0.056 0.000 1.137 211 Y CA 1.916 59.997 58.100 -0.031 0.000 1.202 211 Y CB -0.203 38.284 38.460 0.045 0.000 0.990 211 Y HN 0.226 nan 8.280 nan 0.000 0.537 212 M N -0.365 119.242 119.600 0.013 0.000 2.099 212 M HA -0.129 4.350 4.480 -0.002 0.000 0.262 212 M C 2.042 178.233 176.300 -0.181 0.000 1.067 212 M CA 2.420 57.687 55.300 -0.055 0.000 1.124 212 M CB -1.090 31.532 32.600 0.037 0.000 1.353 212 M HN 0.093 nan 8.290 nan 0.000 0.410 213 T N 1.214 115.685 114.554 -0.139 0.000 2.607 213 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 213 T C 1.828 176.385 174.700 -0.238 0.000 1.049 213 T CA 2.451 64.460 62.100 -0.151 0.000 1.162 213 T CB -0.496 68.312 68.868 -0.100 0.000 0.863 213 T HN 0.475 nan 8.240 nan 0.000 0.424 214 I N 1.135 121.514 120.570 -0.318 0.000 2.163 214 I HA -0.184 3.985 4.170 -0.002 0.000 0.243 214 I C 2.595 178.302 176.117 -0.684 0.000 1.085 214 I CA 1.718 62.747 61.300 -0.451 0.000 1.347 214 I CB -0.212 37.481 38.000 -0.512 0.000 1.044 214 I HN 0.343 nan 8.210 nan 0.000 0.408 215 S N -0.835 114.360 115.700 -0.842 0.000 2.502 215 S HA 0.265 4.734 4.470 -0.002 0.000 0.215 215 S C 1.653 175.977 174.600 -0.460 0.000 1.009 215 S CA 0.407 58.135 58.200 -0.786 0.000 0.908 215 S CB 0.930 63.583 63.200 -0.912 0.000 0.801 215 S HN 0.576 nan 8.310 nan 0.000 0.505 216 G N 0.387 108.940 108.800 -0.412 0.000 2.199 216 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.254 216 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.254 216 G C -0.123 174.519 174.900 -0.430 0.000 0.982 216 G CA 0.361 45.213 45.100 -0.414 0.000 0.632 216 G HN 0.505 nan 8.290 nan 0.000 0.529 217 F N 0.653 120.531 119.950 -0.120 0.000 2.523 217 F HA 0.717 5.244 4.527 -0.001 0.000 0.329 217 F C 0.551 176.402 175.800 0.085 0.000 1.061 217 F CA -1.044 56.962 58.000 0.009 0.000 0.967 217 F CB 1.281 40.346 39.000 0.107 0.000 1.218 217 F HN -0.123 nan 8.300 nan 0.000 0.480 218 Q N 1.413 121.408 119.800 0.324 0.000 2.230 218 Q HA 0.206 4.545 4.340 -0.002 0.000 0.248 218 Q C 1.174 177.313 176.000 0.232 0.000 0.915 218 Q CA -0.349 55.583 55.803 0.214 0.000 0.900 218 Q CB 1.846 30.639 28.738 0.092 0.000 1.229 218 Q HN 0.775 nan 8.270 nan 0.000 0.439 219 I N 2.454 123.080 120.570 0.093 0.000 2.315 219 I HA -0.309 3.860 4.170 -0.002 0.000 0.251 219 I C 1.405 177.449 176.117 -0.121 0.000 1.125 219 I CA 1.694 62.909 61.300 -0.142 0.000 1.392 219 I CB 0.127 37.858 38.000 -0.448 0.000 1.065 219 I HN 0.646 nan 8.210 nan 0.000 0.424 220 E N 0.563 120.686 120.200 -0.129 0.000 2.118 220 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 220 E C 2.095 178.661 176.600 -0.056 0.000 0.992 220 E CA 1.808 58.144 56.400 -0.106 0.000 0.804 220 E CB -0.218 29.429 29.700 -0.089 0.000 0.741 220 E HN 0.637 nan 8.360 nan 0.000 0.458 221 E N -0.249 119.952 120.200 0.002 0.000 2.072 221 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 221 E C 2.048 178.586 176.600 -0.104 0.000 0.985 221 E CA 1.398 57.796 56.400 -0.003 0.000 0.801 221 E CB -0.167 29.606 29.700 0.121 0.000 0.750 221 E HN 0.171 nan 8.360 nan 0.000 0.452 222 T N 1.914 116.410 114.554 -0.097 0.000 2.708 222 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 222 T C 2.021 176.630 174.700 -0.151 0.000 1.037 222 T CA 0.870 62.880 62.100 -0.148 0.000 1.146 222 T CB -0.226 68.675 68.868 0.054 0.000 0.865 222 T HN 0.109 nan 8.240 nan 0.000 0.435 223 I N 1.316 121.804 120.570 -0.138 0.000 2.151 223 I HA -0.253 3.916 4.170 -0.002 0.000 0.243 223 I C 2.513 178.518 176.117 -0.186 0.000 1.080 223 I CA 1.795 62.972 61.300 -0.206 0.000 1.339 223 I CB -0.451 37.453 38.000 -0.160 0.000 1.039 223 I HN 0.271 nan 8.210 nan 0.000 0.409 224 D N 0.627 120.946 120.400 -0.136 0.000 2.144 224 D HA -0.173 4.466 4.640 -0.002 0.000 0.199 224 D C 2.298 178.526 176.300 -0.120 0.000 0.984 224 D CA 1.435 55.368 54.000 -0.112 0.000 0.834 224 D CB 0.090 40.843 40.800 -0.078 0.000 0.955 224 D HN 0.136 nan 8.370 nan 0.000 0.465 225 R N -0.199 120.216 120.500 -0.142 0.000 2.073 225 R HA 0.006 4.345 4.340 -0.002 0.000 0.229 225 R C 2.210 178.421 176.300 -0.148 0.000 1.120 225 R CA 1.118 57.131 56.100 -0.144 0.000 0.967 225 R CB -0.005 30.173 30.300 -0.204 0.000 0.862 225 R HN 0.198 nan 8.270 nan 0.000 0.436 226 E N 0.029 120.116 120.200 -0.188 0.000 2.076 226 E HA -0.046 4.303 4.350 -0.002 0.000 0.190 226 E C 1.051 177.515 176.600 -0.226 0.000 0.979 226 E CA 1.271 57.540 56.400 -0.219 0.000 0.807 226 E CB 0.019 29.526 29.700 -0.322 0.000 0.761 226 E HN 0.371 nan 8.360 nan 0.000 0.454 227 T N -1.387 113.028 114.554 -0.232 0.000 2.919 227 T HA 0.597 4.946 4.350 -0.002 0.000 0.282 227 T C 0.200 174.816 174.700 -0.140 0.000 1.020 227 T CA -0.590 61.390 62.100 -0.199 0.000 0.994 227 T CB 2.131 70.858 68.868 -0.235 0.000 1.180 227 T HN 0.069 nan 8.240 nan 0.000 0.566 228 S N -1.551 114.078 115.700 -0.118 0.000 2.656 228 S HA 0.805 5.274 4.470 -0.002 0.000 0.273 228 S C 0.630 175.172 174.600 -0.098 0.000 1.168 228 S CA -0.136 58.007 58.200 -0.096 0.000 0.817 228 S CB 0.867 64.020 63.200 -0.077 0.000 1.146 228 S HN 2.398 nan 8.310 nan 0.000 0.475 229 G N 2.137 110.879 108.800 -0.098 0.000 2.564 229 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.273 229 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.273 229 G C 0.472 175.264 174.900 -0.179 0.000 1.242 229 G CA 0.555 45.580 45.100 -0.124 0.000 0.951 229 G HN 0.841 nan 8.290 nan 0.000 0.564 230 N N -0.398 118.130 118.700 -0.287 0.000 2.166 230 N HA -0.077 4.662 4.740 -0.002 0.000 0.186 230 N C 2.337 177.643 175.510 -0.340 0.000 1.019 230 N CA 1.601 54.337 53.050 -0.523 0.000 0.856 230 N CB -0.385 37.394 38.487 -1.180 0.000 0.993 230 N HN 0.528 nan 8.380 nan 0.000 0.426 231 L N 1.937 123.068 121.223 -0.154 0.000 2.083 231 L HA -0.113 4.226 4.340 -0.002 0.000 0.209 231 L C 2.224 179.067 176.870 -0.044 0.000 1.083 231 L CA 1.701 56.549 54.840 0.014 0.000 0.752 231 L CB -0.559 41.519 42.059 0.032 0.000 0.899 231 L HN 0.190 nan 8.230 nan 0.000 0.433 232 E N -0.725 119.417 120.200 -0.097 0.000 2.031 232 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 232 E C 1.862 178.413 176.600 -0.083 0.000 0.994 232 E CA 1.344 57.681 56.400 -0.105 0.000 0.800 232 E CB -0.058 29.575 29.700 -0.111 0.000 0.752 232 E HN 0.574 nan 8.360 nan 0.000 0.447 233 N N 1.122 119.771 118.700 -0.086 0.000 2.069 233 N HA -0.192 4.547 4.740 -0.002 0.000 0.191 233 N C 2.044 177.542 175.510 -0.020 0.000 1.031 233 N CA 0.825 53.840 53.050 -0.059 0.000 0.852 233 N CB -0.502 37.940 38.487 -0.076 0.000 1.018 233 N HN 0.252 nan 8.380 nan 0.000 0.423 234 L N 0.898 122.132 121.223 0.018 0.000 1.994 234 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 234 L C 2.130 179.007 176.870 0.012 0.000 1.071 234 L CA 1.118 56.009 54.840 0.084 0.000 0.745 234 L CB -0.312 41.895 42.059 0.247 0.000 0.892 234 L HN 0.136 nan 8.230 nan 0.000 0.431 235 L N -0.623 120.599 121.223 -0.002 0.000 2.079 235 L HA -0.280 4.059 4.340 -0.002 0.000 0.210 235 L C 2.513 179.345 176.870 -0.063 0.000 1.081 235 L CA 1.091 55.917 54.840 -0.024 0.000 0.752 235 L CB -0.411 41.620 42.059 -0.047 0.000 0.896 235 L HN 0.330 nan 8.230 nan 0.000 0.433 236 L N -0.653 120.523 121.223 -0.078 0.000 2.027 236 L HA -0.183 4.156 4.340 -0.002 0.000 0.206 236 L C 2.902 179.691 176.870 -0.134 0.000 1.074 236 L CA 1.128 55.911 54.840 -0.095 0.000 0.745 236 L CB -0.682 41.336 42.059 -0.069 0.000 0.898 236 L HN 0.242 nan 8.230 nan 0.000 0.433 237 A N -0.292 122.428 122.820 -0.167 0.000 1.883 237 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 237 A C 2.321 179.632 177.584 -0.456 0.000 1.186 237 A CA 1.994 53.768 52.037 -0.439 0.000 0.624 237 A CB -0.891 17.932 19.000 -0.294 0.000 0.822 237 A HN 0.201 nan 8.150 nan 0.000 0.444 238 V N -0.496 119.293 119.914 -0.207 0.000 2.261 238 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 238 V C 2.588 178.656 176.094 -0.044 0.000 1.047 238 V CA 2.018 64.255 62.300 -0.106 0.000 1.015 238 V CB -0.822 30.991 31.823 -0.017 0.000 0.642 238 V HN 0.373 nan 8.190 nan 0.000 0.446 239 V N -0.348 119.538 119.914 -0.046 0.000 2.287 239 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 239 V C 2.437 178.520 176.094 -0.018 0.000 1.053 239 V CA 2.235 64.511 62.300 -0.039 0.000 1.027 239 V CB -0.702 30.954 31.823 -0.278 0.000 0.646 239 V HN 0.522 nan 8.190 nan 0.000 0.447 240 K N -0.021 120.326 120.400 -0.088 0.000 2.026 240 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 240 K C 2.402 179.017 176.600 0.025 0.000 1.048 240 K CA 1.797 58.074 56.287 -0.017 0.000 0.929 240 K CB -0.351 32.161 32.500 0.020 0.000 0.713 240 K HN 0.366 nan 8.250 nan 0.000 0.439 241 S N 0.826 116.459 115.700 -0.111 0.000 2.383 241 S HA -0.070 4.399 4.470 -0.002 0.000 0.227 241 S C 1.809 176.450 174.600 0.069 0.000 1.026 241 S CA 0.815 59.008 58.200 -0.012 0.000 0.981 241 S CB -0.150 62.986 63.200 -0.108 0.000 0.818 241 S HN 0.164 nan 8.310 nan 0.000 0.472 242 I N 1.848 122.476 120.570 0.097 0.000 2.286 242 I HA -0.124 4.045 4.170 -0.002 0.000 0.248 242 I C 2.375 178.584 176.117 0.153 0.000 1.115 242 I CA 1.361 62.743 61.300 0.136 0.000 1.392 242 I CB -1.019 37.112 38.000 0.218 0.000 1.065 242 I HN 0.281 nan 8.210 nan 0.000 0.418 243 R N 0.281 120.905 120.500 0.207 0.000 2.062 243 R HA -0.026 4.313 4.340 -0.002 0.000 0.229 243 R C 0.756 177.129 176.300 0.123 0.000 1.128 243 R CA 1.248 57.456 56.100 0.179 0.000 0.960 243 R CB -0.069 30.336 30.300 0.175 0.000 0.855 243 R HN 0.313 nan 8.270 nan 0.000 0.432 244 S N -1.034 114.743 115.700 0.128 0.000 2.550 244 S HA 0.181 4.650 4.470 -0.002 0.000 0.274 244 S C 0.439 175.138 174.600 0.165 0.000 1.110 244 S CA -0.714 57.561 58.200 0.125 0.000 1.013 244 S CB 0.568 63.834 63.200 0.110 0.000 1.152 244 S HN 0.146 nan 8.310 nan 0.000 0.450 245 I N 4.271 124.935 120.570 0.157 0.000 2.127 245 I HA -0.026 4.143 4.170 -0.002 0.000 0.241 245 I C -0.821 175.423 176.117 0.212 0.000 1.075 245 I CA 0.998 62.422 61.300 0.206 0.000 1.334 245 I CB -0.923 37.174 38.000 0.161 0.000 1.040 245 I HN 0.480 nan 8.210 nan 0.000 0.405 246 P HA -0.241 nan 4.420 nan 0.000 0.215 246 P C 1.495 178.883 177.300 0.148 0.000 1.157 246 P CA 2.180 65.360 63.100 0.133 0.000 0.874 246 P CB -0.095 31.669 31.700 0.108 0.000 0.790 247 A N -1.296 121.618 122.820 0.156 0.000 1.908 247 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 247 A C 2.342 180.052 177.584 0.209 0.000 1.181 247 A CA 1.770 53.906 52.037 0.165 0.000 0.627 247 A CB -1.991 17.088 19.000 0.132 0.000 0.818 247 A HN 0.198 nan 8.150 nan 0.000 0.445 248 Y N 0.491 120.862 120.300 0.118 0.000 2.224 248 Y HA -0.108 4.441 4.550 -0.002 0.000 0.289 248 Y C 1.812 177.797 175.900 0.141 0.000 1.146 248 Y CA 1.689 59.859 58.100 0.117 0.000 1.182 248 Y CB -0.329 38.184 38.460 0.089 0.000 0.983 248 Y HN 0.206 nan 8.280 nan 0.000 0.524 249 L N -0.395 120.756 121.223 -0.120 0.000 2.179 249 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 249 L C 2.748 179.610 176.870 -0.015 0.000 1.096 249 L CA 0.876 55.609 54.840 -0.179 0.000 0.779 249 L CB -0.893 41.161 42.059 -0.009 0.000 0.922 249 L HN 0.286 nan 8.230 nan 0.000 0.443 250 A N -0.141 122.755 122.820 0.126 0.000 1.972 250 A HA -0.247 4.072 4.320 -0.002 0.000 0.219 250 A C 2.263 180.020 177.584 0.288 0.000 1.169 250 A CA 1.828 54.049 52.037 0.307 0.000 0.635 250 A CB -0.379 18.843 19.000 0.370 0.000 0.810 250 A HN 0.483 nan 8.150 nan 0.000 0.446 251 E N -0.737 119.590 120.200 0.212 0.000 2.112 251 E HA -0.135 4.214 4.350 -0.002 0.000 0.190 251 E C 2.046 178.802 176.600 0.261 0.000 0.979 251 E CA 1.385 57.954 56.400 0.281 0.000 0.814 251 E CB -0.131 29.788 29.700 0.364 0.000 0.762 251 E HN 0.626 nan 8.360 nan 0.000 0.460 252 T N -0.543 114.014 114.554 0.005 0.000 2.995 252 T HA -0.035 4.314 4.350 -0.002 0.000 0.269 252 T C 1.909 176.653 174.700 0.073 0.000 1.091 252 T CA 0.487 62.584 62.100 -0.005 0.000 1.128 252 T CB -0.114 68.610 68.868 -0.241 0.000 0.891 252 T HN 0.129 nan 8.240 nan 0.000 0.492 253 L N -0.713 120.559 121.223 0.082 0.000 2.005 253 L HA 0.063 4.402 4.340 -0.002 0.000 0.207 253 L C 2.439 179.384 176.870 0.124 0.000 1.072 253 L CA 1.844 56.733 54.840 0.081 0.000 0.744 253 L CB -0.668 41.433 42.059 0.070 0.000 0.895 253 L HN 0.309 nan 8.230 nan 0.000 0.433 254 Y N -0.190 120.153 120.300 0.071 0.000 2.102 254 Y HA -0.376 4.173 4.550 -0.002 0.000 0.280 254 Y C 2.317 178.048 175.900 -0.282 0.000 1.178 254 Y CA 1.925 59.894 58.100 -0.219 0.000 1.146 254 Y CB -0.529 37.146 38.460 -1.307 0.000 0.968 254 Y HN 0.101 nan 8.280 nan 0.000 0.504 255 Y N -0.329 119.957 120.300 -0.023 0.000 2.497 255 Y HA -0.053 4.496 4.550 -0.002 0.000 0.292 255 Y C 2.449 178.291 175.900 -0.096 0.000 1.137 255 Y CA 0.698 58.764 58.100 -0.056 0.000 1.285 255 Y CB -0.676 37.822 38.460 0.062 0.000 0.991 255 Y HN 0.292 nan 8.280 nan 0.000 0.556 256 A N -0.603 122.234 122.820 0.028 0.000 1.968 256 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 256 A C 2.035 179.586 177.584 -0.056 0.000 1.169 256 A CA 1.628 53.668 52.037 0.005 0.000 0.638 256 A CB -0.347 18.659 19.000 0.010 0.000 0.812 256 A HN 0.441 nan 8.150 nan 0.000 0.446 257 M N -1.303 118.210 119.600 -0.146 0.000 2.718 257 M HA 0.077 4.556 4.480 -0.002 0.000 0.259 257 M C 1.980 178.123 176.300 -0.262 0.000 1.240 257 M CA 1.140 56.337 55.300 -0.171 0.000 1.210 257 M CB -0.104 32.396 32.600 -0.166 0.000 1.281 257 M HN 0.384 nan 8.290 nan 0.000 0.515 258 K N 1.397 121.483 120.400 -0.524 0.000 2.148 258 K HA -0.145 4.174 4.320 -0.002 0.000 0.213 258 K C 1.161 177.591 176.600 -0.283 0.000 1.050 258 K CA 1.822 57.734 56.287 -0.625 0.000 0.932 258 K CB -1.014 30.793 32.500 -1.156 0.000 0.717 258 K HN 0.316 nan 8.250 nan 0.000 0.462 259 G N -0.332 108.360 108.800 -0.180 0.000 2.332 259 G HA2 0.165 4.124 3.960 -0.002 0.000 0.311 259 G HA3 0.165 4.124 3.960 -0.002 0.000 0.311 259 G C 0.978 175.841 174.900 -0.062 0.000 1.392 259 G CA 0.367 45.424 45.100 -0.073 0.000 1.110 259 G HN 0.511 nan 8.290 nan 0.000 0.594 260 A N -0.686 122.116 122.820 -0.029 0.000 1.861 260 A HA 0.367 4.686 4.320 -0.002 0.000 0.214 260 A C 2.335 179.905 177.584 -0.023 0.000 1.322 260 A CA 2.104 54.129 52.037 -0.021 0.000 0.601 260 A CB -1.326 17.670 19.000 -0.007 0.000 0.966 260 A HN 1.149 nan 8.150 nan 0.000 0.471 261 G N -1.709 107.085 108.800 -0.009 0.000 2.713 261 G HA2 0.400 4.359 3.960 -0.002 0.000 0.170 261 G HA3 0.400 4.359 3.960 -0.002 0.000 0.170 261 G C 0.070 174.966 174.900 -0.006 0.000 1.724 261 G CA 1.441 46.540 45.100 -0.002 0.000 0.892 261 G HN 0.915 nan 8.290 nan 0.000 0.376 262 T N -0.907 113.655 114.554 0.013 0.000 2.957 262 T HA 0.380 4.729 4.350 -0.002 0.000 0.336 262 T C -2.025 172.701 174.700 0.043 0.000 1.462 262 T CA -0.617 61.495 62.100 0.019 0.000 1.073 262 T CB 2.209 71.102 68.868 0.040 0.000 1.319 262 T HN 0.302 nan 8.240 nan 0.000 0.485 263 D N 0.951 121.377 120.400 0.044 0.000 2.485 263 D HA 0.277 4.916 4.640 -0.002 0.000 0.221 263 D C 0.531 176.889 176.300 0.098 0.000 1.112 263 D CA -0.424 53.615 54.000 0.065 0.000 0.911 263 D CB 0.455 41.285 40.800 0.050 0.000 1.019 263 D HN 0.376 nan 8.370 nan 0.000 0.516 264 D N 1.300 121.778 120.400 0.130 0.000 2.178 264 D HA -0.171 4.468 4.640 -0.002 0.000 0.202 264 D C 1.442 177.877 176.300 0.225 0.000 0.974 264 D CA 0.776 54.891 54.000 0.192 0.000 0.841 264 D CB -0.006 40.897 40.800 0.171 0.000 0.953 264 D HN 0.699 nan 8.370 nan 0.000 0.478 265 H N 0.372 119.486 119.070 0.074 0.000 2.387 265 H HA -0.083 4.472 4.556 -0.002 0.000 0.299 265 H C 1.573 176.951 175.328 0.084 0.000 1.090 265 H CA 1.360 57.453 56.048 0.075 0.000 1.332 265 H CB 0.507 30.301 29.762 0.053 0.000 1.386 265 H HN -0.036 nan 8.280 nan 0.000 0.516 266 T N 1.238 115.827 114.554 0.059 0.000 2.857 266 T HA -0.105 4.244 4.350 -0.002 0.000 0.266 266 T C 1.964 176.687 174.700 0.038 0.000 1.048 266 T CA 0.731 62.816 62.100 -0.025 0.000 1.139 266 T CB -0.212 68.643 68.868 -0.021 0.000 0.874 266 T HN 0.123 nan 8.240 nan 0.000 0.455 267 L N 1.250 122.516 121.223 0.072 0.000 2.017 267 L HA 0.056 4.395 4.340 -0.002 0.000 0.208 267 L C 2.102 179.024 176.870 0.087 0.000 1.073 267 L CA 1.530 56.403 54.840 0.054 0.000 0.745 267 L CB -0.836 41.258 42.059 0.057 0.000 0.894 267 L HN 0.266 nan 8.230 nan 0.000 0.432 268 I N -0.786 119.886 120.570 0.170 0.000 2.113 268 I HA -0.329 3.840 4.170 -0.002 0.000 0.238 268 I C 2.733 178.971 176.117 0.201 0.000 1.070 268 I CA 1.591 63.007 61.300 0.194 0.000 1.332 268 I CB -0.399 37.752 38.000 0.252 0.000 1.044 268 I HN 0.292 nan 8.210 nan 0.000 0.402 269 R N 0.771 121.423 120.500 0.254 0.000 2.103 269 R HA -0.183 4.156 4.340 -0.002 0.000 0.242 269 R C 2.173 178.600 176.300 0.211 0.000 1.142 269 R CA 2.001 58.273 56.100 0.286 0.000 0.960 269 R CB -0.204 30.155 30.300 0.099 0.000 0.858 269 R HN 0.207 nan 8.270 nan 0.000 0.439 270 V N 0.984 120.961 119.914 0.106 0.000 2.407 270 V HA -0.194 3.925 4.120 -0.002 0.000 0.245 270 V C 2.421 178.553 176.094 0.063 0.000 1.041 270 V CA 1.178 63.522 62.300 0.073 0.000 1.040 270 V CB -0.345 31.492 31.823 0.023 0.000 0.671 270 V HN 0.302 nan 8.190 nan 0.000 0.455 271 I N 0.008 120.602 120.570 0.039 0.000 2.179 271 I HA -0.164 4.005 4.170 -0.002 0.000 0.242 271 I C 2.474 178.597 176.117 0.011 0.000 1.088 271 I CA 1.512 62.815 61.300 0.004 0.000 1.357 271 I CB -0.856 37.125 38.000 -0.031 0.000 1.051 271 I HN 0.171 nan 8.210 nan 0.000 0.409 272 V N 1.414 121.341 119.914 0.021 0.000 2.244 272 V HA -0.246 3.873 4.120 -0.002 0.000 0.244 272 V C 2.723 178.812 176.094 -0.008 0.000 1.042 272 V CA 2.125 64.394 62.300 -0.052 0.000 1.006 272 V CB -0.909 30.805 31.823 -0.182 0.000 0.641 272 V HN 0.554 nan 8.190 nan 0.000 0.446 273 S N 0.472 116.264 115.700 0.153 0.000 2.402 273 S HA -0.223 4.246 4.470 -0.002 0.000 0.233 273 S C 1.883 176.559 174.600 0.127 0.000 1.030 273 S CA 1.279 59.618 58.200 0.232 0.000 1.003 273 S CB -0.380 63.021 63.200 0.334 0.000 0.813 273 S HN 0.540 nan 8.310 nan 0.000 0.477 274 R N 1.157 121.712 120.500 0.093 0.000 2.334 274 R HA 0.219 4.558 4.340 -0.002 0.000 0.212 274 R C 2.489 178.822 176.300 0.054 0.000 0.897 274 R CA 0.803 56.948 56.100 0.075 0.000 1.056 274 R CB -0.596 29.749 30.300 0.075 0.000 1.046 274 R HN 0.730 nan 8.270 nan 0.000 0.513 275 S N 1.398 117.116 115.700 0.031 0.000 2.392 275 S HA -0.196 4.273 4.470 -0.002 0.000 0.232 275 S C 1.256 175.870 174.600 0.023 0.000 1.041 275 S CA 1.373 59.583 58.200 0.015 0.000 1.026 275 S CB -0.143 63.046 63.200 -0.018 0.000 0.845 275 S HN 0.422 nan 8.310 nan 0.000 0.465 276 E N -0.195 120.018 120.200 0.022 0.000 2.548 276 E HA 0.412 4.761 4.350 -0.002 0.000 0.206 276 E C 0.888 177.511 176.600 0.037 0.000 1.005 276 E CA -0.083 56.329 56.400 0.021 0.000 0.951 276 E CB 0.251 29.953 29.700 0.003 0.000 1.035 276 E HN 0.582 nan 8.360 nan 0.000 0.470 277 I N 0.834 121.437 120.570 0.055 0.000 3.744 277 I HA -0.011 4.159 4.170 -0.002 0.000 0.240 277 I C 0.542 176.708 176.117 0.082 0.000 1.096 277 I CA 0.362 61.701 61.300 0.065 0.000 1.558 277 I CB 0.591 38.634 38.000 0.072 0.000 1.531 277 I HN -0.015 nan 8.210 nan 0.000 0.459 278 D N 0.075 120.532 120.400 0.095 0.000 2.712 278 D HA 0.046 4.685 4.640 -0.002 0.000 0.300 278 D C 1.113 177.489 176.300 0.127 0.000 1.521 278 D CA -0.243 53.829 54.000 0.120 0.000 0.790 278 D CB -0.352 40.514 40.800 0.110 0.000 1.155 278 D HN 0.058 nan 8.370 nan 0.000 0.456 279 L N -0.223 121.071 121.223 0.117 0.000 2.265 279 L HA 0.122 4.461 4.340 -0.002 0.000 0.215 279 L C 1.539 178.484 176.870 0.126 0.000 1.117 279 L CA 1.280 56.179 54.840 0.097 0.000 0.782 279 L CB -0.644 41.457 42.059 0.070 0.000 0.914 279 L HN 0.179 nan 8.230 nan 0.000 0.441 280 F N 0.209 120.181 119.950 0.036 0.000 2.206 280 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 280 F C 2.004 177.839 175.800 0.059 0.000 1.090 280 F CA 1.829 59.854 58.000 0.042 0.000 1.323 280 F CB -0.371 38.652 39.000 0.038 0.000 1.028 280 F HN 0.239 nan 8.300 nan 0.000 0.492 281 N N 0.655 119.385 118.700 0.050 0.000 2.188 281 N HA -0.121 4.618 4.740 -0.002 0.000 0.184 281 N C 1.937 177.430 175.510 -0.027 0.000 1.018 281 N CA 1.747 54.785 53.050 -0.020 0.000 0.858 281 N CB -0.295 38.249 38.487 0.095 0.000 0.989 281 N HN 0.305 nan 8.380 nan 0.000 0.426 282 I N 0.708 121.294 120.570 0.027 0.000 2.208 282 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 282 I C 2.380 178.535 176.117 0.063 0.000 1.097 282 I CA 1.085 62.424 61.300 0.066 0.000 1.363 282 I CB -0.144 37.895 38.000 0.066 0.000 1.051 282 I HN 0.120 nan 8.210 nan 0.000 0.413 283 R N 0.856 121.336 120.500 -0.033 0.000 2.080 283 R HA -0.213 4.126 4.340 -0.002 0.000 0.236 283 R C 2.342 178.632 176.300 -0.018 0.000 1.137 283 R CA 1.770 57.841 56.100 -0.047 0.000 0.943 283 R CB -0.195 30.025 30.300 -0.134 0.000 0.846 283 R HN 0.255 nan 8.270 nan 0.000 0.431 284 K N 0.149 120.446 120.400 -0.173 0.000 2.032 284 K HA -0.161 4.158 4.320 -0.002 0.000 0.209 284 K C 1.986 178.591 176.600 0.008 0.000 1.048 284 K CA 1.439 57.649 56.287 -0.128 0.000 0.927 284 K CB 0.017 32.386 32.500 -0.219 0.000 0.712 284 K HN 0.132 nan 8.250 nan 0.000 0.441 285 E N -0.151 120.079 120.200 0.050 0.000 2.204 285 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 285 E C 1.777 178.481 176.600 0.174 0.000 0.989 285 E CA 0.763 57.217 56.400 0.089 0.000 0.824 285 E CB -0.101 29.664 29.700 0.108 0.000 0.756 285 E HN 0.274 nan 8.360 nan 0.000 0.477 286 F N 1.494 121.510 119.950 0.110 0.000 2.206 286 F HA -0.085 4.441 4.527 -0.001 0.000 0.298 286 F C 2.509 178.440 175.800 0.218 0.000 1.090 286 F CA 1.151 59.292 58.000 0.237 0.000 1.323 286 F CB 0.159 39.232 39.000 0.121 0.000 1.028 286 F HN -0.138 nan 8.300 nan 0.000 0.492 287 R N 0.546 121.219 120.500 0.289 0.000 2.061 287 R HA -0.143 4.196 4.340 -0.002 0.000 0.230 287 R C 2.282 178.604 176.300 0.036 0.000 1.140 287 R CA 1.655 57.856 56.100 0.167 0.000 0.940 287 R CB -0.342 30.024 30.300 0.110 0.000 0.839 287 R HN 0.232 nan 8.270 nan 0.000 0.429 288 K N 0.246 120.645 120.400 -0.002 0.000 2.015 288 K HA -0.198 4.121 4.320 -0.002 0.000 0.216 288 K C 1.808 178.307 176.600 -0.168 0.000 1.052 288 K CA 2.413 58.661 56.287 -0.066 0.000 0.937 288 K CB -0.250 32.215 32.500 -0.057 0.000 0.719 288 K HN 0.272 nan 8.250 nan 0.000 0.446 289 N N -0.920 117.614 118.700 -0.277 0.000 2.376 289 N HA -0.022 4.717 4.740 -0.002 0.000 0.177 289 N C 0.713 175.630 175.510 -0.989 0.000 1.024 289 N CA 0.695 53.370 53.050 -0.625 0.000 0.893 289 N CB 0.231 38.271 38.487 -0.746 0.000 0.980 289 N HN 0.065 nan 8.380 nan 0.000 0.439 290 F N -0.736 118.974 119.950 -0.401 0.000 2.688 290 F HA 0.522 5.049 4.527 -0.001 0.000 0.310 290 F C 1.331 177.007 175.800 -0.207 0.000 1.098 290 F CA -0.099 57.614 58.000 -0.477 0.000 1.228 290 F CB 0.388 38.832 39.000 -0.926 0.000 1.042 290 F HN -0.084 nan 8.300 nan 0.000 0.557 291 A N -0.717 122.092 122.820 -0.018 0.000 3.870 291 A HA -0.271 4.048 4.320 -0.002 0.000 0.246 291 A C 0.909 178.554 177.584 0.101 0.000 0.669 291 A CA 1.936 53.992 52.037 0.031 0.000 1.221 291 A CB -2.380 16.632 19.000 0.020 0.000 1.199 291 A HN 0.292 nan 8.150 nan 0.000 0.685 292 T N 0.708 115.374 114.554 0.187 0.000 2.925 292 T HA 0.620 4.969 4.350 -0.002 0.000 0.285 292 T C 0.281 175.186 174.700 0.342 0.000 1.021 292 T CA 0.148 62.384 62.100 0.227 0.000 1.042 292 T CB 1.657 70.673 68.868 0.246 0.000 1.037 292 T HN 1.582 nan 8.240 nan 0.000 0.481 293 S N 1.281 117.117 115.700 0.227 0.000 2.593 293 S HA 0.159 4.628 4.470 -0.002 0.000 0.269 293 S C 1.223 175.910 174.600 0.145 0.000 1.334 293 S CA -0.794 57.526 58.200 0.200 0.000 1.015 293 S CB 0.310 63.575 63.200 0.108 0.000 0.912 293 S HN 0.589 nan 8.310 nan 0.000 0.541 294 L N 1.531 122.700 121.223 -0.091 0.000 2.083 294 L HA 0.022 4.361 4.340 -0.002 0.000 0.209 294 L C 2.030 178.781 176.870 -0.198 0.000 1.083 294 L CA 1.780 56.295 54.840 -0.541 0.000 0.752 294 L CB -1.573 40.127 42.059 -0.599 0.000 0.899 294 L HN 0.887 nan 8.230 nan 0.000 0.433 295 Y N 0.565 120.765 120.300 -0.167 0.000 2.030 295 Y HA -0.329 4.220 4.550 -0.002 0.000 0.274 295 Y C 2.796 178.645 175.900 -0.085 0.000 1.153 295 Y CA 1.997 60.032 58.100 -0.108 0.000 1.115 295 Y CB -0.899 37.527 38.460 -0.058 0.000 0.969 295 Y HN 0.328 nan 8.280 nan 0.000 0.488 296 S N 0.003 115.843 115.700 0.233 0.000 2.387 296 S HA -0.333 4.136 4.470 -0.002 0.000 0.230 296 S C 2.096 176.745 174.600 0.081 0.000 1.035 296 S CA 1.866 60.143 58.200 0.128 0.000 1.014 296 S CB -0.608 62.638 63.200 0.077 0.000 0.836 296 S HN 0.575 nan 8.310 nan 0.000 0.466 297 M N 0.976 120.605 119.600 0.049 0.000 2.156 297 M HA 0.080 4.559 4.480 -0.002 0.000 0.264 297 M C 1.823 178.084 176.300 -0.064 0.000 1.067 297 M CA 1.342 56.644 55.300 0.004 0.000 1.131 297 M CB -0.236 32.380 32.600 0.027 0.000 1.368 297 M HN 0.223 nan 8.290 nan 0.000 0.416 298 I N -0.220 120.280 120.570 -0.118 0.000 2.179 298 I HA -0.319 3.850 4.170 -0.002 0.000 0.242 298 I C 2.333 178.379 176.117 -0.118 0.000 1.088 298 I CA 1.350 62.553 61.300 -0.162 0.000 1.357 298 I CB -0.602 37.254 38.000 -0.240 0.000 1.051 298 I HN 0.315 nan 8.210 nan 0.000 0.409 299 K N 1.156 121.523 120.400 -0.055 0.000 2.173 299 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 299 K C 1.875 178.468 176.600 -0.011 0.000 1.046 299 K CA 1.791 58.075 56.287 -0.005 0.000 0.929 299 K CB -0.275 32.295 32.500 0.116 0.000 0.720 299 K HN 0.427 nan 8.250 nan 0.000 0.453 300 G N -0.904 107.889 108.800 -0.011 0.000 2.744 300 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.211 300 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.211 300 G C 0.759 175.646 174.900 -0.022 0.000 1.146 300 G CA 0.325 45.420 45.100 -0.010 0.000 0.787 300 G HN 0.288 nan 8.290 nan 0.000 0.534 301 D N -0.414 119.962 120.400 -0.041 0.000 2.338 301 D HA 0.111 4.750 4.640 -0.002 0.000 0.208 301 D C 1.805 178.090 176.300 -0.025 0.000 0.997 301 D CA 0.841 54.819 54.000 -0.037 0.000 0.880 301 D CB 0.520 41.287 40.800 -0.056 0.000 0.980 301 D HN 0.367 nan 8.370 nan 0.000 0.509 302 T N -2.359 112.157 114.554 -0.064 0.000 2.910 302 T HA 0.715 5.064 4.350 -0.002 0.000 0.279 302 T C 0.102 174.785 174.700 -0.029 0.000 0.989 302 T CA -0.416 61.643 62.100 -0.069 0.000 0.968 302 T CB 1.858 70.545 68.868 -0.302 0.000 1.135 302 T HN 0.040 nan 8.240 nan 0.000 0.562 303 S N -1.727 113.985 115.700 0.019 0.000 2.683 303 S HA 0.718 5.187 4.470 -0.002 0.000 0.269 303 S C 0.470 175.103 174.600 0.055 0.000 1.165 303 S CA -0.046 58.167 58.200 0.022 0.000 0.840 303 S CB 0.557 63.774 63.200 0.029 0.000 1.169 303 S HN 2.528 nan 8.310 nan 0.000 0.490 304 G N 1.173 109.977 108.800 0.007 0.000 2.569 304 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.259 304 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.259 304 G C -0.029 174.819 174.900 -0.085 0.000 1.263 304 G CA 0.622 45.705 45.100 -0.029 0.000 0.928 304 G HN 0.892 nan 8.290 nan 0.000 0.572 305 D N -0.820 119.451 120.400 -0.214 0.000 2.277 305 D HA -0.016 4.623 4.640 -0.002 0.000 0.208 305 D C 1.849 178.064 176.300 -0.142 0.000 0.962 305 D CA 1.481 55.233 54.000 -0.412 0.000 0.865 305 D CB -0.058 40.086 40.800 -1.094 0.000 0.939 305 D HN 0.401 nan 8.370 nan 0.000 0.510 306 Y N 2.879 123.132 120.300 -0.079 0.000 2.053 306 Y HA -0.267 4.282 4.550 -0.002 0.000 0.277 306 Y C 2.266 178.196 175.900 0.051 0.000 1.159 306 Y CA 1.664 59.848 58.100 0.140 0.000 1.125 306 Y CB -0.349 38.167 38.460 0.093 0.000 0.969 306 Y HN -0.154 nan 8.280 nan 0.000 0.492 307 K N 0.364 120.698 120.400 -0.109 0.000 2.097 307 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 307 K C 2.055 178.556 176.600 -0.166 0.000 1.049 307 K CA 1.633 57.781 56.287 -0.232 0.000 0.933 307 K CB -0.137 32.283 32.500 -0.133 0.000 0.717 307 K HN 0.266 nan 8.250 nan 0.000 0.442 308 K N 0.241 120.584 120.400 -0.095 0.000 2.057 308 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 308 K C 2.272 178.838 176.600 -0.056 0.000 1.050 308 K CA 1.137 57.378 56.287 -0.078 0.000 0.935 308 K CB -0.191 32.265 32.500 -0.072 0.000 0.715 308 K HN 0.252 nan 8.250 nan 0.000 0.439 309 A N 1.804 124.638 122.820 0.023 0.000 1.858 309 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 309 A C 2.157 179.715 177.584 -0.044 0.000 1.190 309 A CA 1.162 53.240 52.037 0.069 0.000 0.617 309 A CB -0.648 18.505 19.000 0.256 0.000 0.827 309 A HN 0.104 nan 8.150 nan 0.000 0.443 310 L N -0.121 121.039 121.223 -0.104 0.000 1.978 310 L HA -0.208 4.131 4.340 -0.002 0.000 0.218 310 L C 2.578 179.302 176.870 -0.245 0.000 1.075 310 L CA 1.865 56.589 54.840 -0.193 0.000 0.767 310 L CB -1.138 40.723 42.059 -0.329 0.000 0.890 310 L HN 0.440 nan 8.230 nan 0.000 0.434 311 L N -1.644 119.394 121.223 -0.308 0.000 2.127 311 L HA -0.261 4.078 4.340 -0.002 0.000 0.211 311 L C 2.474 179.114 176.870 -0.383 0.000 1.089 311 L CA 0.937 55.480 54.840 -0.496 0.000 0.757 311 L CB -0.491 41.264 42.059 -0.507 0.000 0.899 311 L HN 0.289 nan 8.230 nan 0.000 0.434 312 L N -0.852 120.251 121.223 -0.201 0.000 2.156 312 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 312 L C 2.405 179.218 176.870 -0.095 0.000 1.095 312 L CA 0.893 55.666 54.840 -0.112 0.000 0.770 312 L CB -0.159 41.864 42.059 -0.060 0.000 0.914 312 L HN 0.279 nan 8.230 nan 0.000 0.439 313 L N -1.022 120.136 121.223 -0.108 0.000 2.068 313 L HA -0.216 4.123 4.340 -0.002 0.000 0.204 313 L C 2.871 179.693 176.870 -0.079 0.000 1.076 313 L CA 1.129 55.920 54.840 -0.081 0.000 0.753 313 L CB -0.411 41.600 42.059 -0.080 0.000 0.910 313 L HN 0.492 nan 8.230 nan 0.000 0.439 314 C N -0.119 119.100 119.300 -0.134 0.000 2.543 314 C HA 0.303 4.762 4.460 -0.002 0.000 0.281 314 C C 1.820 176.766 174.990 -0.074 0.000 1.276 314 C CA 0.319 59.264 59.018 -0.121 0.000 1.700 314 C CB -1.119 26.500 27.740 -0.201 0.000 2.093 314 C HN 0.684 nan 8.230 nan 0.000 0.488 315 G N -0.245 108.453 108.800 -0.169 0.000 2.601 315 G HA2 0.275 4.234 3.960 -0.002 0.000 0.252 315 G HA3 0.275 4.234 3.960 -0.002 0.000 0.252 315 G C 0.661 175.750 174.900 0.314 0.000 1.294 315 G CA 0.572 45.690 45.100 0.030 0.000 0.912 315 G HN 2.611 nan 8.290 nan 0.000 0.574 316 G N -1.397 107.605 108.800 0.336 0.000 2.392 316 G HA2 0.180 4.139 3.960 -0.002 0.000 0.256 316 G HA3 0.180 4.139 3.960 -0.002 0.000 0.256 316 G C -0.005 175.040 174.900 0.242 0.000 0.920 316 G CA 1.190 46.451 45.100 0.269 0.000 1.316 316 G HN 1.256 nan 8.290 nan 0.000 0.416 317 E N 1.361 121.541 120.200 -0.033 0.000 1.893 317 E HA 0.437 4.786 4.350 -0.002 0.000 0.269 317 E C 0.976 177.482 176.600 -0.157 0.000 1.129 317 E CA 0.164 56.317 56.400 -0.412 0.000 0.904 317 E CB 0.183 29.400 29.700 -0.806 0.000 1.077 317 E HN 0.887 nan 8.360 nan 0.000 0.407 318 D N 1.891 122.253 120.400 -0.063 0.000 4.420 318 D HA -0.109 4.530 4.640 -0.002 0.000 0.119 318 D C -0.610 175.707 176.300 0.029 0.000 0.401 318 D CA 0.398 54.390 54.000 -0.014 0.000 0.584 318 D CB -0.607 40.192 40.800 -0.001 0.000 1.641 318 D HN 0.364 nan 8.370 nan 0.000 0.036 319 D N 0.000 120.430 120.400 0.050 0.000 6.856 319 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 319 D CA 0.000 54.035 54.000 0.058 0.000 0.868 319 D CB 0.000 40.803 40.800 0.005 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683