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 3k8o_1_U DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYKN TAEWLLSHTK HRPQVAIICG SGLGGLTDKL TQAQIFDYSE DATA SEQUENCE IPNFPRSTVP GHAGRLVFGF LNGRACVMMQ GRFHMYEGYP LWKVTFPVRV DATA SEQUENCE FHLLGVDTLV VTNAAGGLNP KFEVGDIMLI RDHINLPGFS GQNPLRGPND DATA SEQUENCE ERFGDRFPAM SDAYDRTMRQ RALSTWKQMG EQRELQEGTY VMVAGPSFET DATA SEQUENCE VAECRVLQKL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESL DATA SEQUENCE EKANHEEVLA AGKQAAQKLE QFVSILMASI PLPDK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.858 175.510 -1.086 0.000 1.280 3 N CA 0.000 52.407 53.050 -1.072 0.000 0.885 3 N CB 0.000 38.217 38.487 -0.450 0.000 1.341 4 G N 1.215 108.870 108.800 -1.910 0.000 2.471 4 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.219 4 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.219 4 G C -0.139 174.269 174.900 -0.819 0.000 1.125 4 G CA 1.009 45.373 45.100 -1.227 0.000 0.775 4 G HN 0.474 nan 8.290 nan 0.000 0.548 5 Y N 1.778 121.752 120.300 -0.544 0.000 2.327 5 Y HA 0.414 4.964 4.550 -0.000 0.000 0.336 5 Y C 1.130 176.901 175.900 -0.214 0.000 1.035 5 Y CA -1.395 56.483 58.100 -0.369 0.000 1.165 5 Y CB 0.683 38.826 38.460 -0.527 0.000 1.181 5 Y HN -0.013 nan 8.280 nan 0.000 0.494 6 T N -1.141 113.437 114.554 0.040 0.000 2.816 6 T HA 0.046 4.396 4.350 -0.000 0.000 0.282 6 T C 0.973 175.836 174.700 0.271 0.000 0.993 6 T CA -0.430 61.750 62.100 0.135 0.000 0.994 6 T CB 0.557 69.482 68.868 0.094 0.000 1.025 6 T HN 0.653 nan 8.240 nan 0.000 0.529 7 Y N 1.023 121.481 120.300 0.263 0.000 2.193 7 Y HA -0.156 4.393 4.550 -0.000 0.000 0.285 7 Y C 2.526 178.575 175.900 0.249 0.000 1.166 7 Y CA 2.039 60.339 58.100 0.332 0.000 1.181 7 Y CB -0.247 38.271 38.460 0.097 0.000 0.976 7 Y HN 0.685 nan 8.280 nan 0.000 0.520 8 E N 0.148 120.488 120.200 0.234 0.000 2.110 8 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 8 E C 1.754 178.398 176.600 0.072 0.000 0.988 8 E CA 1.324 57.802 56.400 0.130 0.000 0.804 8 E CB -0.375 29.398 29.700 0.123 0.000 0.745 8 E HN 0.597 nan 8.360 nan 0.000 0.458 9 D N 0.347 120.779 120.400 0.053 0.000 2.103 9 D HA -0.189 4.451 4.640 -0.000 0.000 0.190 9 D C 2.018 178.333 176.300 0.024 0.000 0.997 9 D CA 1.177 55.180 54.000 0.005 0.000 0.833 9 D CB -0.706 40.077 40.800 -0.028 0.000 0.961 9 D HN 0.245 nan 8.370 nan 0.000 0.447 10 Y N 1.375 121.719 120.300 0.073 0.000 2.081 10 Y HA -0.191 4.359 4.550 -0.000 0.000 0.280 10 Y C 2.475 178.316 175.900 -0.099 0.000 1.163 10 Y CA 1.177 59.246 58.100 -0.051 0.000 1.135 10 Y CB -0.440 37.978 38.460 -0.071 0.000 0.970 10 Y HN -0.053 nan 8.280 nan 0.000 0.498 11 K N -0.149 120.247 120.400 -0.006 0.000 2.063 11 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 11 K C 1.740 178.377 176.600 0.062 0.000 1.048 11 K CA 1.485 57.755 56.287 -0.030 0.000 0.928 11 K CB -0.295 32.169 32.500 -0.059 0.000 0.713 11 K HN 0.345 nan 8.250 nan 0.000 0.442 12 N N 0.216 118.967 118.700 0.085 0.000 2.166 12 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 12 N C 1.721 177.338 175.510 0.178 0.000 1.019 12 N CA 1.341 54.464 53.050 0.122 0.000 0.856 12 N CB -0.502 38.045 38.487 0.099 0.000 0.993 12 N HN 0.164 nan 8.380 nan 0.000 0.426 13 T N 0.972 115.629 114.554 0.173 0.000 2.737 13 T HA -0.019 4.331 4.350 -0.000 0.000 0.265 13 T C 2.010 176.850 174.700 0.233 0.000 1.038 13 T CA 1.362 63.592 62.100 0.217 0.000 1.144 13 T CB -0.309 68.745 68.868 0.309 0.000 0.866 13 T HN 0.326 nan 8.240 nan 0.000 0.434 14 A N 1.577 124.493 122.820 0.160 0.000 1.858 14 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 14 A C 2.179 179.845 177.584 0.138 0.000 1.190 14 A CA 1.756 53.878 52.037 0.141 0.000 0.617 14 A CB -0.695 18.353 19.000 0.081 0.000 0.827 14 A HN 0.549 nan 8.150 nan 0.000 0.443 15 E N -1.645 118.627 120.200 0.120 0.000 2.097 15 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 15 E C 1.708 178.377 176.600 0.116 0.000 1.000 15 E CA 1.502 57.956 56.400 0.091 0.000 0.804 15 E CB -0.247 29.504 29.700 0.084 0.000 0.740 15 E HN 0.828 nan 8.360 nan 0.000 0.454 16 W N 1.073 122.395 121.300 0.036 0.000 2.354 16 W HA -0.191 4.468 4.660 -0.000 0.000 0.315 16 W C 1.839 178.407 176.519 0.082 0.000 1.206 16 W CA 1.437 58.831 57.345 0.082 0.000 1.290 16 W CB -0.313 29.175 29.460 0.047 0.000 1.152 16 W HN -0.018 nan 8.180 nan 0.000 0.489 17 L N -0.241 121.172 121.223 0.318 0.000 1.989 17 L HA -0.288 4.052 4.340 -0.000 0.000 0.211 17 L C 2.439 179.234 176.870 -0.125 0.000 1.071 17 L CA 0.984 55.855 54.840 0.051 0.000 0.749 17 L CB -1.310 40.857 42.059 0.180 0.000 0.890 17 L HN 0.029 nan 8.230 nan 0.000 0.431 18 L N -0.510 120.683 121.223 -0.050 0.000 2.129 18 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 18 L C 2.740 179.510 176.870 -0.167 0.000 1.087 18 L CA 1.711 56.496 54.840 -0.092 0.000 0.757 18 L CB -1.131 40.907 42.059 -0.035 0.000 0.896 18 L HN 0.216 nan 8.230 nan 0.000 0.434 19 S N -2.224 113.332 115.700 -0.239 0.000 2.461 19 S HA -0.104 4.365 4.470 -0.000 0.000 0.228 19 S C 1.626 175.880 174.600 -0.577 0.000 1.005 19 S CA 0.701 58.663 58.200 -0.395 0.000 0.942 19 S CB -0.190 62.722 63.200 -0.480 0.000 0.776 19 S HN 0.640 nan 8.310 nan 0.000 0.514 20 H N -0.757 118.071 119.070 -0.403 0.000 2.705 20 H HA 0.356 4.912 4.556 -0.000 0.000 0.269 20 H C 0.146 175.424 175.328 -0.084 0.000 0.998 20 H CA 0.357 56.203 56.048 -0.338 0.000 1.193 20 H CB 0.975 30.325 29.762 -0.687 0.000 1.485 20 H HN 0.174 nan 8.280 nan 0.000 0.521 21 T N -0.392 114.120 114.554 -0.069 0.000 2.886 21 T HA 0.204 4.554 4.350 -0.000 0.000 0.292 21 T C 0.528 175.145 174.700 -0.140 0.000 1.012 21 T CA -0.714 61.336 62.100 -0.084 0.000 0.982 21 T CB 1.290 69.986 68.868 -0.288 0.000 1.018 21 T HN 0.126 nan 8.240 nan 0.000 0.451 22 K N 1.758 122.078 120.400 -0.133 0.000 2.366 22 K HA 0.058 4.378 4.320 -0.000 0.000 0.198 22 K C 0.516 177.004 176.600 -0.188 0.000 1.044 22 K CA 0.256 56.444 56.287 -0.164 0.000 0.973 22 K CB 0.030 32.427 32.500 -0.172 0.000 0.767 22 K HN 0.608 nan 8.250 nan 0.000 0.475 23 H N 1.429 120.421 119.070 -0.130 0.000 2.848 23 H HA 0.116 4.672 4.556 -0.000 0.000 0.341 23 H C 0.212 175.488 175.328 -0.086 0.000 1.060 23 H CA 0.449 56.427 56.048 -0.117 0.000 1.444 23 H CB 0.645 30.341 29.762 -0.109 0.000 1.446 23 H HN -0.158 nan 8.280 nan 0.000 0.583 24 R N 3.772 124.318 120.500 0.076 0.000 2.443 24 R HA 0.236 4.576 4.340 -0.000 0.000 0.287 24 R C -2.561 173.782 176.300 0.072 0.000 1.425 24 R CA -1.915 54.229 56.100 0.074 0.000 1.300 24 R CB 1.045 31.372 30.300 0.045 0.000 1.129 24 R HN 0.532 nan 8.270 nan 0.000 0.577 25 P HA 0.090 nan 4.420 nan 0.000 0.271 25 P C 0.113 177.421 177.300 0.014 0.000 1.216 25 P CA -0.146 62.972 63.100 0.030 0.000 0.771 25 P CB 1.356 33.065 31.700 0.014 0.000 0.864 26 Q N 1.746 121.542 119.800 -0.006 0.000 2.339 26 Q HA 0.097 4.436 4.340 -0.000 0.000 0.205 26 Q C -0.212 175.777 176.000 -0.020 0.000 0.925 26 Q CA 0.722 56.527 55.803 0.004 0.000 0.898 26 Q CB 0.485 29.232 28.738 0.015 0.000 1.013 26 Q HN 0.305 nan 8.270 nan 0.000 0.504 27 V N 1.138 121.016 119.914 -0.061 0.000 2.604 27 V HA 0.680 4.800 4.120 -0.000 0.000 0.305 27 V C -0.682 175.304 176.094 -0.180 0.000 1.043 27 V CA -0.791 61.460 62.300 -0.082 0.000 0.888 27 V CB 1.456 33.242 31.823 -0.061 0.000 0.995 27 V HN 0.210 nan 8.190 nan 0.000 0.429 28 A N 5.598 128.295 122.820 -0.205 0.000 2.318 28 A HA 0.926 5.246 4.320 -0.000 0.000 0.324 28 A C -0.782 176.682 177.584 -0.199 0.000 1.170 28 A CA -0.508 51.294 52.037 -0.393 0.000 0.810 28 A CB 0.697 19.332 19.000 -0.609 0.000 1.198 28 A HN 0.788 nan 8.150 nan 0.000 0.484 29 I N 3.182 123.631 120.570 -0.202 0.000 2.439 29 I HA 0.311 4.481 4.170 -0.000 0.000 0.285 29 I C -0.797 175.291 176.117 -0.049 0.000 1.021 29 I CA -0.204 61.050 61.300 -0.077 0.000 1.091 29 I CB 1.756 39.727 38.000 -0.048 0.000 1.242 29 I HN 0.503 nan 8.210 nan 0.000 0.439 30 I N 5.512 126.075 120.570 -0.011 0.000 2.291 30 I HA 0.221 4.390 4.170 -0.000 0.000 0.290 30 I C -0.263 175.840 176.117 -0.022 0.000 1.050 30 I CA -0.325 60.978 61.300 0.005 0.000 1.245 30 I CB 0.781 38.788 38.000 0.010 0.000 1.405 30 I HN 0.560 nan 8.210 nan 0.000 0.478 31 C N 6.115 125.417 119.300 0.003 0.000 2.373 31 C HA 0.459 4.918 4.460 -0.000 0.000 0.354 31 C C 1.321 176.322 174.990 0.019 0.000 1.249 31 C CA -0.523 58.495 59.018 -0.000 0.000 1.784 31 C CB -0.585 27.159 27.740 0.007 0.000 2.408 31 C HN 0.934 nan 8.230 nan 0.000 0.542 32 G N 2.498 111.302 108.800 0.007 0.000 2.535 32 G HA2 0.349 4.309 3.960 -0.000 0.000 0.282 32 G HA3 0.349 4.309 3.960 -0.000 0.000 0.282 32 G C -0.083 174.778 174.900 -0.064 0.000 1.350 32 G CA -0.331 44.818 45.100 0.081 0.000 1.039 32 G HN 0.719 nan 8.290 nan 0.000 0.509 33 S N -0.361 115.340 115.700 0.003 0.000 2.811 33 S HA 0.336 4.806 4.470 -0.000 0.000 0.325 33 S C 1.476 176.013 174.600 -0.105 0.000 1.224 33 S CA 1.169 59.284 58.200 -0.143 0.000 1.125 33 S CB -0.038 63.302 63.200 0.234 0.000 0.867 33 S HN 1.931 nan 8.310 nan 0.000 0.512 34 G N 2.822 111.524 108.800 -0.162 0.000 2.205 34 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.261 34 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.261 34 G C 0.509 175.385 174.900 -0.040 0.000 0.980 34 G CA 0.323 45.376 45.100 -0.078 0.000 0.632 34 G HN 0.643 nan 8.290 nan 0.000 0.533 35 L N 1.126 122.326 121.223 -0.038 0.000 2.592 35 L HA 0.312 4.652 4.340 -0.000 0.000 0.227 35 L C 2.744 179.618 176.870 0.008 0.000 1.127 35 L CA 0.525 55.373 54.840 0.014 0.000 0.884 35 L CB -0.342 41.744 42.059 0.044 0.000 1.065 35 L HN 0.248 nan 8.230 nan 0.000 0.457 36 G N 1.098 109.882 108.800 -0.027 0.000 2.545 36 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.222 36 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.222 36 G C 1.558 176.459 174.900 0.002 0.000 1.126 36 G CA 0.922 46.012 45.100 -0.018 0.000 0.754 36 G HN 0.505 nan 8.290 nan 0.000 0.583 37 G N 0.475 109.281 108.800 0.010 0.000 2.537 37 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.220 37 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.220 37 G C 1.608 176.526 174.900 0.029 0.000 1.111 37 G CA 0.488 45.599 45.100 0.018 0.000 0.748 37 G HN 0.478 nan 8.290 nan 0.000 0.564 38 L N 1.087 122.334 121.223 0.041 0.000 2.362 38 L HA -0.040 4.300 4.340 -0.000 0.000 0.219 38 L C 2.884 179.772 176.870 0.029 0.000 1.134 38 L CA 1.373 56.245 54.840 0.054 0.000 0.807 38 L CB -0.360 41.748 42.059 0.083 0.000 0.927 38 L HN 0.359 nan 8.230 nan 0.000 0.447 39 T N -5.425 109.136 114.554 0.012 0.000 3.284 39 T HA -0.032 4.318 4.350 -0.000 0.000 0.252 39 T C 1.017 175.718 174.700 0.002 0.000 1.144 39 T CA 0.236 62.333 62.100 -0.004 0.000 1.021 39 T CB -0.214 68.645 68.868 -0.016 0.000 0.984 39 T HN 0.177 nan 8.240 nan 0.000 0.545 40 D N 1.719 122.126 120.400 0.012 0.000 2.240 40 D HA 0.096 4.736 4.640 -0.000 0.000 0.206 40 D C 1.696 178.007 176.300 0.018 0.000 0.963 40 D CA 0.701 54.709 54.000 0.013 0.000 0.863 40 D CB 0.019 40.828 40.800 0.015 0.000 0.973 40 D HN 0.392 nan 8.370 nan 0.000 0.501 41 K N 0.243 120.656 120.400 0.022 0.000 2.458 41 K HA 0.174 4.494 4.320 -0.000 0.000 0.194 41 K C 0.237 176.860 176.600 0.037 0.000 1.024 41 K CA -0.153 56.150 56.287 0.027 0.000 1.108 41 K CB 0.229 32.745 32.500 0.026 0.000 0.846 41 K HN 0.053 nan 8.250 nan 0.000 0.518 42 L N 2.617 123.859 121.223 0.031 0.000 2.477 42 L HA -0.001 4.339 4.340 -0.000 0.000 0.272 42 L C 0.652 177.565 176.870 0.072 0.000 1.157 42 L CA 0.007 54.872 54.840 0.041 0.000 0.889 42 L CB 0.288 42.346 42.059 -0.002 0.000 1.158 42 L HN 0.208 nan 8.230 nan 0.000 0.473 43 T N 0.289 114.923 114.554 0.134 0.000 2.882 43 T HA 0.301 4.651 4.350 -0.000 0.000 0.287 43 T C 0.225 175.072 174.700 0.244 0.000 0.992 43 T CA -0.667 61.526 62.100 0.157 0.000 1.076 43 T CB 1.417 70.370 68.868 0.141 0.000 0.961 43 T HN 0.625 nan 8.240 nan 0.000 0.490 44 Q N -0.428 119.488 119.800 0.193 0.000 2.453 44 Q HA -0.154 4.186 4.340 -0.000 0.000 0.294 44 Q C 0.346 176.481 176.000 0.225 0.000 1.295 44 Q CA 0.603 56.549 55.803 0.239 0.000 0.853 44 Q CB -2.327 26.624 28.738 0.356 0.000 1.193 44 Q HN 1.150 nan 8.270 nan 0.000 0.461 45 A N 0.640 123.517 122.820 0.095 0.000 2.540 45 A HA 0.237 4.557 4.320 -0.000 0.000 0.239 45 A C 0.263 177.847 177.584 0.000 0.000 1.061 45 A CA 0.338 52.373 52.037 -0.003 0.000 0.758 45 A CB 0.510 19.504 19.000 -0.010 0.000 0.991 45 A HN 0.389 nan 8.150 nan 0.000 0.502 46 Q N 1.357 121.118 119.800 -0.064 0.000 2.333 46 Q HA 0.616 4.955 4.340 -0.000 0.000 0.267 46 Q C -1.485 174.433 176.000 -0.137 0.000 1.012 46 Q CA -0.429 55.324 55.803 -0.083 0.000 0.824 46 Q CB 1.185 29.902 28.738 -0.034 0.000 1.290 46 Q HN 0.724 nan 8.270 nan 0.000 0.449 47 I N 3.817 124.232 120.570 -0.258 0.000 2.362 47 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 47 I C -1.088 174.819 176.117 -0.349 0.000 0.994 47 I CA -0.554 60.631 61.300 -0.191 0.000 1.158 47 I CB 0.867 38.811 38.000 -0.093 0.000 1.315 47 I HN 0.482 nan 8.210 nan 0.000 0.451 48 F N 3.800 123.844 119.950 0.158 0.000 2.426 48 F HA 0.344 4.871 4.527 -0.000 0.000 0.348 48 F C 0.469 176.327 175.800 0.097 0.000 1.124 48 F CA -0.922 57.174 58.000 0.160 0.000 1.008 48 F CB 0.882 40.030 39.000 0.246 0.000 1.139 48 F HN 0.373 nan 8.300 nan 0.000 0.452 49 D N 2.375 122.911 120.400 0.227 0.000 2.414 49 D HA -0.058 4.581 4.640 -0.000 0.000 0.242 49 D C 1.025 177.461 176.300 0.227 0.000 1.129 49 D CA 0.244 54.321 54.000 0.129 0.000 0.885 49 D CB 0.739 41.596 40.800 0.094 0.000 1.198 49 D HN 0.430 nan 8.370 nan 0.000 0.437 50 Y N 1.213 121.583 120.300 0.117 0.000 2.207 50 Y HA -0.254 4.296 4.550 -0.000 0.000 0.287 50 Y C 2.669 178.594 175.900 0.043 0.000 1.156 50 Y CA 1.034 59.202 58.100 0.114 0.000 1.182 50 Y CB -1.200 37.465 38.460 0.342 0.000 0.979 50 Y HN 0.407 nan 8.280 nan 0.000 0.521 51 S N 0.144 115.970 115.700 0.210 0.000 2.387 51 S HA -0.269 4.201 4.470 -0.000 0.000 0.230 51 S C 1.653 176.250 174.600 -0.006 0.000 1.035 51 S CA 1.660 59.916 58.200 0.093 0.000 1.014 51 S CB -0.645 62.604 63.200 0.082 0.000 0.836 51 S HN 0.646 nan 8.310 nan 0.000 0.466 52 E N 1.135 121.332 120.200 -0.005 0.000 2.153 52 E HA 0.026 4.375 4.350 -0.000 0.000 0.194 52 E C 0.235 176.524 176.600 -0.518 0.000 0.988 52 E CA 0.686 57.022 56.400 -0.108 0.000 0.811 52 E CB -0.407 29.361 29.700 0.115 0.000 0.746 52 E HN 0.636 nan 8.360 nan 0.000 0.466 53 I N 2.836 123.095 120.570 -0.518 0.000 2.352 53 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 53 I C -2.269 173.548 176.117 -0.500 0.000 1.036 53 I CA -2.451 58.352 61.300 -0.829 0.000 1.336 53 I CB 0.469 37.967 38.000 -0.837 0.000 1.407 53 I HN -0.305 nan 8.210 nan 0.000 0.497 54 P HA -0.067 nan 4.420 nan 0.000 0.263 54 P C 0.084 177.312 177.300 -0.120 0.000 1.175 54 P CA 0.517 63.429 63.100 -0.313 0.000 0.761 54 P CB 0.211 31.727 31.700 -0.308 0.000 0.794 55 N N -1.070 117.528 118.700 -0.170 0.000 2.857 55 N HA -0.223 4.516 4.740 -0.000 0.000 0.242 55 N C -0.266 174.914 175.510 -0.550 0.000 0.983 55 N CA 0.969 53.807 53.050 -0.353 0.000 0.934 55 N CB -1.627 36.526 38.487 -0.556 0.000 1.115 55 N HN 0.332 nan 8.380 nan 0.000 0.593 56 F N 2.149 121.855 119.950 -0.407 0.000 2.427 56 F HA 0.303 4.830 4.527 -0.000 0.000 0.352 56 F C -1.317 174.240 175.800 -0.404 0.000 1.100 56 F CA -1.589 56.199 58.000 -0.353 0.000 1.191 56 F CB 0.498 39.390 39.000 -0.181 0.000 1.128 56 F HN -0.107 nan 8.300 nan 0.000 0.533 57 P HA 0.200 nan 4.420 nan 0.000 0.274 57 P C -0.929 176.151 177.300 -0.366 0.000 1.256 57 P CA -0.550 62.008 63.100 -0.903 0.000 0.795 57 P CB 0.507 30.958 31.700 -2.080 0.000 1.038 58 R N -0.722 119.712 120.500 -0.111 0.000 2.643 58 R HA 0.554 4.894 4.340 -0.000 0.000 0.272 58 R C -0.723 175.939 176.300 0.604 0.000 0.995 58 R CA -0.590 55.721 56.100 0.353 0.000 1.032 58 R CB 0.178 30.628 30.300 0.249 0.000 1.126 58 R HN 0.212 nan 8.270 nan 0.000 0.505 59 S N 0.985 117.046 115.700 0.602 0.000 2.404 59 S HA 0.098 4.568 4.470 -0.000 0.000 0.309 59 S C 1.051 175.827 174.600 0.294 0.000 1.076 59 S CA -0.476 57.992 58.200 0.446 0.000 1.095 59 S CB 1.020 64.411 63.200 0.319 0.000 0.972 59 S HN 0.725 nan 8.310 nan 0.000 0.484 60 T N 0.125 114.838 114.554 0.265 0.000 3.040 60 T HA 0.085 4.435 4.350 -0.000 0.000 0.252 60 T C 0.878 175.663 174.700 0.141 0.000 1.064 60 T CA 0.096 62.298 62.100 0.170 0.000 1.110 60 T CB -0.151 68.787 68.868 0.117 0.000 0.921 60 T HN 0.416 nan 8.240 nan 0.000 0.480 61 V N 4.573 124.578 119.914 0.151 0.000 2.555 61 V HA 0.465 4.585 4.120 -0.000 0.000 0.286 61 V C -2.640 173.612 176.094 0.264 0.000 1.044 61 V CA -2.298 60.084 62.300 0.136 0.000 1.026 61 V CB 0.827 32.690 31.823 0.066 0.000 0.981 61 V HN 0.204 nan 8.190 nan 0.000 0.480 62 P HA 0.328 nan 4.420 nan 0.000 0.278 62 P C -0.156 177.422 177.300 0.462 0.000 1.238 62 P CA -0.029 63.229 63.100 0.263 0.000 0.794 62 P CB 1.344 33.156 31.700 0.187 0.000 0.955 63 G N 2.212 111.205 108.800 0.321 0.000 2.800 63 G HA2 0.261 4.221 3.960 -0.000 0.000 0.340 63 G HA3 0.261 4.221 3.960 -0.000 0.000 0.340 63 G C -0.478 174.408 174.900 -0.024 0.000 1.089 63 G CA -0.240 44.937 45.100 0.128 0.000 1.144 63 G HN 0.541 nan 8.290 nan 0.000 0.461 64 H N 2.672 121.818 119.070 0.128 0.000 2.685 64 H HA 0.317 4.873 4.556 -0.000 0.000 0.307 64 H C 0.930 176.285 175.328 0.045 0.000 1.017 64 H CA -0.109 55.996 56.048 0.095 0.000 1.237 64 H CB 2.086 31.931 29.762 0.138 0.000 1.409 64 H HN 0.507 nan 8.280 nan 0.000 0.488 65 A N 2.953 125.812 122.820 0.064 0.000 1.902 65 A HA -0.003 4.316 4.320 -0.000 0.000 0.217 65 A C 1.756 179.302 177.584 -0.063 0.000 1.181 65 A CA 1.351 53.390 52.037 0.003 0.000 0.623 65 A CB -0.410 18.572 19.000 -0.030 0.000 0.818 65 A HN 0.993 nan 8.150 nan 0.000 0.443 66 G N -1.130 107.557 108.800 -0.189 0.000 2.270 66 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.224 66 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.224 66 G C -0.160 174.148 174.900 -0.987 0.000 1.079 66 G CA 0.073 44.844 45.100 -0.548 0.000 0.807 66 G HN 0.723 nan 8.290 nan 0.000 0.492 67 R N -1.163 118.859 120.500 -0.796 0.000 2.744 67 R HA 0.734 5.073 4.340 -0.000 0.000 0.279 67 R C -1.037 175.217 176.300 -0.076 0.000 0.977 67 R CA -1.103 54.758 56.100 -0.398 0.000 0.906 67 R CB 2.080 32.298 30.300 -0.136 0.000 1.197 67 R HN 0.158 nan 8.270 nan 0.000 0.463 68 L N 2.280 123.646 121.223 0.237 0.000 2.296 68 L HA 0.464 4.804 4.340 -0.000 0.000 0.286 68 L C -1.183 175.785 176.870 0.163 0.000 1.023 68 L CA -0.527 54.486 54.840 0.288 0.000 0.812 68 L CB 2.003 44.285 42.059 0.371 0.000 1.223 68 L HN 0.387 nan 8.230 nan 0.000 0.421 69 V N 5.185 125.083 119.914 -0.026 0.000 2.483 69 V HA 0.458 4.578 4.120 -0.000 0.000 0.297 69 V C -0.385 175.591 176.094 -0.197 0.000 1.027 69 V CA -0.630 61.648 62.300 -0.038 0.000 0.855 69 V CB 1.252 33.047 31.823 -0.047 0.000 0.995 69 V HN 0.458 nan 8.190 nan 0.000 0.424 70 F N 2.338 122.199 119.950 -0.148 0.000 2.403 70 F HA 0.941 5.468 4.527 -0.000 0.000 0.326 70 F C 1.018 176.435 175.800 -0.639 0.000 1.081 70 F CA 0.568 58.360 58.000 -0.347 0.000 1.041 70 F CB 1.974 40.782 39.000 -0.321 0.000 1.234 70 F HN 0.811 nan 8.300 nan 0.000 0.503 71 G N 0.416 108.880 108.800 -0.560 0.000 2.356 71 G HA2 0.284 4.244 3.960 -0.000 0.000 0.288 71 G HA3 0.284 4.244 3.960 -0.000 0.000 0.288 71 G C -2.221 172.428 174.900 -0.418 0.000 1.302 71 G CA -1.185 43.613 45.100 -0.503 0.000 0.887 71 G HN 0.305 nan 8.290 nan 0.000 0.521 72 F N -0.094 119.879 119.950 0.039 0.000 2.444 72 F HA 0.669 5.196 4.527 -0.000 0.000 0.342 72 F C 0.113 175.920 175.800 0.013 0.000 1.121 72 F CA -0.734 57.293 58.000 0.045 0.000 0.997 72 F CB 2.083 41.123 39.000 0.068 0.000 1.130 72 F HN 0.338 nan 8.300 nan 0.000 0.454 73 L N 4.795 126.101 121.223 0.138 0.000 2.283 73 L HA 0.420 4.760 4.340 -0.000 0.000 0.281 73 L C 0.306 177.222 176.870 0.075 0.000 1.033 73 L CA -0.217 54.670 54.840 0.078 0.000 0.848 73 L CB 0.215 42.287 42.059 0.022 0.000 1.226 73 L HN 0.718 nan 8.230 nan 0.000 0.429 74 N N 3.810 122.552 118.700 0.071 0.000 2.747 74 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 74 N C 0.807 176.350 175.510 0.055 0.000 1.107 74 N CA 1.715 54.791 53.050 0.043 0.000 0.707 74 N CB -1.063 37.432 38.487 0.012 0.000 1.054 74 N HN 1.212 nan 8.380 nan 0.000 0.555 75 G N -1.279 107.585 108.800 0.106 0.000 2.279 75 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.223 75 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.223 75 G C 0.083 175.139 174.900 0.261 0.000 1.015 75 G CA 0.318 45.486 45.100 0.112 0.000 0.621 75 G HN 0.665 nan 8.290 nan 0.000 0.506 76 R N 1.852 122.471 120.500 0.199 0.000 2.347 76 R HA 0.672 5.011 4.340 -0.000 0.000 0.304 76 R C 0.672 177.059 176.300 0.145 0.000 1.072 76 R CA 0.580 56.778 56.100 0.162 0.000 0.980 76 R CB 0.566 30.900 30.300 0.057 0.000 0.986 76 R HN 0.855 nan 8.270 nan 0.000 0.448 77 A N 4.471 127.347 122.820 0.095 0.000 2.444 77 A HA 0.298 4.618 4.320 -0.000 0.000 0.273 77 A C -0.472 177.027 177.584 -0.143 0.000 1.136 77 A CA -0.258 51.681 52.037 -0.164 0.000 0.799 77 A CB -0.248 18.704 19.000 -0.079 0.000 1.081 77 A HN 0.776 nan 8.150 nan 0.000 0.509 78 C N 1.506 120.677 119.300 -0.215 0.000 2.802 78 C HA 0.709 5.169 4.460 -0.000 0.000 0.307 78 C C 0.010 174.837 174.990 -0.273 0.000 1.222 78 C CA -0.646 58.254 59.018 -0.197 0.000 1.580 78 C CB 1.568 29.210 27.740 -0.163 0.000 2.119 78 C HN 0.784 nan 8.230 nan 0.000 0.479 79 V N 4.662 124.337 119.914 -0.398 0.000 2.444 79 V HA 0.632 4.752 4.120 -0.000 0.000 0.294 79 V C -0.717 175.052 176.094 -0.542 0.000 1.022 79 V CA -0.265 61.621 62.300 -0.690 0.000 0.850 79 V CB 1.380 32.588 31.823 -1.024 0.000 0.992 79 V HN 0.908 nan 8.190 nan 0.000 0.426 80 M N 7.245 126.610 119.600 -0.392 0.000 2.364 80 M HA 0.536 5.016 4.480 -0.000 0.000 0.334 80 M C -0.481 175.769 176.300 -0.083 0.000 1.107 80 M CA -0.434 54.740 55.300 -0.210 0.000 0.988 80 M CB 2.156 34.682 32.600 -0.124 0.000 1.673 80 M HN 0.432 nan 8.290 nan 0.000 0.441 81 M N 2.822 122.434 119.600 0.019 0.000 2.497 81 M HA 0.148 4.628 4.480 -0.000 0.000 0.336 81 M C 0.024 176.399 176.300 0.125 0.000 1.378 81 M CA 0.037 55.452 55.300 0.191 0.000 1.375 81 M CB 0.173 32.907 32.600 0.222 0.000 1.337 81 M HN 0.635 nan 8.290 nan 0.000 0.461 82 Q N 3.023 122.875 119.800 0.087 0.000 2.613 82 Q HA 0.334 4.674 4.340 -0.000 0.000 0.228 82 Q C 0.012 176.028 176.000 0.027 0.000 1.318 82 Q CA 0.024 55.839 55.803 0.019 0.000 0.907 82 Q CB 0.130 28.851 28.738 -0.029 0.000 1.593 82 Q HN 0.905 nan 8.270 nan 0.000 0.559 83 G N 2.262 111.126 108.800 0.106 0.000 2.770 83 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 83 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 83 G C -0.930 174.022 174.900 0.088 0.000 1.180 83 G CA -0.472 44.778 45.100 0.249 0.000 0.767 83 G HN 0.679 nan 8.290 nan 0.000 0.646 84 R N -0.413 120.059 120.500 -0.046 0.000 3.150 84 R HA 0.946 5.285 4.340 -0.000 0.000 0.236 84 R C -0.963 174.790 176.300 -0.913 0.000 1.469 84 R CA -1.073 54.661 56.100 -0.610 0.000 1.045 84 R CB 0.826 30.898 30.300 -0.379 0.000 1.481 84 R HN 0.553 nan 8.270 nan 0.000 0.506 85 F N -0.733 118.976 119.950 -0.401 0.000 2.563 85 F HA 0.507 5.033 4.527 -0.000 0.000 0.316 85 F C -0.532 174.918 175.800 -0.585 0.000 1.076 85 F CA -0.888 56.899 58.000 -0.355 0.000 0.921 85 F CB 1.944 40.765 39.000 -0.298 0.000 1.209 85 F HN 0.470 nan 8.300 nan 0.000 0.462 86 H N 1.155 120.181 119.070 -0.073 0.000 2.690 86 H HA 0.403 4.958 4.556 -0.000 0.000 0.368 86 H C 0.756 175.845 175.328 -0.399 0.000 1.150 86 H CA -0.896 54.891 56.048 -0.435 0.000 1.174 86 H CB 2.073 31.107 29.762 -1.214 0.000 1.684 86 H HN 0.718 nan 8.280 nan 0.000 0.538 87 M N 1.108 120.593 119.600 -0.191 0.000 2.159 87 M HA -0.161 4.318 4.480 -0.000 0.000 0.263 87 M C 1.352 177.553 176.300 -0.165 0.000 1.063 87 M CA 1.739 56.958 55.300 -0.134 0.000 1.110 87 M CB -0.094 32.474 32.600 -0.054 0.000 1.374 87 M HN 0.871 nan 8.290 nan 0.000 0.411 88 Y N -1.267 119.010 120.300 -0.038 0.000 2.497 88 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 88 Y C 1.513 177.315 175.900 -0.162 0.000 1.137 88 Y CA 0.761 58.799 58.100 -0.103 0.000 1.285 88 Y CB -0.983 37.407 38.460 -0.118 0.000 0.991 88 Y HN 0.275 nan 8.280 nan 0.000 0.556 89 E N 0.540 120.551 120.200 -0.316 0.000 2.274 89 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 89 E C 1.817 178.100 176.600 -0.528 0.000 0.996 89 E CA 0.877 57.057 56.400 -0.367 0.000 0.840 89 E CB -0.110 29.283 29.700 -0.512 0.000 0.772 89 E HN 0.791 nan 8.360 nan 0.000 0.491 90 G N -0.218 108.300 108.800 -0.469 0.000 2.428 90 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.199 90 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.199 90 G C -0.242 174.438 174.900 -0.367 0.000 1.005 90 G CA -0.337 44.529 45.100 -0.391 0.000 0.671 90 G HN 0.116 nan 8.290 nan 0.000 0.485 91 Y N 2.385 122.535 120.300 -0.249 0.000 2.578 91 Y HA 0.455 5.005 4.550 -0.000 0.000 0.339 91 Y C -1.645 174.006 175.900 -0.416 0.000 1.231 91 Y CA -1.610 56.264 58.100 -0.376 0.000 1.461 91 Y CB -0.272 37.944 38.460 -0.407 0.000 1.323 91 Y HN 0.069 nan 8.280 nan 0.000 0.590 92 P HA 0.162 nan 4.420 nan 0.000 0.276 92 P C 0.475 177.463 177.300 -0.520 0.000 1.244 92 P CA -0.429 62.323 63.100 -0.580 0.000 0.801 92 P CB 0.803 31.842 31.700 -1.101 0.000 1.006 93 L N 0.444 121.496 121.223 -0.285 0.000 2.261 93 L HA -0.127 4.213 4.340 -0.000 0.000 0.216 93 L C 2.099 178.935 176.870 -0.056 0.000 1.114 93 L CA 1.240 56.000 54.840 -0.133 0.000 0.777 93 L CB -0.789 41.247 42.059 -0.039 0.000 0.910 93 L HN 0.620 nan 8.230 nan 0.000 0.440 94 W N -0.106 121.196 121.300 0.005 0.000 2.595 94 W HA -0.040 4.620 4.660 -0.000 0.000 0.257 94 W C 1.770 178.362 176.519 0.122 0.000 1.267 94 W CA 0.163 57.546 57.345 0.064 0.000 1.300 94 W CB -0.526 28.973 29.460 0.066 0.000 1.120 94 W HN 0.117 nan 8.180 nan 0.000 0.618 95 K N 0.971 121.186 120.400 -0.309 0.000 2.168 95 K HA -0.023 4.296 4.320 -0.000 0.000 0.201 95 K C 2.168 178.577 176.600 -0.318 0.000 1.049 95 K CA 0.855 56.949 56.287 -0.323 0.000 0.974 95 K CB -0.157 31.912 32.500 -0.718 0.000 0.792 95 K HN -0.124 nan 8.250 nan 0.000 0.463 96 V N 1.586 121.344 119.914 -0.260 0.000 2.380 96 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 96 V C 2.064 178.136 176.094 -0.037 0.000 1.063 96 V CA 2.400 64.636 62.300 -0.106 0.000 1.055 96 V CB -0.699 31.079 31.823 -0.075 0.000 0.657 96 V HN 0.560 nan 8.190 nan 0.000 0.455 97 T N -3.920 110.609 114.554 -0.040 0.000 3.092 97 T HA 0.090 4.439 4.350 -0.000 0.000 0.258 97 T C 1.393 176.030 174.700 -0.105 0.000 1.031 97 T CA -0.057 61.999 62.100 -0.073 0.000 0.925 97 T CB -0.283 68.544 68.868 -0.068 0.000 1.036 97 T HN 0.300 nan 8.240 nan 0.000 0.544 98 F N 3.956 123.786 119.950 -0.199 0.000 2.115 98 F HA 0.018 4.545 4.527 -0.000 0.000 0.300 98 F C -1.239 174.318 175.800 -0.405 0.000 1.092 98 F CA 0.998 58.853 58.000 -0.241 0.000 1.245 98 F CB -1.077 37.652 39.000 -0.451 0.000 0.995 98 F HN 0.194 nan 8.300 nan 0.000 0.481 99 P HA -0.100 nan 4.420 nan 0.000 0.221 99 P C 2.006 178.537 177.300 -1.282 0.000 1.150 99 P CA 1.436 63.889 63.100 -1.079 0.000 0.800 99 P CB -0.041 31.134 31.700 -0.874 0.000 0.787 100 V N 0.383 119.843 119.914 -0.756 0.000 2.343 100 V HA -0.243 3.876 4.120 -0.000 0.000 0.247 100 V C 2.502 178.364 176.094 -0.387 0.000 1.051 100 V CA 1.689 63.721 62.300 -0.448 0.000 1.036 100 V CB -0.962 30.729 31.823 -0.220 0.000 0.654 100 V HN 0.093 nan 8.190 nan 0.000 0.451 101 R N 0.320 120.489 120.500 -0.552 0.000 2.081 101 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 101 R C 2.458 178.548 176.300 -0.351 0.000 1.131 101 R CA 1.665 57.381 56.100 -0.640 0.000 0.960 101 R CB -1.303 28.202 30.300 -1.325 0.000 0.856 101 R HN 0.573 nan 8.270 nan 0.000 0.436 102 V N 0.470 120.092 119.914 -0.486 0.000 2.427 102 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 102 V C 1.996 178.103 176.094 0.022 0.000 1.051 102 V CA 1.526 63.677 62.300 -0.248 0.000 1.048 102 V CB -0.546 31.098 31.823 -0.298 0.000 0.666 102 V HN -0.007 nan 8.190 nan 0.000 0.456 103 F N 1.455 121.381 119.950 -0.040 0.000 2.095 103 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 103 F C 2.460 178.290 175.800 0.050 0.000 1.104 103 F CA 1.811 59.819 58.000 0.014 0.000 1.232 103 F CB -1.826 37.170 39.000 -0.006 0.000 0.987 103 F HN 0.466 nan 8.300 nan 0.000 0.475 104 H N 0.459 119.608 119.070 0.133 0.000 2.289 104 H HA -0.175 4.381 4.556 -0.000 0.000 0.296 104 H C 2.038 177.426 175.328 0.100 0.000 1.091 104 H CA 2.075 58.178 56.048 0.092 0.000 1.274 104 H CB -0.614 29.182 29.762 0.057 0.000 1.364 104 H HN 0.232 nan 8.280 nan 0.000 0.490 105 L N -0.368 120.843 121.223 -0.020 0.000 2.353 105 L HA -0.132 4.208 4.340 -0.000 0.000 0.220 105 L C 1.712 178.571 176.870 -0.018 0.000 1.133 105 L CA 0.158 54.952 54.840 -0.076 0.000 0.798 105 L CB -0.234 41.822 42.059 -0.004 0.000 0.922 105 L HN 0.290 nan 8.230 nan 0.000 0.445 106 L N -0.585 120.675 121.223 0.061 0.000 2.418 106 L HA 0.103 4.442 4.340 -0.000 0.000 0.218 106 L C 1.775 178.677 176.870 0.053 0.000 1.125 106 L CA 1.384 56.283 54.840 0.099 0.000 0.835 106 L CB -0.736 41.447 42.059 0.207 0.000 0.953 106 L HN 0.374 nan 8.230 nan 0.000 0.454 107 G N -1.619 107.185 108.800 0.007 0.000 2.195 107 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.224 107 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.224 107 G C 0.436 175.359 174.900 0.039 0.000 0.990 107 G CA 0.059 45.159 45.100 -0.000 0.000 0.639 107 G HN 0.060 nan 8.290 nan 0.000 0.514 108 V N 2.722 122.677 119.914 0.068 0.000 2.625 108 V HA 0.225 4.344 4.120 -0.000 0.000 0.305 108 V C 1.501 177.650 176.094 0.092 0.000 1.055 108 V CA 1.719 64.057 62.300 0.063 0.000 1.209 108 V CB 1.044 32.904 31.823 0.063 0.000 0.877 108 V HN 0.644 nan 8.190 nan 0.000 0.489 109 D N 2.046 122.485 120.400 0.066 0.000 2.449 109 D HA 0.054 4.694 4.640 -0.000 0.000 0.210 109 D C 0.493 176.832 176.300 0.066 0.000 1.094 109 D CA 0.084 54.132 54.000 0.079 0.000 0.846 109 D CB 0.549 41.387 40.800 0.063 0.000 1.003 109 D HN 0.510 nan 8.370 nan 0.000 0.504 110 T N 0.943 115.526 114.554 0.048 0.000 2.861 110 T HA 0.501 4.851 4.350 -0.000 0.000 0.287 110 T C -1.119 173.608 174.700 0.045 0.000 1.003 110 T CA -0.670 61.458 62.100 0.047 0.000 0.977 110 T CB 2.215 71.101 68.868 0.031 0.000 0.996 110 T HN 0.007 nan 8.240 nan 0.000 0.448 111 L N 4.299 125.564 121.223 0.071 0.000 2.298 111 L HA 0.696 5.035 4.340 -0.000 0.000 0.284 111 L C -0.460 176.482 176.870 0.121 0.000 1.013 111 L CA -0.793 54.093 54.840 0.077 0.000 0.824 111 L CB 1.241 43.350 42.059 0.083 0.000 1.221 111 L HN 0.540 nan 8.230 nan 0.000 0.418 112 V N 7.049 127.028 119.914 0.108 0.000 2.350 112 V HA 0.684 4.804 4.120 -0.000 0.000 0.276 112 V C -0.691 175.442 176.094 0.066 0.000 1.028 112 V CA -0.359 62.047 62.300 0.176 0.000 0.860 112 V CB 1.520 33.495 31.823 0.253 0.000 0.990 112 V HN 0.615 nan 8.190 nan 0.000 0.453 113 V N 3.861 123.787 119.914 0.020 0.000 2.417 113 V HA 0.898 5.018 4.120 -0.000 0.000 0.291 113 V C 0.146 176.070 176.094 -0.283 0.000 1.024 113 V CA 0.226 62.471 62.300 -0.092 0.000 0.861 113 V CB 1.036 32.818 31.823 -0.067 0.000 0.985 113 V HN 1.105 nan 8.190 nan 0.000 0.436 114 T N 1.926 116.277 114.554 -0.339 0.000 2.887 114 T HA 0.703 5.053 4.350 -0.000 0.000 0.288 114 T C -0.618 173.905 174.700 -0.295 0.000 1.021 114 T CA -0.626 61.126 62.100 -0.580 0.000 1.000 114 T CB 1.838 70.359 68.868 -0.579 0.000 1.034 114 T HN 1.157 nan 8.240 nan 0.000 0.467 115 N N 0.357 118.908 118.700 -0.248 0.000 2.732 115 N HA 0.577 5.316 4.740 -0.000 0.000 0.259 115 N C -1.233 174.310 175.510 0.055 0.000 1.402 115 N CA -1.324 51.700 53.050 -0.044 0.000 0.829 115 N CB 1.926 40.396 38.487 -0.030 0.000 1.495 115 N HN 0.884 nan 8.380 nan 0.000 0.511 116 A N -0.081 122.822 122.820 0.139 0.000 2.304 116 A HA 0.841 5.161 4.320 -0.000 0.000 0.301 116 A C -0.526 177.193 177.584 0.224 0.000 1.132 116 A CA -0.291 51.842 52.037 0.161 0.000 0.819 116 A CB 0.782 19.875 19.000 0.155 0.000 1.094 116 A HN 0.985 nan 8.150 nan 0.000 0.492 117 A N 0.686 123.628 122.820 0.204 0.000 2.574 117 A HA 0.705 5.025 4.320 -0.000 0.000 0.297 117 A C 0.043 177.715 177.584 0.147 0.000 1.062 117 A CA -0.017 52.150 52.037 0.216 0.000 0.686 117 A CB 0.956 20.125 19.000 0.282 0.000 1.285 117 A HN 1.948 nan 8.150 nan 0.000 0.403 118 G N 0.502 109.370 108.800 0.113 0.000 2.380 118 G HA2 0.516 4.476 3.960 -0.000 0.000 0.262 118 G HA3 0.516 4.476 3.960 -0.000 0.000 0.262 118 G C 0.496 175.422 174.900 0.044 0.000 1.243 118 G CA 0.343 45.480 45.100 0.062 0.000 0.865 118 G HN 1.327 nan 8.290 nan 0.000 0.513 119 G N 0.982 109.810 108.800 0.046 0.000 2.361 119 G HA2 0.359 4.319 3.960 -0.000 0.000 0.260 119 G HA3 0.359 4.319 3.960 -0.000 0.000 0.260 119 G C 0.783 175.636 174.900 -0.078 0.000 1.261 119 G CA -0.486 44.630 45.100 0.027 0.000 0.897 119 G HN 0.549 nan 8.290 nan 0.000 0.499 120 L N 2.225 123.352 121.223 -0.160 0.000 2.388 120 L HA 0.167 4.507 4.340 -0.000 0.000 0.209 120 L C 1.467 178.175 176.870 -0.270 0.000 1.061 120 L CA -0.178 54.554 54.840 -0.179 0.000 0.834 120 L CB -0.068 41.899 42.059 -0.154 0.000 1.029 120 L HN 0.434 nan 8.230 nan 0.000 0.473 121 N N 1.127 119.524 118.700 -0.506 0.000 2.452 121 N HA 0.009 4.749 4.740 -0.000 0.000 0.266 121 N C -1.753 173.509 175.510 -0.412 0.000 1.209 121 N CA -1.044 51.627 53.050 -0.632 0.000 0.929 121 N CB 1.613 39.296 38.487 -1.341 0.000 1.063 121 N HN -0.127 nan 8.380 nan 0.000 0.472 122 P HA -0.189 nan 4.420 nan 0.000 0.218 122 P C 0.994 178.267 177.300 -0.044 0.000 1.154 122 P CA 1.485 64.519 63.100 -0.109 0.000 0.872 122 P CB 0.375 32.029 31.700 -0.078 0.000 0.790 123 K N -1.484 118.906 120.400 -0.018 0.000 2.147 123 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 123 K C 0.887 177.665 176.600 0.297 0.000 1.049 123 K CA 0.574 56.943 56.287 0.138 0.000 0.936 123 K CB -0.943 31.668 32.500 0.185 0.000 0.722 123 K HN 0.180 nan 8.250 nan 0.000 0.446 124 F N 2.045 121.978 119.950 -0.028 0.000 2.496 124 F HA 0.073 4.600 4.527 -0.000 0.000 0.344 124 F C 1.202 176.988 175.800 -0.023 0.000 1.155 124 F CA -0.474 57.509 58.000 -0.029 0.000 1.302 124 F CB 0.111 39.093 39.000 -0.029 0.000 1.159 124 F HN -0.085 nan 8.300 nan 0.000 0.595 125 E N 0.344 120.636 120.200 0.153 0.000 2.370 125 E HA 0.458 4.808 4.350 -0.000 0.000 0.259 125 E C -0.989 175.649 176.600 0.064 0.000 0.947 125 E CA -1.013 55.436 56.400 0.082 0.000 0.809 125 E CB 2.094 31.821 29.700 0.045 0.000 1.300 125 E HN 0.300 nan 8.360 nan 0.000 0.419 126 V N -1.717 118.221 119.914 0.039 0.000 2.637 126 V HA 0.558 4.678 4.120 -0.000 0.000 0.296 126 V C 0.959 177.066 176.094 0.021 0.000 1.046 126 V CA 0.819 63.137 62.300 0.030 0.000 1.066 126 V CB 0.156 31.988 31.823 0.015 0.000 0.968 126 V HN 0.953 nan 8.190 nan 0.000 0.483 127 G N 2.736 111.550 108.800 0.023 0.000 2.195 127 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.224 127 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.224 127 G C -0.158 174.743 174.900 0.002 0.000 0.990 127 G CA 0.096 45.207 45.100 0.018 0.000 0.639 127 G HN 0.857 nan 8.290 nan 0.000 0.514 128 D N 0.464 120.848 120.400 -0.027 0.000 2.345 128 D HA 0.508 5.147 4.640 -0.000 0.000 0.247 128 D C 0.690 176.907 176.300 -0.138 0.000 1.108 128 D CA 0.143 54.075 54.000 -0.112 0.000 0.894 128 D CB 1.160 41.837 40.800 -0.205 0.000 1.203 128 D HN 0.311 nan 8.370 nan 0.000 0.430 129 I N 2.051 122.476 120.570 -0.242 0.000 2.321 129 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 129 I C 0.265 176.139 176.117 -0.406 0.000 0.998 129 I CA -0.387 60.745 61.300 -0.279 0.000 1.227 129 I CB 1.031 38.766 38.000 -0.441 0.000 1.368 129 I HN 0.110 nan 8.210 nan 0.000 0.466 130 M N 7.596 127.054 119.600 -0.236 0.000 2.149 130 M HA 0.432 4.911 4.480 -0.000 0.000 0.342 130 M C -1.065 175.166 176.300 -0.115 0.000 1.068 130 M CA -0.687 54.457 55.300 -0.259 0.000 0.991 130 M CB 1.104 33.608 32.600 -0.160 0.000 1.596 130 M HN 0.472 nan 8.290 nan 0.000 0.439 131 L N 5.881 127.000 121.223 -0.173 0.000 2.455 131 L HA 0.179 4.518 4.340 -0.000 0.000 0.272 131 L C -0.178 176.584 176.870 -0.181 0.000 1.174 131 L CA 0.052 54.807 54.840 -0.141 0.000 0.869 131 L CB 0.450 42.437 42.059 -0.120 0.000 1.130 131 L HN 0.711 nan 8.230 nan 0.000 0.474 132 I N 4.525 124.908 120.570 -0.311 0.000 2.322 132 I HA 0.081 4.250 4.170 -0.000 0.000 0.292 132 I C 1.236 176.993 176.117 -0.599 0.000 1.060 132 I CA 0.105 61.120 61.300 -0.473 0.000 1.309 132 I CB 0.883 38.465 38.000 -0.697 0.000 1.415 132 I HN 0.676 nan 8.210 nan 0.000 0.492 133 R N 3.118 123.413 120.500 -0.343 0.000 2.140 133 R HA 0.072 4.412 4.340 -0.000 0.000 0.213 133 R C -0.086 176.153 176.300 -0.102 0.000 1.059 133 R CA 0.790 56.790 56.100 -0.168 0.000 1.000 133 R CB 0.437 30.709 30.300 -0.046 0.000 0.910 133 R HN 0.697 nan 8.270 nan 0.000 0.455 134 D N -1.273 119.023 120.400 -0.174 0.000 2.653 134 D HA 0.138 4.777 4.640 -0.000 0.000 0.258 134 D C -1.607 174.734 176.300 0.068 0.000 1.252 134 D CA -0.532 53.488 54.000 0.034 0.000 0.777 134 D CB 1.184 42.000 40.800 0.027 0.000 1.339 134 D HN 0.287 nan 8.370 nan 0.000 0.422 135 H N -0.437 118.758 119.070 0.208 0.000 2.941 135 H HA 0.699 5.255 4.556 -0.000 0.000 0.344 135 H C -0.942 174.448 175.328 0.103 0.000 1.235 135 H CA -1.019 55.140 56.048 0.185 0.000 1.149 135 H CB 1.300 31.233 29.762 0.285 0.000 1.885 135 H HN 0.275 nan 8.280 nan 0.000 0.558 136 I N 2.019 122.770 120.570 0.303 0.000 2.439 136 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 136 I C -0.405 175.717 176.117 0.009 0.000 1.021 136 I CA -0.624 60.735 61.300 0.098 0.000 1.091 136 I CB 1.569 39.579 38.000 0.017 0.000 1.242 136 I HN 0.482 nan 8.210 nan 0.000 0.439 137 N N 6.794 125.410 118.700 -0.140 0.000 2.918 137 N HA 0.191 4.930 4.740 -0.000 0.000 0.247 137 N C 0.579 175.775 175.510 -0.523 0.000 1.117 137 N CA -0.273 52.640 53.050 -0.229 0.000 1.005 137 N CB 0.647 39.070 38.487 -0.107 0.000 1.297 137 N HN 0.467 nan 8.380 nan 0.000 0.513 138 L N 3.850 124.863 121.223 -0.350 0.000 1.994 138 L HA 0.070 4.409 4.340 -0.000 0.000 0.208 138 L C -0.572 176.247 176.870 -0.086 0.000 1.071 138 L CA 1.626 56.322 54.840 -0.239 0.000 0.745 138 L CB -1.516 40.501 42.059 -0.071 0.000 0.892 138 L HN 0.416 nan 8.230 nan 0.000 0.431 139 P HA -0.094 nan 4.420 nan 0.000 0.219 139 P C 1.610 178.919 177.300 0.016 0.000 1.146 139 P CA 1.499 64.599 63.100 -0.000 0.000 0.808 139 P CB -0.186 31.512 31.700 -0.004 0.000 0.779 140 G N -1.153 107.628 108.800 -0.032 0.000 2.408 140 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 140 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 140 G C 1.199 176.195 174.900 0.160 0.000 1.150 140 G CA 0.287 45.401 45.100 0.024 0.000 0.776 140 G HN 0.099 nan 8.290 nan 0.000 0.542 141 F N 2.021 122.003 119.950 0.053 0.000 2.126 141 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 141 F C 3.059 178.881 175.800 0.037 0.000 1.096 141 F CA 1.129 59.156 58.000 0.045 0.000 1.255 141 F CB -0.880 38.145 39.000 0.041 0.000 0.997 141 F HN 0.308 nan 8.300 nan 0.000 0.479 142 S N -0.922 114.921 115.700 0.238 0.000 2.562 142 S HA 0.291 4.761 4.470 -0.000 0.000 0.221 142 S C 1.660 176.320 174.600 0.102 0.000 0.975 142 S CA 0.806 59.090 58.200 0.139 0.000 0.918 142 S CB -0.020 63.245 63.200 0.108 0.000 0.772 142 S HN 0.596 nan 8.310 nan 0.000 0.531 143 G N 0.113 108.977 108.800 0.106 0.000 2.227 143 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.168 143 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.168 143 G C -0.147 174.793 174.900 0.067 0.000 1.006 143 G CA -0.292 44.858 45.100 0.083 0.000 0.684 143 G HN 0.441 nan 8.290 nan 0.000 0.489 144 Q N 1.276 121.111 119.800 0.057 0.000 2.553 144 Q HA 0.290 4.630 4.340 -0.000 0.000 0.221 144 Q C -0.534 175.485 176.000 0.031 0.000 1.219 144 Q CA -0.010 55.816 55.803 0.039 0.000 0.955 144 Q CB 0.547 29.299 28.738 0.023 0.000 1.399 144 Q HN 0.475 nan 8.270 nan 0.000 0.551 145 N N 2.650 121.374 118.700 0.041 0.000 2.371 145 N HA 0.233 4.973 4.740 -0.000 0.000 0.291 145 N C -2.303 173.227 175.510 0.032 0.000 1.053 145 N CA -1.772 51.296 53.050 0.029 0.000 0.870 145 N CB 2.157 40.668 38.487 0.041 0.000 1.503 145 N HN 0.006 nan 8.380 nan 0.000 0.485 146 P HA -0.033 nan 4.420 nan 0.000 0.236 146 P C 0.774 178.083 177.300 0.016 0.000 1.172 146 P CA 0.366 63.493 63.100 0.045 0.000 0.759 146 P CB 0.537 32.241 31.700 0.006 0.000 0.843 147 L N -1.481 119.720 121.223 -0.037 0.000 2.766 147 L HA 0.276 4.615 4.340 -0.000 0.000 0.242 147 L C 1.301 178.134 176.870 -0.062 0.000 1.136 147 L CA -0.434 54.334 54.840 -0.120 0.000 0.933 147 L CB -0.757 41.179 42.059 -0.204 0.000 1.241 147 L HN -0.144 nan 8.230 nan 0.000 0.522 148 R N 0.397 120.898 120.500 0.002 0.000 2.638 148 R HA 0.365 4.704 4.340 -0.000 0.000 0.268 148 R C 0.440 176.746 176.300 0.011 0.000 1.006 148 R CA 1.175 57.287 56.100 0.021 0.000 1.088 148 R CB 0.010 30.344 30.300 0.055 0.000 0.950 148 R HN 0.333 nan 8.270 nan 0.000 0.419 149 G N 3.747 112.545 108.800 -0.004 0.000 2.566 149 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.599 149 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.599 149 G C -2.579 172.303 174.900 -0.031 0.000 1.292 149 G CA -1.038 44.050 45.100 -0.021 0.000 0.922 149 G HN 0.557 nan 8.290 nan 0.000 0.514 150 P HA 0.246 nan 4.420 nan 0.000 0.264 150 P C -0.100 177.198 177.300 -0.004 0.000 1.183 150 P CA 0.165 63.252 63.100 -0.021 0.000 0.763 150 P CB 0.389 32.081 31.700 -0.012 0.000 0.807 151 N N 1.861 120.553 118.700 -0.013 0.000 2.438 151 N HA 0.145 4.885 4.740 -0.000 0.000 0.282 151 N C -1.033 174.522 175.510 0.075 0.000 1.037 151 N CA -0.414 52.652 53.050 0.027 0.000 0.942 151 N CB 0.550 39.021 38.487 -0.027 0.000 1.136 151 N HN 0.174 nan 8.380 nan 0.000 0.481 152 D N 2.377 122.882 120.400 0.174 0.000 2.373 152 D HA 0.115 4.754 4.640 -0.000 0.000 0.227 152 D C 0.341 176.685 176.300 0.072 0.000 1.091 152 D CA -0.151 53.917 54.000 0.114 0.000 0.840 152 D CB 0.882 41.788 40.800 0.177 0.000 1.060 152 D HN 0.543 nan 8.370 nan 0.000 0.502 153 E N 2.673 122.858 120.200 -0.024 0.000 2.401 153 E HA -0.124 4.226 4.350 -0.000 0.000 0.199 153 E C 1.446 177.980 176.600 -0.109 0.000 1.023 153 E CA 0.422 56.791 56.400 -0.051 0.000 0.859 153 E CB 0.328 29.994 29.700 -0.057 0.000 0.780 153 E HN 0.491 nan 8.360 nan 0.000 0.523 154 R N -0.550 119.823 120.500 -0.212 0.000 2.148 154 R HA -0.073 4.266 4.340 -0.000 0.000 0.227 154 R C 1.809 177.992 176.300 -0.196 0.000 1.103 154 R CA 0.957 56.877 56.100 -0.301 0.000 0.983 154 R CB -0.047 29.852 30.300 -0.668 0.000 0.874 154 R HN 0.107 nan 8.270 nan 0.000 0.451 155 F N -1.001 118.944 119.950 -0.008 0.000 2.188 155 F HA 0.270 4.797 4.527 -0.000 0.000 0.289 155 F C 1.526 177.075 175.800 -0.419 0.000 1.082 155 F CA 0.983 58.908 58.000 -0.125 0.000 1.282 155 F CB -0.288 38.694 39.000 -0.031 0.000 1.060 155 F HN 0.078 nan 8.300 nan 0.000 0.493 156 G N -1.346 107.249 108.800 -0.342 0.000 2.435 156 G HA2 0.208 4.168 3.960 -0.000 0.000 0.296 156 G HA3 0.208 4.168 3.960 -0.000 0.000 0.296 156 G C -1.810 172.944 174.900 -0.244 0.000 1.240 156 G CA -0.805 43.941 45.100 -0.590 0.000 0.872 156 G HN -0.177 nan 8.290 nan 0.000 0.480 157 D N -0.264 120.058 120.400 -0.130 0.000 2.339 157 D HA 0.381 5.021 4.640 -0.000 0.000 0.245 157 D C 1.419 177.805 176.300 0.143 0.000 1.115 157 D CA -0.469 53.565 54.000 0.057 0.000 0.917 157 D CB 1.971 42.809 40.800 0.063 0.000 1.192 157 D HN 0.436 nan 8.370 nan 0.000 0.428 158 R N 0.750 121.212 120.500 -0.064 0.000 2.096 158 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 158 R C -0.000 175.982 176.300 -0.530 0.000 1.127 158 R CA 1.432 57.300 56.100 -0.387 0.000 0.968 158 R CB -0.086 29.813 30.300 -0.668 0.000 0.861 158 R HN 0.351 nan 8.270 nan 0.000 0.440 159 F N 2.056 122.057 119.950 0.084 0.000 2.622 159 F HA 0.418 4.944 4.527 -0.000 0.000 0.338 159 F C -2.061 173.784 175.800 0.075 0.000 1.334 159 F CA -2.716 55.324 58.000 0.067 0.000 1.179 159 F CB 0.976 40.005 39.000 0.048 0.000 1.471 159 F HN -0.012 nan 8.300 nan 0.000 0.576 160 P HA 0.431 nan 4.420 nan 0.000 0.278 160 P C -0.484 176.899 177.300 0.138 0.000 1.238 160 P CA -0.297 62.904 63.100 0.170 0.000 0.794 160 P CB 1.551 33.360 31.700 0.182 0.000 0.955 161 A N 2.990 125.870 122.820 0.099 0.000 2.354 161 A HA 0.376 4.696 4.320 -0.000 0.000 0.269 161 A C 1.035 178.651 177.584 0.052 0.000 1.109 161 A CA -0.349 51.731 52.037 0.073 0.000 0.800 161 A CB 0.087 19.119 19.000 0.054 0.000 1.045 161 A HN 0.501 nan 8.150 nan 0.000 0.489 162 M N 1.907 121.534 119.600 0.044 0.000 2.414 162 M HA -0.003 4.476 4.480 -0.000 0.000 0.251 162 M C 1.987 178.272 176.300 -0.025 0.000 1.116 162 M CA 1.074 56.380 55.300 0.011 0.000 1.056 162 M CB -0.884 31.739 32.600 0.039 0.000 1.388 162 M HN 0.934 nan 8.290 nan 0.000 0.487 163 S N 1.040 116.739 115.700 -0.000 0.000 2.419 163 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 163 S C 1.091 175.696 174.600 0.009 0.000 1.016 163 S CA 1.473 59.674 58.200 0.002 0.000 0.974 163 S CB -0.628 62.583 63.200 0.018 0.000 0.786 163 S HN 0.556 nan 8.310 nan 0.000 0.492 164 D N 1.039 121.443 120.400 0.006 0.000 2.491 164 D HA 0.445 5.085 4.640 -0.000 0.000 0.228 164 D C 1.313 177.601 176.300 -0.020 0.000 1.183 164 D CA 0.311 54.319 54.000 0.014 0.000 0.827 164 D CB 0.094 40.907 40.800 0.021 0.000 0.989 164 D HN 0.377 nan 8.370 nan 0.000 0.494 165 A N -0.131 122.637 122.820 -0.085 0.000 1.933 165 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 165 A C 0.238 177.584 177.584 -0.398 0.000 1.175 165 A CA 0.728 52.606 52.037 -0.265 0.000 0.628 165 A CB -0.600 18.161 19.000 -0.399 0.000 0.814 165 A HN 0.321 nan 8.150 nan 0.000 0.444 166 Y N 0.299 120.623 120.300 0.040 0.000 2.342 166 Y HA 0.397 4.947 4.550 -0.000 0.000 0.338 166 Y C -0.126 175.820 175.900 0.076 0.000 0.965 166 Y CA -1.784 56.346 58.100 0.050 0.000 1.159 166 Y CB 0.449 38.916 38.460 0.012 0.000 1.157 166 Y HN 0.187 nan 8.280 nan 0.000 0.486 167 D N 2.676 123.212 120.400 0.227 0.000 2.570 167 D HA -0.076 4.564 4.640 -0.000 0.000 0.243 167 D C 1.406 177.826 176.300 0.200 0.000 1.171 167 D CA 0.619 54.733 54.000 0.189 0.000 0.879 167 D CB 0.719 41.638 40.800 0.198 0.000 1.143 167 D HN 0.586 nan 8.370 nan 0.000 0.511 168 R N 2.186 122.771 120.500 0.142 0.000 2.092 168 R HA -0.123 4.216 4.340 -0.000 0.000 0.231 168 R C 1.496 177.869 176.300 0.122 0.000 1.119 168 R CA 1.550 57.724 56.100 0.125 0.000 0.970 168 R CB 0.024 30.378 30.300 0.090 0.000 0.864 168 R HN 0.509 nan 8.270 nan 0.000 0.440 169 T N 1.086 115.704 114.554 0.107 0.000 2.701 169 T HA -0.134 4.216 4.350 -0.000 0.000 0.263 169 T C 1.899 176.662 174.700 0.104 0.000 1.040 169 T CA 1.486 63.639 62.100 0.088 0.000 1.147 169 T CB -0.115 68.791 68.868 0.063 0.000 0.865 169 T HN 0.198 nan 8.240 nan 0.000 0.426 170 M N 0.785 120.464 119.600 0.131 0.000 2.082 170 M HA -0.146 4.334 4.480 -0.000 0.000 0.258 170 M C 2.611 179.062 176.300 0.251 0.000 1.069 170 M CA 1.732 57.103 55.300 0.120 0.000 1.102 170 M CB -0.564 32.122 32.600 0.144 0.000 1.336 170 M HN 0.171 nan 8.290 nan 0.000 0.404 171 R N 0.094 120.821 120.500 0.377 0.000 2.080 171 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 171 R C 2.139 178.565 176.300 0.211 0.000 1.137 171 R CA 1.715 58.024 56.100 0.348 0.000 0.943 171 R CB -0.510 29.921 30.300 0.217 0.000 0.846 171 R HN 0.530 nan 8.270 nan 0.000 0.431 172 Q N -0.351 119.537 119.800 0.147 0.000 2.291 172 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 172 Q C 2.038 178.098 176.000 0.099 0.000 0.976 172 Q CA 1.266 57.131 55.803 0.103 0.000 0.875 172 Q CB 0.020 28.806 28.738 0.080 0.000 0.927 172 Q HN 0.182 nan 8.270 nan 0.000 0.450 173 R N -0.636 119.923 120.500 0.099 0.000 2.140 173 R HA 0.075 4.414 4.340 -0.000 0.000 0.213 173 R C 1.968 178.323 176.300 0.092 0.000 1.059 173 R CA 0.895 57.036 56.100 0.067 0.000 1.000 173 R CB 0.016 30.328 30.300 0.021 0.000 0.910 173 R HN 0.187 nan 8.270 nan 0.000 0.455 174 A N 0.317 123.222 122.820 0.141 0.000 1.968 174 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 174 A C 1.737 179.506 177.584 0.310 0.000 1.169 174 A CA 0.873 53.059 52.037 0.248 0.000 0.638 174 A CB -0.272 18.973 19.000 0.409 0.000 0.812 174 A HN 0.168 nan 8.150 nan 0.000 0.446 175 L N 0.330 121.672 121.223 0.200 0.000 1.994 175 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 175 L C 2.853 179.827 176.870 0.174 0.000 1.071 175 L CA 2.374 57.296 54.840 0.136 0.000 0.745 175 L CB -1.008 41.093 42.059 0.071 0.000 0.892 175 L HN 0.383 nan 8.230 nan 0.000 0.431 176 S N -0.972 114.810 115.700 0.137 0.000 2.368 176 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 176 S C 1.683 176.368 174.600 0.143 0.000 1.044 176 S CA 2.058 60.328 58.200 0.117 0.000 1.062 176 S CB -0.966 62.282 63.200 0.081 0.000 0.931 176 S HN 0.579 nan 8.310 nan 0.000 0.440 177 T N 0.376 115.029 114.554 0.165 0.000 3.148 177 T HA 0.012 4.362 4.350 -0.000 0.000 0.253 177 T C 1.096 175.927 174.700 0.219 0.000 1.134 177 T CA 0.019 62.207 62.100 0.147 0.000 1.051 177 T CB -0.270 68.658 68.868 0.100 0.000 0.959 177 T HN 0.570 nan 8.240 nan 0.000 0.525 178 W N 3.700 125.050 121.300 0.083 0.000 2.358 178 W HA -0.227 4.433 4.660 -0.000 0.000 0.303 178 W C 1.908 178.443 176.519 0.026 0.000 1.208 178 W CA 1.422 58.808 57.345 0.069 0.000 1.274 178 W CB -0.049 29.425 29.460 0.024 0.000 1.138 178 W HN 0.359 nan 8.180 nan 0.000 0.515 179 K N 0.401 120.834 120.400 0.054 0.000 2.160 179 K HA -0.271 4.049 4.320 -0.000 0.000 0.206 179 K C 1.726 178.241 176.600 -0.143 0.000 1.047 179 K CA 1.934 58.183 56.287 -0.064 0.000 0.930 179 K CB -1.014 31.498 32.500 0.020 0.000 0.720 179 K HN 0.290 nan 8.250 nan 0.000 0.450 180 Q N -0.085 119.650 119.800 -0.108 0.000 2.291 180 Q HA 0.016 4.355 4.340 -0.000 0.000 0.206 180 Q C 2.052 177.942 176.000 -0.183 0.000 0.976 180 Q CA 0.926 56.664 55.803 -0.108 0.000 0.875 180 Q CB -0.043 28.663 28.738 -0.055 0.000 0.927 180 Q HN 0.396 nan 8.270 nan 0.000 0.450 181 M N -1.165 118.233 119.600 -0.337 0.000 2.296 181 M HA -0.021 4.458 4.480 -0.000 0.000 0.265 181 M C 1.187 177.270 176.300 -0.361 0.000 1.064 181 M CA 1.291 56.327 55.300 -0.441 0.000 1.109 181 M CB -0.636 31.402 32.600 -0.937 0.000 1.396 181 M HN 0.397 nan 8.290 nan 0.000 0.430 182 G N 2.024 110.624 108.800 -0.333 0.000 2.256 182 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.272 182 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.272 182 G C -0.291 174.476 174.900 -0.222 0.000 1.076 182 G CA -0.021 44.947 45.100 -0.220 0.000 0.882 182 G HN 0.422 nan 8.290 nan 0.000 0.497 183 E N -0.036 119.978 120.200 -0.309 0.000 2.171 183 E HA 0.221 4.570 4.350 -0.000 0.000 0.271 183 E C 1.568 178.131 176.600 -0.063 0.000 0.916 183 E CA -0.595 55.681 56.400 -0.206 0.000 0.774 183 E CB 1.194 30.713 29.700 -0.302 0.000 1.128 183 E HN 0.491 nan 8.360 nan 0.000 0.403 184 Q N 2.470 122.258 119.800 -0.019 0.000 2.170 184 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 184 Q C 0.312 176.348 176.000 0.060 0.000 0.976 184 Q CA 1.073 56.885 55.803 0.015 0.000 0.858 184 Q CB 0.077 28.818 28.738 0.005 0.000 0.907 184 Q HN 0.148 nan 8.270 nan 0.000 0.433 185 R N 1.280 121.837 120.500 0.095 0.000 2.528 185 R HA 0.322 4.662 4.340 -0.000 0.000 0.271 185 R C 0.166 176.609 176.300 0.238 0.000 1.056 185 R CA -0.387 55.781 56.100 0.115 0.000 1.117 185 R CB 0.578 30.923 30.300 0.074 0.000 1.085 185 R HN 0.189 nan 8.270 nan 0.000 0.530 186 E N 1.031 121.282 120.200 0.084 0.000 2.248 186 E HA 0.159 4.508 4.350 -0.000 0.000 0.272 186 E C -0.536 175.798 176.600 -0.444 0.000 1.008 186 E CA -1.124 55.266 56.400 -0.017 0.000 0.856 186 E CB 1.297 30.959 29.700 -0.063 0.000 1.120 186 E HN 0.182 nan 8.360 nan 0.000 0.397 187 L N 4.113 124.683 121.223 -1.087 0.000 2.433 187 L HA 0.027 4.367 4.340 -0.000 0.000 0.275 187 L C 0.053 176.497 176.870 -0.709 0.000 1.128 187 L CA 0.174 54.208 54.840 -1.344 0.000 0.875 187 L CB 0.237 41.175 42.059 -1.869 0.000 1.171 187 L HN 0.223 nan 8.230 nan 0.000 0.463 188 Q N 4.179 123.593 119.800 -0.644 0.000 2.354 188 Q HA 0.285 4.625 4.340 -0.000 0.000 0.244 188 Q C -0.528 175.261 176.000 -0.351 0.000 0.969 188 Q CA -0.102 55.382 55.803 -0.532 0.000 0.885 188 Q CB 1.331 29.489 28.738 -0.966 0.000 1.241 188 Q HN 0.629 nan 8.270 nan 0.000 0.461 189 E N -0.943 119.150 120.200 -0.179 0.000 2.277 189 E HA 0.728 5.078 4.350 -0.000 0.000 0.266 189 E C -0.858 175.771 176.600 0.048 0.000 0.901 189 E CA -0.622 55.730 56.400 -0.080 0.000 0.782 189 E CB 1.873 31.539 29.700 -0.057 0.000 1.228 189 E HN 0.741 nan 8.360 nan 0.000 0.424 190 G N 0.458 109.285 108.800 0.045 0.000 2.321 190 G HA2 0.209 4.169 3.960 -0.000 0.000 0.296 190 G HA3 0.209 4.169 3.960 -0.000 0.000 0.296 190 G C -1.362 173.568 174.900 0.050 0.000 1.287 190 G CA -0.686 44.476 45.100 0.104 0.000 0.846 190 G HN 0.394 nan 8.290 nan 0.000 0.508 191 T N 0.415 115.009 114.554 0.065 0.000 2.794 191 T HA 0.512 4.862 4.350 -0.000 0.000 0.280 191 T C -1.222 173.546 174.700 0.114 0.000 0.987 191 T CA -0.060 62.080 62.100 0.066 0.000 0.993 191 T CB 1.348 70.243 68.868 0.045 0.000 0.939 191 T HN 0.546 nan 8.240 nan 0.000 0.449 192 Y N 3.785 124.095 120.300 0.017 0.000 2.335 192 Y HA 0.588 5.138 4.550 -0.000 0.000 0.339 192 Y C -0.364 175.571 175.900 0.060 0.000 0.987 192 Y CA -0.824 57.296 58.100 0.033 0.000 1.140 192 Y CB 0.784 39.252 38.460 0.013 0.000 1.173 192 Y HN 0.451 nan 8.280 nan 0.000 0.486 193 V N 9.041 128.766 119.914 -0.315 0.000 2.439 193 V HA 0.331 4.451 4.120 -0.000 0.000 0.282 193 V C -0.371 175.422 176.094 -0.502 0.000 1.039 193 V CA -0.702 61.446 62.300 -0.253 0.000 0.913 193 V CB 1.126 32.860 31.823 -0.149 0.000 0.983 193 V HN 0.959 nan 8.190 nan 0.000 0.460 194 M N 7.055 126.540 119.600 -0.193 0.000 2.209 194 M HA 0.587 5.067 4.480 -0.000 0.000 0.355 194 M C -1.457 174.801 176.300 -0.070 0.000 1.171 194 M CA -0.198 55.049 55.300 -0.090 0.000 1.069 194 M CB 1.479 34.141 32.600 0.102 0.000 1.622 194 M HN 0.541 nan 8.290 nan 0.000 0.459 195 V N 3.743 123.631 119.914 -0.043 0.000 3.001 195 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 195 V C 0.567 176.680 176.094 0.033 0.000 1.099 195 V CA -0.231 62.060 62.300 -0.014 0.000 0.989 195 V CB 1.773 33.577 31.823 -0.030 0.000 1.040 195 V HN 1.049 nan 8.190 nan 0.000 0.434 196 A N 1.821 124.662 122.820 0.034 0.000 1.898 196 A HA 0.489 4.808 4.320 -0.000 0.000 0.214 196 A C 1.427 179.075 177.584 0.106 0.000 1.183 196 A CA 1.507 53.591 52.037 0.078 0.000 0.622 196 A CB -0.852 18.178 19.000 0.050 0.000 0.824 196 A HN 2.209 nan 8.150 nan 0.000 0.444 197 G N -0.705 108.088 108.800 -0.013 0.000 2.553 197 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 197 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 197 G C -1.051 173.767 174.900 -0.136 0.000 1.277 197 G CA 0.119 45.126 45.100 -0.155 0.000 0.910 197 G HN 0.432 nan 8.290 nan 0.000 0.576 198 P HA 0.145 nan 4.420 nan 0.000 0.236 198 P C 1.123 178.079 177.300 -0.573 0.000 1.177 198 P CA 1.274 63.995 63.100 -0.631 0.000 0.773 198 P CB -0.188 31.146 31.700 -0.610 0.000 0.878 199 S N -0.184 115.309 115.700 -0.345 0.000 2.585 199 S HA 0.245 4.715 4.470 -0.000 0.000 0.273 199 S C 0.063 174.479 174.600 -0.306 0.000 1.339 199 S CA -0.585 57.449 58.200 -0.278 0.000 1.028 199 S CB -0.012 63.118 63.200 -0.116 0.000 0.906 199 S HN -0.142 nan 8.310 nan 0.000 0.528 200 F N 1.055 120.960 119.950 -0.076 0.000 2.403 200 F HA 0.360 4.886 4.527 -0.000 0.000 0.320 200 F C 1.097 176.871 175.800 -0.043 0.000 1.176 200 F CA -0.570 57.396 58.000 -0.056 0.000 1.206 200 F CB 0.271 39.246 39.000 -0.043 0.000 1.235 200 F HN 0.552 nan 8.300 nan 0.000 0.565 201 E N -0.172 120.148 120.200 0.200 0.000 2.383 201 E HA 0.225 4.575 4.350 -0.000 0.000 0.264 201 E C 0.082 176.721 176.600 0.064 0.000 1.050 201 E CA -0.356 56.096 56.400 0.087 0.000 0.896 201 E CB 0.227 29.962 29.700 0.058 0.000 0.982 201 E HN 0.556 nan 8.360 nan 0.000 0.424 202 T N -1.433 113.146 114.554 0.042 0.000 2.828 202 T HA 0.090 4.440 4.350 -0.000 0.000 0.290 202 T C 1.319 176.014 174.700 -0.009 0.000 1.019 202 T CA -0.790 61.331 62.100 0.035 0.000 1.031 202 T CB 0.736 69.641 68.868 0.062 0.000 1.001 202 T HN 0.145 nan 8.240 nan 0.000 0.531 203 V N 1.873 121.752 119.914 -0.058 0.000 2.282 203 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 203 V C 3.115 179.149 176.094 -0.099 0.000 1.057 203 V CA 2.545 64.729 62.300 -0.193 0.000 1.032 203 V CB -1.697 29.767 31.823 -0.599 0.000 0.645 203 V HN 1.097 nan 8.190 nan 0.000 0.447 204 A N -0.548 122.287 122.820 0.025 0.000 1.908 204 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 204 A C 2.158 179.757 177.584 0.026 0.000 1.181 204 A CA 2.148 54.227 52.037 0.069 0.000 0.627 204 A CB -0.517 18.557 19.000 0.124 0.000 0.818 204 A HN 0.666 nan 8.150 nan 0.000 0.445 205 E N -0.901 119.311 120.200 0.020 0.000 2.047 205 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 205 E C 2.105 178.700 176.600 -0.009 0.000 0.987 205 E CA 1.266 57.673 56.400 0.011 0.000 0.799 205 E CB -0.412 29.297 29.700 0.016 0.000 0.752 205 E HN 0.671 nan 8.360 nan 0.000 0.449 206 C N 0.720 120.005 119.300 -0.025 0.000 2.401 206 C HA -0.134 4.326 4.460 -0.000 0.000 0.276 206 C C 2.573 177.533 174.990 -0.050 0.000 1.233 206 C CA 0.740 59.731 59.018 -0.045 0.000 1.753 206 C CB -0.923 26.778 27.740 -0.065 0.000 2.029 206 C HN 0.369 nan 8.230 nan 0.000 0.478 207 R N 0.688 121.160 120.500 -0.046 0.000 2.115 207 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 207 R C 2.178 178.466 176.300 -0.020 0.000 1.111 207 R CA 1.735 57.812 56.100 -0.037 0.000 0.976 207 R CB -0.400 29.884 30.300 -0.027 0.000 0.870 207 R HN 0.667 nan 8.270 nan 0.000 0.445 208 V N -1.034 118.875 119.914 -0.008 0.000 2.270 208 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 208 V C 1.950 178.042 176.094 -0.004 0.000 1.043 208 V CA 1.386 63.687 62.300 0.002 0.000 1.014 208 V CB -0.650 31.183 31.823 0.015 0.000 0.645 208 V HN 0.044 nan 8.190 nan 0.000 0.447 209 L N 0.562 121.776 121.223 -0.015 0.000 2.013 209 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 209 L C 2.860 179.707 176.870 -0.039 0.000 1.073 209 L CA 2.466 57.289 54.840 -0.028 0.000 0.753 209 L CB -1.817 40.213 42.059 -0.047 0.000 0.890 209 L HN 0.588 nan 8.230 nan 0.000 0.432 210 Q N 0.508 120.278 119.800 -0.050 0.000 2.061 210 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 210 Q C 1.938 177.912 176.000 -0.043 0.000 0.984 210 Q CA 2.136 57.902 55.803 -0.062 0.000 0.846 210 Q CB 0.028 28.724 28.738 -0.070 0.000 0.902 210 Q HN 0.677 nan 8.270 nan 0.000 0.421 211 K N -0.565 119.820 120.400 -0.026 0.000 2.487 211 K HA -0.024 4.296 4.320 -0.000 0.000 0.192 211 K C 1.421 178.020 176.600 -0.001 0.000 1.027 211 K CA 0.162 56.441 56.287 -0.014 0.000 1.054 211 K CB 0.165 32.660 32.500 -0.008 0.000 0.824 211 K HN 0.100 nan 8.250 nan 0.000 0.510 212 L N 1.216 122.441 121.223 0.003 0.000 2.552 212 L HA 0.145 4.484 4.340 -0.000 0.000 0.227 212 L C 1.249 178.129 176.870 0.015 0.000 1.146 212 L CA 1.511 56.364 54.840 0.022 0.000 0.858 212 L CB -0.525 41.554 42.059 0.034 0.000 0.969 212 L HN 0.644 nan 8.230 nan 0.000 0.451 213 G N -1.354 107.443 108.800 -0.006 0.000 2.143 213 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.249 213 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.249 213 G C 0.519 175.407 174.900 -0.020 0.000 0.981 213 G CA 0.137 45.230 45.100 -0.012 0.000 0.665 213 G HN 0.679 nan 8.290 nan 0.000 0.528 214 A N -0.064 122.737 122.820 -0.033 0.000 2.363 214 A HA 0.611 4.931 4.320 -0.000 0.000 0.270 214 A C 0.991 178.521 177.584 -0.090 0.000 1.121 214 A CA 0.459 52.468 52.037 -0.046 0.000 0.800 214 A CB 0.431 19.396 19.000 -0.058 0.000 1.052 214 A HN 0.192 nan 8.150 nan 0.000 0.493 215 D N 0.642 120.994 120.400 -0.081 0.000 2.366 215 D HA 0.346 4.986 4.640 -0.000 0.000 0.205 215 D C 0.426 176.640 176.300 -0.143 0.000 1.022 215 D CA 1.398 55.295 54.000 -0.173 0.000 0.868 215 D CB 0.591 41.351 40.800 -0.067 0.000 0.953 215 D HN 0.706 nan 8.370 nan 0.000 0.514 216 A N 0.346 123.137 122.820 -0.048 0.000 2.594 216 A HA 0.517 4.837 4.320 -0.000 0.000 0.296 216 A C -1.575 175.916 177.584 -0.155 0.000 1.061 216 A CA -0.551 51.480 52.037 -0.010 0.000 0.689 216 A CB 1.994 21.091 19.000 0.163 0.000 1.280 216 A HN -0.067 nan 8.150 nan 0.000 0.406 217 V N 0.815 120.635 119.914 -0.156 0.000 2.769 217 V HA 0.977 5.097 4.120 -0.000 0.000 0.312 217 V C 0.282 176.235 176.094 -0.234 0.000 1.061 217 V CA 0.743 62.871 62.300 -0.288 0.000 0.931 217 V CB 1.982 33.724 31.823 -0.136 0.000 1.010 217 V HN 2.100 nan 8.190 nan 0.000 0.433 218 G N 4.193 112.768 108.800 -0.376 0.000 2.606 218 G HA2 0.431 4.391 3.960 -0.000 0.000 0.300 218 G HA3 0.431 4.391 3.960 -0.000 0.000 0.300 218 G C -0.741 174.225 174.900 0.110 0.000 1.360 218 G CA -0.466 44.655 45.100 0.035 0.000 0.783 218 G HN 0.656 nan 8.290 nan 0.000 0.484 219 M N 0.894 120.661 119.600 0.278 0.000 2.496 219 M HA 0.309 4.788 4.480 -0.000 0.000 0.330 219 M C 0.577 177.088 176.300 0.352 0.000 1.133 219 M CA -0.210 55.260 55.300 0.284 0.000 0.964 219 M CB 0.818 33.605 32.600 0.311 0.000 1.401 219 M HN 0.559 nan 8.290 nan 0.000 0.520 220 S N -2.164 113.754 115.700 0.363 0.000 2.903 220 S HA 0.725 5.195 4.470 -0.000 0.000 0.314 220 S C 0.509 175.158 174.600 0.081 0.000 1.177 220 S CA 0.234 58.553 58.200 0.197 0.000 0.859 220 S CB 2.166 65.473 63.200 0.178 0.000 1.265 220 S HN 0.214 nan 8.310 nan 0.000 0.584 221 T N -0.359 114.159 114.554 -0.060 0.000 12.862 221 T HA -0.246 4.104 4.350 -0.000 0.000 0.413 221 T C 1.272 175.882 174.700 -0.150 0.000 1.489 221 T CA 1.305 63.311 62.100 -0.157 0.000 2.437 221 T CB -2.055 66.597 68.868 -0.360 0.000 2.763 221 T HN 0.814 nan 8.240 nan 0.000 0.666 222 V N 3.090 122.912 119.914 -0.153 0.000 2.287 222 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 222 V C -0.340 175.638 176.094 -0.194 0.000 1.053 222 V CA 2.784 64.921 62.300 -0.272 0.000 1.027 222 V CB -1.508 30.083 31.823 -0.387 0.000 0.646 222 V HN 0.420 nan 8.190 nan 0.000 0.447 223 P HA -0.185 nan 4.420 nan 0.000 0.216 223 P C 1.521 178.768 177.300 -0.087 0.000 1.153 223 P CA 1.599 64.646 63.100 -0.088 0.000 0.858 223 P CB -0.038 31.621 31.700 -0.068 0.000 0.789 224 E N -0.785 119.360 120.200 -0.091 0.000 2.106 224 E HA -0.103 4.246 4.350 -0.000 0.000 0.192 224 E C 2.013 178.570 176.600 -0.072 0.000 0.984 224 E CA 0.904 57.254 56.400 -0.083 0.000 0.806 224 E CB -0.809 28.845 29.700 -0.077 0.000 0.750 224 E HN 0.021 nan 8.360 nan 0.000 0.458 225 V N 1.354 121.222 119.914 -0.076 0.000 2.343 225 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 225 V C 2.220 178.269 176.094 -0.076 0.000 1.051 225 V CA 1.575 63.826 62.300 -0.082 0.000 1.036 225 V CB -0.397 31.372 31.823 -0.091 0.000 0.654 225 V HN 0.272 nan 8.190 nan 0.000 0.451 226 I N 0.530 121.062 120.570 -0.064 0.000 2.179 226 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 226 I C 2.477 178.574 176.117 -0.034 0.000 1.088 226 I CA 1.997 63.278 61.300 -0.032 0.000 1.357 226 I CB -0.399 37.584 38.000 -0.027 0.000 1.051 226 I HN 0.384 nan 8.210 nan 0.000 0.409 227 V N -0.735 119.139 119.914 -0.067 0.000 2.809 227 V HA -0.057 4.062 4.120 -0.000 0.000 0.256 227 V C 2.357 178.406 176.094 -0.074 0.000 1.080 227 V CA 1.471 63.722 62.300 -0.082 0.000 1.102 227 V CB -0.695 31.033 31.823 -0.157 0.000 0.705 227 V HN 0.307 nan 8.190 nan 0.000 0.475 228 A N 0.725 123.505 122.820 -0.067 0.000 1.897 228 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 228 A C 2.336 179.889 177.584 -0.051 0.000 1.181 228 A CA 1.284 53.286 52.037 -0.057 0.000 0.620 228 A CB -0.489 18.494 19.000 -0.027 0.000 0.821 228 A HN 0.467 nan 8.150 nan 0.000 0.443 229 R N -0.632 119.846 120.500 -0.038 0.000 2.092 229 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 229 R C 2.048 178.348 176.300 0.001 0.000 1.119 229 R CA 1.414 57.498 56.100 -0.027 0.000 0.970 229 R CB -1.246 29.034 30.300 -0.033 0.000 0.864 229 R HN 0.833 nan 8.270 nan 0.000 0.440 230 H N 0.421 119.443 119.070 -0.080 0.000 2.426 230 H HA -0.137 4.418 4.556 -0.000 0.000 0.298 230 H C 1.034 176.300 175.328 -0.103 0.000 1.107 230 H CA 1.827 57.830 56.048 -0.076 0.000 1.298 230 H CB 0.349 30.059 29.762 -0.085 0.000 1.377 230 H HN 0.337 nan 8.280 nan 0.000 0.519 231 C N -1.425 117.747 119.300 -0.213 0.000 2.778 231 C HA 0.623 5.083 4.460 -0.000 0.000 0.294 231 C C 1.620 176.424 174.990 -0.309 0.000 1.331 231 C CA 0.161 58.940 59.018 -0.399 0.000 1.741 231 C CB -0.274 27.100 27.740 -0.611 0.000 2.106 231 C HN 0.702 nan 8.230 nan 0.000 0.603 232 G N 1.266 109.979 108.800 -0.145 0.000 2.176 232 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.253 232 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.253 232 G C -0.112 174.784 174.900 -0.007 0.000 0.979 232 G CA 0.131 45.196 45.100 -0.058 0.000 0.641 232 G HN 0.646 nan 8.290 nan 0.000 0.530 233 L N 0.887 122.107 121.223 -0.006 0.000 2.453 233 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 233 L C 1.373 178.258 176.870 0.025 0.000 1.182 233 L CA -0.420 54.441 54.840 0.036 0.000 0.858 233 L CB 0.595 42.684 42.059 0.050 0.000 1.120 233 L HN 0.412 nan 8.230 nan 0.000 0.474 234 R N 2.613 123.139 120.500 0.043 0.000 2.491 234 R HA 0.408 4.748 4.340 -0.000 0.000 0.283 234 R C -1.209 175.135 176.300 0.073 0.000 1.072 234 R CA -0.378 55.753 56.100 0.052 0.000 1.048 234 R CB 0.949 31.286 30.300 0.061 0.000 0.983 234 R HN 0.434 nan 8.270 nan 0.000 0.450 235 V N 5.745 125.705 119.914 0.077 0.000 2.555 235 V HA 0.483 4.602 4.120 -0.000 0.000 0.302 235 V C -0.986 175.276 176.094 0.280 0.000 1.038 235 V CA -0.610 61.755 62.300 0.110 0.000 0.887 235 V CB 1.445 33.241 31.823 -0.045 0.000 0.991 235 V HN 0.717 nan 8.190 nan 0.000 0.434 236 F N 2.840 122.886 119.950 0.160 0.000 2.547 236 F HA 0.853 5.379 4.527 -0.000 0.000 0.316 236 F C 0.193 176.126 175.800 0.220 0.000 1.121 236 F CA -0.239 57.893 58.000 0.221 0.000 0.911 236 F CB 1.997 41.089 39.000 0.152 0.000 1.179 236 F HN 0.609 nan 8.300 nan 0.000 0.443 237 G N 4.467 113.055 108.800 -0.353 0.000 2.563 237 G HA2 0.685 4.645 3.960 -0.000 0.000 0.302 237 G HA3 0.685 4.645 3.960 -0.000 0.000 0.302 237 G C -2.127 172.541 174.900 -0.386 0.000 1.301 237 G CA -0.782 44.145 45.100 -0.289 0.000 0.965 237 G HN 0.811 nan 8.290 nan 0.000 0.480 238 F N -0.753 119.064 119.950 -0.222 0.000 2.641 238 F HA 0.813 5.339 4.527 -0.000 0.000 0.308 238 F C -0.461 175.300 175.800 -0.065 0.000 1.105 238 F CA -1.262 56.648 58.000 -0.150 0.000 0.964 238 F CB 1.475 40.479 39.000 0.006 0.000 1.294 238 F HN 0.409 nan 8.300 nan 0.000 0.442 239 S N 2.215 117.994 115.700 0.133 0.000 2.565 239 S HA 0.642 5.112 4.470 -0.000 0.000 0.290 239 S C -1.099 173.642 174.600 0.236 0.000 1.150 239 S CA -0.638 57.637 58.200 0.125 0.000 1.058 239 S CB 1.662 64.965 63.200 0.172 0.000 1.032 239 S HN 0.765 nan 8.310 nan 0.000 0.510 240 L N 4.027 125.368 121.223 0.197 0.000 2.257 240 L HA 0.452 4.791 4.340 -0.000 0.000 0.290 240 L C -0.735 176.212 176.870 0.128 0.000 1.044 240 L CA -0.312 54.629 54.840 0.167 0.000 0.810 240 L CB 0.272 42.431 42.059 0.167 0.000 1.193 240 L HN 0.502 nan 8.230 nan 0.000 0.425 241 I N 5.624 126.256 120.570 0.103 0.000 2.460 241 I HA 0.024 4.194 4.170 -0.000 0.000 0.297 241 I C 1.384 177.548 176.117 0.078 0.000 1.139 241 I CA 0.359 61.727 61.300 0.113 0.000 1.340 241 I CB -0.178 37.905 38.000 0.139 0.000 1.444 241 I HN 0.781 nan 8.210 nan 0.000 0.557 242 T N 2.147 116.745 114.554 0.073 0.000 3.067 242 T HA 0.059 4.409 4.350 -0.000 0.000 0.257 242 T C 0.673 175.380 174.700 0.012 0.000 1.105 242 T CA -0.012 62.112 62.100 0.039 0.000 1.104 242 T CB 0.041 68.931 68.868 0.037 0.000 0.925 242 T HN 0.653 nan 8.240 nan 0.000 0.498 243 N N -0.120 118.589 118.700 0.015 0.000 2.859 243 N HA 0.213 4.953 4.740 -0.000 0.000 0.250 243 N C -2.069 173.436 175.510 -0.009 0.000 1.341 243 N CA -0.850 52.189 53.050 -0.019 0.000 0.881 243 N CB 1.530 39.973 38.487 -0.073 0.000 1.516 243 N HN 0.019 nan 8.380 nan 0.000 0.503 244 K N 1.134 121.519 120.400 -0.026 0.000 2.263 244 K HA 0.296 4.616 4.320 -0.000 0.000 0.272 244 K C 0.270 176.831 176.600 -0.065 0.000 1.033 244 K CA -0.798 55.470 56.287 -0.032 0.000 0.884 244 K CB 1.644 34.130 32.500 -0.024 0.000 1.107 244 K HN 0.514 nan 8.250 nan 0.000 0.460 245 V N 1.514 121.387 119.914 -0.069 0.000 2.872 245 V HA 0.098 4.218 4.120 -0.000 0.000 0.307 245 V C 0.482 176.519 176.094 -0.096 0.000 1.072 245 V CA -0.670 61.579 62.300 -0.086 0.000 1.148 245 V CB 0.135 31.921 31.823 -0.062 0.000 0.954 245 V HN 0.448 nan 8.190 nan 0.000 0.490 246 I N 6.085 126.589 120.570 -0.109 0.000 2.662 246 I HA 0.089 4.259 4.170 -0.000 0.000 0.285 246 I C 0.933 176.962 176.117 -0.146 0.000 1.161 246 I CA 0.313 61.542 61.300 -0.119 0.000 1.415 246 I CB 0.527 38.456 38.000 -0.117 0.000 1.385 246 I HN 0.762 nan 8.210 nan 0.000 0.552 247 M N 3.898 123.408 119.600 -0.151 0.000 2.367 247 M HA 0.090 4.569 4.480 -0.000 0.000 0.256 247 M C 0.031 176.187 176.300 -0.241 0.000 1.091 247 M CA 0.299 55.496 55.300 -0.171 0.000 1.049 247 M CB -0.396 32.132 32.600 -0.121 0.000 1.406 247 M HN 0.606 nan 8.290 nan 0.000 0.498 248 D N -2.203 118.049 120.400 -0.248 0.000 2.477 248 D HA 0.213 4.852 4.640 -0.000 0.000 0.234 248 D C 0.014 176.120 176.300 -0.324 0.000 1.048 248 D CA -0.622 53.215 54.000 -0.273 0.000 0.959 248 D CB 0.290 41.027 40.800 -0.106 0.000 1.408 248 D HN -0.011 nan 8.370 nan 0.000 0.496 249 Y N -0.576 119.716 120.300 -0.013 0.000 2.546 249 Y HA 0.057 4.607 4.550 -0.000 0.000 0.287 249 Y C 1.648 177.541 175.900 -0.011 0.000 1.158 249 Y CA 0.295 58.388 58.100 -0.011 0.000 1.307 249 Y CB 0.315 38.770 38.460 -0.009 0.000 1.036 249 Y HN 0.405 nan 8.280 nan 0.000 0.532 250 E N -0.669 119.584 120.200 0.088 0.000 2.415 250 E HA 0.052 4.402 4.350 -0.000 0.000 0.197 250 E C 0.744 177.355 176.600 0.019 0.000 1.007 250 E CA 0.117 56.548 56.400 0.053 0.000 0.890 250 E CB -0.132 29.592 29.700 0.040 0.000 0.891 250 E HN 0.081 nan 8.360 nan 0.000 0.496 251 S N 0.644 116.342 115.700 -0.004 0.000 2.568 251 S HA 0.177 4.646 4.470 -0.000 0.000 0.282 251 S C 0.864 175.458 174.600 -0.010 0.000 1.338 251 S CA -0.319 57.869 58.200 -0.019 0.000 1.045 251 S CB 0.409 63.583 63.200 -0.044 0.000 0.873 251 S HN 0.231 nan 8.310 nan 0.000 0.516 252 L N 2.520 123.735 121.223 -0.014 0.000 2.693 252 L HA 0.308 4.647 4.340 -0.000 0.000 0.235 252 L C 0.538 177.394 176.870 -0.022 0.000 1.127 252 L CA -0.083 54.751 54.840 -0.011 0.000 0.914 252 L CB 0.112 42.167 42.059 -0.006 0.000 1.193 252 L HN 0.525 nan 8.230 nan 0.000 0.502 253 E N 1.722 121.901 120.200 -0.035 0.000 2.383 253 E HA 0.253 4.602 4.350 -0.000 0.000 0.264 253 E C -0.521 176.039 176.600 -0.066 0.000 1.050 253 E CA 0.206 56.576 56.400 -0.051 0.000 0.896 253 E CB 1.305 30.971 29.700 -0.058 0.000 0.982 253 E HN 0.058 nan 8.360 nan 0.000 0.424 254 K N 0.382 120.731 120.400 -0.084 0.000 2.427 254 K HA 0.525 4.845 4.320 -0.000 0.000 0.252 254 K C -0.723 175.754 176.600 -0.205 0.000 0.931 254 K CA -0.697 55.523 56.287 -0.113 0.000 0.793 254 K CB 2.199 34.658 32.500 -0.069 0.000 1.211 254 K HN 0.542 nan 8.250 nan 0.000 0.426 255 A N 3.225 125.839 122.820 -0.343 0.000 2.498 255 A HA 0.204 4.524 4.320 -0.000 0.000 0.239 255 A C -0.293 176.871 177.584 -0.700 0.000 1.068 255 A CA 0.030 51.660 52.037 -0.678 0.000 0.766 255 A CB -0.137 18.169 19.000 -1.157 0.000 1.003 255 A HN 0.900 nan 8.150 nan 0.000 0.497 256 N N 0.807 119.194 118.700 -0.523 0.000 2.504 256 N HA 0.108 4.848 4.740 -0.000 0.000 0.268 256 N C -0.097 175.456 175.510 0.072 0.000 1.184 256 N CA -0.539 52.447 53.050 -0.106 0.000 0.875 256 N CB 0.854 39.324 38.487 -0.028 0.000 1.630 256 N HN 0.599 nan 8.380 nan 0.000 0.486 257 H N 0.724 119.911 119.070 0.196 0.000 2.389 257 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 257 H C 1.661 177.044 175.328 0.091 0.000 1.081 257 H CA 2.259 58.419 56.048 0.185 0.000 1.345 257 H CB 0.383 30.243 29.762 0.163 0.000 1.393 257 H HN 0.792 nan 8.280 nan 0.000 0.520 258 E N 0.339 120.592 120.200 0.089 0.000 2.070 258 E HA -0.281 4.068 4.350 -0.000 0.000 0.197 258 E C 2.179 178.752 176.600 -0.045 0.000 1.004 258 E CA 1.567 57.978 56.400 0.018 0.000 0.805 258 E CB -0.094 29.631 29.700 0.041 0.000 0.744 258 E HN 0.704 nan 8.360 nan 0.000 0.451 259 E N -0.096 120.077 120.200 -0.044 0.000 2.077 259 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 259 E C 2.155 178.709 176.600 -0.076 0.000 0.989 259 E CA 1.370 57.736 56.400 -0.058 0.000 0.800 259 E CB 0.103 29.763 29.700 -0.067 0.000 0.746 259 E HN 0.171 nan 8.360 nan 0.000 0.452 260 V N 1.446 121.295 119.914 -0.107 0.000 2.332 260 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 260 V C 2.507 178.516 176.094 -0.142 0.000 1.055 260 V CA 1.618 63.850 62.300 -0.112 0.000 1.038 260 V CB -0.460 31.299 31.823 -0.107 0.000 0.651 260 V HN 0.347 nan 8.190 nan 0.000 0.450 261 L N -0.171 120.916 121.223 -0.226 0.000 2.083 261 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 261 L C 2.723 179.552 176.870 -0.069 0.000 1.083 261 L CA 1.426 56.174 54.840 -0.154 0.000 0.752 261 L CB -0.781 41.188 42.059 -0.149 0.000 0.899 261 L HN 0.366 nan 8.230 nan 0.000 0.433 262 A N 0.217 123.003 122.820 -0.057 0.000 1.865 262 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 262 A C 2.543 180.116 177.584 -0.019 0.000 1.191 262 A CA 1.910 53.929 52.037 -0.029 0.000 0.623 262 A CB -0.871 18.114 19.000 -0.026 0.000 0.826 262 A HN 0.400 nan 8.150 nan 0.000 0.444 263 A N -0.655 122.153 122.820 -0.020 0.000 1.978 263 A HA 0.067 4.387 4.320 -0.000 0.000 0.220 263 A C 2.356 179.946 177.584 0.010 0.000 1.170 263 A CA 2.108 54.143 52.037 -0.003 0.000 0.636 263 A CB -1.332 17.668 19.000 0.000 0.000 0.810 263 A HN 0.746 nan 8.150 nan 0.000 0.448 264 G N -0.400 108.403 108.800 0.004 0.000 2.434 264 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.214 264 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.214 264 G C 1.607 176.519 174.900 0.020 0.000 1.202 264 G CA 1.087 46.199 45.100 0.019 0.000 0.788 264 G HN 0.583 nan 8.290 nan 0.000 0.539 265 K N -0.166 120.237 120.400 0.005 0.000 2.127 265 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 265 K C 2.506 179.113 176.600 0.012 0.000 1.047 265 K CA 1.967 58.258 56.287 0.007 0.000 0.927 265 K CB -0.145 32.355 32.500 0.000 0.000 0.716 265 K HN 0.316 nan 8.250 nan 0.000 0.450 266 Q N -0.185 119.621 119.800 0.010 0.000 2.119 266 Q HA -0.022 4.318 4.340 -0.000 0.000 0.201 266 Q C 1.444 177.455 176.000 0.018 0.000 0.972 266 Q CA 1.811 57.620 55.803 0.011 0.000 0.847 266 Q CB -0.025 28.718 28.738 0.007 0.000 0.903 266 Q HN 0.437 nan 8.270 nan 0.000 0.433 267 A N -0.992 121.846 122.820 0.029 0.000 2.308 267 A HA 0.472 4.792 4.320 -0.000 0.000 0.217 267 A C 1.912 179.528 177.584 0.053 0.000 1.216 267 A CA 0.695 52.757 52.037 0.041 0.000 0.864 267 A CB -0.370 18.663 19.000 0.055 0.000 0.902 267 A HN 0.374 nan 8.150 nan 0.000 0.499 268 A N 0.388 123.236 122.820 0.047 0.000 1.915 268 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 268 A C 2.034 179.651 177.584 0.055 0.000 1.198 268 A CA 2.306 54.374 52.037 0.053 0.000 0.647 268 A CB -0.513 18.508 19.000 0.036 0.000 0.825 268 A HN 0.537 nan 8.150 nan 0.000 0.456 269 Q N -0.617 119.205 119.800 0.037 0.000 2.172 269 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 269 Q C 2.055 178.073 176.000 0.030 0.000 0.964 269 Q CA 1.680 57.500 55.803 0.028 0.000 0.855 269 Q CB -0.236 28.509 28.738 0.012 0.000 0.918 269 Q HN 0.819 nan 8.270 nan 0.000 0.444 270 K N 0.773 121.191 120.400 0.031 0.000 2.025 270 K HA -0.107 4.212 4.320 -0.000 0.000 0.207 270 K C 1.786 178.436 176.600 0.083 0.000 1.049 270 K CA 0.871 57.173 56.287 0.026 0.000 0.933 270 K CB -0.120 32.387 32.500 0.011 0.000 0.714 270 K HN 0.139 nan 8.250 nan 0.000 0.438 271 L N 1.257 122.549 121.223 0.116 0.000 2.012 271 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 271 L C 2.689 179.671 176.870 0.186 0.000 1.073 271 L CA 1.878 56.833 54.840 0.191 0.000 0.748 271 L CB -0.608 41.590 42.059 0.232 0.000 0.891 271 L HN 0.364 nan 8.230 nan 0.000 0.431 272 E N -0.216 120.058 120.200 0.124 0.000 2.130 272 E HA -0.326 4.024 4.350 -0.000 0.000 0.196 272 E C 2.270 178.912 176.600 0.070 0.000 0.998 272 E CA 1.581 58.033 56.400 0.088 0.000 0.806 272 E CB -0.002 29.733 29.700 0.058 0.000 0.738 272 E HN 0.471 nan 8.360 nan 0.000 0.459 273 Q N -0.880 118.962 119.800 0.070 0.000 2.123 273 Q HA -0.147 4.193 4.340 -0.000 0.000 0.199 273 Q C 1.905 177.959 176.000 0.091 0.000 0.966 273 Q CA 1.042 56.872 55.803 0.045 0.000 0.845 273 Q CB -0.090 28.650 28.738 0.004 0.000 0.907 273 Q HN 0.304 nan 8.270 nan 0.000 0.439 274 F N 0.101 120.030 119.950 -0.034 0.000 2.128 274 F HA -0.125 4.401 4.527 -0.000 0.000 0.295 274 F C 1.817 177.608 175.800 -0.015 0.000 1.100 274 F CA 1.002 58.990 58.000 -0.021 0.000 1.260 274 F CB -0.327 38.658 39.000 -0.024 0.000 1.009 274 F HN -0.127 nan 8.300 nan 0.000 0.476 275 V N -0.904 118.970 119.914 -0.067 0.000 2.515 275 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 275 V C 2.617 178.642 176.094 -0.115 0.000 1.058 275 V CA 1.735 63.965 62.300 -0.117 0.000 1.064 275 V CB -0.879 30.998 31.823 0.090 0.000 0.675 275 V HN 0.451 nan 8.190 nan 0.000 0.461 276 S N -0.136 115.528 115.700 -0.059 0.000 2.355 276 S HA -0.136 4.333 4.470 -0.000 0.000 0.222 276 S C 1.944 176.493 174.600 -0.084 0.000 1.031 276 S CA 1.570 59.741 58.200 -0.049 0.000 0.993 276 S CB -0.301 62.889 63.200 -0.017 0.000 0.859 276 S HN 0.503 nan 8.310 nan 0.000 0.453 277 I N 1.588 122.096 120.570 -0.102 0.000 2.163 277 I HA -0.181 3.988 4.170 -0.000 0.000 0.243 277 I C 2.429 178.433 176.117 -0.188 0.000 1.085 277 I CA 1.017 62.248 61.300 -0.114 0.000 1.347 277 I CB -0.308 37.646 38.000 -0.077 0.000 1.044 277 I HN 0.350 nan 8.210 nan 0.000 0.408 278 L N 0.145 121.173 121.223 -0.326 0.000 2.013 278 L HA -0.279 4.060 4.340 -0.000 0.000 0.212 278 L C 2.626 179.339 176.870 -0.261 0.000 1.073 278 L CA 1.920 56.514 54.840 -0.410 0.000 0.753 278 L CB -0.367 41.346 42.059 -0.577 0.000 0.890 278 L HN 0.320 nan 8.230 nan 0.000 0.432 279 M N -0.792 118.703 119.600 -0.174 0.000 2.202 279 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 279 M C 2.310 178.564 176.300 -0.078 0.000 1.063 279 M CA 1.742 56.979 55.300 -0.105 0.000 1.097 279 M CB -1.382 31.184 32.600 -0.057 0.000 1.382 279 M HN 0.332 nan 8.290 nan 0.000 0.413 280 A N -0.275 122.499 122.820 -0.076 0.000 2.067 280 A HA -0.031 4.288 4.320 -0.000 0.000 0.217 280 A C 2.266 179.819 177.584 -0.052 0.000 1.156 280 A CA 1.608 53.616 52.037 -0.049 0.000 0.683 280 A CB -0.503 18.473 19.000 -0.041 0.000 0.808 280 A HN 0.582 nan 8.150 nan 0.000 0.455 281 S N -0.626 115.027 115.700 -0.078 0.000 2.503 281 S HA 0.251 4.721 4.470 -0.000 0.000 0.217 281 S C 0.580 175.140 174.600 -0.067 0.000 0.999 281 S CA -0.380 57.779 58.200 -0.068 0.000 0.914 281 S CB -0.554 62.597 63.200 -0.083 0.000 0.782 281 S HN 0.363 nan 8.310 nan 0.000 0.520 282 I N 3.657 124.177 120.570 -0.083 0.000 2.741 282 I HA 0.141 4.310 4.170 -0.000 0.000 0.288 282 I C -2.141 173.959 176.117 -0.029 0.000 1.192 282 I CA -1.704 59.557 61.300 -0.065 0.000 1.426 282 I CB 0.040 37.997 38.000 -0.072 0.000 1.367 282 I HN 0.088 nan 8.210 nan 0.000 0.563 283 P HA 0.103 nan 4.420 nan 0.000 0.270 283 P C -0.330 176.973 177.300 0.005 0.000 1.223 283 P CA -0.281 62.818 63.100 -0.001 0.000 0.785 283 P CB 0.459 32.163 31.700 0.007 0.000 0.923 284 L N 2.587 123.816 121.223 0.009 0.000 2.464 284 L HA 0.277 4.616 4.340 -0.000 0.000 0.264 284 L C -1.571 175.310 176.870 0.019 0.000 1.199 284 L CA -1.610 53.239 54.840 0.015 0.000 0.818 284 L CB -0.154 41.914 42.059 0.015 0.000 1.102 284 L HN 0.332 nan 8.230 nan 0.000 0.473 285 P HA 0.210 nan 4.420 nan 0.000 0.278 285 P C -1.392 175.922 177.300 0.023 0.000 1.258 285 P CA -0.612 62.502 63.100 0.025 0.000 0.811 285 P CB 0.801 32.518 31.700 0.028 0.000 1.063 286 D N 0.489 120.903 120.400 0.024 0.000 2.451 286 D HA 0.397 5.037 4.640 -0.000 0.000 0.259 286 D C 0.163 176.474 176.300 0.019 0.000 1.201 286 D CA -0.151 53.862 54.000 0.021 0.000 1.028 286 D CB 0.662 41.475 40.800 0.022 0.000 1.095 286 D HN 0.271 nan 8.370 nan 0.000 0.539 287 K N 0.000 120.409 120.400 0.016 0.000 2.780 287 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 287 K CA 0.000 56.295 56.287 0.013 0.000 0.838 287 K CB 0.000 32.507 32.500 0.012 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543