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 3l8a_1_A DATA FIRST_RESID 4 DATA SEQUENCE YDFTTRPDRL NQFTYKWKTS ENNPELLQMW VADMDFLPVP EIKEAIINYG DATA SEQUENCE REHIFGYNYF NDDLYQAVID WERKEHDYAV VKEDILFIDG VVPAISIALQ DATA SEQUENCE AFSEKGDAVL INSPVYYPFA RTIRLNDHRL VENSLQIING RFEIDFEQLE DATA SEQUENCE KDIIDNNVKI YLLCSPHNPG GRVWDNDDLI KIAELCKKHG VILVSDEIHQ DATA SEQUENCE DLALFGNTHH SLNTLDASYK DFTIILSSAT KTFNIAGTKN SFAIIQNESL DATA SEQUENCE RRKFQYRQLA NNQHEVPTVG MIATQAAFQY GKPWLEELKT VIEGNIKLVI DATA SEQUENCE KELEAKTKIK VMEPEGTYLV WLDFSAYAIA QPQLSEKLQN EAKVVLNDGA DATA SEQUENCE HFGKEGKYFA RLNVATPKNT VQEALSRIIS VF 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.879 175.900 -0.035 0.000 1.272 4 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 4 Y CB 0.000 38.540 38.460 0.133 0.000 1.050 5 D N 1.223 121.620 120.400 -0.005 0.000 2.412 5 D HA 0.338 4.880 4.640 -0.164 0.000 0.224 5 D C -0.766 175.359 176.300 -0.293 0.000 1.093 5 D CA -0.074 53.891 54.000 -0.057 0.000 0.850 5 D CB 0.269 41.066 40.800 -0.004 0.000 1.046 5 D HN 0.424 nan 8.370 nan 0.000 0.507 6 F N 1.494 121.438 119.950 -0.011 0.000 2.698 6 F HA 0.103 4.554 4.527 -0.126 0.000 0.304 6 F C 2.043 177.916 175.800 0.121 0.000 1.108 6 F CA -0.114 57.802 58.000 -0.141 0.000 1.263 6 F CB 0.748 39.457 39.000 -0.486 0.000 1.013 6 F HN 0.336 nan 8.300 nan 0.000 0.532 7 T N -4.945 109.749 114.554 0.234 0.000 3.018 7 T HA 0.070 4.321 4.350 -0.164 0.000 0.246 7 T C 0.981 175.782 174.700 0.169 0.000 1.026 7 T CA 0.229 62.449 62.100 0.200 0.000 1.081 7 T CB -0.351 68.596 68.868 0.132 0.000 0.970 7 T HN -0.093 nan 8.240 nan 0.000 0.475 8 T N 3.380 118.018 114.554 0.139 0.000 2.769 8 T HA 0.273 4.524 4.350 -0.164 0.000 0.293 8 T C -0.060 174.707 174.700 0.111 0.000 0.931 8 T CA -0.260 61.897 62.100 0.094 0.000 1.139 8 T CB 0.504 69.407 68.868 0.059 0.000 0.881 8 T HN 0.295 nan 8.240 nan 0.000 0.532 9 R N 4.873 125.407 120.500 0.058 0.000 2.220 9 R HA 0.267 4.508 4.340 -0.164 0.000 0.340 9 R C -2.438 173.821 176.300 -0.068 0.000 1.076 9 R CA -1.733 54.368 56.100 0.002 0.000 0.920 9 R CB 0.178 30.466 30.300 -0.021 0.000 1.062 9 R HN 0.325 nan 8.270 nan 0.000 0.469 10 P HA -0.051 nan 4.420 nan 0.000 0.265 10 P C -1.017 176.150 177.300 -0.222 0.000 1.193 10 P CA -0.032 63.001 63.100 -0.112 0.000 0.765 10 P CB 0.547 32.194 31.700 -0.088 0.000 0.823 11 D N 2.633 122.914 120.400 -0.198 0.000 2.344 11 D HA 0.042 4.584 4.640 -0.164 0.000 0.253 11 D C 0.387 176.536 176.300 -0.251 0.000 1.255 11 D CA 0.019 53.867 54.000 -0.254 0.000 0.894 11 D CB 0.336 41.038 40.800 -0.164 0.000 1.067 11 D HN 0.222 nan 8.370 nan 0.000 0.492 12 R N 3.295 123.572 120.500 -0.372 0.000 2.509 12 R HA 0.224 4.466 4.340 -0.164 0.000 0.300 12 R C 1.609 177.810 176.300 -0.166 0.000 0.985 12 R CA -0.195 55.746 56.100 -0.264 0.000 1.092 12 R CB 0.528 30.666 30.300 -0.270 0.000 1.237 12 R HN 0.400 nan 8.270 nan 0.000 0.546 13 L N 0.674 121.801 121.223 -0.160 0.000 2.201 13 L HA -0.103 4.139 4.340 -0.164 0.000 0.212 13 L C 0.833 177.721 176.870 0.030 0.000 1.105 13 L CA 1.056 55.879 54.840 -0.029 0.000 0.775 13 L CB -0.127 41.911 42.059 -0.034 0.000 0.913 13 L HN 0.259 nan 8.230 nan 0.000 0.440 14 N N -0.187 118.516 118.700 0.005 0.000 2.273 14 N HA 0.050 4.691 4.740 -0.164 0.000 0.231 14 N C 0.384 175.946 175.510 0.087 0.000 1.134 14 N CA 0.203 53.289 53.050 0.060 0.000 0.856 14 N CB 0.768 39.279 38.487 0.041 0.000 1.068 14 N HN 0.453 nan 8.380 nan 0.000 0.510 15 Q N 0.146 119.935 119.800 -0.019 0.000 2.165 15 Q HA 0.153 4.394 4.340 -0.164 0.000 0.245 15 Q C -0.634 174.966 176.000 -0.665 0.000 0.841 15 Q CA -0.548 55.077 55.803 -0.298 0.000 1.078 15 Q CB -0.195 28.357 28.738 -0.309 0.000 1.169 15 Q HN 0.346 nan 8.270 nan 0.000 0.475 16 F N -0.115 119.866 119.950 0.051 0.000 2.783 16 F HA -0.273 4.157 4.527 -0.161 0.000 0.222 16 F C -0.018 175.831 175.800 0.082 0.000 1.028 16 F CA 0.574 58.613 58.000 0.065 0.000 0.862 16 F CB -2.673 36.352 39.000 0.042 0.000 0.744 16 F HN -0.012 nan 8.300 nan 0.000 0.850 17 T N -3.373 111.215 114.554 0.056 0.000 2.909 17 T HA 0.275 4.526 4.350 -0.164 0.000 0.286 17 T C 0.703 175.497 174.700 0.156 0.000 1.002 17 T CA -0.003 62.138 62.100 0.068 0.000 1.074 17 T CB 1.520 70.462 68.868 0.124 0.000 0.984 17 T HN 0.503 nan 8.240 nan 0.000 0.495 18 Y N 2.375 122.741 120.300 0.110 0.000 2.128 18 Y HA -0.121 4.331 4.550 -0.164 0.000 0.284 18 Y C 2.641 178.648 175.900 0.179 0.000 1.154 18 Y CA 2.039 60.221 58.100 0.137 0.000 1.149 18 Y CB -0.632 37.852 38.460 0.040 0.000 0.976 18 Y HN 0.980 nan 8.280 nan 0.000 0.505 19 K N -1.630 118.765 120.400 -0.008 0.000 2.057 19 K HA -0.221 4.001 4.320 -0.164 0.000 0.207 19 K C 1.393 177.988 176.600 -0.010 0.000 1.049 19 K CA 2.182 58.355 56.287 -0.190 0.000 0.931 19 K CB -0.517 31.767 32.500 -0.362 0.000 0.714 19 K HN 0.611 nan 8.250 nan 0.000 0.440 20 W N 0.814 122.220 121.300 0.177 0.000 3.123 20 W HA 0.260 4.818 4.660 -0.170 0.000 0.383 20 W C 1.436 178.043 176.519 0.146 0.000 1.102 20 W CA -0.646 56.795 57.345 0.160 0.000 1.865 20 W CB 0.398 29.905 29.460 0.079 0.000 1.111 20 W HN 0.045 nan 8.180 nan 0.000 0.621 21 K N 0.778 121.366 120.400 0.313 0.000 2.034 21 K HA -0.238 3.984 4.320 -0.164 0.000 0.214 21 K C 1.975 178.683 176.600 0.181 0.000 1.051 21 K CA 2.381 58.808 56.287 0.232 0.000 0.931 21 K CB -0.385 32.239 32.500 0.207 0.000 0.715 21 K HN 0.180 nan 8.250 nan 0.000 0.446 22 T N -2.127 112.513 114.554 0.143 0.000 3.160 22 T HA 0.069 4.320 4.350 -0.164 0.000 0.257 22 T C 1.492 176.257 174.700 0.107 0.000 1.147 22 T CA 0.922 63.069 62.100 0.079 0.000 1.064 22 T CB 0.205 69.069 68.868 -0.006 0.000 0.949 22 T HN 0.035 nan 8.240 nan 0.000 0.526 23 S N 0.969 116.786 115.700 0.194 0.000 2.535 23 S HA 0.145 4.516 4.470 -0.164 0.000 0.214 23 S C 1.673 176.390 174.600 0.195 0.000 0.980 23 S CA -0.229 58.114 58.200 0.239 0.000 0.907 23 S CB 0.026 63.506 63.200 0.468 0.000 0.790 23 S HN 0.636 nan 8.310 nan 0.000 0.510 24 E N 1.913 122.216 120.200 0.172 0.000 2.110 24 E HA -0.112 4.140 4.350 -0.164 0.000 0.193 24 E C 1.710 178.363 176.600 0.089 0.000 0.988 24 E CA 1.317 57.794 56.400 0.127 0.000 0.804 24 E CB -0.270 29.506 29.700 0.127 0.000 0.745 24 E HN 0.682 nan 8.360 nan 0.000 0.458 25 N N 1.198 119.947 118.700 0.080 0.000 2.273 25 N HA 0.054 4.696 4.740 -0.164 0.000 0.231 25 N C 0.129 175.672 175.510 0.056 0.000 1.134 25 N CA -0.021 53.064 53.050 0.058 0.000 0.856 25 N CB 0.302 38.816 38.487 0.046 0.000 1.068 25 N HN -0.054 nan 8.380 nan 0.000 0.510 26 N N -0.118 118.626 118.700 0.074 0.000 2.805 26 N HA 0.146 4.788 4.740 -0.164 0.000 0.216 26 N C -2.646 172.925 175.510 0.102 0.000 1.447 26 N CA -1.198 51.895 53.050 0.072 0.000 0.785 26 N CB 1.290 39.815 38.487 0.062 0.000 1.458 26 N HN 0.013 nan 8.380 nan 0.000 0.547 27 P HA -0.047 nan 4.420 nan 0.000 0.222 27 P C 0.963 178.332 177.300 0.115 0.000 1.147 27 P CA 1.256 64.414 63.100 0.097 0.000 0.790 27 P CB 0.244 31.973 31.700 0.048 0.000 0.780 28 E N -0.019 120.239 120.200 0.096 0.000 2.427 28 E HA -0.018 4.233 4.350 -0.164 0.000 0.196 28 E C 1.007 177.680 176.600 0.123 0.000 1.028 28 E CA 0.056 56.513 56.400 0.095 0.000 0.864 28 E CB -0.899 28.839 29.700 0.063 0.000 0.813 28 E HN 0.167 nan 8.360 nan 0.000 0.514 29 L N 1.150 122.458 121.223 0.141 0.000 2.369 29 L HA 0.343 4.584 4.340 -0.164 0.000 0.279 29 L C -0.182 176.811 176.870 0.205 0.000 1.108 29 L CA -0.332 54.586 54.840 0.129 0.000 0.852 29 L CB 0.603 42.716 42.059 0.090 0.000 1.169 29 L HN 0.255 nan 8.230 nan 0.000 0.452 30 L N 5.673 126.985 121.223 0.147 0.000 2.331 30 L HA 0.327 4.569 4.340 -0.164 0.000 0.278 30 L C -0.010 176.808 176.870 -0.086 0.000 1.106 30 L CA -0.381 54.550 54.840 0.151 0.000 0.824 30 L CB 0.792 42.941 42.059 0.150 0.000 1.142 30 L HN 0.569 nan 8.230 nan 0.000 0.443 31 Q N 5.659 125.158 119.800 -0.502 0.000 2.325 31 Q HA 0.403 4.645 4.340 -0.164 0.000 0.262 31 Q C -0.379 175.449 176.000 -0.287 0.000 0.968 31 Q CA -0.204 55.272 55.803 -0.544 0.000 0.877 31 Q CB 2.422 30.406 28.738 -1.257 0.000 1.253 31 Q HN 0.588 nan 8.270 nan 0.000 0.448 32 M N 2.021 121.643 119.600 0.037 0.000 3.181 32 M HA 0.134 4.515 4.480 -0.164 0.000 0.422 32 M C -0.186 176.234 176.300 0.200 0.000 1.481 32 M CA -0.088 55.257 55.300 0.074 0.000 0.783 32 M CB 0.190 32.841 32.600 0.085 0.000 1.437 32 M HN 0.660 nan 8.290 nan 0.000 0.505 33 W N -0.221 121.044 121.300 -0.058 0.000 4.252 33 W HA 0.408 4.973 4.660 -0.159 0.000 0.192 33 W C 0.235 176.811 176.519 0.096 0.000 2.591 33 W CA -0.070 57.295 57.345 0.033 0.000 2.174 33 W CB -1.293 28.169 29.460 0.004 0.000 1.743 33 W HN -0.153 nan 8.180 nan 0.000 0.516 34 V N 3.341 122.724 119.914 -0.885 0.000 2.814 34 V HA 0.280 4.301 4.120 -0.164 0.000 0.307 34 V C 0.691 176.628 176.094 -0.261 0.000 1.089 34 V CA 0.692 62.573 62.300 -0.698 0.000 1.212 34 V CB 0.589 31.631 31.823 -1.302 0.000 0.912 34 V HN 0.404 nan 8.190 nan 0.000 0.497 35 A N 5.557 128.366 122.820 -0.020 0.000 3.037 35 A HA 0.503 4.724 4.320 -0.164 0.000 0.272 35 A C -0.092 177.599 177.584 0.177 0.000 1.723 35 A CA -0.051 52.096 52.037 0.182 0.000 1.413 35 A CB -0.836 18.263 19.000 0.164 0.000 1.112 35 A HN 1.016 nan 8.150 nan 0.000 0.606 36 D N 0.083 120.528 120.400 0.074 0.000 2.566 36 D HA 0.612 5.153 4.640 -0.164 0.000 0.254 36 D C -0.307 175.972 176.300 -0.036 0.000 1.090 36 D CA -0.730 53.310 54.000 0.066 0.000 1.034 36 D CB 0.600 41.406 40.800 0.009 0.000 1.434 36 D HN 0.207 nan 8.370 nan 0.000 0.509 37 M N -0.045 119.516 119.600 -0.065 0.000 2.423 37 M HA 0.326 4.707 4.480 -0.164 0.000 0.335 37 M C -0.657 175.560 176.300 -0.139 0.000 1.177 37 M CA -0.744 54.440 55.300 -0.193 0.000 1.038 37 M CB 1.544 34.114 32.600 -0.050 0.000 1.641 37 M HN 0.207 nan 8.290 nan 0.000 0.455 38 D N 2.694 122.901 120.400 -0.321 0.000 2.973 38 D HA 0.351 4.893 4.640 -0.164 0.000 0.263 38 D C -1.226 174.853 176.300 -0.369 0.000 1.266 38 D CA 0.343 54.217 54.000 -0.210 0.000 0.975 38 D CB -0.029 40.749 40.800 -0.035 0.000 1.032 38 D HN 0.221 nan 8.370 nan 0.000 0.510 39 F N -0.169 119.836 119.950 0.092 0.000 2.593 39 F HA 0.392 4.835 4.527 -0.141 0.000 0.320 39 F C 0.641 176.463 175.800 0.036 0.000 1.060 39 F CA -1.064 56.992 58.000 0.093 0.000 0.940 39 F CB 0.995 40.120 39.000 0.210 0.000 1.268 39 F HN -0.194 nan 8.300 nan 0.000 0.475 40 L N 3.100 124.450 121.223 0.212 0.000 2.483 40 L HA 0.175 4.416 4.340 -0.164 0.000 0.275 40 L C -1.995 174.890 176.870 0.024 0.000 1.220 40 L CA -1.523 53.359 54.840 0.069 0.000 0.833 40 L CB -0.029 42.046 42.059 0.027 0.000 1.102 40 L HN 0.351 nan 8.230 nan 0.000 0.490 41 P HA 0.061 nan 4.420 nan 0.000 0.272 41 P C -0.711 176.375 177.300 -0.357 0.000 1.230 41 P CA -0.499 62.479 63.100 -0.204 0.000 0.788 41 P CB 0.386 31.983 31.700 -0.172 0.000 0.949 42 V N 4.132 123.638 119.914 -0.679 0.000 2.557 42 V HA -0.061 3.960 4.120 -0.164 0.000 0.301 42 V C -1.164 174.732 176.094 -0.330 0.000 1.026 42 V CA -0.198 61.646 62.300 -0.761 0.000 1.137 42 V CB -0.078 31.235 31.823 -0.849 0.000 0.917 42 V HN 0.615 nan 8.190 nan 0.000 0.484 43 P HA -0.144 nan 4.420 nan 0.000 0.215 43 P C 1.369 178.586 177.300 -0.137 0.000 1.157 43 P CA 1.162 64.216 63.100 -0.076 0.000 0.874 43 P CB 0.292 32.014 31.700 0.037 0.000 0.790 44 E N -1.115 118.983 120.200 -0.170 0.000 2.204 44 E HA -0.092 4.160 4.350 -0.164 0.000 0.194 44 E C 1.965 178.436 176.600 -0.215 0.000 0.989 44 E CA 0.744 56.989 56.400 -0.259 0.000 0.824 44 E CB -0.727 28.733 29.700 -0.400 0.000 0.756 44 E HN 0.274 nan 8.360 nan 0.000 0.477 45 I N 0.708 121.139 120.570 -0.231 0.000 2.233 45 I HA -0.252 3.820 4.170 -0.164 0.000 0.243 45 I C 2.406 178.415 176.117 -0.181 0.000 1.093 45 I CA 1.019 62.181 61.300 -0.231 0.000 1.380 45 I CB -0.238 37.579 38.000 -0.305 0.000 1.067 45 I HN 0.043 nan 8.210 nan 0.000 0.413 46 K N 1.458 121.754 120.400 -0.172 0.000 2.044 46 K HA -0.271 3.950 4.320 -0.164 0.000 0.210 46 K C 2.249 178.790 176.600 -0.099 0.000 1.049 46 K CA 2.328 58.539 56.287 -0.126 0.000 0.927 46 K CB -0.180 32.251 32.500 -0.114 0.000 0.713 46 K HN 0.352 nan 8.250 nan 0.000 0.443 47 E N 0.477 120.611 120.200 -0.109 0.000 2.085 47 E HA -0.159 4.093 4.350 -0.164 0.000 0.194 47 E C 1.907 178.466 176.600 -0.068 0.000 0.994 47 E CA 1.569 57.916 56.400 -0.089 0.000 0.801 47 E CB -0.928 28.701 29.700 -0.119 0.000 0.743 47 E HN 0.623 nan 8.360 nan 0.000 0.453 48 A N 0.315 123.083 122.820 -0.088 0.000 1.898 48 A HA 0.053 4.275 4.320 -0.164 0.000 0.216 48 A C 2.497 180.060 177.584 -0.036 0.000 1.181 48 A CA 1.484 53.485 52.037 -0.061 0.000 0.620 48 A CB -0.317 18.632 19.000 -0.086 0.000 0.819 48 A HN 0.516 nan 8.150 nan 0.000 0.442 49 I N -0.475 120.061 120.570 -0.058 0.000 2.286 49 I HA -0.211 3.860 4.170 -0.164 0.000 0.245 49 I C 2.247 178.396 176.117 0.053 0.000 1.104 49 I CA 1.067 62.355 61.300 -0.020 0.000 1.397 49 I CB -0.331 37.627 38.000 -0.069 0.000 1.072 49 I HN 0.284 nan 8.210 nan 0.000 0.417 50 I N 0.905 121.482 120.570 0.013 0.000 2.163 50 I HA -0.363 3.709 4.170 -0.164 0.000 0.243 50 I C 2.507 178.657 176.117 0.056 0.000 1.085 50 I CA 1.548 62.863 61.300 0.024 0.000 1.347 50 I CB -0.658 37.339 38.000 -0.005 0.000 1.044 50 I HN 0.399 nan 8.210 nan 0.000 0.408 51 N N 0.567 119.301 118.700 0.056 0.000 2.104 51 N HA -0.287 4.355 4.740 -0.164 0.000 0.190 51 N C 2.170 177.778 175.510 0.162 0.000 1.024 51 N CA 1.636 54.736 53.050 0.084 0.000 0.853 51 N CB -0.154 38.374 38.487 0.070 0.000 1.008 51 N HN 0.351 nan 8.380 nan 0.000 0.424 52 Y N 1.299 121.605 120.300 0.012 0.000 2.128 52 Y HA -0.085 4.367 4.550 -0.163 0.000 0.284 52 Y C 2.437 178.459 175.900 0.203 0.000 1.154 52 Y CA 2.157 60.246 58.100 -0.020 0.000 1.149 52 Y CB -0.931 37.426 38.460 -0.172 0.000 0.976 52 Y HN 0.052 nan 8.280 nan 0.000 0.505 53 G N -0.114 108.751 108.800 0.109 0.000 2.418 53 G HA2 -0.233 3.629 3.960 -0.164 0.000 0.217 53 G HA3 -0.233 3.629 3.960 -0.164 0.000 0.217 53 G C 1.789 176.764 174.900 0.124 0.000 1.158 53 G CA 0.811 45.979 45.100 0.113 0.000 0.771 53 G HN 0.388 nan 8.290 nan 0.000 0.545 54 R N -0.101 120.440 120.500 0.068 0.000 2.153 54 R HA 0.081 4.323 4.340 -0.164 0.000 0.218 54 R C 2.186 178.481 176.300 -0.009 0.000 1.072 54 R CA 1.250 57.368 56.100 0.031 0.000 0.990 54 R CB 0.033 30.348 30.300 0.024 0.000 0.889 54 R HN 0.439 nan 8.270 nan 0.000 0.452 55 E N -1.652 118.549 120.200 0.003 0.000 2.391 55 E HA 0.066 4.318 4.350 -0.164 0.000 0.206 55 E C -0.199 176.303 176.600 -0.163 0.000 0.851 55 E CA -0.078 56.293 56.400 -0.048 0.000 1.059 55 E CB 0.420 30.129 29.700 0.015 0.000 1.065 55 E HN 0.240 nan 8.360 nan 0.000 0.512 56 H N 0.436 119.312 119.070 -0.322 0.000 2.551 56 H HA 0.153 4.612 4.556 -0.163 0.000 0.358 56 H C -0.039 174.792 175.328 -0.830 0.000 1.151 56 H CA -0.180 55.603 56.048 -0.441 0.000 1.374 56 H CB 0.702 30.236 29.762 -0.380 0.000 1.473 56 H HN -0.056 nan 8.280 nan 0.000 0.574 57 I N 3.150 123.414 120.570 -0.510 0.000 2.395 57 I HA -0.036 4.035 4.170 -0.164 0.000 0.289 57 I C 0.164 176.012 176.117 -0.450 0.000 1.023 57 I CA -0.339 60.612 61.300 -0.581 0.000 1.350 57 I CB 0.015 37.842 38.000 -0.287 0.000 1.409 57 I HN 0.552 nan 8.210 nan 0.000 0.507 58 F N 4.356 124.252 119.950 -0.091 0.000 2.843 58 F HA 0.303 4.732 4.527 -0.164 0.000 0.290 58 F C 1.391 177.149 175.800 -0.071 0.000 1.221 58 F CA -0.515 57.443 58.000 -0.070 0.000 1.413 58 F CB -0.903 38.036 39.000 -0.102 0.000 1.019 58 F HN 0.517 nan 8.300 nan 0.000 0.512 59 G N -1.122 107.691 108.800 0.021 0.000 2.666 59 G HA2 0.205 4.066 3.960 -0.164 0.000 0.207 59 G HA3 0.205 4.066 3.960 -0.164 0.000 0.207 59 G C -1.006 173.818 174.900 -0.127 0.000 1.481 59 G CA -0.431 44.604 45.100 -0.108 0.000 1.071 59 G HN 0.086 nan 8.290 nan 0.000 0.572 60 Y N 0.576 120.904 120.300 0.046 0.000 2.304 60 Y HA 0.330 4.782 4.550 -0.164 0.000 0.327 60 Y C 0.930 176.832 175.900 0.004 0.000 1.209 60 Y CA -0.097 58.014 58.100 0.018 0.000 1.299 60 Y CB 0.859 39.328 38.460 0.016 0.000 1.249 60 Y HN 0.235 nan 8.280 nan 0.000 0.519 61 N N 1.045 119.808 118.700 0.104 0.000 2.262 61 N HA 0.253 4.895 4.740 -0.164 0.000 0.295 61 N C -1.508 173.930 175.510 -0.120 0.000 1.161 61 N CA -0.797 52.224 53.050 -0.047 0.000 0.767 61 N CB 2.442 40.852 38.487 -0.128 0.000 1.499 61 N HN 0.575 nan 8.380 nan 0.000 0.476 62 Y N -0.990 119.247 120.300 -0.104 0.000 2.488 62 Y HA 0.642 5.093 4.550 -0.164 0.000 0.325 62 Y C -0.396 175.387 175.900 -0.195 0.000 1.204 62 Y CA -1.129 56.863 58.100 -0.180 0.000 1.229 62 Y CB 0.244 38.697 38.460 -0.011 0.000 1.274 62 Y HN 0.239 nan 8.280 nan 0.000 0.493 63 F N 2.944 123.060 119.950 0.277 0.000 2.466 63 F HA 0.172 4.601 4.527 -0.164 0.000 0.363 63 F C 0.314 176.333 175.800 0.365 0.000 1.109 63 F CA -0.703 57.367 58.000 0.117 0.000 1.161 63 F CB -0.520 38.547 39.000 0.111 0.000 1.117 63 F HN 0.626 nan 8.300 nan 0.000 0.539 64 N N 0.939 119.814 118.700 0.291 0.000 2.445 64 N HA 0.082 4.724 4.740 -0.164 0.000 0.264 64 N C 0.495 176.255 175.510 0.416 0.000 1.227 64 N CA -0.440 52.831 53.050 0.368 0.000 0.963 64 N CB 0.560 39.117 38.487 0.116 0.000 1.188 64 N HN 0.337 nan 8.380 nan 0.000 0.491 65 D N -0.519 120.102 120.400 0.368 0.000 2.178 65 D HA -0.125 4.417 4.640 -0.164 0.000 0.201 65 D C 0.602 177.056 176.300 0.257 0.000 0.980 65 D CA 1.126 55.320 54.000 0.323 0.000 0.842 65 D CB -0.178 40.741 40.800 0.199 0.000 0.948 65 D HN 0.572 nan 8.370 nan 0.000 0.472 66 D N 0.009 120.514 120.400 0.175 0.000 2.144 66 D HA -0.105 4.436 4.640 -0.164 0.000 0.200 66 D C 2.131 178.490 176.300 0.099 0.000 0.978 66 D CA 0.218 54.286 54.000 0.113 0.000 0.833 66 D CB -0.205 40.638 40.800 0.071 0.000 0.961 66 D HN 0.170 nan 8.370 nan 0.000 0.470 67 L N -0.126 121.142 121.223 0.075 0.000 2.005 67 L HA -0.172 4.070 4.340 -0.164 0.000 0.207 67 L C 2.027 178.947 176.870 0.084 0.000 1.072 67 L CA 1.625 56.453 54.840 -0.019 0.000 0.744 67 L CB -0.938 40.995 42.059 -0.211 0.000 0.895 67 L HN -0.029 nan 8.230 nan 0.000 0.433 68 Y N -0.212 120.215 120.300 0.211 0.000 2.128 68 Y HA -0.306 4.146 4.550 -0.163 0.000 0.284 68 Y C 2.891 178.850 175.900 0.098 0.000 1.154 68 Y CA 2.054 60.272 58.100 0.197 0.000 1.149 68 Y CB -0.695 37.858 38.460 0.156 0.000 0.976 68 Y HN 0.339 nan 8.280 nan 0.000 0.505 69 Q N 0.186 120.133 119.800 0.244 0.000 2.124 69 Q HA -0.141 4.101 4.340 -0.164 0.000 0.202 69 Q C 2.327 178.396 176.000 0.115 0.000 0.977 69 Q CA 1.638 57.525 55.803 0.141 0.000 0.850 69 Q CB -0.545 28.258 28.738 0.108 0.000 0.901 69 Q HN 0.424 nan 8.270 nan 0.000 0.429 70 A N -0.748 122.149 122.820 0.129 0.000 1.908 70 A HA -0.156 4.066 4.320 -0.164 0.000 0.218 70 A C 2.248 179.952 177.584 0.200 0.000 1.181 70 A CA 1.781 53.915 52.037 0.161 0.000 0.627 70 A CB -0.843 18.250 19.000 0.155 0.000 0.818 70 A HN 0.270 nan 8.150 nan 0.000 0.445 71 V N 0.072 120.083 119.914 0.161 0.000 2.358 71 V HA -0.240 3.782 4.120 -0.164 0.000 0.246 71 V C 2.417 178.477 176.094 -0.058 0.000 1.047 71 V CA 1.889 64.180 62.300 -0.016 0.000 1.035 71 V CB -0.690 30.986 31.823 -0.245 0.000 0.658 71 V HN 0.565 nan 8.190 nan 0.000 0.452 72 I N 0.301 120.866 120.570 -0.007 0.000 2.163 72 I HA -0.264 3.807 4.170 -0.164 0.000 0.243 72 I C 2.308 178.421 176.117 -0.006 0.000 1.085 72 I CA 1.775 63.061 61.300 -0.023 0.000 1.347 72 I CB -0.511 37.489 38.000 0.001 0.000 1.044 72 I HN 0.318 nan 8.210 nan 0.000 0.408 73 D N -0.033 120.386 120.400 0.031 0.000 2.117 73 D HA -0.228 4.313 4.640 -0.164 0.000 0.197 73 D C 1.753 178.065 176.300 0.020 0.000 0.987 73 D CA 1.013 55.030 54.000 0.029 0.000 0.829 73 D CB -0.401 40.433 40.800 0.056 0.000 0.961 73 D HN 0.489 nan 8.370 nan 0.000 0.460 74 W N 1.766 122.947 121.300 -0.198 0.000 2.355 74 W HA -0.163 4.368 4.660 -0.216 0.000 0.309 74 W C 1.728 178.139 176.519 -0.179 0.000 1.206 74 W CA 0.963 58.116 57.345 -0.321 0.000 1.284 74 W CB 0.170 29.096 29.460 -0.890 0.000 1.145 74 W HN -0.063 nan 8.180 nan 0.000 0.502 75 E N 0.137 120.362 120.200 0.042 0.000 2.077 75 E HA -0.237 4.015 4.350 -0.164 0.000 0.193 75 E C 2.092 178.725 176.600 0.054 0.000 0.989 75 E CA 1.304 57.782 56.400 0.130 0.000 0.800 75 E CB -0.583 29.189 29.700 0.119 0.000 0.746 75 E HN 0.385 nan 8.360 nan 0.000 0.452 76 R N 1.162 121.649 120.500 -0.022 0.000 2.062 76 R HA -0.102 4.139 4.340 -0.164 0.000 0.231 76 R C 2.182 178.425 176.300 -0.095 0.000 1.136 76 R CA 1.549 57.630 56.100 -0.033 0.000 0.948 76 R CB 0.064 30.340 30.300 -0.039 0.000 0.845 76 R HN -0.000 nan 8.270 nan 0.000 0.430 77 K N -0.239 120.057 120.400 -0.173 0.000 2.062 77 K HA -0.067 4.155 4.320 -0.164 0.000 0.205 77 K C 1.935 178.311 176.600 -0.375 0.000 1.051 77 K CA 1.121 57.269 56.287 -0.231 0.000 0.941 77 K CB 0.100 32.466 32.500 -0.223 0.000 0.719 77 K HN 0.188 nan 8.250 nan 0.000 0.440 78 E N -0.284 119.531 120.200 -0.641 0.000 2.318 78 E HA -0.028 4.224 4.350 -0.164 0.000 0.193 78 E C 0.979 177.008 176.600 -0.952 0.000 0.998 78 E CA 0.891 56.706 56.400 -0.973 0.000 0.859 78 E CB 0.395 29.074 29.700 -1.702 0.000 0.812 78 E HN 0.432 nan 8.360 nan 0.000 0.492 79 H N -0.774 118.207 119.070 -0.147 0.000 3.540 79 H HA 0.076 4.533 4.556 -0.166 0.000 0.259 79 H C -0.260 175.095 175.328 0.045 0.000 1.197 79 H CA 0.022 56.068 56.048 -0.004 0.000 1.136 79 H CB 0.842 30.662 29.762 0.096 0.000 1.605 79 H HN 0.016 nan 8.280 nan 0.000 0.657 80 D N 0.593 121.042 120.400 0.082 0.000 2.751 80 D HA -0.267 4.275 4.640 -0.164 0.000 0.233 80 D C -0.953 175.461 176.300 0.190 0.000 1.149 80 D CA 0.463 54.515 54.000 0.088 0.000 0.682 80 D CB -1.591 39.246 40.800 0.062 0.000 1.068 80 D HN 0.332 nan 8.370 nan 0.000 0.429 81 Y N 0.081 120.409 120.300 0.047 0.000 2.402 81 Y HA 0.636 5.085 4.550 -0.167 0.000 0.332 81 Y C -0.427 175.486 175.900 0.022 0.000 0.960 81 Y CA -1.409 56.718 58.100 0.046 0.000 1.228 81 Y CB 0.615 39.126 38.460 0.085 0.000 1.120 81 Y HN 0.152 nan 8.280 nan 0.000 0.491 82 A N 6.748 129.559 122.820 -0.015 0.000 2.310 82 A HA 0.622 4.844 4.320 -0.164 0.000 0.300 82 A C -0.669 176.728 177.584 -0.313 0.000 1.269 82 A CA -0.058 51.901 52.037 -0.130 0.000 0.909 82 A CB -0.602 18.368 19.000 -0.050 0.000 1.144 82 A HN 0.832 nan 8.150 nan 0.000 0.540 83 V N 1.473 121.190 119.914 -0.328 0.000 3.001 83 V HA 0.898 4.920 4.120 -0.164 0.000 0.314 83 V C 0.037 176.022 176.094 -0.182 0.000 1.099 83 V CA -0.511 61.586 62.300 -0.338 0.000 0.989 83 V CB 1.208 32.755 31.823 -0.460 0.000 1.040 83 V HN 1.230 nan 8.190 nan 0.000 0.434 84 V N 0.073 119.898 119.914 -0.147 0.000 3.096 84 V HA 0.594 4.616 4.120 -0.164 0.000 0.319 84 V C 1.439 177.472 176.094 -0.103 0.000 1.103 84 V CA -0.131 62.107 62.300 -0.104 0.000 1.016 84 V CB 1.403 33.173 31.823 -0.089 0.000 1.090 84 V HN 1.084 nan 8.190 nan 0.000 0.449 85 K N 0.867 121.199 120.400 -0.114 0.000 2.074 85 K HA -0.256 3.966 4.320 -0.164 0.000 0.209 85 K C 1.890 178.365 176.600 -0.208 0.000 1.048 85 K CA 2.600 58.764 56.287 -0.204 0.000 0.926 85 K CB -0.184 32.102 32.500 -0.357 0.000 0.713 85 K HN 0.983 nan 8.250 nan 0.000 0.444 86 E N -0.310 119.798 120.200 -0.154 0.000 2.338 86 E HA -0.175 4.077 4.350 -0.164 0.000 0.197 86 E C 0.830 177.388 176.600 -0.070 0.000 1.007 86 E CA 1.281 57.618 56.400 -0.104 0.000 0.849 86 E CB 0.025 29.681 29.700 -0.073 0.000 0.774 86 E HN 0.321 nan 8.360 nan 0.000 0.506 87 D N 0.711 121.061 120.400 -0.083 0.000 2.323 87 D HA 0.088 4.630 4.640 -0.164 0.000 0.209 87 D C 0.338 176.584 176.300 -0.091 0.000 0.973 87 D CA 0.514 54.465 54.000 -0.081 0.000 0.874 87 D CB 0.247 40.979 40.800 -0.113 0.000 0.930 87 D HN 0.298 nan 8.370 nan 0.000 0.521 88 I N 1.722 122.236 120.570 -0.094 0.000 2.312 88 I HA 0.178 4.250 4.170 -0.164 0.000 0.290 88 I C -0.312 175.662 176.117 -0.238 0.000 1.008 88 I CA -0.366 60.825 61.300 -0.182 0.000 1.226 88 I CB 1.325 39.197 38.000 -0.212 0.000 1.371 88 I HN -0.359 nan 8.210 nan 0.000 0.468 89 L N 6.569 127.614 121.223 -0.297 0.000 2.313 89 L HA 0.516 4.758 4.340 -0.164 0.000 0.283 89 L C -0.766 175.894 176.870 -0.350 0.000 1.013 89 L CA -0.592 54.105 54.840 -0.238 0.000 0.816 89 L CB 1.141 43.137 42.059 -0.105 0.000 1.236 89 L HN 0.353 nan 8.230 nan 0.000 0.419 90 F N 3.838 123.662 119.950 -0.209 0.000 2.385 90 F HA 0.594 5.021 4.527 -0.168 0.000 0.336 90 F C 0.263 176.072 175.800 0.016 0.000 1.100 90 F CA -0.320 57.546 58.000 -0.223 0.000 1.116 90 F CB 1.385 39.923 39.000 -0.770 0.000 1.166 90 F HN 0.294 nan 8.300 nan 0.000 0.511 91 I N 2.443 123.185 120.570 0.287 0.000 2.913 91 I HA 0.178 4.249 4.170 -0.164 0.000 0.302 91 I C 0.502 176.736 176.117 0.195 0.000 1.246 91 I CA -0.639 60.810 61.300 0.249 0.000 1.010 91 I CB 1.886 40.039 38.000 0.255 0.000 1.259 91 I HN 0.724 nan 8.210 nan 0.000 0.434 92 D N 3.832 124.324 120.400 0.152 0.000 2.263 92 D HA 0.020 4.562 4.640 -0.164 0.000 0.208 92 D C 0.413 176.761 176.300 0.080 0.000 0.971 92 D CA 0.971 55.033 54.000 0.103 0.000 0.867 92 D CB 0.353 41.198 40.800 0.075 0.000 0.929 92 D HN 0.610 nan 8.370 nan 0.000 0.492 93 G N -1.167 107.685 108.800 0.086 0.000 2.623 93 G HA2 0.335 4.197 3.960 -0.164 0.000 0.290 93 G HA3 0.335 4.197 3.960 -0.164 0.000 0.290 93 G C 0.304 175.244 174.900 0.066 0.000 1.437 93 G CA -0.207 44.930 45.100 0.062 0.000 0.798 93 G HN -0.081 nan 8.290 nan 0.000 0.488 94 V N 0.348 120.285 119.914 0.038 0.000 2.427 94 V HA -0.117 3.904 4.120 -0.164 0.000 0.248 94 V C 2.882 179.031 176.094 0.093 0.000 1.051 94 V CA 2.019 64.342 62.300 0.039 0.000 1.048 94 V CB -0.346 31.470 31.823 -0.011 0.000 0.666 94 V HN 0.542 nan 8.190 nan 0.000 0.456 95 V N 0.043 120.032 119.914 0.124 0.000 2.427 95 V HA -0.101 3.921 4.120 -0.164 0.000 0.248 95 V C 0.055 176.196 176.094 0.080 0.000 1.051 95 V CA 1.862 64.244 62.300 0.138 0.000 1.048 95 V CB -2.013 29.919 31.823 0.182 0.000 0.666 95 V HN 0.502 nan 8.190 nan 0.000 0.456 96 P HA -0.190 nan 4.420 nan 0.000 0.216 96 P C 1.763 179.095 177.300 0.053 0.000 1.153 96 P CA 2.250 65.382 63.100 0.052 0.000 0.858 96 P CB -0.152 31.588 31.700 0.068 0.000 0.789 97 A N -0.990 121.904 122.820 0.122 0.000 1.972 97 A HA -0.168 4.054 4.320 -0.164 0.000 0.219 97 A C 2.205 179.890 177.584 0.168 0.000 1.169 97 A CA 1.323 53.505 52.037 0.241 0.000 0.635 97 A CB -1.569 17.608 19.000 0.295 0.000 0.810 97 A HN 0.129 nan 8.150 nan 0.000 0.446 98 I N -0.477 120.140 120.570 0.078 0.000 2.179 98 I HA -0.223 3.848 4.170 -0.164 0.000 0.242 98 I C 2.705 178.796 176.117 -0.044 0.000 1.088 98 I CA 1.372 62.675 61.300 0.005 0.000 1.357 98 I CB -0.335 37.634 38.000 -0.052 0.000 1.051 98 I HN 0.226 nan 8.210 nan 0.000 0.409 99 S N 0.950 116.623 115.700 -0.045 0.000 2.359 99 S HA -0.176 4.196 4.470 -0.164 0.000 0.224 99 S C 2.012 176.526 174.600 -0.144 0.000 1.035 99 S CA 1.479 59.636 58.200 -0.073 0.000 1.018 99 S CB -0.369 62.801 63.200 -0.051 0.000 0.876 99 S HN 0.329 nan 8.310 nan 0.000 0.448 100 I N 1.535 121.970 120.570 -0.224 0.000 2.226 100 I HA -0.237 3.834 4.170 -0.164 0.000 0.245 100 I C 2.692 178.493 176.117 -0.527 0.000 1.100 100 I CA 1.146 62.164 61.300 -0.470 0.000 1.374 100 I CB -0.541 36.924 38.000 -0.892 0.000 1.057 100 I HN 0.274 nan 8.210 nan 0.000 0.413 101 A N 1.104 123.732 122.820 -0.320 0.000 1.877 101 A HA -0.155 4.066 4.320 -0.164 0.000 0.216 101 A C 2.311 179.737 177.584 -0.264 0.000 1.186 101 A CA 1.368 53.218 52.037 -0.313 0.000 0.620 101 A CB -0.846 18.257 19.000 0.172 0.000 0.822 101 A HN 0.374 nan 8.150 nan 0.000 0.443 102 L N -1.020 120.115 121.223 -0.147 0.000 2.042 102 L HA -0.272 3.969 4.340 -0.164 0.000 0.210 102 L C 2.858 179.688 176.870 -0.067 0.000 1.076 102 L CA 1.818 56.576 54.840 -0.137 0.000 0.749 102 L CB -0.718 41.238 42.059 -0.173 0.000 0.893 102 L HN 0.502 nan 8.230 nan 0.000 0.432 103 Q N -0.509 119.229 119.800 -0.103 0.000 2.172 103 Q HA -0.076 4.166 4.340 -0.164 0.000 0.200 103 Q C 2.266 178.195 176.000 -0.119 0.000 0.964 103 Q CA 1.338 57.102 55.803 -0.065 0.000 0.855 103 Q CB -0.085 28.596 28.738 -0.095 0.000 0.918 103 Q HN 0.538 nan 8.270 nan 0.000 0.444 104 A N -0.510 122.131 122.820 -0.300 0.000 2.044 104 A HA 0.033 4.254 4.320 -0.164 0.000 0.213 104 A C 1.003 178.535 177.584 -0.087 0.000 1.169 104 A CA 0.495 52.340 52.037 -0.319 0.000 0.724 104 A CB 0.159 18.788 19.000 -0.617 0.000 0.840 104 A HN 0.267 nan 8.150 nan 0.000 0.463 105 F N 0.134 120.116 119.950 0.054 0.000 2.678 105 F HA 0.275 4.702 4.527 -0.165 0.000 0.305 105 F C 1.008 176.837 175.800 0.048 0.000 1.090 105 F CA -0.275 57.761 58.000 0.060 0.000 1.272 105 F CB -0.136 38.907 39.000 0.070 0.000 1.060 105 F HN 0.193 nan 8.300 nan 0.000 0.576 106 S N -1.624 114.194 115.700 0.197 0.000 2.638 106 S HA 0.650 5.022 4.470 -0.164 0.000 0.274 106 S C -0.945 173.760 174.600 0.174 0.000 1.157 106 S CA -0.923 57.382 58.200 0.175 0.000 0.826 106 S CB 2.786 66.082 63.200 0.161 0.000 1.139 106 S HN -0.099 nan 8.310 nan 0.000 0.474 107 E N 0.623 120.917 120.200 0.157 0.000 2.222 107 E HA 0.564 4.816 4.350 -0.164 0.000 0.267 107 E C 0.146 176.766 176.600 0.034 0.000 0.963 107 E CA -0.750 55.700 56.400 0.084 0.000 0.837 107 E CB 1.019 30.747 29.700 0.046 0.000 1.183 107 E HN 0.922 nan 8.360 nan 0.000 0.403 108 K N 0.116 120.475 120.400 -0.069 0.000 2.511 108 K HA 0.274 4.496 4.320 -0.164 0.000 0.280 108 K C 1.125 177.622 176.600 -0.172 0.000 1.008 108 K CA 0.654 56.817 56.287 -0.206 0.000 1.050 108 K CB -0.890 31.527 32.500 -0.137 0.000 0.889 108 K HN 0.797 nan 8.250 nan 0.000 0.484 109 G N 1.379 110.012 108.800 -0.278 0.000 2.241 109 G HA2 -0.202 3.659 3.960 -0.164 0.000 0.244 109 G HA3 -0.202 3.659 3.960 -0.164 0.000 0.244 109 G C 0.093 174.999 174.900 0.010 0.000 0.998 109 G CA 0.161 45.191 45.100 -0.116 0.000 0.621 109 G HN 0.861 nan 8.290 nan 0.000 0.519 110 D N 1.545 122.011 120.400 0.109 0.000 2.472 110 D HA 0.509 5.051 4.640 -0.164 0.000 0.237 110 D C 0.920 177.358 176.300 0.229 0.000 1.141 110 D CA 0.952 55.063 54.000 0.185 0.000 0.875 110 D CB 1.043 41.969 40.800 0.210 0.000 1.192 110 D HN 0.796 nan 8.370 nan 0.000 0.450 111 A N 2.003 124.881 122.820 0.097 0.000 2.440 111 A HA 0.416 4.638 4.320 -0.164 0.000 0.251 111 A C -0.229 177.358 177.584 0.004 0.000 1.089 111 A CA -0.370 51.695 52.037 0.048 0.000 0.779 111 A CB 0.510 19.511 19.000 0.003 0.000 1.022 111 A HN 0.328 nan 8.150 nan 0.000 0.492 112 V N 3.707 123.603 119.914 -0.030 0.000 2.588 112 V HA 0.445 4.467 4.120 -0.164 0.000 0.304 112 V C -0.219 175.818 176.094 -0.095 0.000 1.042 112 V CA -0.448 61.798 62.300 -0.089 0.000 0.877 112 V CB 1.447 33.171 31.823 -0.165 0.000 0.996 112 V HN 0.862 nan 8.190 nan 0.000 0.425 113 L N 6.805 127.941 121.223 -0.144 0.000 2.325 113 L HA 0.797 5.038 4.340 -0.164 0.000 0.278 113 L C -0.554 176.173 176.870 -0.237 0.000 1.023 113 L CA -0.348 54.350 54.840 -0.237 0.000 0.811 113 L CB 1.328 43.142 42.059 -0.409 0.000 1.249 113 L HN 0.782 nan 8.230 nan 0.000 0.431 114 I N 0.564 121.044 120.570 -0.150 0.000 3.042 114 I HA 0.524 4.595 4.170 -0.164 0.000 0.310 114 I C -1.248 174.851 176.117 -0.031 0.000 1.117 114 I CA -1.056 60.249 61.300 0.009 0.000 1.003 114 I CB 2.349 40.478 38.000 0.215 0.000 1.228 114 I HN 0.550 nan 8.210 nan 0.000 0.443 115 N N 2.489 121.252 118.700 0.104 0.000 2.414 115 N HA 0.370 5.012 4.740 -0.164 0.000 0.256 115 N C -0.711 174.842 175.510 0.072 0.000 1.029 115 N CA -0.481 52.589 53.050 0.033 0.000 0.948 115 N CB 1.371 39.875 38.487 0.029 0.000 1.102 115 N HN 0.744 nan 8.380 nan 0.000 0.496 116 S N 1.872 117.549 115.700 -0.037 0.000 2.565 116 S HA 0.583 4.955 4.470 -0.164 0.000 0.290 116 S C -2.655 171.835 174.600 -0.182 0.000 1.150 116 S CA -1.612 56.567 58.200 -0.035 0.000 1.058 116 S CB 1.770 64.977 63.200 0.012 0.000 1.032 116 S HN 0.274 nan 8.310 nan 0.000 0.510 117 P HA 0.488 nan 4.420 nan 0.000 0.278 117 P C -0.898 176.373 177.300 -0.049 0.000 1.238 117 P CA -0.461 62.613 63.100 -0.042 0.000 0.794 117 P CB 1.334 33.034 31.700 0.000 0.000 0.955 118 V N 3.575 123.516 119.914 0.044 0.000 3.120 118 V HA 0.255 4.277 4.120 -0.164 0.000 0.303 118 V C -1.269 174.867 176.094 0.071 0.000 1.238 118 V CA -1.090 61.140 62.300 -0.117 0.000 1.008 118 V CB 1.728 33.435 31.823 -0.193 0.000 1.064 118 V HN 0.479 nan 8.190 nan 0.000 0.434 119 Y N 4.561 124.729 120.300 -0.220 0.000 2.792 119 Y HA -0.217 4.238 4.550 -0.158 0.000 0.395 119 Y C 0.786 176.647 175.900 -0.064 0.000 1.183 119 Y CA 1.688 59.723 58.100 -0.107 0.000 1.600 119 Y CB -0.154 37.981 38.460 -0.542 0.000 1.074 119 Y HN 0.798 nan 8.280 nan 0.000 0.521 120 Y N 8.147 128.209 120.300 -0.396 0.000 2.151 120 Y HA -0.135 4.316 4.550 -0.165 0.000 0.284 120 Y C -0.893 174.836 175.900 -0.284 0.000 1.166 120 Y CA 1.682 59.569 58.100 -0.354 0.000 1.163 120 Y CB -1.347 36.849 38.460 -0.442 0.000 0.974 120 Y HN 0.499 nan 8.280 nan 0.000 0.511 121 P HA -0.155 nan 4.420 nan 0.000 0.223 121 P C 1.294 178.533 177.300 -0.103 0.000 1.144 121 P CA 1.314 64.104 63.100 -0.517 0.000 0.783 121 P CB -0.276 31.192 31.700 -0.386 0.000 0.771 122 F N 0.563 120.386 119.950 -0.211 0.000 2.031 122 F HA -0.138 4.290 4.527 -0.165 0.000 0.295 122 F C 2.492 178.210 175.800 -0.136 0.000 1.133 122 F CA 1.145 59.101 58.000 -0.074 0.000 1.188 122 F CB -1.656 37.360 39.000 0.027 0.000 0.974 122 F HN -0.094 nan 8.300 nan 0.000 0.473 123 A N -0.232 122.624 122.820 0.061 0.000 1.902 123 A HA -0.221 4.000 4.320 -0.164 0.000 0.217 123 A C 2.412 179.918 177.584 -0.130 0.000 1.181 123 A CA 1.820 53.847 52.037 -0.016 0.000 0.623 123 A CB -0.878 18.140 19.000 0.030 0.000 0.818 123 A HN 0.333 nan 8.150 nan 0.000 0.443 124 R N -0.836 119.436 120.500 -0.381 0.000 2.083 124 R HA -0.140 4.101 4.340 -0.164 0.000 0.237 124 R C 2.111 178.302 176.300 -0.180 0.000 1.137 124 R CA 2.170 58.040 56.100 -0.384 0.000 0.951 124 R CB -0.632 29.206 30.300 -0.770 0.000 0.851 124 R HN 0.491 nan 8.270 nan 0.000 0.434 125 T N 1.072 115.533 114.554 -0.156 0.000 2.821 125 T HA -0.053 4.199 4.350 -0.164 0.000 0.267 125 T C 1.837 176.518 174.700 -0.031 0.000 1.046 125 T CA 1.346 63.400 62.100 -0.077 0.000 1.139 125 T CB -0.090 68.739 68.868 -0.065 0.000 0.871 125 T HN 0.204 nan 8.240 nan 0.000 0.454 126 I N 0.803 121.352 120.570 -0.034 0.000 2.179 126 I HA -0.182 3.890 4.170 -0.164 0.000 0.242 126 I C 2.794 178.954 176.117 0.071 0.000 1.088 126 I CA 1.364 62.672 61.300 0.013 0.000 1.357 126 I CB -0.310 37.681 38.000 -0.014 0.000 1.051 126 I HN 0.123 nan 8.210 nan 0.000 0.409 127 R N 0.592 121.105 120.500 0.022 0.000 2.081 127 R HA -0.097 4.144 4.340 -0.164 0.000 0.235 127 R C 2.255 178.564 176.300 0.014 0.000 1.131 127 R CA 1.211 57.324 56.100 0.022 0.000 0.960 127 R CB -0.431 29.874 30.300 0.008 0.000 0.856 127 R HN 0.353 nan 8.270 nan 0.000 0.436 128 L N 0.899 122.123 121.223 0.002 0.000 2.362 128 L HA -0.079 4.163 4.340 -0.164 0.000 0.219 128 L C 1.176 178.048 176.870 0.003 0.000 1.134 128 L CA 0.692 55.529 54.840 -0.004 0.000 0.807 128 L CB -0.220 41.830 42.059 -0.015 0.000 0.927 128 L HN 0.227 nan 8.230 nan 0.000 0.447 129 N N 0.002 118.726 118.700 0.040 0.000 2.251 129 N HA -0.030 4.611 4.740 -0.164 0.000 0.217 129 N C -0.233 175.225 175.510 -0.086 0.000 1.124 129 N CA 0.181 53.261 53.050 0.050 0.000 0.843 129 N CB 0.357 38.952 38.487 0.181 0.000 1.024 129 N HN 0.116 nan 8.380 nan 0.000 0.501 130 D N 1.048 121.394 120.400 -0.090 0.000 2.716 130 D HA -0.192 4.349 4.640 -0.164 0.000 0.239 130 D C -0.999 175.110 176.300 -0.318 0.000 1.125 130 D CA 0.911 54.806 54.000 -0.174 0.000 0.681 130 D CB -1.627 39.058 40.800 -0.191 0.000 1.070 130 D HN 0.375 nan 8.370 nan 0.000 0.432 131 H N -0.869 118.190 119.070 -0.018 0.000 2.569 131 H HA 0.686 5.144 4.556 -0.163 0.000 0.357 131 H C 0.986 176.304 175.328 -0.016 0.000 1.153 131 H CA -0.055 55.983 56.048 -0.017 0.000 1.193 131 H CB 1.066 30.817 29.762 -0.019 0.000 1.602 131 H HN 0.251 nan 8.280 nan 0.000 0.523 132 R N 2.131 122.693 120.500 0.105 0.000 2.421 132 R HA 0.183 4.424 4.340 -0.164 0.000 0.305 132 R C -0.234 176.095 176.300 0.048 0.000 1.039 132 R CA -0.470 55.661 56.100 0.053 0.000 1.003 132 R CB -0.919 29.399 30.300 0.030 0.000 0.959 132 R HN 0.440 nan 8.270 nan 0.000 0.427 133 L N 3.308 124.550 121.223 0.031 0.000 2.281 133 L HA 0.492 4.734 4.340 -0.164 0.000 0.285 133 L C -0.533 176.332 176.870 -0.007 0.000 1.074 133 L CA -0.372 54.476 54.840 0.014 0.000 0.817 133 L CB 1.889 43.961 42.059 0.022 0.000 1.168 133 L HN 0.431 nan 8.230 nan 0.000 0.434 134 V N 5.411 125.305 119.914 -0.033 0.000 2.334 134 V HA 0.377 4.398 4.120 -0.164 0.000 0.281 134 V C -0.178 175.875 176.094 -0.069 0.000 1.016 134 V CA -0.627 61.639 62.300 -0.057 0.000 0.832 134 V CB 1.185 32.956 31.823 -0.087 0.000 0.999 134 V HN 0.728 nan 8.190 nan 0.000 0.439 135 E N 3.582 123.754 120.200 -0.046 0.000 2.055 135 E HA 0.225 4.477 4.350 -0.164 0.000 0.274 135 E C -0.388 176.171 176.600 -0.067 0.000 0.949 135 E CA -0.402 55.974 56.400 -0.040 0.000 0.775 135 E CB 1.009 30.709 29.700 0.000 0.000 1.097 135 E HN 0.655 nan 8.360 nan 0.000 0.404 136 N N 2.215 120.848 118.700 -0.112 0.000 2.415 136 N HA -0.024 4.618 4.740 -0.164 0.000 0.246 136 N C -0.773 174.669 175.510 -0.113 0.000 1.078 136 N CA -0.040 52.931 53.050 -0.131 0.000 0.942 136 N CB 0.948 39.312 38.487 -0.206 0.000 1.140 136 N HN 0.171 nan 8.380 nan 0.000 0.501 137 S N 4.140 119.792 115.700 -0.080 0.000 2.488 137 S HA 0.213 4.585 4.470 -0.164 0.000 0.278 137 S C 0.244 174.790 174.600 -0.089 0.000 1.259 137 S CA -0.710 57.450 58.200 -0.067 0.000 1.061 137 S CB -0.124 63.067 63.200 -0.015 0.000 0.910 137 S HN 0.493 nan 8.310 nan 0.000 0.491 138 L N 4.696 125.825 121.223 -0.157 0.000 2.452 138 L HA 0.257 4.498 4.340 -0.164 0.000 0.267 138 L C 0.785 177.683 176.870 0.045 0.000 1.188 138 L CA -0.189 54.566 54.840 -0.141 0.000 0.821 138 L CB 0.394 42.175 42.059 -0.463 0.000 1.102 138 L HN 0.629 nan 8.230 nan 0.000 0.470 139 Q N 2.140 122.018 119.800 0.131 0.000 2.235 139 Q HA 0.521 4.762 4.340 -0.164 0.000 0.256 139 Q C -0.917 175.252 176.000 0.282 0.000 0.951 139 Q CA -0.588 55.321 55.803 0.178 0.000 0.890 139 Q CB 2.514 31.323 28.738 0.118 0.000 1.279 139 Q HN 0.476 nan 8.270 nan 0.000 0.444 140 I N 3.567 124.274 120.570 0.228 0.000 2.306 140 I HA 0.328 4.399 4.170 -0.164 0.000 0.288 140 I C -0.580 175.591 176.117 0.090 0.000 1.036 140 I CA -0.209 61.176 61.300 0.142 0.000 1.221 140 I CB 0.436 38.499 38.000 0.106 0.000 1.385 140 I HN 0.379 nan 8.210 nan 0.000 0.472 141 I N 4.466 125.079 120.570 0.072 0.000 2.447 141 I HA 0.261 4.332 4.170 -0.164 0.000 0.287 141 I C 0.780 176.914 176.117 0.029 0.000 1.023 141 I CA -0.436 60.898 61.300 0.057 0.000 1.083 141 I CB 1.624 39.669 38.000 0.076 0.000 1.245 141 I HN 0.759 nan 8.210 nan 0.000 0.434 142 N N 3.871 122.580 118.700 0.015 0.000 2.727 142 N HA -0.144 4.497 4.740 -0.164 0.000 0.249 142 N C 1.173 176.670 175.510 -0.023 0.000 1.048 142 N CA 1.339 54.388 53.050 -0.003 0.000 0.714 142 N CB -1.954 36.536 38.487 0.004 0.000 0.959 142 N HN 1.631 nan 8.380 nan 0.000 0.544 143 G N -1.977 106.803 108.800 -0.032 0.000 2.155 143 G HA2 -0.128 3.733 3.960 -0.164 0.000 0.257 143 G HA3 -0.128 3.733 3.960 -0.164 0.000 0.257 143 G C -0.006 174.834 174.900 -0.100 0.000 0.983 143 G CA 1.574 46.638 45.100 -0.061 0.000 0.676 143 G HN 2.235 nan 8.290 nan 0.000 0.528 144 R N -1.876 118.567 120.500 -0.096 0.000 2.774 144 R HA 0.738 4.979 4.340 -0.164 0.000 0.272 144 R C -0.785 175.462 176.300 -0.089 0.000 1.000 144 R CA -1.235 54.779 56.100 -0.144 0.000 0.906 144 R CB 0.742 30.993 30.300 -0.083 0.000 1.227 144 R HN 0.001 nan 8.270 nan 0.000 0.468 145 F N 1.497 121.409 119.950 -0.064 0.000 2.484 145 F HA 0.278 4.705 4.527 -0.166 0.000 0.360 145 F C 0.439 176.260 175.800 0.035 0.000 1.101 145 F CA 0.348 58.315 58.000 -0.055 0.000 1.251 145 F CB 0.733 39.621 39.000 -0.186 0.000 1.132 145 F HN 0.387 nan 8.300 nan 0.000 0.570 146 E N 3.363 123.766 120.200 0.338 0.000 2.340 146 E HA 0.401 4.653 4.350 -0.164 0.000 0.273 146 E C -0.716 175.989 176.600 0.175 0.000 0.891 146 E CA -0.695 55.885 56.400 0.299 0.000 0.757 146 E CB 2.836 32.663 29.700 0.213 0.000 1.231 146 E HN 0.402 nan 8.360 nan 0.000 0.439 147 I N 1.526 122.126 120.570 0.050 0.000 2.395 147 I HA 0.030 4.101 4.170 -0.164 0.000 0.289 147 I C 0.488 176.439 176.117 -0.278 0.000 1.023 147 I CA -0.370 60.740 61.300 -0.316 0.000 1.350 147 I CB 0.598 38.058 38.000 -0.901 0.000 1.409 147 I HN 0.259 nan 8.210 nan 0.000 0.507 148 D N 6.399 126.678 120.400 -0.202 0.000 2.402 148 D HA 0.067 4.609 4.640 -0.164 0.000 0.235 148 D C 0.687 176.909 176.300 -0.131 0.000 1.226 148 D CA 0.063 54.015 54.000 -0.080 0.000 0.918 148 D CB 0.326 41.106 40.800 -0.034 0.000 1.043 148 D HN 0.294 nan 8.370 nan 0.000 0.506 149 F N 1.727 121.680 119.950 0.006 0.000 2.293 149 F HA -0.055 4.373 4.527 -0.166 0.000 0.300 149 F C 2.322 178.122 175.800 -0.001 0.000 1.086 149 F CA 0.769 58.768 58.000 -0.002 0.000 1.375 149 F CB -0.013 38.988 39.000 0.002 0.000 1.045 149 F HN 0.431 nan 8.300 nan 0.000 0.516 150 E N 0.125 120.421 120.200 0.159 0.000 2.051 150 E HA -0.313 3.938 4.350 -0.164 0.000 0.192 150 E C 2.213 178.834 176.600 0.035 0.000 0.991 150 E CA 1.404 57.856 56.400 0.087 0.000 0.799 150 E CB -0.097 29.644 29.700 0.067 0.000 0.748 150 E HN 0.257 nan 8.360 nan 0.000 0.449 151 Q N 0.424 120.227 119.800 0.006 0.000 2.079 151 Q HA -0.140 4.102 4.340 -0.164 0.000 0.200 151 Q C 2.110 178.074 176.000 -0.061 0.000 0.974 151 Q CA 1.167 56.952 55.803 -0.029 0.000 0.840 151 Q CB -0.419 28.296 28.738 -0.039 0.000 0.898 151 Q HN 0.372 nan 8.270 nan 0.000 0.430 152 L N 0.803 121.977 121.223 -0.082 0.000 2.012 152 L HA -0.190 4.051 4.340 -0.164 0.000 0.210 152 L C 2.165 178.991 176.870 -0.073 0.000 1.073 152 L CA 2.553 57.324 54.840 -0.116 0.000 0.748 152 L CB -0.813 41.145 42.059 -0.167 0.000 0.891 152 L HN 0.456 nan 8.230 nan 0.000 0.431 153 E N -0.669 119.526 120.200 -0.007 0.000 2.110 153 E HA -0.293 3.958 4.350 -0.164 0.000 0.193 153 E C 2.288 178.817 176.600 -0.117 0.000 0.988 153 E CA 1.361 57.741 56.400 -0.034 0.000 0.804 153 E CB -0.150 29.588 29.700 0.063 0.000 0.745 153 E HN 0.522 nan 8.360 nan 0.000 0.458 154 K N 0.286 120.644 120.400 -0.070 0.000 2.057 154 K HA -0.192 4.030 4.320 -0.164 0.000 0.207 154 K C 1.604 178.143 176.600 -0.102 0.000 1.049 154 K CA 1.870 58.112 56.287 -0.076 0.000 0.931 154 K CB 0.008 32.483 32.500 -0.042 0.000 0.714 154 K HN 0.112 nan 8.250 nan 0.000 0.440 155 D N 0.724 121.060 120.400 -0.107 0.000 2.123 155 D HA -0.164 4.377 4.640 -0.164 0.000 0.196 155 D C 1.927 178.141 176.300 -0.143 0.000 0.992 155 D CA 1.183 55.112 54.000 -0.118 0.000 0.833 155 D CB -0.101 40.617 40.800 -0.137 0.000 0.954 155 D HN 0.319 nan 8.370 nan 0.000 0.455 156 I N 0.502 120.964 120.570 -0.181 0.000 2.202 156 I HA -0.207 3.865 4.170 -0.164 0.000 0.242 156 I C 2.401 178.378 176.117 -0.234 0.000 1.091 156 I CA 0.741 61.915 61.300 -0.210 0.000 1.368 156 I CB -0.096 37.758 38.000 -0.243 0.000 1.058 156 I HN -0.052 nan 8.210 nan 0.000 0.410 157 I N 0.589 120.981 120.570 -0.296 0.000 2.163 157 I HA -0.271 3.801 4.170 -0.164 0.000 0.240 157 I C 1.979 178.025 176.117 -0.118 0.000 1.081 157 I CA 1.355 62.513 61.300 -0.236 0.000 1.353 157 I CB -0.493 37.376 38.000 -0.218 0.000 1.054 157 I HN 0.186 nan 8.210 nan 0.000 0.407 158 D N 0.785 121.126 120.400 -0.099 0.000 2.218 158 D HA -0.128 4.413 4.640 -0.164 0.000 0.204 158 D C 1.457 177.726 176.300 -0.053 0.000 0.976 158 D CA 1.083 55.046 54.000 -0.062 0.000 0.853 158 D CB -0.293 40.475 40.800 -0.053 0.000 0.939 158 D HN 0.373 nan 8.370 nan 0.000 0.481 159 N N 0.384 119.045 118.700 -0.065 0.000 2.205 159 N HA -0.041 4.600 4.740 -0.164 0.000 0.201 159 N C -0.150 175.336 175.510 -0.040 0.000 1.128 159 N CA -0.048 52.973 53.050 -0.048 0.000 0.867 159 N CB 0.424 38.879 38.487 -0.054 0.000 0.996 159 N HN -0.028 nan 8.380 nan 0.000 0.503 160 N N 1.169 119.840 118.700 -0.048 0.000 2.705 160 N HA -0.171 4.471 4.740 -0.164 0.000 0.255 160 N C -0.922 174.574 175.510 -0.024 0.000 1.008 160 N CA 0.142 53.173 53.050 -0.031 0.000 0.742 160 N CB -1.528 36.952 38.487 -0.011 0.000 0.906 160 N HN -0.076 nan 8.380 nan 0.000 0.541 161 V N 1.397 121.283 119.914 -0.048 0.000 2.617 161 V HA -0.045 3.977 4.120 -0.164 0.000 0.304 161 V C 1.611 177.700 176.094 -0.008 0.000 1.040 161 V CA 0.429 62.705 62.300 -0.040 0.000 1.149 161 V CB 1.188 32.962 31.823 -0.081 0.000 0.914 161 V HN 0.304 nan 8.190 nan 0.000 0.487 162 K N 4.156 124.562 120.400 0.009 0.000 2.335 162 K HA 0.419 4.640 4.320 -0.164 0.000 0.195 162 K C 0.118 176.743 176.600 0.043 0.000 1.058 162 K CA 0.631 56.937 56.287 0.032 0.000 0.988 162 K CB 0.737 33.269 32.500 0.053 0.000 0.880 162 K HN 0.527 nan 8.250 nan 0.000 0.513 163 I N 0.390 120.975 120.570 0.026 0.000 2.533 163 I HA 0.219 4.290 4.170 -0.164 0.000 0.290 163 I C -1.233 174.927 176.117 0.071 0.000 1.056 163 I CA -1.057 60.275 61.300 0.054 0.000 1.057 163 I CB 2.460 40.471 38.000 0.020 0.000 1.240 163 I HN -0.077 nan 8.210 nan 0.000 0.423 164 Y N 7.011 127.296 120.300 -0.026 0.000 2.369 164 Y HA 0.467 4.918 4.550 -0.164 0.000 0.337 164 Y C -0.872 175.001 175.900 -0.045 0.000 0.961 164 Y CA -1.158 56.920 58.100 -0.036 0.000 1.186 164 Y CB 1.353 39.795 38.460 -0.031 0.000 1.139 164 Y HN 0.447 nan 8.280 nan 0.000 0.494 165 L N 8.423 129.806 121.223 0.266 0.000 2.282 165 L HA 0.357 4.598 4.340 -0.164 0.000 0.287 165 L C -1.470 175.562 176.870 0.269 0.000 1.075 165 L CA -0.394 54.483 54.840 0.062 0.000 0.839 165 L CB 0.503 42.398 42.059 -0.273 0.000 1.219 165 L HN 0.677 nan 8.230 nan 0.000 0.434 166 L N 5.805 127.162 121.223 0.223 0.000 2.309 166 L HA 0.491 4.733 4.340 -0.164 0.000 0.282 166 L C -0.742 176.358 176.870 0.384 0.000 1.036 166 L CA 0.021 55.023 54.840 0.269 0.000 0.806 166 L CB 1.497 43.495 42.059 -0.102 0.000 1.220 166 L HN 0.766 nan 8.230 nan 0.000 0.429 167 C N 3.761 123.369 119.300 0.514 0.000 2.251 167 C HA 0.763 5.125 4.460 -0.164 0.000 0.323 167 C C -0.082 175.203 174.990 0.491 0.000 1.241 167 C CA -0.239 59.024 59.018 0.408 0.000 1.601 167 C CB -0.395 27.351 27.740 0.010 0.000 2.251 167 C HN 0.830 nan 8.230 nan 0.000 0.488 168 S N 7.499 123.432 115.700 0.387 0.000 2.737 168 S HA 0.519 4.891 4.470 -0.164 0.000 0.269 168 S C -2.894 171.912 174.600 0.344 0.000 1.150 168 S CA -0.715 57.776 58.200 0.486 0.000 1.077 168 S CB 1.163 64.680 63.200 0.529 0.000 1.075 168 S HN 0.623 nan 8.310 nan 0.000 0.476 169 P HA 0.125 nan 4.420 nan 0.000 0.269 169 P C -0.728 176.585 177.300 0.020 0.000 1.215 169 P CA -0.135 63.008 63.100 0.072 0.000 0.780 169 P CB 0.287 31.967 31.700 -0.033 0.000 0.898 170 H N 2.880 121.848 119.070 -0.170 0.000 2.646 170 H HA 0.218 4.675 4.556 -0.165 0.000 0.325 170 H C -0.491 174.663 175.328 -0.290 0.000 1.075 170 H CA 0.174 56.151 56.048 -0.119 0.000 1.421 170 H CB 0.357 30.064 29.762 -0.091 0.000 1.461 170 H HN 0.250 nan 8.280 nan 0.000 0.525 171 N N 7.059 125.389 118.700 -0.618 0.000 2.399 171 N HA 0.284 4.925 4.740 -0.164 0.000 0.280 171 N C -2.855 172.274 175.510 -0.635 0.000 1.008 171 N CA -1.893 50.810 53.050 -0.578 0.000 0.894 171 N CB 2.189 40.325 38.487 -0.584 0.000 1.273 171 N HN 0.296 nan 8.380 nan 0.000 0.486 172 P HA 0.383 nan 4.420 nan 0.000 0.297 172 P C 0.499 177.537 177.300 -0.437 0.000 1.307 172 P CA 0.340 62.965 63.100 -0.791 0.000 0.773 172 P CB 1.063 31.810 31.700 -1.587 0.000 1.265 173 G N -1.469 107.132 108.800 -0.332 0.000 2.420 173 G HA2 -0.152 3.710 3.960 -0.164 0.000 0.221 173 G HA3 -0.152 3.710 3.960 -0.164 0.000 0.221 173 G C 0.748 175.588 174.900 -0.099 0.000 1.117 173 G CA 0.397 45.423 45.100 -0.122 0.000 0.657 173 G HN 1.158 nan 8.290 nan 0.000 0.512 174 G N -0.265 108.444 108.800 -0.151 0.000 2.212 174 G HA2 -0.005 3.857 3.960 -0.164 0.000 0.255 174 G HA3 -0.005 3.857 3.960 -0.164 0.000 0.255 174 G C 0.106 174.896 174.900 -0.183 0.000 1.062 174 G CA 1.140 46.130 45.100 -0.184 0.000 0.815 174 G HN 1.541 nan 8.290 nan 0.000 0.497 175 R N -0.008 120.340 120.500 -0.254 0.000 2.316 175 R HA 0.484 4.726 4.340 -0.164 0.000 0.314 175 R C 0.246 176.216 176.300 -0.550 0.000 1.069 175 R CA -0.218 55.600 56.100 -0.470 0.000 0.959 175 R CB 0.751 30.547 30.300 -0.840 0.000 0.987 175 R HN 0.233 nan 8.270 nan 0.000 0.446 176 V N 7.015 126.736 119.914 -0.321 0.000 2.270 176 V HA 0.196 4.217 4.120 -0.164 0.000 0.263 176 V C -0.285 175.768 176.094 -0.068 0.000 1.066 176 V CA -0.794 61.420 62.300 -0.144 0.000 0.857 176 V CB -0.243 31.578 31.823 -0.004 0.000 1.099 176 V HN 0.730 nan 8.190 nan 0.000 0.476 177 W N 2.905 124.286 121.300 0.134 0.000 2.293 177 W HA 0.107 4.672 4.660 -0.159 0.000 0.342 177 W C 0.656 177.262 176.519 0.144 0.000 1.274 177 W CA -0.299 57.122 57.345 0.127 0.000 1.290 177 W CB 0.132 29.661 29.460 0.115 0.000 1.176 177 W HN 0.486 nan 8.180 nan 0.000 0.570 178 D N 2.001 122.636 120.400 0.391 0.000 2.357 178 D HA -0.072 4.470 4.640 -0.164 0.000 0.242 178 D C 1.300 177.721 176.300 0.202 0.000 1.153 178 D CA -0.113 54.049 54.000 0.270 0.000 0.918 178 D CB 0.351 41.268 40.800 0.195 0.000 1.181 178 D HN 0.382 nan 8.370 nan 0.000 0.435 179 N N 0.394 119.118 118.700 0.041 0.000 2.094 179 N HA -0.271 4.371 4.740 -0.164 0.000 0.191 179 N C 1.297 176.779 175.510 -0.048 0.000 1.023 179 N CA 2.120 55.070 53.050 -0.166 0.000 0.857 179 N CB -1.152 37.079 38.487 -0.426 0.000 1.013 179 N HN 0.594 nan 8.380 nan 0.000 0.426 180 D N 0.961 121.354 120.400 -0.013 0.000 2.117 180 D HA -0.163 4.379 4.640 -0.164 0.000 0.197 180 D C 1.551 177.833 176.300 -0.030 0.000 0.987 180 D CA 1.492 55.474 54.000 -0.029 0.000 0.829 180 D CB -0.674 40.111 40.800 -0.024 0.000 0.961 180 D HN 0.276 nan 8.370 nan 0.000 0.460 181 D N 0.041 120.496 120.400 0.091 0.000 2.092 181 D HA -0.082 4.459 4.640 -0.164 0.000 0.193 181 D C 2.390 178.745 176.300 0.091 0.000 0.994 181 D CA 0.663 54.784 54.000 0.201 0.000 0.828 181 D CB -0.278 40.740 40.800 0.363 0.000 0.963 181 D HN 0.443 nan 8.370 nan 0.000 0.450 182 L N 0.487 121.738 121.223 0.046 0.000 2.093 182 L HA -0.097 4.145 4.340 -0.164 0.000 0.208 182 L C 2.609 179.446 176.870 -0.056 0.000 1.085 182 L CA 0.518 55.336 54.840 -0.037 0.000 0.755 182 L CB -0.266 41.798 42.059 0.008 0.000 0.904 182 L HN -0.009 nan 8.230 nan 0.000 0.435 183 I N -0.092 120.474 120.570 -0.007 0.000 2.179 183 I HA -0.316 3.755 4.170 -0.164 0.000 0.242 183 I C 2.546 178.632 176.117 -0.051 0.000 1.088 183 I CA 1.474 62.796 61.300 0.037 0.000 1.357 183 I CB -0.240 37.789 38.000 0.048 0.000 1.051 183 I HN 0.198 nan 8.210 nan 0.000 0.409 184 K N 0.739 121.064 120.400 -0.125 0.000 2.032 184 K HA -0.157 4.064 4.320 -0.164 0.000 0.209 184 K C 2.069 178.663 176.600 -0.011 0.000 1.048 184 K CA 1.493 57.657 56.287 -0.204 0.000 0.927 184 K CB -0.231 31.821 32.500 -0.747 0.000 0.712 184 K HN 0.256 nan 8.250 nan 0.000 0.441 185 I N 1.057 121.670 120.570 0.072 0.000 2.127 185 I HA -0.335 3.737 4.170 -0.164 0.000 0.241 185 I C 2.532 178.573 176.117 -0.127 0.000 1.075 185 I CA 1.427 62.727 61.300 -0.000 0.000 1.334 185 I CB -0.440 37.421 38.000 -0.233 0.000 1.040 185 I HN 0.190 nan 8.210 nan 0.000 0.405 186 A N 0.122 122.793 122.820 -0.249 0.000 1.933 186 A HA -0.195 4.026 4.320 -0.164 0.000 0.218 186 A C 2.218 179.656 177.584 -0.243 0.000 1.175 186 A CA 1.523 53.330 52.037 -0.384 0.000 0.628 186 A CB -0.430 17.856 19.000 -1.190 0.000 0.814 186 A HN 0.366 nan 8.150 nan 0.000 0.444 187 E N -0.002 120.106 120.200 -0.154 0.000 2.150 187 E HA -0.103 4.149 4.350 -0.164 0.000 0.193 187 E C 2.033 178.579 176.600 -0.090 0.000 0.985 187 E CA 0.708 57.069 56.400 -0.065 0.000 0.814 187 E CB -0.394 29.298 29.700 -0.014 0.000 0.752 187 E HN 0.682 nan 8.360 nan 0.000 0.466 188 L N 0.032 121.240 121.223 -0.025 0.000 2.056 188 L HA -0.201 4.040 4.340 -0.164 0.000 0.207 188 L C 2.634 179.522 176.870 0.030 0.000 1.078 188 L CA 0.922 55.809 54.840 0.078 0.000 0.749 188 L CB -0.347 41.823 42.059 0.185 0.000 0.901 188 L HN 0.186 nan 8.230 nan 0.000 0.433 189 C N -0.458 118.792 119.300 -0.082 0.000 2.446 189 C HA -0.173 4.188 4.460 -0.164 0.000 0.277 189 C C 2.876 177.533 174.990 -0.555 0.000 1.275 189 C CA 0.773 59.666 59.018 -0.209 0.000 1.727 189 C CB -0.650 27.001 27.740 -0.148 0.000 2.010 189 C HN 0.452 nan 8.230 nan 0.000 0.486 190 K N 1.391 121.305 120.400 -0.810 0.000 2.026 190 K HA -0.224 3.998 4.320 -0.164 0.000 0.208 190 K C 2.210 178.559 176.600 -0.419 0.000 1.048 190 K CA 1.607 57.394 56.287 -0.834 0.000 0.929 190 K CB -0.313 31.909 32.500 -0.464 0.000 0.713 190 K HN 0.445 nan 8.250 nan 0.000 0.439 191 K N -0.334 119.865 120.400 -0.334 0.000 2.063 191 K HA -0.169 4.053 4.320 -0.164 0.000 0.208 191 K C 1.168 177.487 176.600 -0.468 0.000 1.048 191 K CA 1.466 57.514 56.287 -0.397 0.000 0.928 191 K CB -0.020 32.185 32.500 -0.492 0.000 0.713 191 K HN 0.369 nan 8.250 nan 0.000 0.442 192 H N -1.252 117.735 119.070 -0.138 0.000 2.542 192 H HA 0.159 4.617 4.556 -0.164 0.000 0.283 192 H C 0.497 175.760 175.328 -0.109 0.000 1.059 192 H CA 0.579 56.568 56.048 -0.098 0.000 1.162 192 H CB 0.829 30.551 29.762 -0.067 0.000 1.539 192 H HN 0.507 nan 8.280 nan 0.000 0.543 193 G N 1.636 110.375 108.800 -0.101 0.000 2.295 193 G HA2 -0.265 3.596 3.960 -0.164 0.000 0.287 193 G HA3 -0.265 3.596 3.960 -0.164 0.000 0.287 193 G C 0.035 174.894 174.900 -0.068 0.000 1.055 193 G CA 0.428 45.467 45.100 -0.102 0.000 0.922 193 G HN 0.220 nan 8.290 nan 0.000 0.503 194 V N 1.660 121.515 119.914 -0.099 0.000 2.472 194 V HA 0.485 4.507 4.120 -0.164 0.000 0.290 194 V C 0.898 176.989 176.094 -0.004 0.000 1.037 194 V CA -1.188 61.099 62.300 -0.021 0.000 0.908 194 V CB 1.732 33.575 31.823 0.033 0.000 0.985 194 V HN 0.271 nan 8.190 nan 0.000 0.454 195 I N 5.038 125.639 120.570 0.052 0.000 2.371 195 I HA 0.245 4.316 4.170 -0.164 0.000 0.290 195 I C -0.165 176.021 176.117 0.115 0.000 1.028 195 I CA -0.224 61.120 61.300 0.074 0.000 1.345 195 I CB 1.245 39.232 38.000 -0.021 0.000 1.407 195 I HN 0.405 nan 8.210 nan 0.000 0.501 196 L N 8.772 130.079 121.223 0.141 0.000 2.265 196 L HA 0.409 4.651 4.340 -0.164 0.000 0.289 196 L C -0.497 176.383 176.870 0.017 0.000 1.033 196 L CA -0.260 54.620 54.840 0.067 0.000 0.814 196 L CB 1.343 43.424 42.059 0.036 0.000 1.203 196 L HN 0.264 nan 8.230 nan 0.000 0.423 197 V N 4.438 124.375 119.914 0.039 0.000 2.311 197 V HA 0.367 4.389 4.120 -0.164 0.000 0.275 197 V C 0.301 176.399 176.094 0.007 0.000 1.022 197 V CA -0.369 61.958 62.300 0.045 0.000 0.830 197 V CB 1.124 32.994 31.823 0.079 0.000 1.012 197 V HN 0.836 nan 8.190 nan 0.000 0.452 198 S N 3.627 119.327 115.700 -0.000 0.000 2.404 198 S HA 0.186 4.558 4.470 -0.164 0.000 0.309 198 S C -0.198 174.435 174.600 0.055 0.000 1.076 198 S CA -0.631 57.579 58.200 0.017 0.000 1.095 198 S CB 0.194 63.387 63.200 -0.013 0.000 0.972 198 S HN 0.806 nan 8.310 nan 0.000 0.484 199 D N 4.192 124.658 120.400 0.109 0.000 2.402 199 D HA 0.101 4.642 4.640 -0.164 0.000 0.235 199 D C 0.156 176.526 176.300 0.116 0.000 1.226 199 D CA -0.031 54.044 54.000 0.125 0.000 0.918 199 D CB 0.470 41.439 40.800 0.281 0.000 1.043 199 D HN 0.629 nan 8.370 nan 0.000 0.506 200 E N 3.725 123.945 120.200 0.033 0.000 2.651 200 E HA 0.104 4.356 4.350 -0.164 0.000 0.213 200 E C 1.470 177.994 176.600 -0.127 0.000 1.028 200 E CA -0.271 56.125 56.400 -0.006 0.000 1.183 200 E CB 0.617 30.333 29.700 0.027 0.000 1.188 200 E HN 0.562 nan 8.360 nan 0.000 0.444 201 I N 0.899 121.386 120.570 -0.138 0.000 2.454 201 I HA -0.237 3.835 4.170 -0.164 0.000 0.254 201 I C 1.225 177.136 176.117 -0.344 0.000 1.156 201 I CA 1.143 62.285 61.300 -0.264 0.000 1.433 201 I CB 0.137 37.937 38.000 -0.333 0.000 1.082 201 I HN 0.332 nan 8.210 nan 0.000 0.432 202 H N 0.780 119.745 119.070 -0.174 0.000 2.538 202 H HA 0.027 4.480 4.556 -0.172 0.000 0.286 202 H C 1.615 176.821 175.328 -0.204 0.000 1.035 202 H CA 0.313 56.255 56.048 -0.177 0.000 1.169 202 H CB 0.121 29.762 29.762 -0.202 0.000 1.417 202 H HN 0.641 nan 8.280 nan 0.000 0.567 203 Q N 0.223 119.876 119.800 -0.245 0.000 2.291 203 Q HA -0.105 4.137 4.340 -0.164 0.000 0.206 203 Q C 0.371 176.312 176.000 -0.098 0.000 0.976 203 Q CA 1.283 56.721 55.803 -0.608 0.000 0.875 203 Q CB 0.145 28.293 28.738 -0.983 0.000 0.927 203 Q HN 0.147 nan 8.270 nan 0.000 0.450 204 D N 0.528 120.998 120.400 0.117 0.000 2.339 204 D HA 0.117 4.659 4.640 -0.164 0.000 0.217 204 D C 0.655 177.020 176.300 0.109 0.000 1.050 204 D CA 0.360 54.506 54.000 0.244 0.000 0.856 204 D CB 0.468 41.494 40.800 0.378 0.000 0.922 204 D HN 0.322 nan 8.370 nan 0.000 0.518 205 L N 0.630 121.887 121.223 0.056 0.000 3.017 205 L HA 0.351 4.592 4.340 -0.164 0.000 0.255 205 L C 0.536 177.402 176.870 -0.006 0.000 1.247 205 L CA -0.437 54.421 54.840 0.030 0.000 1.038 205 L CB 0.480 42.575 42.059 0.060 0.000 1.380 205 L HN -0.187 nan 8.230 nan 0.000 0.548 206 A N 1.152 123.977 122.820 0.008 0.000 2.488 206 A HA 0.557 4.779 4.320 -0.164 0.000 0.249 206 A C -0.101 177.448 177.584 -0.058 0.000 1.083 206 A CA 0.201 52.238 52.037 -0.001 0.000 0.768 206 A CB 0.264 19.290 19.000 0.043 0.000 1.017 206 A HN 0.339 nan 8.150 nan 0.000 0.496 207 L N 0.771 121.941 121.223 -0.089 0.000 2.271 207 L HA 0.622 4.863 4.340 -0.164 0.000 0.265 207 L C -0.182 176.624 176.870 -0.105 0.000 1.013 207 L CA -0.854 53.825 54.840 -0.268 0.000 0.820 207 L CB 0.680 42.379 42.059 -0.600 0.000 1.352 207 L HN 0.761 nan 8.230 nan 0.000 0.443 208 F N 0.858 120.796 119.950 -0.021 0.000 3.093 208 F HA -0.196 4.261 4.527 -0.116 0.000 0.287 208 F C 1.232 177.023 175.800 -0.015 0.000 0.882 208 F CA 1.004 58.993 58.000 -0.019 0.000 1.063 208 F CB -2.176 36.813 39.000 -0.018 0.000 1.097 208 F HN 0.786 nan 8.300 nan 0.000 0.604 209 G N -0.810 108.045 108.800 0.091 0.000 2.179 209 G HA2 -0.358 3.503 3.960 -0.164 0.000 0.260 209 G HA3 -0.358 3.503 3.960 -0.164 0.000 0.260 209 G C 0.245 175.176 174.900 0.052 0.000 0.977 209 G CA 0.146 45.281 45.100 0.060 0.000 0.641 209 G HN 0.665 nan 8.290 nan 0.000 0.533 210 N N 0.321 119.059 118.700 0.064 0.000 2.444 210 N HA 0.515 5.156 4.740 -0.164 0.000 0.255 210 N C -0.231 175.282 175.510 0.006 0.000 1.255 210 N CA 0.705 53.784 53.050 0.048 0.000 0.933 210 N CB 0.639 39.165 38.487 0.065 0.000 1.143 210 N HN 0.108 nan 8.380 nan 0.000 0.453 211 T N 0.355 114.888 114.554 -0.036 0.000 2.809 211 T HA 0.107 4.359 4.350 -0.164 0.000 0.284 211 T C -0.787 173.763 174.700 -0.250 0.000 0.992 211 T CA -0.467 61.546 62.100 -0.145 0.000 0.957 211 T CB 0.421 69.152 68.868 -0.229 0.000 0.942 211 T HN 0.450 nan 8.240 nan 0.000 0.439 212 H N 3.053 122.015 119.070 -0.181 0.000 2.803 212 H HA 0.159 4.618 4.556 -0.161 0.000 0.330 212 H C -0.216 174.972 175.328 -0.232 0.000 1.057 212 H CA 0.173 56.151 56.048 -0.117 0.000 1.458 212 H CB 0.326 30.102 29.762 0.023 0.000 1.470 212 H HN 0.511 nan 8.280 nan 0.000 0.560 213 H N 3.905 122.653 119.070 -0.536 0.000 2.673 213 H HA 0.126 4.589 4.556 -0.156 0.000 0.293 213 H C -0.067 174.891 175.328 -0.615 0.000 1.065 213 H CA -0.483 55.330 56.048 -0.392 0.000 1.236 213 H CB 1.033 30.697 29.762 -0.163 0.000 1.389 213 H HN 0.557 nan 8.280 nan 0.000 0.481 214 S N 3.626 119.108 115.700 -0.362 0.000 2.537 214 S HA -0.023 4.348 4.470 -0.164 0.000 0.286 214 S C 1.678 176.140 174.600 -0.230 0.000 1.299 214 S CA -0.636 57.423 58.200 -0.235 0.000 1.067 214 S CB 0.256 63.368 63.200 -0.147 0.000 0.864 214 S HN 0.505 nan 8.310 nan 0.000 0.494 215 L N 4.706 125.820 121.223 -0.181 0.000 2.013 215 L HA -0.130 4.112 4.340 -0.164 0.000 0.212 215 L C 1.645 178.451 176.870 -0.107 0.000 1.073 215 L CA 2.009 56.776 54.840 -0.121 0.000 0.753 215 L CB -1.325 40.659 42.059 -0.124 0.000 0.890 215 L HN 0.693 nan 8.230 nan 0.000 0.432 216 N N -0.558 117.975 118.700 -0.279 0.000 2.550 216 N HA -0.087 4.555 4.740 -0.164 0.000 0.186 216 N C 1.632 177.006 175.510 -0.227 0.000 1.110 216 N CA 1.166 54.075 53.050 -0.234 0.000 0.912 216 N CB -0.129 38.222 38.487 -0.227 0.000 0.968 216 N HN 0.536 nan 8.380 nan 0.000 0.448 217 T N -2.297 112.094 114.554 -0.272 0.000 3.085 217 T HA 0.112 4.364 4.350 -0.164 0.000 0.263 217 T C 1.834 176.476 174.700 -0.096 0.000 1.127 217 T CA 0.290 62.317 62.100 -0.121 0.000 1.103 217 T CB -0.142 68.686 68.868 -0.066 0.000 0.921 217 T HN 0.077 nan 8.240 nan 0.000 0.510 218 L N 0.382 121.540 121.223 -0.107 0.000 2.270 218 L HA 0.310 4.551 4.340 -0.164 0.000 0.210 218 L C 0.712 177.405 176.870 -0.295 0.000 1.104 218 L CA 0.592 55.358 54.840 -0.123 0.000 0.804 218 L CB 0.059 42.133 42.059 0.024 0.000 0.937 218 L HN 0.368 nan 8.230 nan 0.000 0.450 219 D N -1.734 118.367 120.400 -0.497 0.000 2.812 219 D HA 0.163 4.705 4.640 -0.164 0.000 0.210 219 D C 0.073 176.057 176.300 -0.527 0.000 1.260 219 D CA 0.102 53.679 54.000 -0.705 0.000 0.817 219 D CB 1.826 41.718 40.800 -1.513 0.000 1.694 219 D HN -0.094 nan 8.370 nan 0.000 0.530 220 A N 2.178 124.822 122.820 -0.293 0.000 2.125 220 A HA -0.093 4.128 4.320 -0.164 0.000 0.219 220 A C 1.819 179.323 177.584 -0.133 0.000 1.156 220 A CA 1.924 53.866 52.037 -0.160 0.000 0.671 220 A CB -0.259 18.684 19.000 -0.096 0.000 0.794 220 A HN 0.533 nan 8.150 nan 0.000 0.459 221 S N -1.857 113.740 115.700 -0.171 0.000 2.501 221 S HA -0.025 4.346 4.470 -0.164 0.000 0.220 221 S C 1.645 176.279 174.600 0.057 0.000 0.997 221 S CA 0.401 58.597 58.200 -0.007 0.000 0.919 221 S CB -0.584 62.668 63.200 0.086 0.000 0.778 221 S HN 0.479 nan 8.310 nan 0.000 0.523 222 Y N 3.452 123.613 120.300 -0.231 0.000 2.293 222 Y HA 0.040 4.491 4.550 -0.166 0.000 0.291 222 Y C 2.327 177.755 175.900 -0.785 0.000 1.137 222 Y CA 0.646 58.362 58.100 -0.640 0.000 1.202 222 Y CB -0.812 37.392 38.460 -0.427 0.000 0.990 222 Y HN 0.541 nan 8.280 nan 0.000 0.537 223 K N -0.284 119.984 120.400 -0.220 0.000 2.360 223 K HA -0.163 4.058 4.320 -0.164 0.000 0.201 223 K C 0.949 177.438 176.600 -0.185 0.000 1.046 223 K CA 1.685 57.867 56.287 -0.174 0.000 0.945 223 K CB -0.254 32.221 32.500 -0.042 0.000 0.750 223 K HN 0.070 nan 8.250 nan 0.000 0.464 224 D N 0.801 121.105 120.400 -0.161 0.000 2.218 224 D HA -0.140 4.401 4.640 -0.164 0.000 0.204 224 D C 1.007 177.334 176.300 0.044 0.000 0.976 224 D CA 1.157 55.157 54.000 0.000 0.000 0.853 224 D CB -0.000 40.899 40.800 0.166 0.000 0.939 224 D HN 0.659 nan 8.370 nan 0.000 0.481 225 F N -2.727 117.192 119.950 -0.052 0.000 2.960 225 F HA 0.408 4.838 4.527 -0.163 0.000 0.345 225 F C -0.254 175.462 175.800 -0.139 0.000 1.147 225 F CA -0.657 57.275 58.000 -0.114 0.000 1.099 225 F CB 0.098 39.046 39.000 -0.087 0.000 1.219 225 F HN -0.407 nan 8.300 nan 0.000 0.525 226 T N 4.116 118.423 114.554 -0.412 0.000 2.824 226 T HA 0.677 4.929 4.350 -0.164 0.000 0.282 226 T C -0.430 174.168 174.700 -0.170 0.000 0.993 226 T CA -0.485 61.439 62.100 -0.293 0.000 0.967 226 T CB 2.248 70.863 68.868 -0.421 0.000 0.960 226 T HN 0.364 nan 8.240 nan 0.000 0.441 227 I N 0.464 120.981 120.570 -0.088 0.000 2.693 227 I HA 0.712 4.784 4.170 -0.164 0.000 0.303 227 I C -1.146 174.966 176.117 -0.008 0.000 1.025 227 I CA -1.267 60.016 61.300 -0.028 0.000 1.086 227 I CB 1.350 39.369 38.000 0.031 0.000 1.268 227 I HN 0.338 nan 8.210 nan 0.000 0.440 228 I N 5.957 126.538 120.570 0.019 0.000 2.378 228 I HA 0.446 4.518 4.170 -0.164 0.000 0.291 228 I C -0.412 175.712 176.117 0.012 0.000 0.992 228 I CA -0.606 60.714 61.300 0.034 0.000 1.154 228 I CB 1.378 39.441 38.000 0.106 0.000 1.315 228 I HN 0.573 nan 8.210 nan 0.000 0.448 229 L N 5.141 126.351 121.223 -0.023 0.000 2.313 229 L HA 0.651 4.892 4.340 -0.164 0.000 0.283 229 L C 0.285 177.036 176.870 -0.197 0.000 1.013 229 L CA -0.099 54.683 54.840 -0.096 0.000 0.816 229 L CB 1.831 43.867 42.059 -0.038 0.000 1.236 229 L HN 0.675 nan 8.230 nan 0.000 0.419 230 S N 1.316 116.725 115.700 -0.484 0.000 2.843 230 S HA 0.802 5.174 4.470 -0.164 0.000 0.301 230 S C -1.373 172.657 174.600 -0.949 0.000 1.206 230 S CA -0.353 57.495 58.200 -0.586 0.000 0.875 230 S CB 2.104 65.077 63.200 -0.378 0.000 1.248 230 S HN 0.630 nan 8.310 nan 0.000 0.555 231 S N -1.283 114.071 115.700 -0.577 0.000 2.627 231 S HA 0.630 5.002 4.470 -0.164 0.000 0.268 231 S C -0.217 174.478 174.600 0.158 0.000 1.130 231 S CA 0.253 58.312 58.200 -0.234 0.000 0.819 231 S CB 0.689 63.789 63.200 -0.167 0.000 1.100 231 S HN 1.383 nan 8.310 nan 0.000 0.465 232 A N 0.784 123.657 122.820 0.088 0.000 2.238 232 A HA 0.176 4.398 4.320 -0.164 0.000 0.210 232 A C 1.875 179.482 177.584 0.037 0.000 1.179 232 A CA 1.483 53.495 52.037 -0.040 0.000 0.827 232 A CB -1.005 17.614 19.000 -0.634 0.000 0.856 232 A HN 1.148 nan 8.150 nan 0.000 0.488 233 T N -2.258 112.287 114.554 -0.015 0.000 2.812 233 T HA -0.076 4.176 4.350 -0.164 0.000 0.264 233 T C 1.873 176.579 174.700 0.011 0.000 1.042 233 T CA 1.211 63.304 62.100 -0.013 0.000 1.140 233 T CB -0.141 68.707 68.868 -0.034 0.000 0.870 233 T HN 0.181 nan 8.240 nan 0.000 0.445 234 K N 1.067 121.442 120.400 -0.042 0.000 2.062 234 K HA 0.025 4.247 4.320 -0.164 0.000 0.205 234 K C 2.633 179.282 176.600 0.081 0.000 1.051 234 K CA 1.524 57.795 56.287 -0.026 0.000 0.941 234 K CB -1.086 31.236 32.500 -0.296 0.000 0.719 234 K HN 0.459 nan 8.250 nan 0.000 0.440 235 T N 0.533 115.076 114.554 -0.018 0.000 2.720 235 T HA -0.116 4.136 4.350 -0.164 0.000 0.268 235 T C 1.204 175.762 174.700 -0.236 0.000 1.037 235 T CA 1.357 63.352 62.100 -0.175 0.000 1.144 235 T CB -0.154 68.460 68.868 -0.423 0.000 0.864 235 T HN 0.087 nan 8.240 nan 0.000 0.444 236 F N 0.359 120.390 119.950 0.136 0.000 2.688 236 F HA 0.421 4.865 4.527 -0.138 0.000 0.310 236 F C 0.799 176.526 175.800 -0.122 0.000 1.098 236 F CA -0.984 56.987 58.000 -0.047 0.000 1.228 236 F CB -0.282 38.585 39.000 -0.223 0.000 1.042 236 F HN -0.025 nan 8.300 nan 0.000 0.557 237 N N 1.757 120.539 118.700 0.137 0.000 2.746 237 N HA -0.219 4.422 4.740 -0.164 0.000 0.250 237 N C -0.118 175.396 175.510 0.008 0.000 1.055 237 N CA 0.875 53.978 53.050 0.089 0.000 0.699 237 N CB -1.307 37.251 38.487 0.118 0.000 0.919 237 N HN 0.566 nan 8.380 nan 0.000 0.548 238 I N -3.916 116.652 120.570 -0.004 0.000 3.491 238 I HA 0.538 4.610 4.170 -0.164 0.000 0.332 238 I C 1.407 177.496 176.117 -0.047 0.000 1.565 238 I CA -0.202 61.065 61.300 -0.054 0.000 1.050 238 I CB 0.285 38.224 38.000 -0.101 0.000 1.348 238 I HN 0.120 nan 8.210 nan 0.000 0.506 239 A N 1.708 124.514 122.820 -0.022 0.000 1.978 239 A HA -0.058 4.164 4.320 -0.164 0.000 0.220 239 A C 2.215 179.786 177.584 -0.021 0.000 1.170 239 A CA 1.994 54.021 52.037 -0.016 0.000 0.636 239 A CB -1.042 17.959 19.000 0.001 0.000 0.810 239 A HN 0.634 nan 8.150 nan 0.000 0.448 240 G N -0.928 107.853 108.800 -0.033 0.000 2.598 240 G HA2 -0.034 3.828 3.960 -0.164 0.000 0.215 240 G HA3 -0.034 3.828 3.960 -0.164 0.000 0.215 240 G C 1.460 176.333 174.900 -0.046 0.000 1.131 240 G CA 1.609 46.690 45.100 -0.033 0.000 0.785 240 G HN 0.706 nan 8.290 nan 0.000 0.539 241 T N -2.122 112.392 114.554 -0.067 0.000 3.081 241 T HA 0.136 4.387 4.350 -0.164 0.000 0.255 241 T C 0.990 175.644 174.700 -0.076 0.000 1.113 241 T CA 0.254 62.297 62.100 -0.094 0.000 1.082 241 T CB 0.031 68.818 68.868 -0.135 0.000 0.939 241 T HN 0.065 nan 8.240 nan 0.000 0.506 242 K N 1.458 121.832 120.400 -0.042 0.000 3.393 242 K HA -0.146 4.075 4.320 -0.164 0.000 0.272 242 K C -0.712 175.889 176.600 0.002 0.000 1.004 242 K CA 0.519 56.800 56.287 -0.011 0.000 0.764 242 K CB -2.161 30.337 32.500 -0.002 0.000 1.373 242 K HN 0.686 nan 8.250 nan 0.000 0.458 243 N N -0.020 118.681 118.700 0.002 0.000 2.264 243 N HA 0.534 5.176 4.740 -0.164 0.000 0.288 243 N C -1.266 174.298 175.510 0.091 0.000 1.094 243 N CA 0.211 53.292 53.050 0.053 0.000 0.817 243 N CB 1.670 40.148 38.487 -0.015 0.000 1.604 243 N HN 0.224 nan 8.380 nan 0.000 0.473 244 S N 0.505 116.317 115.700 0.188 0.000 2.688 244 S HA 0.829 5.201 4.470 -0.164 0.000 0.275 244 S C -1.470 173.308 174.600 0.296 0.000 1.175 244 S CA -0.899 57.385 58.200 0.140 0.000 0.818 244 S CB 0.866 64.057 63.200 -0.015 0.000 1.157 244 S HN 0.501 nan 8.310 nan 0.000 0.482 245 F N -1.210 118.785 119.950 0.075 0.000 2.613 245 F HA 0.973 5.397 4.527 -0.171 0.000 0.310 245 F C -0.489 175.260 175.800 -0.085 0.000 1.085 245 F CA -1.201 56.749 58.000 -0.083 0.000 0.945 245 F CB 1.299 40.160 39.000 -0.232 0.000 1.298 245 F HN 0.892 nan 8.300 nan 0.000 0.455 246 A N 2.954 125.761 122.820 -0.021 0.000 2.330 246 A HA 0.832 5.054 4.320 -0.164 0.000 0.327 246 A C -1.005 176.542 177.584 -0.062 0.000 1.155 246 A CA -0.806 51.154 52.037 -0.129 0.000 0.803 246 A CB 0.756 19.486 19.000 -0.450 0.000 1.208 246 A HN 0.785 nan 8.150 nan 0.000 0.477 247 I N 3.043 123.628 120.570 0.025 0.000 2.355 247 I HA 0.362 4.433 4.170 -0.164 0.000 0.288 247 I C -0.870 175.250 176.117 0.005 0.000 0.999 247 I CA -0.025 61.303 61.300 0.047 0.000 1.163 247 I CB 1.143 39.264 38.000 0.202 0.000 1.316 247 I HN 0.468 nan 8.210 nan 0.000 0.454 248 I N 6.309 126.850 120.570 -0.048 0.000 2.466 248 I HA 0.234 4.306 4.170 -0.164 0.000 0.279 248 I C 0.693 176.801 176.117 -0.016 0.000 1.033 248 I CA -0.290 60.989 61.300 -0.035 0.000 1.123 248 I CB 1.570 39.535 38.000 -0.059 0.000 1.237 248 I HN 0.654 nan 8.210 nan 0.000 0.460 249 Q N 2.319 122.121 119.800 0.002 0.000 2.245 249 Q HA 0.008 4.249 4.340 -0.164 0.000 0.201 249 Q C 1.027 177.024 176.000 -0.005 0.000 0.955 249 Q CA 0.615 56.415 55.803 -0.006 0.000 0.870 249 Q CB 0.187 28.933 28.738 0.012 0.000 0.945 249 Q HN 0.554 nan 8.270 nan 0.000 0.461 250 N N 1.690 120.386 118.700 -0.007 0.000 2.431 250 N HA -0.094 4.548 4.740 -0.164 0.000 0.265 250 N C 0.446 175.972 175.510 0.026 0.000 1.184 250 N CA 0.227 53.277 53.050 0.000 0.000 0.943 250 N CB 1.033 39.508 38.487 -0.019 0.000 1.080 250 N HN 0.257 nan 8.380 nan 0.000 0.477 251 E N 2.727 122.946 120.200 0.032 0.000 2.085 251 E HA -0.169 4.083 4.350 -0.164 0.000 0.194 251 E C 1.101 177.750 176.600 0.083 0.000 0.994 251 E CA 1.258 57.688 56.400 0.051 0.000 0.801 251 E CB 0.199 29.923 29.700 0.041 0.000 0.743 251 E HN 0.616 nan 8.360 nan 0.000 0.453 252 S N 0.578 116.323 115.700 0.074 0.000 2.356 252 S HA -0.120 4.252 4.470 -0.164 0.000 0.223 252 S C 1.952 176.640 174.600 0.147 0.000 1.032 252 S CA 1.038 59.296 58.200 0.096 0.000 1.005 252 S CB -0.255 62.985 63.200 0.068 0.000 0.867 252 S HN 0.278 nan 8.310 nan 0.000 0.449 253 L N 0.976 122.267 121.223 0.114 0.000 2.046 253 L HA -0.126 4.116 4.340 -0.164 0.000 0.208 253 L C 2.745 179.834 176.870 0.366 0.000 1.077 253 L CA 1.336 56.284 54.840 0.180 0.000 0.747 253 L CB -0.449 41.550 42.059 -0.099 0.000 0.896 253 L HN 0.270 nan 8.230 nan 0.000 0.432 254 R N 0.347 120.979 120.500 0.220 0.000 2.073 254 R HA -0.157 4.085 4.340 -0.164 0.000 0.234 254 R C 2.480 178.949 176.300 0.282 0.000 1.134 254 R CA 1.435 57.664 56.100 0.215 0.000 0.952 254 R CB -0.054 30.307 30.300 0.103 0.000 0.850 254 R HN 0.266 nan 8.270 nan 0.000 0.433 255 R N 0.192 120.842 120.500 0.249 0.000 2.092 255 R HA -0.074 4.167 4.340 -0.164 0.000 0.231 255 R C 2.310 178.839 176.300 0.382 0.000 1.119 255 R CA 1.443 57.714 56.100 0.286 0.000 0.970 255 R CB -0.092 30.362 30.300 0.257 0.000 0.864 255 R HN 0.229 nan 8.270 nan 0.000 0.440 256 K N 0.065 120.675 120.400 0.350 0.000 2.026 256 K HA -0.168 4.054 4.320 -0.164 0.000 0.208 256 K C 1.871 178.622 176.600 0.252 0.000 1.048 256 K CA 1.503 57.974 56.287 0.307 0.000 0.929 256 K CB -0.253 32.465 32.500 0.365 0.000 0.713 256 K HN 0.083 nan 8.250 nan 0.000 0.439 257 F N 2.416 122.455 119.950 0.148 0.000 2.102 257 F HA -0.258 4.171 4.527 -0.163 0.000 0.298 257 F C 2.379 178.211 175.800 0.054 0.000 1.105 257 F CA 1.553 59.554 58.000 0.001 0.000 1.239 257 F CB 0.017 39.080 39.000 0.104 0.000 0.991 257 F HN 0.057 nan 8.300 nan 0.000 0.474 258 Q N -1.091 118.943 119.800 0.390 0.000 2.084 258 Q HA -0.246 3.996 4.340 -0.164 0.000 0.202 258 Q C 2.075 178.114 176.000 0.066 0.000 0.978 258 Q CA 2.051 57.992 55.803 0.230 0.000 0.844 258 Q CB -0.501 28.336 28.738 0.166 0.000 0.898 258 Q HN 0.534 nan 8.270 nan 0.000 0.426 259 Y N 0.414 120.739 120.300 0.043 0.000 2.128 259 Y HA -0.275 4.177 4.550 -0.164 0.000 0.284 259 Y C 2.648 178.514 175.900 -0.056 0.000 1.154 259 Y CA 1.641 59.738 58.100 -0.005 0.000 1.149 259 Y CB 0.031 38.495 38.460 0.007 0.000 0.976 259 Y HN 0.003 nan 8.280 nan 0.000 0.505 260 R N 0.898 121.428 120.500 0.051 0.000 2.092 260 R HA -0.175 4.066 4.340 -0.164 0.000 0.231 260 R C 2.149 178.374 176.300 -0.125 0.000 1.119 260 R CA 1.891 57.941 56.100 -0.083 0.000 0.970 260 R CB -0.792 29.375 30.300 -0.221 0.000 0.864 260 R HN 0.486 nan 8.270 nan 0.000 0.440 261 Q N -0.511 119.186 119.800 -0.171 0.000 2.096 261 Q HA -0.162 4.080 4.340 -0.164 0.000 0.204 261 Q C 1.769 177.784 176.000 0.024 0.000 0.982 261 Q CA 1.787 57.537 55.803 -0.088 0.000 0.850 261 Q CB -0.200 28.540 28.738 0.003 0.000 0.901 261 Q HN 0.347 nan 8.270 nan 0.000 0.422 262 L N 0.348 121.551 121.223 -0.034 0.000 2.109 262 L HA -0.000 4.241 4.340 -0.164 0.000 0.207 262 L C 2.180 179.009 176.870 -0.068 0.000 1.086 262 L CA 1.983 56.736 54.840 -0.146 0.000 0.760 262 L CB -0.864 41.037 42.059 -0.264 0.000 0.910 262 L HN 0.255 nan 8.230 nan 0.000 0.437 263 A N -0.450 122.357 122.820 -0.022 0.000 1.933 263 A HA -0.202 4.020 4.320 -0.164 0.000 0.218 263 A C 1.901 179.493 177.584 0.015 0.000 1.175 263 A CA 1.899 53.940 52.037 0.006 0.000 0.628 263 A CB -0.671 18.343 19.000 0.023 0.000 0.814 263 A HN 0.575 nan 8.150 nan 0.000 0.444 264 N N -0.197 118.511 118.700 0.014 0.000 2.461 264 N HA -0.013 4.629 4.740 -0.164 0.000 0.188 264 N C -0.316 175.242 175.510 0.079 0.000 1.134 264 N CA 0.543 53.609 53.050 0.027 0.000 0.878 264 N CB -0.526 37.958 38.487 -0.004 0.000 0.972 264 N HN 0.586 nan 8.380 nan 0.000 0.456 265 N N 0.144 118.929 118.700 0.142 0.000 2.740 265 N HA -0.209 4.433 4.740 -0.164 0.000 0.248 265 N C -0.416 175.236 175.510 0.236 0.000 1.062 265 N CA 0.315 53.543 53.050 0.296 0.000 0.704 265 N CB -0.973 37.638 38.487 0.206 0.000 0.968 265 N HN 0.396 nan 8.380 nan 0.000 0.547 266 Q N -0.447 119.495 119.800 0.236 0.000 2.189 266 Q HA 0.048 4.290 4.340 -0.164 0.000 0.221 266 Q C 0.993 177.115 176.000 0.202 0.000 0.848 266 Q CA -0.180 55.711 55.803 0.146 0.000 1.007 266 Q CB 0.250 29.040 28.738 0.087 0.000 1.116 266 Q HN 0.641 nan 8.270 nan 0.000 0.481 267 H N -1.360 117.790 119.070 0.134 0.000 2.548 267 H HA 0.232 4.690 4.556 -0.164 0.000 0.265 267 H C -0.212 175.287 175.328 0.285 0.000 0.969 267 H CA 0.109 56.281 56.048 0.206 0.000 1.155 267 H CB 0.413 30.271 29.762 0.161 0.000 1.394 267 H HN 0.162 nan 8.280 nan 0.000 0.570 268 E N 1.276 121.375 120.200 -0.168 0.000 2.221 268 E HA 0.486 4.738 4.350 -0.164 0.000 0.268 268 E C -0.521 176.120 176.600 0.068 0.000 0.933 268 E CA -1.129 55.221 56.400 -0.084 0.000 0.809 268 E CB 3.237 32.787 29.700 -0.250 0.000 1.190 268 E HN 0.170 nan 8.360 nan 0.000 0.406 269 V N -0.906 119.066 119.914 0.097 0.000 3.130 269 V HA 0.635 4.657 4.120 -0.164 0.000 0.310 269 V C -2.783 173.300 176.094 -0.018 0.000 1.158 269 V CA -2.553 59.797 62.300 0.084 0.000 1.029 269 V CB 1.659 33.594 31.823 0.186 0.000 1.057 269 V HN 0.480 nan 8.190 nan 0.000 0.436 270 P HA 0.302 nan 4.420 nan 0.000 0.271 270 P C 0.810 178.002 177.300 -0.181 0.000 1.218 270 P CA 0.110 63.151 63.100 -0.099 0.000 0.780 270 P CB 0.773 32.414 31.700 -0.099 0.000 0.901 271 T N 0.839 115.255 114.554 -0.230 0.000 2.759 271 T HA -0.127 4.125 4.350 -0.164 0.000 0.269 271 T C 1.693 176.042 174.700 -0.586 0.000 1.042 271 T CA 1.089 62.971 62.100 -0.363 0.000 1.140 271 T CB -0.460 68.240 68.868 -0.280 0.000 0.864 271 T HN 0.221 nan 8.240 nan 0.000 0.455 272 V N 1.430 120.936 119.914 -0.680 0.000 2.594 272 V HA -0.078 3.944 4.120 -0.164 0.000 0.253 272 V C 2.472 178.338 176.094 -0.379 0.000 1.069 272 V CA 2.141 64.057 62.300 -0.641 0.000 1.082 272 V CB -0.942 30.609 31.823 -0.453 0.000 0.680 272 V HN 0.595 nan 8.190 nan 0.000 0.469 273 G N -1.010 107.621 108.800 -0.282 0.000 2.403 273 G HA2 -0.212 3.649 3.960 -0.164 0.000 0.216 273 G HA3 -0.212 3.649 3.960 -0.164 0.000 0.216 273 G C 1.522 176.277 174.900 -0.242 0.000 1.154 273 G CA 0.941 45.916 45.100 -0.208 0.000 0.784 273 G HN 0.493 nan 8.290 nan 0.000 0.538 274 M N 0.054 119.495 119.600 -0.266 0.000 2.086 274 M HA 0.049 4.431 4.480 -0.164 0.000 0.261 274 M C 2.528 178.651 176.300 -0.296 0.000 1.067 274 M CA 1.329 56.448 55.300 -0.302 0.000 1.116 274 M CB -0.411 32.029 32.600 -0.268 0.000 1.348 274 M HN 0.147 nan 8.290 nan 0.000 0.407 275 I N 0.164 120.547 120.570 -0.311 0.000 2.226 275 I HA -0.240 3.832 4.170 -0.164 0.000 0.245 275 I C 2.742 178.711 176.117 -0.247 0.000 1.100 275 I CA 1.244 62.382 61.300 -0.271 0.000 1.374 275 I CB -0.522 37.277 38.000 -0.334 0.000 1.057 275 I HN 0.268 nan 8.210 nan 0.000 0.413 276 A N 0.065 122.722 122.820 -0.272 0.000 1.898 276 A HA -0.170 4.052 4.320 -0.164 0.000 0.216 276 A C 2.374 179.760 177.584 -0.331 0.000 1.181 276 A CA 2.220 54.096 52.037 -0.269 0.000 0.620 276 A CB -0.999 17.855 19.000 -0.243 0.000 0.819 276 A HN 0.347 nan 8.150 nan 0.000 0.442 277 T N -0.446 113.903 114.554 -0.342 0.000 2.708 277 T HA -0.197 4.054 4.350 -0.164 0.000 0.266 277 T C 2.104 176.515 174.700 -0.482 0.000 1.037 277 T CA 1.677 63.495 62.100 -0.470 0.000 1.146 277 T CB -0.250 68.409 68.868 -0.347 0.000 0.865 277 T HN 0.652 nan 8.240 nan 0.000 0.435 278 Q N 0.550 120.172 119.800 -0.297 0.000 2.030 278 Q HA -0.140 4.101 4.340 -0.164 0.000 0.204 278 Q C 2.498 178.400 176.000 -0.162 0.000 0.986 278 Q CA 1.693 57.389 55.803 -0.178 0.000 0.843 278 Q CB -0.327 28.336 28.738 -0.125 0.000 0.904 278 Q HN 0.531 nan 8.270 nan 0.000 0.420 279 A N 0.700 123.425 122.820 -0.159 0.000 1.902 279 A HA -0.132 4.090 4.320 -0.164 0.000 0.217 279 A C 2.285 179.751 177.584 -0.196 0.000 1.181 279 A CA 1.753 53.759 52.037 -0.051 0.000 0.623 279 A CB -1.024 17.932 19.000 -0.073 0.000 0.818 279 A HN 0.585 nan 8.150 nan 0.000 0.443 280 A N -0.945 121.588 122.820 -0.478 0.000 1.883 280 A HA -0.026 4.196 4.320 -0.164 0.000 0.217 280 A C 1.907 178.999 177.584 -0.820 0.000 1.186 280 A CA 1.727 53.206 52.037 -0.930 0.000 0.624 280 A CB -0.711 17.635 19.000 -1.091 0.000 0.822 280 A HN 0.447 nan 8.150 nan 0.000 0.444 281 F N 0.052 119.652 119.950 -0.583 0.000 2.293 281 F HA -0.031 4.388 4.527 -0.180 0.000 0.297 281 F C 2.615 178.335 175.800 -0.134 0.000 1.089 281 F CA 0.926 58.638 58.000 -0.479 0.000 1.377 281 F CB -0.913 37.885 39.000 -0.337 0.000 1.051 281 F HN 0.349 nan 8.300 nan 0.000 0.511 282 Q N -1.736 118.040 119.800 -0.040 0.000 2.172 282 Q HA -0.151 4.091 4.340 -0.164 0.000 0.200 282 Q C 1.081 176.859 176.000 -0.369 0.000 0.964 282 Q CA 1.466 57.117 55.803 -0.252 0.000 0.855 282 Q CB -0.049 28.390 28.738 -0.498 0.000 0.918 282 Q HN 0.446 nan 8.270 nan 0.000 0.444 283 Y N -2.611 117.686 120.300 -0.005 0.000 2.448 283 Y HA 0.277 4.724 4.550 -0.171 0.000 0.257 283 Y C 1.874 177.797 175.900 0.039 0.000 1.089 283 Y CA 0.041 58.155 58.100 0.022 0.000 1.245 283 Y CB 0.490 38.934 38.460 -0.027 0.000 1.282 283 Y HN 0.048 nan 8.280 nan 0.000 0.529 284 G N -0.030 108.790 108.800 0.032 0.000 2.712 284 G HA2 -0.165 3.697 3.960 -0.164 0.000 0.212 284 G HA3 -0.165 3.697 3.960 -0.164 0.000 0.212 284 G C 1.636 176.871 174.900 0.559 0.000 1.142 284 G CA 0.560 45.664 45.100 0.007 0.000 0.789 284 G HN 0.125 nan 8.290 nan 0.000 0.535 285 K N 1.726 122.475 120.400 0.583 0.000 2.020 285 K HA -0.076 4.146 4.320 -0.164 0.000 0.212 285 K C -0.087 176.773 176.600 0.433 0.000 1.050 285 K CA 1.531 58.175 56.287 0.596 0.000 0.929 285 K CB -1.073 31.679 32.500 0.420 0.000 0.714 285 K HN 0.237 nan 8.250 nan 0.000 0.443 286 P HA -0.093 nan 4.420 nan 0.000 0.217 286 P C 0.808 178.320 177.300 0.352 0.000 1.150 286 P CA 1.094 64.421 63.100 0.378 0.000 0.832 286 P CB -0.209 31.775 31.700 0.473 0.000 0.787 287 W N 0.551 121.827 121.300 -0.041 0.000 2.358 287 W HA -0.161 4.466 4.660 -0.055 0.000 0.303 287 W C 1.960 178.512 176.519 0.055 0.000 1.208 287 W CA 0.920 58.017 57.345 -0.412 0.000 1.274 287 W CB -0.952 28.146 29.460 -0.602 0.000 1.138 287 W HN -0.172 nan 8.180 nan 0.000 0.515 288 L N 1.406 122.913 121.223 0.474 0.000 2.042 288 L HA -0.215 4.027 4.340 -0.164 0.000 0.210 288 L C 2.219 179.058 176.870 -0.052 0.000 1.076 288 L CA 2.229 57.201 54.840 0.220 0.000 0.749 288 L CB -1.109 41.194 42.059 0.407 0.000 0.893 288 L HN -0.070 nan 8.230 nan 0.000 0.432 289 E N -0.083 120.135 120.200 0.030 0.000 2.077 289 E HA -0.280 3.972 4.350 -0.164 0.000 0.193 289 E C 2.126 178.622 176.600 -0.175 0.000 0.989 289 E CA 1.524 57.897 56.400 -0.045 0.000 0.800 289 E CB -0.168 29.550 29.700 0.030 0.000 0.746 289 E HN 0.735 nan 8.360 nan 0.000 0.452 290 E N 0.397 120.469 120.200 -0.214 0.000 2.107 290 E HA -0.143 4.109 4.350 -0.164 0.000 0.191 290 E C 2.193 178.250 176.600 -0.905 0.000 0.982 290 E CA 0.342 56.509 56.400 -0.388 0.000 0.809 290 E CB -0.027 29.595 29.700 -0.129 0.000 0.756 290 E HN 0.077 nan 8.360 nan 0.000 0.459 291 L N 1.624 122.184 121.223 -1.106 0.000 2.012 291 L HA -0.222 4.020 4.340 -0.164 0.000 0.210 291 L C 1.974 178.423 176.870 -0.700 0.000 1.073 291 L CA 1.948 56.023 54.840 -1.274 0.000 0.748 291 L CB -0.286 41.150 42.059 -1.038 0.000 0.891 291 L HN -0.026 nan 8.230 nan 0.000 0.431 292 K N -1.130 119.000 120.400 -0.450 0.000 2.063 292 K HA -0.163 4.059 4.320 -0.164 0.000 0.208 292 K C 1.898 178.298 176.600 -0.334 0.000 1.048 292 K CA 2.006 58.104 56.287 -0.316 0.000 0.928 292 K CB -0.540 31.820 32.500 -0.233 0.000 0.713 292 K HN 0.454 nan 8.250 nan 0.000 0.442 293 T N 1.131 115.478 114.554 -0.344 0.000 2.746 293 T HA -0.108 4.143 4.350 -0.164 0.000 0.267 293 T C 2.070 176.604 174.700 -0.277 0.000 1.039 293 T CA 1.253 63.189 62.100 -0.274 0.000 1.142 293 T CB -0.204 68.523 68.868 -0.235 0.000 0.866 293 T HN -0.041 nan 8.240 nan 0.000 0.444 294 V N 1.741 121.402 119.914 -0.421 0.000 2.307 294 V HA -0.119 3.903 4.120 -0.164 0.000 0.245 294 V C 2.506 178.496 176.094 -0.174 0.000 1.045 294 V CA 1.127 63.223 62.300 -0.340 0.000 1.024 294 V CB -0.569 30.888 31.823 -0.609 0.000 0.651 294 V HN 0.409 nan 8.190 nan 0.000 0.449 295 I N 0.238 120.689 120.570 -0.197 0.000 2.226 295 I HA -0.216 3.855 4.170 -0.164 0.000 0.245 295 I C 2.528 178.604 176.117 -0.069 0.000 1.100 295 I CA 1.601 62.861 61.300 -0.067 0.000 1.374 295 I CB -1.301 36.668 38.000 -0.052 0.000 1.057 295 I HN 0.474 nan 8.210 nan 0.000 0.413 296 E N 0.638 120.729 120.200 -0.182 0.000 2.077 296 E HA -0.166 4.085 4.350 -0.164 0.000 0.193 296 E C 2.317 178.955 176.600 0.063 0.000 0.989 296 E CA 1.224 57.528 56.400 -0.159 0.000 0.800 296 E CB -0.390 29.108 29.700 -0.336 0.000 0.746 296 E HN 0.576 nan 8.360 nan 0.000 0.452 297 G N 1.194 109.998 108.800 0.006 0.000 2.418 297 G HA2 -0.297 3.565 3.960 -0.164 0.000 0.217 297 G HA3 -0.297 3.565 3.960 -0.164 0.000 0.217 297 G C 1.274 176.213 174.900 0.064 0.000 1.158 297 G CA 0.971 46.093 45.100 0.038 0.000 0.771 297 G HN 0.220 nan 8.290 nan 0.000 0.545 298 N N 0.014 118.752 118.700 0.064 0.000 2.142 298 N HA -0.010 4.631 4.740 -0.164 0.000 0.186 298 N C 2.177 177.748 175.510 0.103 0.000 1.023 298 N CA 0.615 53.717 53.050 0.087 0.000 0.852 298 N CB -0.112 38.437 38.487 0.103 0.000 0.998 298 N HN 0.281 nan 8.380 nan 0.000 0.424 299 I N 1.526 122.176 120.570 0.132 0.000 2.226 299 I HA -0.251 3.821 4.170 -0.164 0.000 0.245 299 I C 2.028 178.226 176.117 0.135 0.000 1.100 299 I CA 1.227 62.626 61.300 0.166 0.000 1.374 299 I CB -0.111 38.058 38.000 0.282 0.000 1.057 299 I HN 0.089 nan 8.210 nan 0.000 0.413 300 K N 0.207 120.694 120.400 0.145 0.000 2.147 300 K HA -0.198 4.023 4.320 -0.164 0.000 0.205 300 K C 2.030 178.661 176.600 0.051 0.000 1.049 300 K CA 1.158 57.495 56.287 0.083 0.000 0.936 300 K CB -0.185 32.368 32.500 0.089 0.000 0.722 300 K HN 0.134 nan 8.250 nan 0.000 0.446 301 L N 0.649 121.908 121.223 0.060 0.000 2.056 301 L HA -0.136 4.105 4.340 -0.164 0.000 0.207 301 L C 1.988 178.883 176.870 0.040 0.000 1.078 301 L CA 1.385 56.254 54.840 0.048 0.000 0.749 301 L CB -0.232 41.861 42.059 0.056 0.000 0.901 301 L HN -0.104 nan 8.230 nan 0.000 0.433 302 V N -0.249 119.694 119.914 0.049 0.000 2.295 302 V HA -0.319 3.702 4.120 -0.164 0.000 0.246 302 V C 2.459 178.559 176.094 0.010 0.000 1.049 302 V CA 2.213 64.534 62.300 0.037 0.000 1.024 302 V CB -0.472 31.383 31.823 0.053 0.000 0.648 302 V HN 0.385 nan 8.190 nan 0.000 0.447 303 I N -0.195 120.380 120.570 0.008 0.000 2.142 303 I HA -0.281 3.790 4.170 -0.164 0.000 0.240 303 I C 2.600 178.703 176.117 -0.023 0.000 1.078 303 I CA 2.022 63.310 61.300 -0.020 0.000 1.343 303 I CB -0.439 37.542 38.000 -0.031 0.000 1.046 303 I HN 0.272 nan 8.210 nan 0.000 0.405 304 K N 1.109 121.503 120.400 -0.010 0.000 2.009 304 K HA -0.220 4.002 4.320 -0.164 0.000 0.210 304 K C 1.985 178.581 176.600 -0.007 0.000 1.049 304 K CA 1.794 58.076 56.287 -0.009 0.000 0.929 304 K CB -0.032 32.468 32.500 0.001 0.000 0.714 304 K HN 0.347 nan 8.250 nan 0.000 0.440 305 E N 0.518 120.719 120.200 0.002 0.000 2.072 305 E HA -0.127 4.125 4.350 -0.164 0.000 0.190 305 E C 2.203 178.802 176.600 -0.002 0.000 0.982 305 E CA 0.930 57.334 56.400 0.007 0.000 0.803 305 E CB -0.022 29.691 29.700 0.020 0.000 0.755 305 E HN 0.316 nan 8.360 nan 0.000 0.453 306 L N 1.021 122.234 121.223 -0.017 0.000 2.093 306 L HA -0.153 4.088 4.340 -0.164 0.000 0.208 306 L C 2.274 179.113 176.870 -0.052 0.000 1.085 306 L CA 1.162 55.976 54.840 -0.043 0.000 0.755 306 L CB -0.383 41.625 42.059 -0.084 0.000 0.904 306 L HN 0.139 nan 8.230 nan 0.000 0.435 307 E N 0.103 120.273 120.200 -0.050 0.000 2.152 307 E HA -0.135 4.117 4.350 -0.164 0.000 0.192 307 E C 2.232 178.810 176.600 -0.037 0.000 0.983 307 E CA 0.981 57.348 56.400 -0.054 0.000 0.818 307 E CB 0.025 29.693 29.700 -0.054 0.000 0.758 307 E HN 0.475 nan 8.360 nan 0.000 0.467 308 A N 1.248 124.055 122.820 -0.023 0.000 1.903 308 A HA -0.059 4.162 4.320 -0.164 0.000 0.213 308 A C 1.728 179.310 177.584 -0.004 0.000 1.185 308 A CA 0.969 52.998 52.037 -0.013 0.000 0.628 308 A CB 0.095 19.091 19.000 -0.007 0.000 0.830 308 A HN -0.031 nan 8.150 nan 0.000 0.446 309 K N -0.872 119.531 120.400 0.006 0.000 2.414 309 K HA 0.274 4.495 4.320 -0.164 0.000 0.204 309 K C -0.656 175.972 176.600 0.047 0.000 1.026 309 K CA 0.141 56.443 56.287 0.024 0.000 1.108 309 K CB 0.845 33.363 32.500 0.030 0.000 0.855 309 K HN 0.273 nan 8.250 nan 0.000 0.517 310 T N -0.552 114.023 114.554 0.035 0.000 2.821 310 T HA 0.216 4.468 4.350 -0.164 0.000 0.306 310 T C -0.604 174.111 174.700 0.025 0.000 1.313 310 T CA -0.718 61.429 62.100 0.078 0.000 1.012 310 T CB 1.380 70.278 68.868 0.049 0.000 1.298 310 T HN -0.237 nan 8.240 nan 0.000 0.502 311 K N 1.151 121.591 120.400 0.066 0.000 2.372 311 K HA 0.355 4.576 4.320 -0.164 0.000 0.200 311 K C 0.380 176.892 176.600 -0.147 0.000 1.022 311 K CA -0.045 56.171 56.287 -0.119 0.000 1.125 311 K CB -0.086 32.194 32.500 -0.367 0.000 0.855 311 K HN 0.528 nan 8.250 nan 0.000 0.524 312 I N 2.164 122.649 120.570 -0.142 0.000 2.556 312 I HA -0.070 4.001 4.170 -0.164 0.000 0.284 312 I C 0.358 176.281 176.117 -0.323 0.000 1.114 312 I CA 0.099 61.148 61.300 -0.418 0.000 1.418 312 I CB 0.417 37.984 38.000 -0.722 0.000 1.394 312 I HN -0.292 nan 8.210 nan 0.000 0.552 313 K N 5.457 125.653 120.400 -0.341 0.000 2.248 313 K HA 0.374 4.595 4.320 -0.164 0.000 0.281 313 K C -0.471 175.998 176.600 -0.218 0.000 1.054 313 K CA -0.610 55.535 56.287 -0.237 0.000 0.903 313 K CB 1.390 33.766 32.500 -0.206 0.000 1.077 313 K HN 0.385 nan 8.250 nan 0.000 0.474 314 V N 4.288 124.114 119.914 -0.146 0.000 2.364 314 V HA 0.323 4.345 4.120 -0.164 0.000 0.272 314 V C 0.323 176.386 176.094 -0.052 0.000 1.036 314 V CA -0.606 61.637 62.300 -0.095 0.000 0.880 314 V CB 1.190 32.968 31.823 -0.075 0.000 0.991 314 V HN 0.867 nan 8.190 nan 0.000 0.460 315 M N 4.767 124.365 119.600 -0.004 0.000 2.156 315 M HA 0.302 4.684 4.480 -0.164 0.000 0.345 315 M C 0.351 176.651 176.300 -0.001 0.000 1.398 315 M CA -0.131 55.165 55.300 -0.006 0.000 1.148 315 M CB 0.303 32.923 32.600 0.033 0.000 1.663 315 M HN 0.801 nan 8.290 nan 0.000 0.464 316 E N 7.394 127.571 120.200 -0.038 0.000 2.299 316 E HA 0.228 4.480 4.350 -0.164 0.000 0.272 316 E C -2.319 174.287 176.600 0.011 0.000 1.043 316 E CA -1.708 54.675 56.400 -0.028 0.000 0.895 316 E CB 0.542 30.169 29.700 -0.122 0.000 1.011 316 E HN 0.420 nan 8.360 nan 0.000 0.432 317 P HA 0.003 nan 4.420 nan 0.000 0.268 317 P C -0.351 177.041 177.300 0.154 0.000 1.204 317 P CA 0.232 63.379 63.100 0.079 0.000 0.768 317 P CB 0.682 32.437 31.700 0.091 0.000 0.842 318 E N 0.917 121.154 120.200 0.060 0.000 2.299 318 E HA 0.128 4.380 4.350 -0.164 0.000 0.193 318 E C 0.988 177.636 176.600 0.079 0.000 0.998 318 E CA 0.289 56.751 56.400 0.105 0.000 0.851 318 E CB 0.179 29.882 29.700 0.004 0.000 0.795 318 E HN 0.630 nan 8.360 nan 0.000 0.492 319 G N 0.270 109.072 108.800 0.004 0.000 2.550 319 G HA2 0.402 4.263 3.960 -0.164 0.000 0.293 319 G HA3 0.402 4.263 3.960 -0.164 0.000 0.293 319 G C -0.674 174.170 174.900 -0.095 0.000 1.402 319 G CA -0.152 44.923 45.100 -0.042 0.000 0.784 319 G HN 0.122 nan 8.290 nan 0.000 0.482 320 T N -3.447 111.042 114.554 -0.108 0.000 0.541 320 T HA -0.172 4.080 4.350 -0.164 0.000 0.774 320 T C 0.206 174.857 174.700 -0.081 0.000 0.992 320 T CA 1.351 63.334 62.100 -0.194 0.000 4.077 320 T CB -1.164 67.419 68.868 -0.475 0.000 2.303 320 T HN 2.290 nan 8.240 nan 0.000 0.398 321 Y N 0.353 120.667 120.300 0.024 0.000 2.708 321 Y HA 0.755 5.194 4.550 -0.186 0.000 0.287 321 Y C 0.207 176.136 175.900 0.049 0.000 1.145 321 Y CA -1.512 56.612 58.100 0.041 0.000 1.249 321 Y CB -0.145 38.363 38.460 0.079 0.000 1.152 321 Y HN 0.664 nan 8.280 nan 0.000 0.532 322 L N 1.423 122.670 121.223 0.040 0.000 2.356 322 L HA 0.679 4.921 4.340 -0.164 0.000 0.277 322 L C -0.855 176.064 176.870 0.082 0.000 0.996 322 L CA -1.247 53.634 54.840 0.068 0.000 0.822 322 L CB 2.379 44.401 42.059 -0.062 0.000 1.256 322 L HN -0.143 nan 8.230 nan 0.000 0.413 323 V N 1.614 121.620 119.914 0.153 0.000 2.417 323 V HA 0.258 4.280 4.120 -0.164 0.000 0.291 323 V C -0.623 175.638 176.094 0.279 0.000 1.024 323 V CA -0.500 61.905 62.300 0.174 0.000 0.861 323 V CB 1.898 33.806 31.823 0.142 0.000 0.985 323 V HN 0.737 nan 8.190 nan 0.000 0.436 324 W N 6.816 128.130 121.300 0.024 0.000 2.358 324 W HA 0.569 5.130 4.660 -0.166 0.000 0.307 324 W C -1.343 175.269 176.519 0.154 0.000 1.203 324 W CA -0.685 56.712 57.345 0.086 0.000 1.279 324 W CB 0.967 30.440 29.460 0.020 0.000 1.264 324 W HN 0.444 nan 8.180 nan 0.000 0.474 325 L N 5.893 127.104 121.223 -0.021 0.000 2.322 325 L HA 0.203 4.445 4.340 -0.164 0.000 0.281 325 L C -0.126 176.477 176.870 -0.446 0.000 1.014 325 L CA -0.633 54.109 54.840 -0.164 0.000 0.815 325 L CB 1.595 43.641 42.059 -0.023 0.000 1.247 325 L HN 0.297 nan 8.230 nan 0.000 0.421 326 D N 2.484 122.477 120.400 -0.679 0.000 2.412 326 D HA 0.212 4.754 4.640 -0.164 0.000 0.224 326 D C -0.127 175.768 176.300 -0.675 0.000 1.093 326 D CA -0.151 53.171 54.000 -1.130 0.000 0.850 326 D CB 0.737 40.976 40.800 -0.935 0.000 1.046 326 D HN 0.256 nan 8.370 nan 0.000 0.507 327 F N 1.791 121.428 119.950 -0.520 0.000 2.645 327 F HA 0.096 4.524 4.527 -0.166 0.000 0.300 327 F C 2.258 178.027 175.800 -0.052 0.000 1.115 327 F CA -0.318 57.577 58.000 -0.175 0.000 1.355 327 F CB 0.379 39.253 39.000 -0.209 0.000 1.026 327 F HN 0.270 nan 8.300 nan 0.000 0.536 328 S N 0.648 116.270 115.700 -0.130 0.000 2.387 328 S HA -0.294 4.078 4.470 -0.164 0.000 0.230 328 S C 2.473 176.924 174.600 -0.248 0.000 1.035 328 S CA 1.359 59.390 58.200 -0.282 0.000 1.014 328 S CB -0.338 62.667 63.200 -0.324 0.000 0.836 328 S HN 0.498 nan 8.310 nan 0.000 0.466 329 A N 0.032 122.722 122.820 -0.217 0.000 2.024 329 A HA -0.106 4.115 4.320 -0.164 0.000 0.220 329 A C 1.636 179.019 177.584 -0.334 0.000 1.164 329 A CA 1.312 53.151 52.037 -0.330 0.000 0.643 329 A CB -0.708 18.006 19.000 -0.477 0.000 0.806 329 A HN 0.643 nan 8.150 nan 0.000 0.451 330 Y N -1.739 118.572 120.300 0.019 0.000 2.482 330 Y HA 0.381 4.833 4.550 -0.164 0.000 0.270 330 Y C 1.716 177.667 175.900 0.085 0.000 1.152 330 Y CA 0.230 58.397 58.100 0.111 0.000 1.292 330 Y CB -0.076 38.568 38.460 0.306 0.000 1.070 330 Y HN 0.426 nan 8.280 nan 0.000 0.528 331 A N 0.584 123.475 122.820 0.118 0.000 2.816 331 A HA -0.266 3.956 4.320 -0.164 0.000 0.270 331 A C 0.109 177.877 177.584 0.307 0.000 1.413 331 A CA 0.847 52.928 52.037 0.073 0.000 0.866 331 A CB -2.608 16.403 19.000 0.017 0.000 1.032 331 A HN 0.433 nan 8.150 nan 0.000 0.642 332 I N 0.382 121.178 120.570 0.376 0.000 2.297 332 I HA 0.483 4.555 4.170 -0.164 0.000 0.291 332 I C 0.881 177.159 176.117 0.267 0.000 1.033 332 I CA 0.163 61.636 61.300 0.287 0.000 1.253 332 I CB 1.367 39.496 38.000 0.215 0.000 1.396 332 I HN 0.491 nan 8.210 nan 0.000 0.476 333 A N 6.853 129.735 122.820 0.104 0.000 2.332 333 A HA 0.366 4.588 4.320 -0.164 0.000 0.258 333 A C 0.162 177.641 177.584 -0.174 0.000 1.087 333 A CA -0.516 51.358 52.037 -0.271 0.000 0.802 333 A CB 0.451 19.229 19.000 -0.369 0.000 1.042 333 A HN 0.643 nan 8.150 nan 0.000 0.489 334 Q N 0.756 120.421 119.800 -0.226 0.000 2.392 334 Q HA 0.172 4.414 4.340 -0.164 0.000 0.262 334 Q C -1.645 174.276 176.000 -0.131 0.000 1.003 334 Q CA -1.205 54.499 55.803 -0.166 0.000 0.888 334 Q CB 0.438 29.079 28.738 -0.162 0.000 1.260 334 Q HN 0.550 nan 8.270 nan 0.000 0.435 335 P HA 0.031 nan 4.420 nan 0.000 0.255 335 P C 0.373 177.608 177.300 -0.109 0.000 1.248 335 P CA 0.375 63.401 63.100 -0.123 0.000 0.807 335 P CB 0.664 32.306 31.700 -0.097 0.000 1.150 336 Q N -0.121 119.629 119.800 -0.084 0.000 2.170 336 Q HA -0.117 4.125 4.340 -0.164 0.000 0.203 336 Q C 1.999 177.959 176.000 -0.067 0.000 0.976 336 Q CA 0.965 56.731 55.803 -0.061 0.000 0.858 336 Q CB -1.108 27.612 28.738 -0.030 0.000 0.907 336 Q HN 0.187 nan 8.270 nan 0.000 0.433 337 L N -0.327 120.840 121.223 -0.094 0.000 1.994 337 L HA -0.157 4.084 4.340 -0.164 0.000 0.208 337 L C 1.929 178.678 176.870 -0.201 0.000 1.071 337 L CA 1.965 56.720 54.840 -0.142 0.000 0.745 337 L CB -0.935 40.992 42.059 -0.219 0.000 0.892 337 L HN 0.053 nan 8.230 nan 0.000 0.431 338 S N -0.618 114.954 115.700 -0.212 0.000 2.402 338 S HA -0.147 4.225 4.470 -0.164 0.000 0.229 338 S C 1.720 176.227 174.600 -0.154 0.000 1.021 338 S CA 1.220 59.294 58.200 -0.210 0.000 0.974 338 S CB -0.279 62.793 63.200 -0.213 0.000 0.800 338 S HN 0.562 nan 8.310 nan 0.000 0.484 339 E N 1.014 121.139 120.200 -0.124 0.000 2.072 339 E HA -0.166 4.086 4.350 -0.164 0.000 0.191 339 E C 2.055 178.612 176.600 -0.071 0.000 0.985 339 E CA 0.922 57.265 56.400 -0.096 0.000 0.801 339 E CB -0.080 29.572 29.700 -0.079 0.000 0.750 339 E HN 0.384 nan 8.360 nan 0.000 0.452 340 K N 1.048 121.416 120.400 -0.053 0.000 2.057 340 K HA -0.133 4.088 4.320 -0.164 0.000 0.207 340 K C 2.076 178.679 176.600 0.006 0.000 1.049 340 K CA 0.812 57.083 56.287 -0.028 0.000 0.931 340 K CB -0.002 32.500 32.500 0.005 0.000 0.714 340 K HN 0.038 nan 8.250 nan 0.000 0.440 341 L N 0.747 121.977 121.223 0.012 0.000 2.046 341 L HA -0.204 4.037 4.340 -0.164 0.000 0.208 341 L C 2.879 179.740 176.870 -0.014 0.000 1.077 341 L CA 1.620 56.477 54.840 0.027 0.000 0.747 341 L CB -0.408 41.591 42.059 -0.101 0.000 0.896 341 L HN 0.393 nan 8.230 nan 0.000 0.432 342 Q N 0.330 120.093 119.800 -0.062 0.000 2.020 342 Q HA -0.188 4.054 4.340 -0.164 0.000 0.198 342 Q C 1.864 177.837 176.000 -0.044 0.000 0.974 342 Q CA 1.994 57.755 55.803 -0.069 0.000 0.829 342 Q CB -0.013 28.657 28.738 -0.113 0.000 0.894 342 Q HN 0.560 nan 8.270 nan 0.000 0.433 343 N N -0.650 118.022 118.700 -0.047 0.000 2.171 343 N HA -0.112 4.530 4.740 -0.164 0.000 0.184 343 N C 1.515 177.006 175.510 -0.032 0.000 1.021 343 N CA 1.248 54.275 53.050 -0.039 0.000 0.854 343 N CB 0.125 38.585 38.487 -0.044 0.000 0.994 343 N HN 0.312 nan 8.380 nan 0.000 0.426 344 E N 0.537 120.715 120.200 -0.037 0.000 2.110 344 E HA 0.127 4.378 4.350 -0.164 0.000 0.193 344 E C 1.819 178.406 176.600 -0.022 0.000 0.950 344 E CA 0.363 56.736 56.400 -0.046 0.000 0.840 344 E CB 0.051 29.695 29.700 -0.093 0.000 0.809 344 E HN 0.259 nan 8.360 nan 0.000 0.465 345 A N 1.111 123.935 122.820 0.007 0.000 2.067 345 A HA -0.071 4.151 4.320 -0.164 0.000 0.217 345 A C 0.510 178.117 177.584 0.038 0.000 1.156 345 A CA 0.476 52.540 52.037 0.044 0.000 0.683 345 A CB -0.017 19.054 19.000 0.118 0.000 0.808 345 A HN 0.033 nan 8.150 nan 0.000 0.455 346 K N -1.550 118.862 120.400 0.019 0.000 3.117 346 K HA -0.125 4.097 4.320 -0.164 0.000 0.269 346 K C -0.677 175.941 176.600 0.029 0.000 1.098 346 K CA 0.950 57.249 56.287 0.021 0.000 0.785 346 K CB -2.867 29.653 32.500 0.033 0.000 1.242 346 K HN 0.398 nan 8.250 nan 0.000 0.491 347 V N 0.367 120.291 119.914 0.017 0.000 2.638 347 V HA 0.395 4.417 4.120 -0.164 0.000 0.306 347 V C 0.272 176.348 176.094 -0.030 0.000 1.052 347 V CA -1.109 61.199 62.300 0.014 0.000 0.885 347 V CB 2.513 34.363 31.823 0.045 0.000 0.999 347 V HN -0.009 nan 8.190 nan 0.000 0.424 348 V N 6.196 126.078 119.914 -0.055 0.000 2.364 348 V HA 0.487 4.508 4.120 -0.164 0.000 0.272 348 V C -0.269 175.819 176.094 -0.009 0.000 1.036 348 V CA -0.283 61.944 62.300 -0.121 0.000 0.880 348 V CB 1.083 32.737 31.823 -0.282 0.000 0.991 348 V HN 0.579 nan 8.190 nan 0.000 0.460 349 L N 4.087 125.297 121.223 -0.022 0.000 2.322 349 L HA 0.505 4.747 4.340 -0.164 0.000 0.269 349 L C 0.539 177.477 176.870 0.114 0.000 1.012 349 L CA -0.397 54.498 54.840 0.091 0.000 0.815 349 L CB 1.339 43.419 42.059 0.034 0.000 1.295 349 L HN 0.491 nan 8.230 nan 0.000 0.438 350 N N 1.069 119.942 118.700 0.288 0.000 2.458 350 N HA -0.058 4.583 4.740 -0.164 0.000 0.258 350 N C -0.701 174.911 175.510 0.171 0.000 1.219 350 N CA -0.076 53.174 53.050 0.334 0.000 0.902 350 N CB 0.589 39.442 38.487 0.610 0.000 1.076 350 N HN 0.548 nan 8.380 nan 0.000 0.455 351 D N 1.541 121.893 120.400 -0.080 0.000 2.363 351 D HA 0.041 4.583 4.640 -0.164 0.000 0.263 351 D C 1.247 177.513 176.300 -0.057 0.000 1.258 351 D CA -0.094 53.728 54.000 -0.296 0.000 0.907 351 D CB 0.514 40.805 40.800 -0.847 0.000 1.107 351 D HN 0.647 nan 8.370 nan 0.000 0.495 352 G N 3.288 112.199 108.800 0.184 0.000 2.448 352 G HA2 -0.209 3.652 3.960 -0.164 0.000 0.219 352 G HA3 -0.209 3.652 3.960 -0.164 0.000 0.219 352 G C 1.376 176.590 174.900 0.524 0.000 1.127 352 G CA 0.779 46.230 45.100 0.584 0.000 0.766 352 G HN 0.615 nan 8.290 nan 0.000 0.552 353 A N 0.243 123.153 122.820 0.151 0.000 2.067 353 A HA 0.016 4.238 4.320 -0.164 0.000 0.219 353 A C 1.898 179.562 177.584 0.132 0.000 1.158 353 A CA 1.329 53.438 52.037 0.120 0.000 0.661 353 A CB -0.650 18.354 19.000 0.007 0.000 0.801 353 A HN 0.610 nan 8.150 nan 0.000 0.452 354 H N -2.186 116.835 119.070 -0.080 0.000 2.456 354 H HA -0.109 4.348 4.556 -0.165 0.000 0.296 354 H C 1.151 176.312 175.328 -0.278 0.000 1.079 354 H CA 1.258 57.088 56.048 -0.365 0.000 1.322 354 H CB -0.119 29.256 29.762 -0.645 0.000 1.388 354 H HN 0.629 nan 8.280 nan 0.000 0.538 355 F N 0.062 120.150 119.950 0.230 0.000 2.743 355 F HA 0.241 4.670 4.527 -0.163 0.000 0.297 355 F C 1.397 177.267 175.800 0.116 0.000 1.131 355 F CA 0.599 58.686 58.000 0.144 0.000 1.426 355 F CB 0.785 39.806 39.000 0.035 0.000 1.116 355 F HN 0.158 nan 8.300 nan 0.000 0.583 356 G N -0.970 108.000 108.800 0.283 0.000 2.347 356 G HA2 0.020 3.881 3.960 -0.164 0.000 0.321 356 G HA3 0.020 3.881 3.960 -0.164 0.000 0.321 356 G C 0.209 175.220 174.900 0.185 0.000 1.412 356 G CA -0.603 44.615 45.100 0.196 0.000 0.990 356 G HN -0.291 nan 8.290 nan 0.000 0.637 357 K N -0.276 120.205 120.400 0.135 0.000 2.152 357 K HA -0.067 4.154 4.320 -0.164 0.000 0.206 357 K C 2.267 178.962 176.600 0.159 0.000 1.048 357 K CA 2.438 58.799 56.287 0.123 0.000 0.933 357 K CB -0.444 32.114 32.500 0.095 0.000 0.721 357 K HN 0.662 nan 8.250 nan 0.000 0.447 358 E N -0.251 120.051 120.200 0.169 0.000 2.265 358 E HA -0.047 4.204 4.350 -0.164 0.000 0.196 358 E C 1.888 178.634 176.600 0.244 0.000 0.996 358 E CA 1.132 57.647 56.400 0.192 0.000 0.832 358 E CB -0.289 29.496 29.700 0.140 0.000 0.756 358 E HN 0.535 nan 8.360 nan 0.000 0.491 359 G N 0.077 109.065 108.800 0.314 0.000 3.284 359 G HA2 -0.129 3.733 3.960 -0.164 0.000 0.236 359 G HA3 -0.129 3.733 3.960 -0.164 0.000 0.236 359 G C 1.262 176.373 174.900 0.351 0.000 1.158 359 G CA -0.127 45.234 45.100 0.435 0.000 0.774 359 G HN 0.075 nan 8.290 nan 0.000 0.545 360 K N 0.165 120.697 120.400 0.220 0.000 2.089 360 K HA -0.147 4.074 4.320 -0.164 0.000 0.210 360 K C 1.274 177.735 176.600 -0.232 0.000 1.048 360 K CA 1.178 57.425 56.287 -0.066 0.000 0.926 360 K CB -0.547 31.830 32.500 -0.206 0.000 0.714 360 K HN 0.578 nan 8.250 nan 0.000 0.448 361 Y N -1.254 119.175 120.300 0.216 0.000 2.658 361 Y HA 0.424 4.875 4.550 -0.165 0.000 0.276 361 Y C 0.068 175.899 175.900 -0.116 0.000 1.167 361 Y CA -0.958 57.169 58.100 0.045 0.000 1.230 361 Y CB 0.083 38.541 38.460 -0.004 0.000 1.144 361 Y HN 0.039 nan 8.280 nan 0.000 0.529 362 F N 0.117 120.007 119.950 -0.100 0.000 2.523 362 F HA 0.789 5.216 4.527 -0.166 0.000 0.329 362 F C 0.243 175.832 175.800 -0.352 0.000 1.061 362 F CA -1.211 56.544 58.000 -0.408 0.000 0.967 362 F CB 1.432 39.732 39.000 -1.168 0.000 1.218 362 F HN -0.144 nan 8.300 nan 0.000 0.480 363 A N 1.893 124.619 122.820 -0.156 0.000 2.539 363 A HA 0.770 4.992 4.320 -0.164 0.000 0.296 363 A C -1.362 176.303 177.584 0.136 0.000 1.073 363 A CA -0.834 51.191 52.037 -0.021 0.000 0.700 363 A CB 1.919 20.817 19.000 -0.170 0.000 1.296 363 A HN 0.778 nan 8.150 nan 0.000 0.405 364 R N 0.921 121.619 120.500 0.329 0.000 2.387 364 R HA 0.596 4.838 4.340 -0.164 0.000 0.314 364 R C -1.843 174.626 176.300 0.281 0.000 0.958 364 R CA -0.645 55.695 56.100 0.400 0.000 0.846 364 R CB 1.235 31.814 30.300 0.465 0.000 1.147 364 R HN 0.658 nan 8.270 nan 0.000 0.447 365 L N 4.494 125.857 121.223 0.235 0.000 2.287 365 L HA 0.379 4.621 4.340 -0.164 0.000 0.287 365 L C -0.878 176.108 176.870 0.192 0.000 1.022 365 L CA -0.432 54.521 54.840 0.189 0.000 0.814 365 L CB 1.359 43.510 42.059 0.153 0.000 1.217 365 L HN 0.528 nan 8.230 nan 0.000 0.420 366 N N 3.874 122.688 118.700 0.189 0.000 2.406 366 N HA 0.130 4.771 4.740 -0.164 0.000 0.251 366 N C 0.317 175.918 175.510 0.153 0.000 1.069 366 N CA -0.161 53.018 53.050 0.214 0.000 0.947 366 N CB 1.431 40.028 38.487 0.183 0.000 1.111 366 N HN 0.538 nan 8.380 nan 0.000 0.497 367 V N 1.486 121.510 119.914 0.182 0.000 3.342 367 V HA 0.471 4.493 4.120 -0.164 0.000 0.322 367 V C 0.840 176.971 176.094 0.061 0.000 1.370 367 V CA -0.238 62.134 62.300 0.119 0.000 1.170 367 V CB -0.562 31.344 31.823 0.138 0.000 1.101 367 V HN 0.599 nan 8.190 nan 0.000 0.442 368 A N 0.706 123.475 122.820 -0.084 0.000 3.037 368 A HA 0.638 4.859 4.320 -0.164 0.000 0.272 368 A C 0.389 177.580 177.584 -0.656 0.000 1.723 368 A CA 0.665 52.513 52.037 -0.316 0.000 1.413 368 A CB -0.759 17.668 19.000 -0.955 0.000 1.112 368 A HN 0.662 nan 8.150 nan 0.000 0.606 369 T N 0.603 114.825 114.554 -0.553 0.000 2.830 369 T HA 0.526 4.777 4.350 -0.164 0.000 0.322 369 T C -3.283 171.371 174.700 -0.077 0.000 1.501 369 T CA -1.143 60.601 62.100 -0.594 0.000 1.036 369 T CB 1.400 70.164 68.868 -0.175 0.000 1.379 369 T HN 0.081 nan 8.240 nan 0.000 0.493 370 P HA 0.190 nan 4.420 nan 0.000 0.268 370 P C 0.512 177.934 177.300 0.204 0.000 1.208 370 P CA -0.071 63.230 63.100 0.336 0.000 0.777 370 P CB 0.475 32.328 31.700 0.255 0.000 0.875 371 K N 2.546 123.062 120.400 0.193 0.000 2.074 371 K HA -0.265 3.956 4.320 -0.164 0.000 0.209 371 K C 1.385 178.048 176.600 0.105 0.000 1.048 371 K CA 1.774 58.138 56.287 0.129 0.000 0.926 371 K CB -0.266 32.295 32.500 0.101 0.000 0.713 371 K HN 0.321 nan 8.250 nan 0.000 0.444 372 N N -0.070 118.693 118.700 0.104 0.000 2.223 372 N HA -0.103 4.539 4.740 -0.164 0.000 0.185 372 N C 1.518 177.080 175.510 0.087 0.000 1.016 372 N CA 1.532 54.633 53.050 0.086 0.000 0.863 372 N CB -0.412 38.122 38.487 0.078 0.000 0.983 372 N HN 0.245 nan 8.380 nan 0.000 0.429 373 T N 0.457 115.070 114.554 0.099 0.000 2.812 373 T HA 0.010 4.261 4.350 -0.164 0.000 0.264 373 T C 2.144 176.905 174.700 0.101 0.000 1.042 373 T CA 0.525 62.688 62.100 0.105 0.000 1.140 373 T CB -0.137 68.801 68.868 0.117 0.000 0.870 373 T HN -0.047 nan 8.240 nan 0.000 0.445 374 V N 1.771 121.743 119.914 0.097 0.000 2.332 374 V HA -0.205 3.816 4.120 -0.164 0.000 0.248 374 V C 2.655 178.798 176.094 0.082 0.000 1.055 374 V CA 1.804 64.158 62.300 0.090 0.000 1.038 374 V CB -0.695 31.183 31.823 0.092 0.000 0.651 374 V HN 0.368 nan 8.190 nan 0.000 0.450 375 Q N 0.704 120.551 119.800 0.078 0.000 2.084 375 Q HA -0.249 3.992 4.340 -0.164 0.000 0.202 375 Q C 2.086 178.126 176.000 0.067 0.000 0.978 375 Q CA 2.338 58.181 55.803 0.067 0.000 0.844 375 Q CB -0.427 28.348 28.738 0.062 0.000 0.898 375 Q HN 0.667 nan 8.270 nan 0.000 0.426 376 E N -0.305 119.938 120.200 0.073 0.000 2.077 376 E HA -0.118 4.133 4.350 -0.164 0.000 0.193 376 E C 1.723 178.369 176.600 0.077 0.000 0.989 376 E CA 1.628 58.072 56.400 0.073 0.000 0.800 376 E CB -0.649 29.099 29.700 0.079 0.000 0.746 376 E HN 0.410 nan 8.360 nan 0.000 0.452 377 A N 0.517 123.388 122.820 0.085 0.000 1.902 377 A HA -0.134 4.087 4.320 -0.164 0.000 0.217 377 A C 2.354 179.988 177.584 0.082 0.000 1.181 377 A CA 1.522 53.611 52.037 0.086 0.000 0.623 377 A CB -0.775 18.278 19.000 0.089 0.000 0.818 377 A HN 0.351 nan 8.150 nan 0.000 0.443 378 L N -0.552 120.717 121.223 0.075 0.000 2.017 378 L HA -0.164 4.078 4.340 -0.164 0.000 0.208 378 L C 2.884 179.797 176.870 0.070 0.000 1.073 378 L CA 1.501 56.383 54.840 0.069 0.000 0.745 378 L CB -0.495 41.598 42.059 0.058 0.000 0.894 378 L HN 0.328 nan 8.230 nan 0.000 0.432 379 S N -0.404 115.335 115.700 0.064 0.000 2.370 379 S HA -0.173 4.199 4.470 -0.164 0.000 0.226 379 S C 2.026 176.666 174.600 0.065 0.000 1.033 379 S CA 1.207 59.442 58.200 0.059 0.000 1.011 379 S CB -0.231 62.999 63.200 0.051 0.000 0.852 379 S HN 0.360 nan 8.310 nan 0.000 0.457 380 R N 0.574 121.116 120.500 0.071 0.000 2.073 380 R HA 0.026 4.267 4.340 -0.164 0.000 0.234 380 R C 2.244 178.606 176.300 0.104 0.000 1.134 380 R CA 1.355 57.499 56.100 0.074 0.000 0.952 380 R CB -0.532 29.811 30.300 0.072 0.000 0.850 380 R HN 0.393 nan 8.270 nan 0.000 0.433 381 I N 0.711 121.361 120.570 0.133 0.000 2.179 381 I HA -0.286 3.786 4.170 -0.164 0.000 0.242 381 I C 2.276 178.538 176.117 0.242 0.000 1.088 381 I CA 1.407 62.840 61.300 0.221 0.000 1.357 381 I CB -0.251 37.849 38.000 0.168 0.000 1.051 381 I HN 0.124 nan 8.210 nan 0.000 0.409 382 I N 0.621 121.278 120.570 0.144 0.000 2.286 382 I HA -0.287 3.784 4.170 -0.164 0.000 0.248 382 I C 2.720 178.893 176.117 0.093 0.000 1.115 382 I CA 1.642 63.014 61.300 0.120 0.000 1.392 382 I CB -0.388 37.659 38.000 0.078 0.000 1.065 382 I HN 0.317 nan 8.210 nan 0.000 0.418 383 S N -0.035 115.706 115.700 0.068 0.000 2.442 383 S HA -0.084 4.288 4.470 -0.164 0.000 0.236 383 S C 1.730 176.324 174.600 -0.010 0.000 1.007 383 S CA 1.113 59.331 58.200 0.030 0.000 0.965 383 S CB -0.393 62.821 63.200 0.024 0.000 0.773 383 S HN 0.276 nan 8.310 nan 0.000 0.504 384 V N -0.684 119.218 119.914 -0.020 0.000 2.908 384 V HA 0.386 4.407 4.120 -0.164 0.000 0.240 384 V C 0.639 176.505 176.094 -0.380 0.000 1.117 384 V CA 0.422 62.592 62.300 -0.217 0.000 1.133 384 V CB -0.375 31.268 31.823 -0.298 0.000 0.857 384 V HN 0.406 nan 8.190 nan 0.000 0.478 385 F N 0.000 119.909 119.950 -0.068 0.000 2.286 385 F HA 0.000 4.429 4.527 -0.163 0.000 0.279 385 F CA 0.000 57.915 58.000 -0.142 0.000 1.383 385 F CB 0.000 38.768 39.000 -0.387 0.000 1.145 385 F HN 0.000 nan 8.300 nan 0.000 0.574