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 1ahh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFNSDNLRLD GKCAIITGAG AGIGKEIAIT FATAGASVVV SDINADAANH DATA SEQUENCE VVDEIQQLGG QAFACRCDIT SEQELSALAD FAISKLGKVD ILVNNAGGGG DATA SEQUENCE PKPFDMPMAD FRRAYELNVF SFFHLSQLVA PEMEKNGGGV ILTITSMAAE DATA SEQUENCE NKNINMTSYA SSKAAASHLV RNMAFDLGEK NIRVNGIAPG AILTDALKSV DATA SEQUENCE ITPEIEQKML QHTPIRRLGQ PQDIANAALF LCSPAASWVS GQILTVSGGG DATA SEQUENCE VQE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.351 55.300 0.086 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 F N 2.779 122.735 119.950 0.011 0.000 2.595 2 F HA 0.455 4.986 4.527 0.007 0.000 0.359 2 F C -0.233 175.574 175.800 0.011 0.000 1.147 2 F CA 0.953 58.962 58.000 0.015 0.000 1.341 2 F CB 0.403 39.411 39.000 0.013 0.000 1.104 2 F HN 0.757 nan 8.300 nan 0.000 0.603 3 N N 2.792 120.996 118.700 -0.825 0.000 2.747 3 N HA 0.062 4.806 4.740 0.007 0.000 0.262 3 N C 0.215 175.249 175.510 -0.794 0.000 1.261 3 N CA 0.259 52.913 53.050 -0.660 0.000 0.809 3 N CB 0.999 39.317 38.487 -0.280 0.000 1.450 3 N HN 0.613 nan 8.380 nan 0.000 0.560 4 S N 1.384 116.497 115.700 -0.978 0.000 2.392 4 S HA -0.192 4.283 4.470 0.007 0.000 0.232 4 S C 1.013 175.469 174.600 -0.239 0.000 1.041 4 S CA 1.277 59.167 58.200 -0.517 0.000 1.026 4 S CB -0.085 62.991 63.200 -0.208 0.000 0.845 4 S HN 0.525 nan 8.310 nan 0.000 0.465 5 D N 1.667 121.945 120.400 -0.203 0.000 2.310 5 D HA -0.010 4.634 4.640 0.007 0.000 0.212 5 D C 1.503 177.731 176.300 -0.120 0.000 0.965 5 D CA 0.613 54.537 54.000 -0.127 0.000 0.879 5 D CB -0.545 40.193 40.800 -0.103 0.000 0.921 5 D HN 0.644 nan 8.370 nan 0.000 0.510 6 N N -0.061 118.551 118.700 -0.146 0.000 2.457 6 N HA -0.044 4.701 4.740 0.007 0.000 0.180 6 N C 0.886 176.344 175.510 -0.087 0.000 1.050 6 N CA -0.045 52.938 53.050 -0.112 0.000 0.906 6 N CB 0.365 38.786 38.487 -0.109 0.000 0.968 6 N HN -0.005 nan 8.380 nan 0.000 0.445 7 L N 0.814 121.992 121.223 -0.075 0.000 2.628 7 L HA 0.239 4.583 4.340 0.007 0.000 0.229 7 L C 0.421 177.265 176.870 -0.043 0.000 1.137 7 L CA 0.617 55.447 54.840 -0.017 0.000 0.909 7 L CB -0.563 41.528 42.059 0.054 0.000 1.137 7 L HN 0.052 nan 8.230 nan 0.000 0.470 8 R N -0.907 119.547 120.500 -0.078 0.000 2.892 8 R HA 0.441 4.785 4.340 0.007 0.000 0.265 8 R C -0.428 175.796 176.300 -0.127 0.000 1.025 8 R CA -0.969 55.076 56.100 -0.090 0.000 0.982 8 R CB 1.875 32.137 30.300 -0.064 0.000 1.185 8 R HN -0.211 nan 8.270 nan 0.000 0.484 9 L N 1.773 122.906 121.223 -0.150 0.000 3.073 9 L HA 0.202 4.547 4.340 0.007 0.000 0.242 9 L C -0.616 176.196 176.870 -0.097 0.000 1.317 9 L CA 0.153 54.893 54.840 -0.166 0.000 1.081 9 L CB -0.378 41.513 42.059 -0.280 0.000 1.456 9 L HN 0.408 nan 8.230 nan 0.000 0.525 10 D N 1.114 121.471 120.400 -0.072 0.000 2.412 10 D HA 0.275 4.919 4.640 0.007 0.000 0.257 10 D C 1.305 177.582 176.300 -0.038 0.000 1.217 10 D CA 1.164 55.137 54.000 -0.045 0.000 0.897 10 D CB 1.080 41.856 40.800 -0.040 0.000 1.132 10 D HN 0.504 nan 8.370 nan 0.000 0.493 11 G N 2.376 111.162 108.800 -0.023 0.000 2.159 11 G HA2 -0.245 3.719 3.960 0.007 0.000 0.256 11 G HA3 -0.245 3.719 3.960 0.007 0.000 0.256 11 G C 0.371 175.260 174.900 -0.018 0.000 0.977 11 G CA -0.021 45.068 45.100 -0.018 0.000 0.652 11 G HN 0.378 nan 8.290 nan 0.000 0.531 12 K N -0.196 120.190 120.400 -0.023 0.000 2.118 12 K HA 0.654 4.979 4.320 0.007 0.000 0.267 12 K C 0.014 176.621 176.600 0.012 0.000 0.991 12 K CA -0.524 55.751 56.287 -0.020 0.000 0.916 12 K CB 1.518 33.987 32.500 -0.052 0.000 1.041 12 K HN 0.198 nan 8.250 nan 0.000 0.455 13 C N 1.663 120.975 119.300 0.019 0.000 2.319 13 C HA 0.732 5.196 4.460 0.007 0.000 0.323 13 C C 0.140 175.171 174.990 0.068 0.000 1.277 13 C CA -0.923 58.119 59.018 0.040 0.000 1.517 13 C CB 0.452 28.195 27.740 0.005 0.000 2.206 13 C HN 0.755 nan 8.230 nan 0.000 0.486 14 A N 3.908 126.799 122.820 0.119 0.000 2.365 14 A HA 0.885 5.209 4.320 0.007 0.000 0.318 14 A C -0.797 176.863 177.584 0.126 0.000 1.091 14 A CA -0.432 51.699 52.037 0.156 0.000 0.763 14 A CB 0.663 19.847 19.000 0.307 0.000 1.248 14 A HN 0.836 nan 8.150 nan 0.000 0.442 15 I N 2.251 122.881 120.570 0.099 0.000 2.359 15 I HA 0.388 4.563 4.170 0.007 0.000 0.294 15 I C -0.802 175.343 176.117 0.047 0.000 0.987 15 I CA -0.287 61.061 61.300 0.079 0.000 1.225 15 I CB 1.400 39.440 38.000 0.067 0.000 1.366 15 I HN 0.478 nan 8.210 nan 0.000 0.466 16 I N 5.177 125.762 120.570 0.025 0.000 2.448 16 I HA 0.194 4.368 4.170 0.007 0.000 0.281 16 I C -0.029 176.077 176.117 -0.018 0.000 1.027 16 I CA -0.379 60.902 61.300 -0.032 0.000 1.111 16 I CB 1.661 39.603 38.000 -0.096 0.000 1.236 16 I HN 0.434 nan 8.210 nan 0.000 0.452 17 T N 4.302 118.846 114.554 -0.016 0.000 2.870 17 T HA 0.276 4.630 4.350 0.007 0.000 0.300 17 T C 1.021 175.709 174.700 -0.020 0.000 0.989 17 T CA 0.954 63.051 62.100 -0.005 0.000 1.139 17 T CB 0.769 69.643 68.868 0.010 0.000 0.920 17 T HN 1.040 nan 8.240 nan 0.000 0.537 18 G N 2.740 111.533 108.800 -0.011 0.000 2.323 18 G HA2 -0.150 3.814 3.960 0.007 0.000 0.292 18 G HA3 -0.150 3.814 3.960 0.007 0.000 0.292 18 G C 0.589 175.475 174.900 -0.024 0.000 1.040 18 G CA 0.124 45.215 45.100 -0.015 0.000 0.942 18 G HN 1.061 nan 8.290 nan 0.000 0.506 19 A N -0.514 122.292 122.820 -0.023 0.000 2.379 19 A HA 0.619 4.943 4.320 0.007 0.000 0.236 19 A C 2.219 179.794 177.584 -0.016 0.000 1.272 19 A CA 1.438 53.456 52.037 -0.032 0.000 0.886 19 A CB 0.019 18.993 19.000 -0.043 0.000 0.962 19 A HN 1.440 nan 8.150 nan 0.000 0.504 20 G N -0.919 107.879 108.800 -0.003 0.000 2.572 20 G HA2 0.395 4.359 3.960 0.007 0.000 0.216 20 G HA3 0.395 4.359 3.960 0.007 0.000 0.216 20 G C 0.502 175.417 174.900 0.025 0.000 1.133 20 G CA 1.031 46.140 45.100 0.014 0.000 0.791 20 G HN 1.078 nan 8.290 nan 0.000 0.538 21 A N -2.629 120.197 122.820 0.009 0.000 2.586 21 A HA 0.757 5.082 4.320 0.007 0.000 0.290 21 A C 0.644 178.226 177.584 -0.002 0.000 1.086 21 A CA 0.258 52.303 52.037 0.013 0.000 0.665 21 A CB 0.268 19.276 19.000 0.013 0.000 1.279 21 A HN 1.850 nan 8.150 nan 0.000 0.423 22 G N -0.344 108.456 108.800 0.000 0.000 2.564 22 G HA2 -0.186 3.779 3.960 0.007 0.000 0.273 22 G HA3 -0.186 3.779 3.960 0.007 0.000 0.273 22 G C 0.991 175.882 174.900 -0.015 0.000 1.242 22 G CA 0.490 45.586 45.100 -0.007 0.000 0.951 22 G HN 1.450 nan 8.290 nan 0.000 0.564 23 I N 1.489 122.047 120.570 -0.020 0.000 2.185 23 I HA -0.213 3.962 4.170 0.007 0.000 0.246 23 I C 3.087 179.173 176.117 -0.051 0.000 1.088 23 I CA 2.202 63.485 61.300 -0.029 0.000 1.347 23 I CB -0.745 37.237 38.000 -0.029 0.000 1.041 23 I HN 0.703 nan 8.210 nan 0.000 0.415 24 G N 0.320 109.088 108.800 -0.054 0.000 2.442 24 G HA2 -0.283 3.682 3.960 0.007 0.000 0.219 24 G HA3 -0.283 3.682 3.960 0.007 0.000 0.219 24 G C 1.734 176.588 174.900 -0.076 0.000 1.141 24 G CA 0.695 45.750 45.100 -0.075 0.000 0.763 24 G HN 0.319 nan 8.290 nan 0.000 0.554 25 K N -0.126 120.247 120.400 -0.045 0.000 2.057 25 K HA -0.058 4.266 4.320 0.007 0.000 0.206 25 K C 2.390 178.964 176.600 -0.044 0.000 1.050 25 K CA 0.950 57.216 56.287 -0.036 0.000 0.935 25 K CB -0.034 32.462 32.500 -0.008 0.000 0.715 25 K HN 0.102 nan 8.250 nan 0.000 0.439 26 E N 0.852 121.029 120.200 -0.039 0.000 2.106 26 E HA -0.130 4.224 4.350 0.007 0.000 0.192 26 E C 1.959 178.528 176.600 -0.052 0.000 0.984 26 E CA 0.828 57.212 56.400 -0.027 0.000 0.806 26 E CB -0.069 29.624 29.700 -0.011 0.000 0.750 26 E HN 0.367 nan 8.360 nan 0.000 0.458 27 I N 0.719 121.212 120.570 -0.127 0.000 2.179 27 I HA -0.282 3.892 4.170 0.007 0.000 0.242 27 I C 2.469 178.383 176.117 -0.338 0.000 1.088 27 I CA 1.062 62.186 61.300 -0.293 0.000 1.357 27 I CB -0.375 37.364 38.000 -0.435 0.000 1.051 27 I HN 0.008 nan 8.210 nan 0.000 0.409 28 A N 1.323 124.013 122.820 -0.217 0.000 1.851 28 A HA -0.218 4.106 4.320 0.007 0.000 0.216 28 A C 2.304 179.892 177.584 0.007 0.000 1.195 28 A CA 1.802 53.776 52.037 -0.105 0.000 0.622 28 A CB -0.963 18.000 19.000 -0.062 0.000 0.831 28 A HN 0.366 nan 8.150 nan 0.000 0.444 29 I N -0.739 119.831 120.570 -0.001 0.000 2.142 29 I HA -0.239 3.935 4.170 0.007 0.000 0.240 29 I C 2.612 178.778 176.117 0.082 0.000 1.078 29 I CA 1.870 63.186 61.300 0.027 0.000 1.343 29 I CB -0.810 37.191 38.000 0.002 0.000 1.046 29 I HN 0.260 nan 8.210 nan 0.000 0.405 30 T N 0.815 115.430 114.554 0.102 0.000 2.803 30 T HA -0.171 4.183 4.350 0.007 0.000 0.269 30 T C 1.627 176.505 174.700 0.296 0.000 1.052 30 T CA 1.446 63.649 62.100 0.171 0.000 1.136 30 T CB -0.260 68.717 68.868 0.181 0.000 0.864 30 T HN 0.103 nan 8.240 nan 0.000 0.467 31 F N 1.345 121.306 119.950 0.018 0.000 2.163 31 F HA 0.232 4.763 4.527 0.007 0.000 0.297 31 F C 2.570 178.381 175.800 0.018 0.000 1.094 31 F CA -0.008 58.003 58.000 0.019 0.000 1.290 31 F CB -1.204 37.809 39.000 0.021 0.000 1.017 31 F HN 0.131 nan 8.300 nan 0.000 0.483 32 A N -0.911 122.037 122.820 0.214 0.000 1.930 32 A HA -0.149 4.176 4.320 0.007 0.000 0.217 32 A C 2.175 179.802 177.584 0.071 0.000 1.175 32 A CA 2.079 54.184 52.037 0.114 0.000 0.627 32 A CB -1.258 17.790 19.000 0.080 0.000 0.815 32 A HN 0.311 nan 8.150 nan 0.000 0.443 33 T N -0.223 114.376 114.554 0.074 0.000 3.072 33 T HA 0.196 4.550 4.350 0.007 0.000 0.266 33 T C 1.460 176.182 174.700 0.038 0.000 1.127 33 T CA 1.033 63.163 62.100 0.050 0.000 1.107 33 T CB -0.122 68.777 68.868 0.052 0.000 0.910 33 T HN 0.522 nan 8.240 nan 0.000 0.513 34 A N 0.006 122.846 122.820 0.034 0.000 2.465 34 A HA 0.629 4.954 4.320 0.007 0.000 0.255 34 A C 1.649 179.216 177.584 -0.028 0.000 1.274 34 A CA 0.384 52.417 52.037 -0.007 0.000 0.920 34 A CB -0.210 18.765 19.000 -0.042 0.000 1.033 34 A HN 0.526 nan 8.150 nan 0.000 0.516 35 G N -1.951 106.847 108.800 -0.004 0.000 2.179 35 G HA2 0.172 4.136 3.960 0.007 0.000 0.220 35 G HA3 0.172 4.136 3.960 0.007 0.000 0.220 35 G C 0.310 175.210 174.900 -0.000 0.000 0.990 35 G CA 0.055 45.151 45.100 -0.007 0.000 0.646 35 G HN 1.583 nan 8.290 nan 0.000 0.517 36 A N 0.156 122.984 122.820 0.015 0.000 2.312 36 A HA 0.851 5.175 4.320 0.007 0.000 0.328 36 A C 0.562 178.201 177.584 0.092 0.000 1.158 36 A CA 0.439 52.499 52.037 0.039 0.000 0.821 36 A CB 1.076 20.091 19.000 0.025 0.000 1.170 36 A HN 0.950 nan 8.150 nan 0.000 0.490 37 S N 0.083 115.843 115.700 0.100 0.000 2.565 37 S HA 0.472 4.947 4.470 0.007 0.000 0.276 37 S C -0.157 174.551 174.600 0.181 0.000 1.326 37 S CA -0.337 57.957 58.200 0.157 0.000 1.045 37 S CB 0.865 64.161 63.200 0.161 0.000 0.918 37 S HN 0.582 nan 8.310 nan 0.000 0.505 38 V N 3.274 123.326 119.914 0.230 0.000 2.735 38 V HA 0.434 4.558 4.120 0.007 0.000 0.310 38 V C -0.519 175.742 176.094 0.279 0.000 1.061 38 V CA -0.726 61.701 62.300 0.213 0.000 0.913 38 V CB 2.152 34.071 31.823 0.160 0.000 1.005 38 V HN 0.632 nan 8.190 nan 0.000 0.428 39 V N 4.878 124.925 119.914 0.221 0.000 2.347 39 V HA 0.361 4.485 4.120 0.007 0.000 0.280 39 V C -0.166 176.030 176.094 0.169 0.000 1.021 39 V CA -0.507 61.953 62.300 0.266 0.000 0.847 39 V CB 1.872 33.852 31.823 0.261 0.000 0.990 39 V HN 0.622 nan 8.190 nan 0.000 0.444 40 V N 4.978 124.983 119.914 0.152 0.000 2.320 40 V HA 0.309 4.433 4.120 0.007 0.000 0.265 40 V C 0.550 176.673 176.094 0.048 0.000 1.048 40 V CA 0.061 62.404 62.300 0.072 0.000 0.865 40 V CB 1.271 33.123 31.823 0.048 0.000 1.043 40 V HN 0.865 nan 8.190 nan 0.000 0.474 41 S N 4.488 120.204 115.700 0.026 0.000 2.541 41 S HA 0.619 5.093 4.470 0.007 0.000 0.283 41 S C -0.834 173.762 174.600 -0.007 0.000 1.196 41 S CA -0.400 57.799 58.200 -0.002 0.000 1.062 41 S CB 1.098 64.300 63.200 0.003 0.000 1.009 41 S HN 0.896 nan 8.310 nan 0.000 0.502 42 D N 2.536 122.927 120.400 -0.016 0.000 2.720 42 D HA 0.163 4.808 4.640 0.007 0.000 0.239 42 D C 0.676 176.968 176.300 -0.013 0.000 1.218 42 D CA -0.462 53.532 54.000 -0.009 0.000 0.748 42 D CB 1.096 41.894 40.800 -0.003 0.000 1.387 42 D HN 0.519 nan 8.370 nan 0.000 0.438 43 I N 0.979 121.545 120.570 -0.006 0.000 2.439 43 I HA -0.081 4.093 4.170 0.007 0.000 0.251 43 I C 1.293 177.406 176.117 -0.006 0.000 1.139 43 I CA 0.623 61.919 61.300 -0.006 0.000 1.438 43 I CB -0.057 37.943 38.000 0.000 0.000 1.085 43 I HN 0.246 nan 8.210 nan 0.000 0.427 44 N N 1.636 120.334 118.700 -0.003 0.000 2.807 44 N HA 0.152 4.897 4.740 0.007 0.000 0.259 44 N C 1.216 176.728 175.510 0.003 0.000 1.149 44 N CA 0.097 53.148 53.050 0.000 0.000 1.042 44 N CB 0.747 39.235 38.487 0.003 0.000 1.367 44 N HN 0.172 nan 8.380 nan 0.000 0.516 45 A N 3.255 126.074 122.820 -0.002 0.000 1.929 45 A HA -0.282 4.042 4.320 0.007 0.000 0.221 45 A C 1.602 179.195 177.584 0.014 0.000 1.211 45 A CA 2.095 54.132 52.037 -0.001 0.000 0.657 45 A CB -0.532 18.464 19.000 -0.007 0.000 0.827 45 A HN 0.728 nan 8.150 nan 0.000 0.462 46 D N -0.445 119.965 120.400 0.016 0.000 2.149 46 D HA -0.007 4.637 4.640 0.007 0.000 0.198 46 D C 2.228 178.558 176.300 0.050 0.000 0.990 46 D CA 1.622 55.638 54.000 0.026 0.000 0.839 46 D CB -0.167 40.641 40.800 0.013 0.000 0.948 46 D HN 0.530 nan 8.370 nan 0.000 0.460 47 A N 0.896 123.742 122.820 0.043 0.000 1.855 47 A HA -0.012 4.312 4.320 0.007 0.000 0.215 47 A C 2.295 179.924 177.584 0.076 0.000 1.191 47 A CA 1.900 53.978 52.037 0.068 0.000 0.613 47 A CB -1.059 17.965 19.000 0.041 0.000 0.829 47 A HN 0.234 nan 8.150 nan 0.000 0.442 48 A N 0.286 123.130 122.820 0.040 0.000 1.892 48 A HA -0.255 4.069 4.320 0.007 0.000 0.218 48 A C 1.955 179.557 177.584 0.031 0.000 1.188 48 A CA 1.992 54.045 52.037 0.027 0.000 0.631 48 A CB -0.738 18.269 19.000 0.012 0.000 0.822 48 A HN 0.551 nan 8.150 nan 0.000 0.447 49 N N -1.234 117.492 118.700 0.043 0.000 2.223 49 N HA -0.161 4.584 4.740 0.007 0.000 0.185 49 N C 1.620 177.164 175.510 0.056 0.000 1.016 49 N CA 1.619 54.694 53.050 0.042 0.000 0.863 49 N CB -0.510 38.004 38.487 0.044 0.000 0.983 49 N HN 0.811 nan 8.380 nan 0.000 0.429 50 H N 0.895 119.963 119.070 -0.003 0.000 2.326 50 H HA 0.047 4.608 4.556 0.007 0.000 0.301 50 H C 1.896 177.220 175.328 -0.006 0.000 1.081 50 H CA 1.295 57.339 56.048 -0.005 0.000 1.334 50 H CB -0.317 29.442 29.762 -0.005 0.000 1.385 50 H HN -0.128 nan 8.280 nan 0.000 0.504 51 V N 0.031 119.821 119.914 -0.208 0.000 2.332 51 V HA -0.252 3.872 4.120 0.007 0.000 0.248 51 V C 2.698 178.683 176.094 -0.182 0.000 1.055 51 V CA 1.570 63.727 62.300 -0.239 0.000 1.038 51 V CB -0.757 31.015 31.823 -0.085 0.000 0.651 51 V HN 0.332 nan 8.190 nan 0.000 0.450 52 V N 1.886 121.737 119.914 -0.106 0.000 2.295 52 V HA -0.301 3.824 4.120 0.007 0.000 0.246 52 V C 2.406 178.433 176.094 -0.112 0.000 1.049 52 V CA 2.483 64.729 62.300 -0.089 0.000 1.024 52 V CB -0.967 30.823 31.823 -0.055 0.000 0.648 52 V HN 0.906 nan 8.190 nan 0.000 0.447 53 D N 0.127 120.466 120.400 -0.102 0.000 2.144 53 D HA -0.267 4.377 4.640 0.007 0.000 0.199 53 D C 1.981 178.216 176.300 -0.109 0.000 0.984 53 D CA 1.614 55.565 54.000 -0.082 0.000 0.834 53 D CB -0.507 40.276 40.800 -0.028 0.000 0.955 53 D HN 0.557 nan 8.370 nan 0.000 0.465 54 E N -0.075 120.006 120.200 -0.199 0.000 2.160 54 E HA -0.167 4.188 4.350 0.007 0.000 0.195 54 E C 2.013 178.544 176.600 -0.116 0.000 0.991 54 E CA 0.970 57.252 56.400 -0.197 0.000 0.810 54 E CB -0.122 29.353 29.700 -0.375 0.000 0.742 54 E HN 0.474 nan 8.360 nan 0.000 0.466 55 I N 0.353 120.858 120.570 -0.108 0.000 2.406 55 I HA -0.220 3.954 4.170 0.007 0.000 0.249 55 I C 2.339 178.420 176.117 -0.059 0.000 1.122 55 I CA 0.818 62.078 61.300 -0.067 0.000 1.431 55 I CB -0.123 37.842 38.000 -0.058 0.000 1.087 55 I HN 0.135 nan 8.210 nan 0.000 0.424 56 Q N 0.235 119.990 119.800 -0.075 0.000 2.172 56 Q HA -0.226 4.118 4.340 0.007 0.000 0.200 56 Q C 2.044 178.017 176.000 -0.045 0.000 0.964 56 Q CA 1.057 56.820 55.803 -0.067 0.000 0.855 56 Q CB -0.061 28.628 28.738 -0.083 0.000 0.918 56 Q HN 0.431 nan 8.270 nan 0.000 0.444 57 Q N 0.082 119.856 119.800 -0.042 0.000 2.439 57 Q HA -0.060 4.285 4.340 0.007 0.000 0.211 57 Q C 1.197 177.185 176.000 -0.019 0.000 0.978 57 Q CA 0.849 56.637 55.803 -0.026 0.000 0.897 57 Q CB 0.270 28.995 28.738 -0.021 0.000 0.956 57 Q HN 0.362 nan 8.270 nan 0.000 0.483 58 L N -3.121 118.089 121.223 -0.022 0.000 2.664 58 L HA 0.353 4.698 4.340 0.007 0.000 0.233 58 L C 1.160 178.023 176.870 -0.011 0.000 1.113 58 L CA 0.357 55.190 54.840 -0.012 0.000 0.896 58 L CB 0.510 42.563 42.059 -0.010 0.000 1.163 58 L HN 0.285 nan 8.230 nan 0.000 0.497 59 G N 0.260 109.049 108.800 -0.019 0.000 2.176 59 G HA2 -0.207 3.757 3.960 0.007 0.000 0.232 59 G HA3 -0.207 3.757 3.960 0.007 0.000 0.232 59 G C 0.532 175.422 174.900 -0.017 0.000 0.986 59 G CA -0.228 44.862 45.100 -0.017 0.000 0.643 59 G HN 0.491 nan 8.290 nan 0.000 0.522 60 G N -0.397 108.392 108.800 -0.018 0.000 2.562 60 G HA2 0.624 4.588 3.960 0.007 0.000 0.275 60 G HA3 0.624 4.588 3.960 0.007 0.000 0.275 60 G C 0.087 174.965 174.900 -0.038 0.000 1.196 60 G CA 0.227 45.321 45.100 -0.009 0.000 0.908 60 G HN 1.039 nan 8.290 nan 0.000 0.524 61 Q N -0.543 119.242 119.800 -0.025 0.000 2.341 61 Q HA 0.698 5.042 4.340 0.007 0.000 0.268 61 Q C -0.700 175.239 176.000 -0.101 0.000 1.013 61 Q CA -0.947 54.794 55.803 -0.104 0.000 0.798 61 Q CB 1.872 30.579 28.738 -0.050 0.000 1.253 61 Q HN 0.601 nan 8.270 nan 0.000 0.457 62 A N 3.204 125.862 122.820 -0.269 0.000 2.386 62 A HA 0.914 5.238 4.320 0.007 0.000 0.308 62 A C -1.464 175.860 177.584 -0.433 0.000 1.128 62 A CA -0.715 51.248 52.037 -0.125 0.000 0.789 62 A CB 1.188 20.163 19.000 -0.041 0.000 1.325 62 A HN 0.653 nan 8.150 nan 0.000 0.437 63 F N -0.605 119.397 119.950 0.087 0.000 2.578 63 F HA 0.672 5.204 4.527 0.007 0.000 0.311 63 F C 0.462 176.368 175.800 0.177 0.000 1.094 63 F CA -0.423 57.665 58.000 0.147 0.000 0.923 63 F CB 2.215 41.320 39.000 0.174 0.000 1.230 63 F HN 0.756 nan 8.300 nan 0.000 0.450 64 A N 1.054 124.060 122.820 0.311 0.000 2.312 64 A HA 0.772 5.096 4.320 0.007 0.000 0.328 64 A C -1.137 176.464 177.584 0.027 0.000 1.158 64 A CA -0.637 51.490 52.037 0.150 0.000 0.821 64 A CB 1.263 20.305 19.000 0.071 0.000 1.170 64 A HN 1.006 nan 8.150 nan 0.000 0.490 65 C N 2.801 122.027 119.300 -0.124 0.000 2.752 65 C HA 0.717 5.181 4.460 0.007 0.000 0.360 65 C C -0.364 174.504 174.990 -0.204 0.000 1.081 65 C CA -0.835 57.947 59.018 -0.394 0.000 1.272 65 C CB 0.668 27.988 27.740 -0.701 0.000 1.754 65 C HN 1.218 nan 8.230 nan 0.000 0.483 66 R N 3.563 123.955 120.500 -0.180 0.000 2.441 66 R HA 0.772 5.117 4.340 0.007 0.000 0.284 66 R C -0.674 175.566 176.300 -0.099 0.000 1.070 66 R CA -0.112 55.929 56.100 -0.098 0.000 1.047 66 R CB 0.594 30.853 30.300 -0.069 0.000 1.016 66 R HN 0.962 nan 8.270 nan 0.000 0.477 67 C N 3.545 122.812 119.300 -0.055 0.000 3.050 67 C HA 0.333 4.798 4.460 0.007 0.000 0.416 67 C C -1.569 173.418 174.990 -0.005 0.000 0.994 67 C CA -0.890 58.107 59.018 -0.035 0.000 1.222 67 C CB 0.965 28.682 27.740 -0.038 0.000 1.612 67 C HN 0.979 nan 8.230 nan 0.000 0.550 68 D N 4.322 124.727 120.400 0.008 0.000 2.336 68 D HA 0.238 4.883 4.640 0.007 0.000 0.249 68 D C 1.458 177.785 176.300 0.044 0.000 1.213 68 D CA -0.419 53.595 54.000 0.024 0.000 0.870 68 D CB 0.782 41.598 40.800 0.026 0.000 1.076 68 D HN 0.679 nan 8.370 nan 0.000 0.483 69 I N 1.443 122.045 120.570 0.052 0.000 2.567 69 I HA -0.152 4.023 4.170 0.007 0.000 0.257 69 I C 1.497 177.679 176.117 0.109 0.000 1.184 69 I CA 1.239 62.587 61.300 0.080 0.000 1.451 69 I CB -0.604 37.444 38.000 0.079 0.000 1.089 69 I HN 0.316 nan 8.210 nan 0.000 0.441 70 T N -2.177 112.434 114.554 0.094 0.000 3.148 70 T HA 0.080 4.434 4.350 0.007 0.000 0.253 70 T C 0.956 175.714 174.700 0.097 0.000 1.134 70 T CA 0.273 62.439 62.100 0.111 0.000 1.051 70 T CB -0.334 68.592 68.868 0.098 0.000 0.959 70 T HN 0.335 nan 8.240 nan 0.000 0.525 71 S N 0.669 116.419 115.700 0.084 0.000 2.461 71 S HA 0.274 4.748 4.470 0.007 0.000 0.322 71 S C 1.010 175.666 174.600 0.094 0.000 1.063 71 S CA -0.718 57.523 58.200 0.069 0.000 1.120 71 S CB 0.813 64.043 63.200 0.049 0.000 0.968 71 S HN 0.408 nan 8.310 nan 0.000 0.467 72 E N 3.026 123.278 120.200 0.086 0.000 2.147 72 E HA -0.314 4.041 4.350 0.007 0.000 0.199 72 E C 2.067 178.760 176.600 0.155 0.000 1.005 72 E CA 1.974 58.459 56.400 0.142 0.000 0.810 72 E CB -0.054 29.628 29.700 -0.030 0.000 0.736 72 E HN 0.962 nan 8.360 nan 0.000 0.460 73 Q N 0.733 120.584 119.800 0.085 0.000 2.124 73 Q HA -0.177 4.167 4.340 0.007 0.000 0.202 73 Q C 1.647 177.683 176.000 0.060 0.000 0.977 73 Q CA 1.300 57.144 55.803 0.068 0.000 0.850 73 Q CB -0.156 28.607 28.738 0.041 0.000 0.901 73 Q HN 0.285 nan 8.270 nan 0.000 0.429 74 E N 0.844 121.077 120.200 0.056 0.000 2.216 74 E HA -0.026 4.328 4.350 0.007 0.000 0.192 74 E C 2.173 178.798 176.600 0.041 0.000 0.988 74 E CA 0.598 57.019 56.400 0.035 0.000 0.834 74 E CB 0.056 29.771 29.700 0.024 0.000 0.772 74 E HN 0.448 nan 8.360 nan 0.000 0.479 75 L N 1.200 122.467 121.223 0.074 0.000 2.056 75 L HA -0.152 4.192 4.340 0.007 0.000 0.207 75 L C 2.775 179.653 176.870 0.014 0.000 1.078 75 L CA 1.429 56.303 54.840 0.057 0.000 0.749 75 L CB -0.518 41.605 42.059 0.107 0.000 0.901 75 L HN 0.161 nan 8.230 nan 0.000 0.433 76 S N 0.018 115.735 115.700 0.029 0.000 2.402 76 S HA -0.103 4.371 4.470 0.007 0.000 0.229 76 S C 2.145 176.762 174.600 0.027 0.000 1.021 76 S CA 0.730 58.934 58.200 0.007 0.000 0.974 76 S CB -0.351 62.872 63.200 0.038 0.000 0.800 76 S HN 0.333 nan 8.310 nan 0.000 0.484 77 A N 2.187 125.031 122.820 0.039 0.000 1.898 77 A HA 0.147 4.472 4.320 0.007 0.000 0.216 77 A C 2.245 179.872 177.584 0.071 0.000 1.181 77 A CA 1.311 53.377 52.037 0.049 0.000 0.620 77 A CB -0.925 18.092 19.000 0.028 0.000 0.819 77 A HN 0.553 nan 8.150 nan 0.000 0.442 78 L N -0.608 120.639 121.223 0.040 0.000 2.012 78 L HA -0.207 4.138 4.340 0.007 0.000 0.210 78 L C 2.800 179.744 176.870 0.123 0.000 1.073 78 L CA 1.722 56.595 54.840 0.054 0.000 0.748 78 L CB -0.419 41.655 42.059 0.025 0.000 0.891 78 L HN 0.405 nan 8.230 nan 0.000 0.431 79 A N -0.150 122.708 122.820 0.063 0.000 1.858 79 A HA -0.256 4.068 4.320 0.007 0.000 0.216 79 A C 1.863 179.476 177.584 0.048 0.000 1.190 79 A CA 1.994 54.055 52.037 0.039 0.000 0.617 79 A CB -0.788 18.203 19.000 -0.015 0.000 0.827 79 A HN 0.552 nan 8.150 nan 0.000 0.443 80 D N -1.038 119.395 120.400 0.055 0.000 2.117 80 D HA -0.143 4.501 4.640 0.007 0.000 0.197 80 D C 1.620 177.953 176.300 0.056 0.000 0.987 80 D CA 1.373 55.398 54.000 0.041 0.000 0.829 80 D CB -0.506 40.321 40.800 0.045 0.000 0.961 80 D HN 0.516 nan 8.370 nan 0.000 0.460 81 F N 1.553 121.480 119.950 -0.037 0.000 2.186 81 F HA -0.073 4.458 4.527 0.007 0.000 0.299 81 F C 2.157 177.909 175.800 -0.081 0.000 1.090 81 F CA 1.382 59.354 58.000 -0.047 0.000 1.307 81 F CB -0.058 38.928 39.000 -0.024 0.000 1.019 81 F HN -0.067 nan 8.300 nan 0.000 0.489 82 A N 0.702 123.575 122.820 0.088 0.000 1.897 82 A HA -0.073 4.251 4.320 0.007 0.000 0.215 82 A C 2.194 179.675 177.584 -0.172 0.000 1.181 82 A CA 1.705 53.715 52.037 -0.045 0.000 0.620 82 A CB -1.163 17.880 19.000 0.071 0.000 0.821 82 A HN 0.474 nan 8.150 nan 0.000 0.443 83 I N 0.820 121.323 120.570 -0.112 0.000 2.614 83 I HA -0.193 3.982 4.170 0.007 0.000 0.258 83 I C 2.657 178.670 176.117 -0.173 0.000 1.189 83 I CA 1.284 62.513 61.300 -0.118 0.000 1.462 83 I CB -0.056 37.901 38.000 -0.071 0.000 1.092 83 I HN 0.515 nan 8.210 nan 0.000 0.442 84 S N 0.319 115.876 115.700 -0.237 0.000 2.404 84 S HA -0.040 4.435 4.470 0.007 0.000 0.223 84 S C 2.021 176.387 174.600 -0.389 0.000 1.040 84 S CA 0.318 58.359 58.200 -0.265 0.000 0.957 84 S CB -0.077 62.975 63.200 -0.247 0.000 0.826 84 S HN 0.119 nan 8.310 nan 0.000 0.491 85 K N 1.434 121.457 120.400 -0.628 0.000 2.062 85 K HA 0.307 4.631 4.320 0.007 0.000 0.205 85 K C 1.889 178.022 176.600 -0.778 0.000 1.051 85 K CA 1.267 57.025 56.287 -0.883 0.000 0.941 85 K CB -0.499 31.187 32.500 -1.356 0.000 0.719 85 K HN 0.465 nan 8.250 nan 0.000 0.440 86 L N -2.285 118.622 121.223 -0.527 0.000 2.513 86 L HA 0.262 4.606 4.340 0.007 0.000 0.222 86 L C 1.397 178.161 176.870 -0.176 0.000 1.096 86 L CA 0.454 55.110 54.840 -0.305 0.000 0.857 86 L CB 0.147 42.095 42.059 -0.186 0.000 1.026 86 L HN 0.419 nan 8.230 nan 0.000 0.469 87 G N 1.029 109.724 108.800 -0.176 0.000 2.268 87 G HA2 -0.273 3.691 3.960 0.007 0.000 0.240 87 G HA3 -0.273 3.691 3.960 0.007 0.000 0.240 87 G C 0.284 175.134 174.900 -0.084 0.000 1.010 87 G CA 0.491 45.522 45.100 -0.114 0.000 0.618 87 G HN 0.497 nan 8.290 nan 0.000 0.516 88 K N -1.933 118.421 120.400 -0.077 0.000 2.672 88 K HA 0.702 5.026 4.320 0.007 0.000 0.295 88 K C -1.632 174.943 176.600 -0.041 0.000 1.042 88 K CA -0.955 55.301 56.287 -0.052 0.000 0.869 88 K CB 1.678 34.154 32.500 -0.040 0.000 1.541 88 K HN 0.508 nan 8.250 nan 0.000 0.396 89 V N 1.669 121.567 119.914 -0.026 0.000 2.482 89 V HA 0.204 4.329 4.120 0.007 0.000 0.295 89 V C -0.620 175.472 176.094 -0.002 0.000 1.026 89 V CA -0.463 61.832 62.300 -0.008 0.000 0.856 89 V CB 1.408 33.228 31.823 -0.006 0.000 1.001 89 V HN 0.892 nan 8.190 nan 0.000 0.424 90 D N 3.424 123.829 120.400 0.008 0.000 2.431 90 D HA 0.307 4.951 4.640 0.007 0.000 0.235 90 D C 0.351 176.664 176.300 0.022 0.000 0.980 90 D CA 0.968 54.971 54.000 0.005 0.000 0.912 90 D CB 1.249 42.046 40.800 -0.005 0.000 1.056 90 D HN 0.402 nan 8.370 nan 0.000 0.494 91 I N 1.457 122.057 120.570 0.051 0.000 2.569 91 I HA 0.314 4.488 4.170 0.007 0.000 0.296 91 I C -0.776 175.401 176.117 0.100 0.000 1.028 91 I CA -0.681 60.673 61.300 0.089 0.000 1.082 91 I CB 3.191 41.282 38.000 0.152 0.000 1.264 91 I HN -0.199 nan 8.210 nan 0.000 0.429 92 L N 7.021 128.301 121.223 0.095 0.000 2.372 92 L HA 0.592 4.936 4.340 0.007 0.000 0.274 92 L C -1.234 175.683 176.870 0.078 0.000 0.988 92 L CA -0.690 54.200 54.840 0.083 0.000 0.833 92 L CB 1.876 43.982 42.059 0.079 0.000 1.236 92 L HN 0.482 nan 8.230 nan 0.000 0.410 93 V N 4.829 124.768 119.914 0.043 0.000 2.326 93 V HA 0.398 4.523 4.120 0.007 0.000 0.281 93 V C -0.388 175.681 176.094 -0.041 0.000 1.015 93 V CA -0.483 61.809 62.300 -0.013 0.000 0.823 93 V CB 1.500 33.276 31.823 -0.077 0.000 1.009 93 V HN 0.878 nan 8.190 nan 0.000 0.436 94 N N 4.793 123.456 118.700 -0.062 0.000 2.739 94 N HA 0.183 4.927 4.740 0.007 0.000 0.266 94 N C 0.874 176.301 175.510 -0.139 0.000 1.168 94 N CA 0.304 53.302 53.050 -0.086 0.000 1.055 94 N CB 0.326 38.730 38.487 -0.137 0.000 1.393 94 N HN 0.912 nan 8.380 nan 0.000 0.514 95 N N 2.687 121.333 118.700 -0.091 0.000 2.278 95 N HA 0.062 4.806 4.740 0.007 0.000 0.181 95 N C 0.282 175.755 175.510 -0.062 0.000 1.023 95 N CA 0.396 53.394 53.050 -0.087 0.000 0.862 95 N CB 0.012 38.450 38.487 -0.082 0.000 1.003 95 N HN 0.412 nan 8.380 nan 0.000 0.431 96 A N -0.788 122.009 122.820 -0.037 0.000 2.555 96 A HA 0.497 4.821 4.320 0.007 0.000 0.233 96 A C 0.840 178.416 177.584 -0.015 0.000 1.060 96 A CA 0.687 52.713 52.037 -0.017 0.000 0.759 96 A CB -0.655 18.346 19.000 0.002 0.000 0.995 96 A HN 0.744 nan 8.150 nan 0.000 0.506 97 G N -0.876 107.922 108.800 -0.003 0.000 2.368 97 G HA2 0.687 4.652 3.960 0.007 0.000 0.269 97 G HA3 0.687 4.652 3.960 0.007 0.000 0.269 97 G C 0.078 174.988 174.900 0.018 0.000 1.291 97 G CA 0.645 45.748 45.100 0.006 0.000 0.903 97 G HN 2.600 nan 8.290 nan 0.000 0.483 98 G N -1.989 106.843 108.800 0.055 0.000 2.249 98 G HA2 0.653 4.617 3.960 0.007 0.000 0.089 98 G HA3 0.653 4.617 3.960 0.007 0.000 0.089 98 G C 1.138 176.074 174.900 0.061 0.000 1.206 98 G CA 1.588 46.716 45.100 0.047 0.000 1.190 98 G HN 3.056 nan 8.290 nan 0.000 0.454 99 G N -1.603 107.156 108.800 -0.067 0.000 2.631 99 G HA2 0.595 4.560 3.960 0.007 0.000 0.504 99 G HA3 0.595 4.560 3.960 0.007 0.000 0.504 99 G C 0.480 175.175 174.900 -0.341 0.000 1.306 99 G CA 0.828 45.878 45.100 -0.084 0.000 0.897 99 G HN 2.702 nan 8.290 nan 0.000 0.520 100 G N -1.059 107.568 108.800 -0.290 0.000 2.606 100 G HA2 0.906 4.871 3.960 0.007 0.000 0.300 100 G HA3 0.906 4.871 3.960 0.007 0.000 0.300 100 G C -3.132 171.666 174.900 -0.170 0.000 1.360 100 G CA 0.140 45.006 45.100 -0.390 0.000 0.783 100 G HN 0.947 nan 8.290 nan 0.000 0.484 101 P HA 0.274 nan 4.420 nan 0.000 0.268 101 P C -1.011 176.305 177.300 0.026 0.000 1.205 101 P CA 0.373 63.475 63.100 0.002 0.000 0.771 101 P CB 1.048 32.749 31.700 0.001 0.000 0.858 102 K N 2.608 123.054 120.400 0.077 0.000 2.532 102 K HA 0.443 4.767 4.320 0.007 0.000 0.265 102 K C -2.681 173.992 176.600 0.122 0.000 0.948 102 K CA -2.036 54.305 56.287 0.089 0.000 0.842 102 K CB 2.609 35.173 32.500 0.107 0.000 1.392 102 K HN 0.328 nan 8.250 nan 0.000 0.436 103 P HA 0.014 nan 4.420 nan 0.000 0.274 103 P C 0.362 177.778 177.300 0.194 0.000 1.237 103 P CA -0.330 62.852 63.100 0.136 0.000 0.793 103 P CB 0.497 32.254 31.700 0.095 0.000 0.977 104 F N 2.422 122.402 119.950 0.050 0.000 2.202 104 F HA -0.186 4.345 4.527 0.007 0.000 0.301 104 F C 1.026 176.842 175.800 0.027 0.000 1.082 104 F CA 1.957 59.983 58.000 0.043 0.000 1.313 104 F CB -0.719 38.295 39.000 0.024 0.000 1.024 104 F HN 0.240 nan 8.300 nan 0.000 0.495 105 D N 0.359 120.728 120.400 -0.052 0.000 2.561 105 D HA 0.067 4.711 4.640 0.007 0.000 0.232 105 D C 0.562 176.807 176.300 -0.090 0.000 1.198 105 D CA -0.263 53.630 54.000 -0.178 0.000 0.826 105 D CB -1.386 39.360 40.800 -0.091 0.000 0.992 105 D HN 0.420 nan 8.370 nan 0.000 0.490 106 M N -1.094 118.481 119.600 -0.041 0.000 2.240 106 M HA 0.345 4.830 4.480 0.007 0.000 0.317 106 M C -2.105 174.185 176.300 -0.017 0.000 1.087 106 M CA -1.247 54.059 55.300 0.010 0.000 1.176 106 M CB -0.086 32.560 32.600 0.077 0.000 1.439 106 M HN -0.237 nan 8.290 nan 0.000 0.452 107 P HA 0.081 nan 4.420 nan 0.000 0.272 107 P C 0.321 177.636 177.300 0.025 0.000 1.240 107 P CA -0.363 62.734 63.100 -0.004 0.000 0.791 107 P CB 0.542 32.248 31.700 0.009 0.000 0.978 108 M N 0.784 120.387 119.600 0.005 0.000 2.213 108 M HA -0.137 4.347 4.480 0.007 0.000 0.263 108 M C 2.048 178.421 176.300 0.121 0.000 1.062 108 M CA 1.775 57.102 55.300 0.045 0.000 1.105 108 M CB -1.899 30.698 32.600 -0.005 0.000 1.385 108 M HN 0.477 nan 8.290 nan 0.000 0.417 109 A N 0.524 123.393 122.820 0.081 0.000 1.917 109 A HA -0.220 4.105 4.320 0.007 0.000 0.219 109 A C 1.827 179.482 177.584 0.117 0.000 1.182 109 A CA 2.269 54.359 52.037 0.088 0.000 0.633 109 A CB -0.835 18.199 19.000 0.057 0.000 0.819 109 A HN 0.397 nan 8.150 nan 0.000 0.448 110 D N -1.520 118.951 120.400 0.118 0.000 2.144 110 D HA -0.105 4.539 4.640 0.007 0.000 0.199 110 D C 1.548 177.955 176.300 0.177 0.000 0.984 110 D CA 1.055 55.129 54.000 0.124 0.000 0.834 110 D CB -0.353 40.512 40.800 0.109 0.000 0.955 110 D HN 0.477 nan 8.370 nan 0.000 0.465 111 F N 1.580 121.576 119.950 0.077 0.000 2.084 111 F HA -0.075 4.456 4.527 0.007 0.000 0.296 111 F C 2.244 178.155 175.800 0.185 0.000 1.111 111 F CA 1.312 59.386 58.000 0.122 0.000 1.224 111 F CB 0.055 39.090 39.000 0.059 0.000 0.991 111 F HN -0.194 nan 8.300 nan 0.000 0.471 112 R N -0.146 120.528 120.500 0.290 0.000 2.127 112 R HA -0.222 4.123 4.340 0.007 0.000 0.238 112 R C 2.271 178.707 176.300 0.227 0.000 1.134 112 R CA 1.574 57.810 56.100 0.228 0.000 0.975 112 R CB -0.603 29.811 30.300 0.190 0.000 0.865 112 R HN 0.258 nan 8.270 nan 0.000 0.447 113 R N 1.382 121.980 120.500 0.163 0.000 2.081 113 R HA -0.108 4.236 4.340 0.007 0.000 0.235 113 R C 2.174 178.530 176.300 0.093 0.000 1.131 113 R CA 1.698 57.874 56.100 0.127 0.000 0.960 113 R CB -0.483 29.870 30.300 0.088 0.000 0.856 113 R HN 0.201 nan 8.270 nan 0.000 0.436 114 A N -0.379 122.467 122.820 0.044 0.000 1.978 114 A HA -0.182 4.143 4.320 0.007 0.000 0.220 114 A C 1.892 179.363 177.584 -0.188 0.000 1.170 114 A CA 1.477 53.472 52.037 -0.071 0.000 0.636 114 A CB -0.811 18.092 19.000 -0.162 0.000 0.810 114 A HN 0.553 nan 8.150 nan 0.000 0.448 115 Y N 0.039 120.227 120.300 -0.187 0.000 2.314 115 Y HA -0.081 4.473 4.550 0.007 0.000 0.293 115 Y C 2.521 178.254 175.900 -0.279 0.000 1.129 115 Y CA 1.268 59.157 58.100 -0.350 0.000 1.201 115 Y CB -0.041 38.168 38.460 -0.418 0.000 0.999 115 Y HN 0.281 nan 8.280 nan 0.000 0.541 116 E N 0.168 120.480 120.200 0.187 0.000 2.077 116 E HA -0.153 4.201 4.350 0.007 0.000 0.193 116 E C 2.242 178.938 176.600 0.160 0.000 0.989 116 E CA 1.022 57.599 56.400 0.295 0.000 0.800 116 E CB -0.444 29.402 29.700 0.243 0.000 0.746 116 E HN 0.466 nan 8.360 nan 0.000 0.452 117 L N 0.996 122.263 121.223 0.072 0.000 2.034 117 L HA -0.110 4.234 4.340 0.007 0.000 0.203 117 L C 2.041 178.923 176.870 0.020 0.000 1.074 117 L CA 0.946 55.815 54.840 0.048 0.000 0.748 117 L CB -0.398 41.676 42.059 0.025 0.000 0.905 117 L HN 0.041 nan 8.230 nan 0.000 0.439 118 N N -0.770 117.892 118.700 -0.065 0.000 2.354 118 N HA -0.063 4.681 4.740 0.007 0.000 0.179 118 N C 1.529 177.008 175.510 -0.052 0.000 1.021 118 N CA 1.059 54.050 53.050 -0.099 0.000 0.887 118 N CB 0.351 38.710 38.487 -0.212 0.000 0.974 118 N HN 0.177 nan 8.380 nan 0.000 0.437 119 V N -0.440 119.392 119.914 -0.137 0.000 2.950 119 V HA 0.099 4.223 4.120 0.007 0.000 0.231 119 V C 1.607 177.729 176.094 0.046 0.000 1.205 119 V CA 0.312 62.547 62.300 -0.107 0.000 1.239 119 V CB -0.477 31.089 31.823 -0.428 0.000 1.050 119 V HN -0.093 nan 8.190 nan 0.000 0.498 120 F N 2.470 122.535 119.950 0.191 0.000 2.102 120 F HA -0.148 4.383 4.527 0.007 0.000 0.298 120 F C 2.896 178.842 175.800 0.244 0.000 1.105 120 F CA 1.547 59.666 58.000 0.198 0.000 1.239 120 F CB -1.443 37.644 39.000 0.144 0.000 0.991 120 F HN 0.263 nan 8.300 nan 0.000 0.474 121 S N 0.616 116.551 115.700 0.391 0.000 2.359 121 S HA -0.277 4.197 4.470 0.007 0.000 0.224 121 S C 2.041 176.839 174.600 0.331 0.000 1.035 121 S CA 1.166 59.557 58.200 0.318 0.000 1.018 121 S CB -1.612 61.727 63.200 0.233 0.000 0.876 121 S HN 0.292 nan 8.310 nan 0.000 0.448 122 F N 2.340 122.385 119.950 0.158 0.000 2.091 122 F HA -0.065 4.467 4.527 0.007 0.000 0.299 122 F C 1.926 177.825 175.800 0.165 0.000 1.103 122 F CA 1.043 59.116 58.000 0.122 0.000 1.228 122 F CB -1.167 37.886 39.000 0.089 0.000 0.984 122 F HN 0.266 nan 8.300 nan 0.000 0.477 123 F N 0.126 119.968 119.950 -0.180 0.000 2.206 123 F HA -0.105 4.426 4.527 0.006 0.000 0.298 123 F C 2.698 178.492 175.800 -0.010 0.000 1.090 123 F CA 2.025 59.873 58.000 -0.253 0.000 1.323 123 F CB -0.830 38.115 39.000 -0.092 0.000 1.028 123 F HN 0.147 nan 8.300 nan 0.000 0.492 124 H N -0.163 118.944 119.070 0.063 0.000 2.357 124 H HA -0.121 4.440 4.556 0.007 0.000 0.301 124 H C 2.058 177.331 175.328 -0.092 0.000 1.082 124 H CA 2.045 58.082 56.048 -0.019 0.000 1.342 124 H CB -0.593 29.228 29.762 0.099 0.000 1.389 124 H HN 0.303 nan 8.280 nan 0.000 0.511 125 L N -0.052 121.125 121.223 -0.078 0.000 2.079 125 L HA -0.138 4.207 4.340 0.007 0.000 0.210 125 L C 2.308 179.092 176.870 -0.144 0.000 1.081 125 L CA 1.797 56.571 54.840 -0.110 0.000 0.752 125 L CB -0.838 41.246 42.059 0.043 0.000 0.896 125 L HN 0.202 nan 8.230 nan 0.000 0.433 126 S N -0.973 114.619 115.700 -0.180 0.000 2.382 126 S HA -0.207 4.267 4.470 0.007 0.000 0.228 126 S C 1.824 176.260 174.600 -0.274 0.000 1.027 126 S CA 1.209 59.285 58.200 -0.207 0.000 0.991 126 S CB -0.256 62.763 63.200 -0.302 0.000 0.823 126 S HN 0.565 nan 8.310 nan 0.000 0.469 127 Q N 0.047 119.605 119.800 -0.403 0.000 2.170 127 Q HA -0.079 4.265 4.340 0.007 0.000 0.203 127 Q C 1.852 177.713 176.000 -0.231 0.000 0.976 127 Q CA 0.951 56.550 55.803 -0.340 0.000 0.858 127 Q CB -0.240 28.292 28.738 -0.344 0.000 0.907 127 Q HN 0.342 nan 8.270 nan 0.000 0.433 128 L N -0.430 120.635 121.223 -0.264 0.000 2.072 128 L HA -0.124 4.220 4.340 0.007 0.000 0.205 128 L C 2.337 179.134 176.870 -0.121 0.000 1.079 128 L CA 1.254 55.973 54.840 -0.201 0.000 0.752 128 L CB -0.839 41.069 42.059 -0.252 0.000 0.906 128 L HN 0.183 nan 8.230 nan 0.000 0.436 129 V N -3.554 116.296 119.914 -0.106 0.000 2.649 129 V HA 0.055 4.180 4.120 0.007 0.000 0.248 129 V C 2.507 178.566 176.094 -0.058 0.000 1.054 129 V CA 0.921 63.184 62.300 -0.063 0.000 1.073 129 V CB -1.322 30.480 31.823 -0.035 0.000 0.699 129 V HN 0.238 nan 8.190 nan 0.000 0.463 130 A N 1.534 124.308 122.820 -0.077 0.000 1.915 130 A HA -0.159 4.165 4.320 0.007 0.000 0.220 130 A C 0.759 178.313 177.584 -0.050 0.000 1.198 130 A CA 2.658 54.656 52.037 -0.065 0.000 0.647 130 A CB -2.120 16.826 19.000 -0.090 0.000 0.825 130 A HN 0.616 nan 8.150 nan 0.000 0.456 131 P HA -0.129 nan 4.420 nan 0.000 0.217 131 P C 1.540 178.820 177.300 -0.033 0.000 1.150 131 P CA 1.194 64.270 63.100 -0.039 0.000 0.832 131 P CB 0.039 31.715 31.700 -0.041 0.000 0.787 132 E N -0.583 119.596 120.200 -0.035 0.000 2.047 132 E HA -0.109 4.245 4.350 0.007 0.000 0.191 132 E C 1.928 178.512 176.600 -0.026 0.000 0.987 132 E CA 1.263 57.645 56.400 -0.031 0.000 0.799 132 E CB -0.575 29.106 29.700 -0.032 0.000 0.752 132 E HN 0.238 nan 8.360 nan 0.000 0.449 133 M N 0.020 119.606 119.600 -0.025 0.000 2.117 133 M HA -0.148 4.336 4.480 0.007 0.000 0.262 133 M C 2.273 178.561 176.300 -0.019 0.000 1.065 133 M CA 1.450 56.738 55.300 -0.019 0.000 1.114 133 M CB -0.615 31.976 32.600 -0.016 0.000 1.361 133 M HN 0.045 nan 8.290 nan 0.000 0.408 134 E N 1.097 121.284 120.200 -0.021 0.000 2.204 134 E HA -0.182 4.172 4.350 0.007 0.000 0.195 134 E C 1.978 178.568 176.600 -0.017 0.000 0.990 134 E CA 1.037 57.427 56.400 -0.017 0.000 0.821 134 E CB 0.121 29.811 29.700 -0.018 0.000 0.750 134 E HN 0.423 nan 8.360 nan 0.000 0.477 135 K N 0.071 120.460 120.400 -0.019 0.000 2.097 135 K HA -0.062 4.263 4.320 0.007 0.000 0.205 135 K C 1.339 177.928 176.600 -0.018 0.000 1.050 135 K CA 1.121 57.397 56.287 -0.018 0.000 0.938 135 K CB 0.148 32.635 32.500 -0.021 0.000 0.718 135 K HN 0.104 nan 8.250 nan 0.000 0.442 136 N N -0.395 118.294 118.700 -0.019 0.000 2.398 136 N HA 0.011 4.756 4.740 0.007 0.000 0.188 136 N C 0.647 176.146 175.510 -0.018 0.000 1.122 136 N CA 0.980 54.019 53.050 -0.019 0.000 0.866 136 N CB 1.055 39.529 38.487 -0.021 0.000 0.970 136 N HN 0.374 nan 8.380 nan 0.000 0.462 137 G N -0.540 108.251 108.800 -0.016 0.000 2.132 137 G HA2 -0.068 3.897 3.960 0.007 0.000 0.234 137 G HA3 -0.068 3.897 3.960 0.007 0.000 0.234 137 G C 0.331 175.223 174.900 -0.013 0.000 0.989 137 G CA 0.197 45.289 45.100 -0.014 0.000 0.676 137 G HN 0.789 nan 8.290 nan 0.000 0.522 138 G N -2.454 106.337 108.800 -0.015 0.000 2.352 138 G HA2 0.732 4.696 3.960 0.007 0.000 0.302 138 G HA3 0.732 4.696 3.960 0.007 0.000 0.302 138 G C 0.022 174.913 174.900 -0.014 0.000 1.370 138 G CA 1.081 46.172 45.100 -0.014 0.000 0.918 138 G HN 2.334 nan 8.290 nan 0.000 0.610 139 G N -2.283 106.509 108.800 -0.013 0.000 2.342 139 G HA2 0.710 4.675 3.960 0.007 0.000 0.297 139 G HA3 0.710 4.675 3.960 0.007 0.000 0.297 139 G C -1.862 173.035 174.900 -0.004 0.000 1.313 139 G CA 0.443 45.538 45.100 -0.008 0.000 0.830 139 G HN 1.727 nan 8.290 nan 0.000 0.506 140 V N 0.250 120.170 119.914 0.010 0.000 2.733 140 V HA 0.614 4.738 4.120 0.007 0.000 0.306 140 V C -0.547 175.576 176.094 0.049 0.000 1.084 140 V CA -0.533 61.778 62.300 0.019 0.000 0.905 140 V CB 1.774 33.602 31.823 0.009 0.000 1.010 140 V HN 0.735 nan 8.190 nan 0.000 0.424 141 I N 4.990 125.597 120.570 0.061 0.000 2.474 141 I HA 0.543 4.718 4.170 0.007 0.000 0.294 141 I C -1.047 175.123 176.117 0.088 0.000 1.005 141 I CA -0.712 60.647 61.300 0.098 0.000 1.113 141 I CB 1.992 40.078 38.000 0.143 0.000 1.289 141 I HN 0.347 nan 8.210 nan 0.000 0.436 142 L N 6.042 127.304 121.223 0.065 0.000 2.438 142 L HA 0.606 4.951 4.340 0.007 0.000 0.270 142 L C -1.102 175.715 176.870 -0.087 0.000 0.972 142 L CA -0.079 54.769 54.840 0.014 0.000 0.831 142 L CB 2.142 44.229 42.059 0.046 0.000 1.273 142 L HN 0.625 nan 8.230 nan 0.000 0.405 143 T N 4.122 118.558 114.554 -0.195 0.000 2.885 143 T HA 0.577 4.931 4.350 0.007 0.000 0.285 143 T C -0.122 174.430 174.700 -0.246 0.000 1.019 143 T CA -0.689 61.174 62.100 -0.395 0.000 1.010 143 T CB 2.241 70.594 68.868 -0.858 0.000 1.022 143 T HN 0.322 nan 8.240 nan 0.000 0.466 144 I N 4.006 124.444 120.570 -0.219 0.000 2.297 144 I HA 0.254 4.429 4.170 0.007 0.000 0.291 144 I C 1.503 177.533 176.117 -0.144 0.000 1.033 144 I CA -0.382 60.836 61.300 -0.135 0.000 1.253 144 I CB 0.273 38.216 38.000 -0.096 0.000 1.396 144 I HN 0.970 nan 8.210 nan 0.000 0.476 145 T N 2.584 117.065 114.554 -0.121 0.000 3.130 145 T HA 0.542 4.896 4.350 0.007 0.000 0.206 145 T C 0.505 175.147 174.700 -0.095 0.000 0.785 145 T CA -0.239 61.785 62.100 -0.126 0.000 1.861 145 T CB 1.056 69.851 68.868 -0.122 0.000 2.815 145 T HN 0.538 nan 8.240 nan 0.000 0.379 146 S N -1.983 113.654 115.700 -0.105 0.000 2.633 146 S HA 0.309 4.784 4.470 0.007 0.000 0.271 146 S C 0.059 174.608 174.600 -0.086 0.000 1.112 146 S CA -0.572 57.580 58.200 -0.079 0.000 0.828 146 S CB 0.455 63.578 63.200 -0.129 0.000 1.086 146 S HN 0.556 nan 8.310 nan 0.000 0.461 147 M N 2.007 121.584 119.600 -0.040 0.000 2.492 147 M HA 0.112 4.596 4.480 0.007 0.000 0.262 147 M C 2.127 178.394 176.300 -0.054 0.000 1.090 147 M CA 1.157 56.437 55.300 -0.033 0.000 1.110 147 M CB -0.517 32.082 32.600 -0.001 0.000 1.407 147 M HN 0.770 nan 8.290 nan 0.000 0.470 148 A N 0.712 123.475 122.820 -0.094 0.000 2.024 148 A HA -0.062 4.262 4.320 0.007 0.000 0.220 148 A C 2.322 179.814 177.584 -0.153 0.000 1.164 148 A CA 1.738 53.699 52.037 -0.127 0.000 0.643 148 A CB -0.668 18.157 19.000 -0.291 0.000 0.806 148 A HN 0.500 nan 8.150 nan 0.000 0.451 149 A N 0.258 122.976 122.820 -0.172 0.000 2.125 149 A HA -0.108 4.216 4.320 0.007 0.000 0.219 149 A C 1.787 179.328 177.584 -0.072 0.000 1.156 149 A CA 1.609 53.567 52.037 -0.132 0.000 0.671 149 A CB -0.360 18.568 19.000 -0.120 0.000 0.794 149 A HN 0.819 nan 8.150 nan 0.000 0.459 150 E N -1.419 118.748 120.200 -0.056 0.000 2.541 150 E HA 0.117 4.471 4.350 0.007 0.000 0.219 150 E C 0.148 176.731 176.600 -0.027 0.000 0.922 150 E CA -0.392 55.988 56.400 -0.033 0.000 1.095 150 E CB -0.107 29.579 29.700 -0.022 0.000 1.112 150 E HN 0.648 nan 8.360 nan 0.000 0.516 151 N N 1.545 120.228 118.700 -0.028 0.000 2.478 151 N HA 0.258 5.002 4.740 0.007 0.000 0.275 151 N C -0.895 174.607 175.510 -0.013 0.000 1.221 151 N CA -0.808 52.231 53.050 -0.018 0.000 0.979 151 N CB 0.899 39.381 38.487 -0.009 0.000 1.202 151 N HN -0.018 nan 8.380 nan 0.000 0.564 152 K N 0.614 121.010 120.400 -0.008 0.000 2.482 152 K HA 0.519 4.843 4.320 0.007 0.000 0.251 152 K C -1.570 175.032 176.600 0.003 0.000 0.936 152 K CA -0.676 55.611 56.287 -0.001 0.000 0.791 152 K CB 1.918 34.414 32.500 -0.007 0.000 1.213 152 K HN 0.628 nan 8.250 nan 0.000 0.428 153 N N 1.374 120.083 118.700 0.016 0.000 3.020 153 N HA 0.376 5.120 4.740 0.007 0.000 0.248 153 N C -1.557 173.970 175.510 0.027 0.000 1.480 153 N CA -0.786 52.275 53.050 0.018 0.000 0.874 153 N CB 1.651 40.152 38.487 0.024 0.000 1.433 153 N HN 0.760 nan 8.380 nan 0.000 0.530 154 I N 1.541 122.125 120.570 0.024 0.000 2.696 154 I HA 0.161 4.335 4.170 0.007 0.000 0.284 154 I C -0.106 176.043 176.117 0.054 0.000 1.129 154 I CA 0.257 61.575 61.300 0.030 0.000 1.410 154 I CB 0.137 38.148 38.000 0.020 0.000 1.399 154 I HN 0.703 nan 8.210 nan 0.000 0.579 155 N N 5.430 124.175 118.700 0.074 0.000 2.776 155 N HA -0.165 4.580 4.740 0.007 0.000 0.249 155 N C -0.207 175.372 175.510 0.115 0.000 1.111 155 N CA 0.743 53.852 53.050 0.099 0.000 0.711 155 N CB -0.642 37.889 38.487 0.073 0.000 1.065 155 N HN 0.543 nan 8.380 nan 0.000 0.556 156 M N -1.254 118.424 119.600 0.129 0.000 2.347 156 M HA 0.111 4.596 4.480 0.007 0.000 0.324 156 M C 1.929 178.334 176.300 0.176 0.000 1.028 156 M CA 0.618 56.012 55.300 0.156 0.000 0.988 156 M CB -0.676 32.002 32.600 0.130 0.000 1.528 156 M HN 0.222 nan 8.290 nan 0.000 0.550 157 T N -0.282 114.400 114.554 0.213 0.000 2.592 157 T HA -0.212 4.142 4.350 0.007 0.000 0.267 157 T C 1.976 176.870 174.700 0.324 0.000 1.060 157 T CA 2.638 64.915 62.100 0.295 0.000 1.167 157 T CB -0.717 68.397 68.868 0.411 0.000 0.863 157 T HN 0.421 nan 8.240 nan 0.000 0.431 158 S N 0.933 116.802 115.700 0.283 0.000 2.335 158 S HA -0.076 4.398 4.470 0.007 0.000 0.217 158 S C 1.969 176.530 174.600 -0.065 0.000 1.032 158 S CA 0.909 59.087 58.200 -0.037 0.000 0.985 158 S CB -1.219 61.899 63.200 -0.137 0.000 0.896 158 S HN 0.521 nan 8.310 nan 0.000 0.445 159 Y N 3.213 123.454 120.300 -0.100 0.000 2.053 159 Y HA -0.124 4.430 4.550 0.008 0.000 0.277 159 Y C 2.774 178.602 175.900 -0.121 0.000 1.159 159 Y CA 1.244 59.270 58.100 -0.122 0.000 1.125 159 Y CB -1.267 37.156 38.460 -0.062 0.000 0.969 159 Y HN 0.339 nan 8.280 nan 0.000 0.492 160 A N -0.252 122.497 122.820 -0.118 0.000 1.883 160 A HA -0.226 4.099 4.320 0.007 0.000 0.217 160 A C 2.528 180.010 177.584 -0.170 0.000 1.186 160 A CA 2.780 54.696 52.037 -0.201 0.000 0.624 160 A CB -1.507 17.465 19.000 -0.046 0.000 0.822 160 A HN 0.642 nan 8.150 nan 0.000 0.444 161 S N 0.619 116.281 115.700 -0.063 0.000 2.382 161 S HA -0.205 4.269 4.470 0.007 0.000 0.228 161 S C 2.133 176.624 174.600 -0.182 0.000 1.027 161 S CA 1.983 60.180 58.200 -0.005 0.000 0.991 161 S CB -0.992 62.340 63.200 0.220 0.000 0.823 161 S HN 0.913 nan 8.310 nan 0.000 0.469 162 S N 2.384 117.791 115.700 -0.489 0.000 2.355 162 S HA 0.028 4.503 4.470 0.007 0.000 0.222 162 S C 1.874 176.192 174.600 -0.471 0.000 1.031 162 S CA 0.610 58.301 58.200 -0.849 0.000 0.993 162 S CB -0.475 62.068 63.200 -1.095 0.000 0.859 162 S HN 0.320 nan 8.310 nan 0.000 0.453 163 K N 2.171 122.318 120.400 -0.422 0.000 2.152 163 K HA 0.149 4.473 4.320 0.007 0.000 0.206 163 K C 2.388 178.866 176.600 -0.204 0.000 1.048 163 K CA 1.309 57.393 56.287 -0.338 0.000 0.933 163 K CB -1.101 31.107 32.500 -0.486 0.000 0.721 163 K HN 0.535 nan 8.250 nan 0.000 0.447 164 A N 1.299 124.014 122.820 -0.175 0.000 1.898 164 A HA -0.023 4.301 4.320 0.007 0.000 0.216 164 A C 2.424 179.997 177.584 -0.019 0.000 1.181 164 A CA 1.803 53.792 52.037 -0.079 0.000 0.620 164 A CB -0.538 18.424 19.000 -0.063 0.000 0.819 164 A HN 0.273 nan 8.150 nan 0.000 0.442 165 A N 0.143 122.935 122.820 -0.047 0.000 1.865 165 A HA 0.091 4.415 4.320 0.007 0.000 0.217 165 A C 2.542 180.159 177.584 0.054 0.000 1.191 165 A CA 2.378 54.423 52.037 0.014 0.000 0.623 165 A CB -1.181 17.803 19.000 -0.026 0.000 0.826 165 A HN 1.103 nan 8.150 nan 0.000 0.444 166 A N -0.637 122.190 122.820 0.013 0.000 1.908 166 A HA -0.108 4.216 4.320 0.007 0.000 0.218 166 A C 2.461 180.128 177.584 0.138 0.000 1.181 166 A CA 2.246 54.360 52.037 0.127 0.000 0.627 166 A CB -0.963 18.056 19.000 0.033 0.000 0.818 166 A HN 0.476 nan 8.150 nan 0.000 0.445 167 S N -1.384 114.350 115.700 0.057 0.000 2.368 167 S HA -0.181 4.293 4.470 0.007 0.000 0.225 167 S C 1.956 176.627 174.600 0.117 0.000 1.030 167 S CA 1.655 59.894 58.200 0.066 0.000 0.999 167 S CB -0.488 62.732 63.200 0.033 0.000 0.844 167 S HN 0.802 nan 8.310 nan 0.000 0.459 168 H N 0.916 120.010 119.070 0.040 0.000 2.462 168 H HA 0.202 4.762 4.556 0.007 0.000 0.292 168 H C 1.919 177.291 175.328 0.073 0.000 1.049 168 H CA 0.861 56.937 56.048 0.046 0.000 1.334 168 H CB -0.269 29.507 29.762 0.024 0.000 1.404 168 H HN 0.209 nan 8.280 nan 0.000 0.544 169 L N -0.655 120.628 121.223 0.100 0.000 2.046 169 L HA -0.176 4.168 4.340 0.007 0.000 0.208 169 L C 2.083 179.011 176.870 0.096 0.000 1.077 169 L CA 1.043 55.935 54.840 0.085 0.000 0.747 169 L CB -0.300 41.849 42.059 0.150 0.000 0.896 169 L HN 0.213 nan 8.230 nan 0.000 0.432 170 V N 0.258 120.267 119.914 0.159 0.000 2.282 170 V HA -0.355 3.769 4.120 0.007 0.000 0.249 170 V C 2.588 178.720 176.094 0.062 0.000 1.057 170 V CA 2.074 64.466 62.300 0.153 0.000 1.032 170 V CB -0.649 31.253 31.823 0.131 0.000 0.645 170 V HN 0.504 nan 8.190 nan 0.000 0.447 171 R N 0.049 120.537 120.500 -0.021 0.000 2.120 171 R HA -0.117 4.227 4.340 0.007 0.000 0.234 171 R C 2.029 178.355 176.300 0.043 0.000 1.123 171 R CA 1.525 57.602 56.100 -0.039 0.000 0.975 171 R CB -0.387 29.808 30.300 -0.174 0.000 0.866 171 R HN 0.616 nan 8.270 nan 0.000 0.446 172 N N 0.253 118.933 118.700 -0.033 0.000 2.368 172 N HA 0.009 4.753 4.740 0.007 0.000 0.178 172 N C 1.804 177.411 175.510 0.161 0.000 1.021 172 N CA 0.562 53.640 53.050 0.048 0.000 0.875 172 N CB 0.056 38.498 38.487 -0.075 0.000 1.020 172 N HN 0.132 nan 8.380 nan 0.000 0.433 173 M N 1.337 121.006 119.600 0.116 0.000 2.202 173 M HA -0.112 4.372 4.480 0.007 0.000 0.262 173 M C 2.110 178.475 176.300 0.109 0.000 1.063 173 M CA 1.078 56.448 55.300 0.118 0.000 1.097 173 M CB -0.097 32.561 32.600 0.096 0.000 1.382 173 M HN 0.122 nan 8.290 nan 0.000 0.413 174 A N -0.380 122.500 122.820 0.101 0.000 2.032 174 A HA -0.203 4.121 4.320 0.007 0.000 0.221 174 A C 1.695 179.244 177.584 -0.058 0.000 1.165 174 A CA 1.618 53.657 52.037 0.002 0.000 0.645 174 A CB -0.916 18.053 19.000 -0.051 0.000 0.807 174 A HN 0.503 nan 8.150 nan 0.000 0.453 175 F N -0.176 119.761 119.950 -0.021 0.000 2.179 175 F HA -0.001 4.529 4.527 0.005 0.000 0.292 175 F C 2.031 177.829 175.800 -0.003 0.000 1.089 175 F CA 1.547 59.538 58.000 -0.015 0.000 1.295 175 F CB -0.486 38.504 39.000 -0.016 0.000 1.041 175 F HN 0.208 nan 8.300 nan 0.000 0.487 176 D N 0.033 120.551 120.400 0.196 0.000 2.097 176 D HA -0.166 4.479 4.640 0.007 0.000 0.195 176 D C 2.040 178.376 176.300 0.060 0.000 0.989 176 D CA 1.158 55.227 54.000 0.114 0.000 0.827 176 D CB -0.229 40.633 40.800 0.102 0.000 0.966 176 D HN 0.003 nan 8.370 nan 0.000 0.456 177 L N 0.374 121.620 121.223 0.039 0.000 2.217 177 L HA 0.120 4.464 4.340 0.007 0.000 0.211 177 L C 2.451 179.315 176.870 -0.010 0.000 1.107 177 L CA 1.156 55.999 54.840 0.006 0.000 0.783 177 L CB -1.222 40.837 42.059 -0.000 0.000 0.919 177 L HN 0.090 nan 8.230 nan 0.000 0.442 178 G N -0.844 107.939 108.800 -0.029 0.000 2.469 178 G HA2 -0.280 3.684 3.960 0.007 0.000 0.220 178 G HA3 -0.280 3.684 3.960 0.007 0.000 0.220 178 G C 1.527 176.411 174.900 -0.028 0.000 1.136 178 G CA 0.699 45.762 45.100 -0.062 0.000 0.759 178 G HN 0.447 nan 8.290 nan 0.000 0.562 179 E N 0.301 120.499 120.200 -0.004 0.000 2.153 179 E HA -0.079 4.276 4.350 0.007 0.000 0.194 179 E C 1.938 178.540 176.600 0.002 0.000 0.988 179 E CA 0.767 57.171 56.400 0.007 0.000 0.811 179 E CB -0.042 29.671 29.700 0.021 0.000 0.746 179 E HN 0.429 nan 8.360 nan 0.000 0.466 180 K N 0.852 121.251 120.400 -0.002 0.000 2.476 180 K HA 0.046 4.370 4.320 0.007 0.000 0.196 180 K C 0.276 176.871 176.600 -0.008 0.000 1.025 180 K CA -0.063 56.221 56.287 -0.005 0.000 1.138 180 K CB -0.092 32.403 32.500 -0.009 0.000 0.860 180 K HN 0.090 nan 8.250 nan 0.000 0.515 181 N N 1.330 120.025 118.700 -0.008 0.000 2.735 181 N HA -0.196 4.548 4.740 0.007 0.000 0.248 181 N C -1.055 174.449 175.510 -0.011 0.000 1.083 181 N CA 0.434 53.480 53.050 -0.008 0.000 0.703 181 N CB -0.766 37.719 38.487 -0.003 0.000 1.005 181 N HN 0.259 nan 8.380 nan 0.000 0.550 182 I N 1.394 121.954 120.570 -0.016 0.000 2.404 182 I HA 0.317 4.491 4.170 0.007 0.000 0.293 182 I C 0.698 176.803 176.117 -0.021 0.000 0.992 182 I CA -0.614 60.678 61.300 -0.014 0.000 1.149 182 I CB 1.507 39.501 38.000 -0.010 0.000 1.315 182 I HN -0.030 nan 8.210 nan 0.000 0.446 183 R N 4.548 125.037 120.500 -0.019 0.000 2.457 183 R HA 0.728 5.073 4.340 0.007 0.000 0.284 183 R C -1.208 175.091 176.300 -0.003 0.000 1.024 183 R CA -0.689 55.393 56.100 -0.029 0.000 1.025 183 R CB 1.793 32.072 30.300 -0.035 0.000 1.063 183 R HN 0.340 nan 8.270 nan 0.000 0.493 184 V N 2.281 122.195 119.914 0.001 0.000 2.569 184 V HA 0.406 4.530 4.120 0.007 0.000 0.301 184 V C -0.782 175.333 176.094 0.036 0.000 1.044 184 V CA -0.950 61.378 62.300 0.047 0.000 0.874 184 V CB 1.780 33.651 31.823 0.081 0.000 1.002 184 V HN 0.852 nan 8.190 nan 0.000 0.424 185 N N 1.521 120.246 118.700 0.043 0.000 2.647 185 N HA 0.882 5.627 4.740 0.007 0.000 0.266 185 N C -0.273 175.250 175.510 0.021 0.000 1.373 185 N CA -0.480 52.588 53.050 0.029 0.000 0.807 185 N CB 2.417 40.917 38.487 0.022 0.000 1.513 185 N HN 0.925 nan 8.380 nan 0.000 0.505 186 G N -0.371 108.435 108.800 0.009 0.000 2.733 186 G HA2 0.816 4.781 3.960 0.007 0.000 0.288 186 G HA3 0.816 4.781 3.960 0.007 0.000 0.288 186 G C -1.515 173.381 174.900 -0.008 0.000 1.373 186 G CA -0.420 44.665 45.100 -0.025 0.000 0.895 186 G HN 0.422 nan 8.290 nan 0.000 0.479 187 I N -0.022 120.533 120.570 -0.025 0.000 2.656 187 I HA 0.544 4.719 4.170 0.007 0.000 0.292 187 I C -0.211 175.892 176.117 -0.024 0.000 1.144 187 I CA -1.073 60.224 61.300 -0.006 0.000 1.038 187 I CB 2.587 40.592 38.000 0.008 0.000 1.244 187 I HN 0.611 nan 8.210 nan 0.000 0.420 188 A N 7.132 129.944 122.820 -0.014 0.000 2.394 188 A HA 0.717 5.041 4.320 0.007 0.000 0.333 188 A C -2.660 174.921 177.584 -0.006 0.000 1.397 188 A CA -1.554 50.471 52.037 -0.020 0.000 0.884 188 A CB -0.105 18.881 19.000 -0.022 0.000 1.147 188 A HN 0.293 nan 8.150 nan 0.000 0.505 189 P HA 0.227 nan 4.420 nan 0.000 0.269 189 P C 0.910 178.219 177.300 0.015 0.000 1.209 189 P CA 0.393 63.497 63.100 0.007 0.000 0.776 189 P CB 1.158 32.862 31.700 0.008 0.000 0.876 190 G N 1.261 110.071 108.800 0.016 0.000 2.783 190 G HA2 0.435 4.399 3.960 0.007 0.000 0.182 190 G HA3 0.435 4.399 3.960 0.007 0.000 0.182 190 G C -0.578 174.337 174.900 0.024 0.000 1.516 190 G CA -0.356 44.757 45.100 0.021 0.000 1.079 190 G HN 0.548 nan 8.290 nan 0.000 0.573 191 A N 0.284 123.118 122.820 0.023 0.000 2.805 191 A HA 0.481 4.805 4.320 0.007 0.000 0.301 191 A C -0.040 177.552 177.584 0.014 0.000 1.557 191 A CA -0.328 51.721 52.037 0.020 0.000 1.254 191 A CB -0.649 18.363 19.000 0.020 0.000 1.114 191 A HN 0.294 nan 8.150 nan 0.000 0.553 192 I N 2.677 123.254 120.570 0.012 0.000 2.471 192 I HA 0.026 4.200 4.170 0.007 0.000 0.286 192 I C 0.508 176.627 176.117 0.004 0.000 1.079 192 I CA -0.733 60.571 61.300 0.007 0.000 1.398 192 I CB 0.910 38.914 38.000 0.006 0.000 1.403 192 I HN 0.485 nan 8.210 nan 0.000 0.530 193 L N 8.291 129.517 121.223 0.004 0.000 2.416 193 L HA 0.117 4.461 4.340 0.007 0.000 0.243 193 L C 0.838 177.708 176.870 0.001 0.000 1.373 193 L CA 0.047 54.888 54.840 0.002 0.000 1.227 193 L CB -1.133 40.928 42.059 0.003 0.000 1.428 193 L HN 0.741 nan 8.230 nan 0.000 0.425 194 T N -3.086 111.468 114.554 -0.001 0.000 2.926 194 T HA -0.023 4.331 4.350 0.007 0.000 0.307 194 T C 1.213 175.912 174.700 -0.002 0.000 1.059 194 T CA -0.361 61.738 62.100 -0.002 0.000 1.122 194 T CB 0.722 69.587 68.868 -0.005 0.000 0.972 194 T HN 0.444 nan 8.240 nan 0.000 0.545 195 D N 1.451 121.851 120.400 0.001 0.000 2.244 195 D HA -0.272 4.372 4.640 0.007 0.000 0.197 195 D C 2.022 178.319 176.300 -0.004 0.000 1.006 195 D CA 1.750 55.750 54.000 0.000 0.000 0.888 195 D CB -0.185 40.616 40.800 0.003 0.000 0.912 195 D HN 0.764 nan 8.370 nan 0.000 0.452 196 A N 0.889 123.705 122.820 -0.006 0.000 1.835 196 A HA -0.143 4.182 4.320 0.007 0.000 0.215 196 A C 2.577 180.155 177.584 -0.009 0.000 1.199 196 A CA 1.160 53.191 52.037 -0.009 0.000 0.615 196 A CB -0.923 18.070 19.000 -0.013 0.000 0.838 196 A HN 0.302 nan 8.150 nan 0.000 0.444 197 L N -0.399 120.818 121.223 -0.009 0.000 2.042 197 L HA -0.242 4.103 4.340 0.007 0.000 0.210 197 L C 2.644 179.511 176.870 -0.005 0.000 1.076 197 L CA 2.080 56.915 54.840 -0.008 0.000 0.749 197 L CB -0.726 41.329 42.059 -0.007 0.000 0.893 197 L HN 0.528 nan 8.230 nan 0.000 0.432 198 K N 0.267 120.665 120.400 -0.004 0.000 2.160 198 K HA -0.189 4.136 4.320 0.007 0.000 0.206 198 K C 2.082 178.680 176.600 -0.003 0.000 1.047 198 K CA 1.841 58.127 56.287 -0.002 0.000 0.930 198 K CB 0.066 32.565 32.500 -0.001 0.000 0.720 198 K HN 0.225 nan 8.250 nan 0.000 0.450 199 S N -0.201 115.496 115.700 -0.005 0.000 2.406 199 S HA -0.038 4.436 4.470 0.007 0.000 0.224 199 S C 1.844 176.441 174.600 -0.006 0.000 1.030 199 S CA 0.885 59.082 58.200 -0.006 0.000 0.958 199 S CB 0.234 63.429 63.200 -0.007 0.000 0.811 199 S HN 0.117 nan 8.310 nan 0.000 0.489 200 V N 1.905 121.815 119.914 -0.006 0.000 2.374 200 V HA 0.130 4.254 4.120 0.007 0.000 0.241 200 V C 0.992 177.084 176.094 -0.005 0.000 1.034 200 V CA 0.384 62.680 62.300 -0.006 0.000 1.037 200 V CB -0.584 31.234 31.823 -0.008 0.000 0.682 200 V HN 0.397 nan 8.190 nan 0.000 0.463 201 I N 2.794 123.361 120.570 -0.004 0.000 3.114 201 I HA -0.101 4.074 4.170 0.007 0.000 0.320 201 I C 0.917 177.032 176.117 -0.002 0.000 1.230 201 I CA 0.661 61.959 61.300 -0.003 0.000 1.440 201 I CB -0.132 37.866 38.000 -0.002 0.000 1.334 201 I HN 0.431 nan 8.210 nan 0.000 0.532 202 T N 5.356 119.909 114.554 -0.002 0.000 2.909 202 T HA 0.301 4.655 4.350 0.007 0.000 0.286 202 T C -1.240 173.459 174.700 -0.002 0.000 1.002 202 T CA -1.938 60.161 62.100 -0.002 0.000 1.074 202 T CB 1.676 70.543 68.868 -0.002 0.000 0.984 202 T HN 0.431 nan 8.240 nan 0.000 0.495 203 P HA -0.107 nan 4.420 nan 0.000 0.222 203 P C 0.612 177.910 177.300 -0.003 0.000 1.142 203 P CA 1.067 64.166 63.100 -0.003 0.000 0.788 203 P CB 0.236 31.934 31.700 -0.003 0.000 0.767 204 E N -0.327 119.872 120.200 -0.003 0.000 2.102 204 E HA 0.020 4.374 4.350 0.007 0.000 0.190 204 E C 2.242 178.842 176.600 -0.001 0.000 0.971 204 E CA 0.485 56.884 56.400 -0.002 0.000 0.821 204 E CB -0.694 29.005 29.700 -0.002 0.000 0.777 204 E HN 0.215 nan 8.360 nan 0.000 0.460 205 I N 1.290 121.860 120.570 -0.000 0.000 2.226 205 I HA -0.296 3.878 4.170 0.007 0.000 0.245 205 I C 2.555 178.673 176.117 0.002 0.000 1.100 205 I CA 1.359 62.660 61.300 0.002 0.000 1.374 205 I CB -0.202 37.799 38.000 0.001 0.000 1.057 205 I HN 0.191 nan 8.210 nan 0.000 0.413 206 E N 0.713 120.913 120.200 0.000 0.000 2.049 206 E HA -0.301 4.054 4.350 0.007 0.000 0.198 206 E C 2.261 178.860 176.600 -0.002 0.000 1.007 206 E CA 1.505 57.905 56.400 -0.000 0.000 0.809 206 E CB 0.017 29.716 29.700 -0.002 0.000 0.749 206 E HN 0.388 nan 8.360 nan 0.000 0.450 207 Q N 0.283 120.079 119.800 -0.006 0.000 2.096 207 Q HA -0.225 4.119 4.340 0.007 0.000 0.204 207 Q C 2.138 178.130 176.000 -0.013 0.000 0.982 207 Q CA 1.655 57.451 55.803 -0.012 0.000 0.850 207 Q CB -0.289 28.441 28.738 -0.013 0.000 0.901 207 Q HN 0.094 nan 8.270 nan 0.000 0.422 208 K N 0.620 121.018 120.400 -0.004 0.000 2.057 208 K HA -0.074 4.250 4.320 0.007 0.000 0.207 208 K C 1.999 178.609 176.600 0.016 0.000 1.049 208 K CA 1.376 57.666 56.287 0.005 0.000 0.931 208 K CB -0.157 32.349 32.500 0.011 0.000 0.714 208 K HN 0.128 nan 8.250 nan 0.000 0.440 209 M N -0.507 119.103 119.600 0.017 0.000 2.123 209 M HA -0.057 4.427 4.480 0.007 0.000 0.263 209 M C 1.423 177.739 176.300 0.028 0.000 1.069 209 M CA 0.883 56.200 55.300 0.028 0.000 1.133 209 M CB -0.189 32.424 32.600 0.021 0.000 1.356 209 M HN 0.021 nan 8.290 nan 0.000 0.415 210 L N 1.480 122.708 121.223 0.007 0.000 2.633 210 L HA -0.139 4.205 4.340 0.007 0.000 0.235 210 L C 2.498 179.348 176.870 -0.033 0.000 1.163 210 L CA 1.363 56.201 54.840 -0.003 0.000 0.859 210 L CB -1.152 40.901 42.059 -0.010 0.000 0.973 210 L HN 0.434 nan 8.230 nan 0.000 0.451 211 Q N -1.525 118.244 119.800 -0.051 0.000 2.226 211 Q HA -0.186 4.158 4.340 0.007 0.000 0.204 211 Q C 0.633 176.415 176.000 -0.363 0.000 0.975 211 Q CA 1.581 57.280 55.803 -0.172 0.000 0.866 211 Q CB -0.238 28.416 28.738 -0.139 0.000 0.915 211 Q HN 0.489 nan 8.270 nan 0.000 0.440 212 H N 0.262 119.333 119.070 0.003 0.000 2.492 212 H HA 0.298 4.859 4.556 0.007 0.000 0.264 212 H C -0.602 174.728 175.328 0.003 0.000 1.150 212 H CA -0.053 55.996 56.048 0.003 0.000 0.962 212 H CB 0.949 30.713 29.762 0.004 0.000 1.766 212 H HN 0.114 nan 8.280 nan 0.000 0.589 213 T N 1.805 116.393 114.554 0.055 0.000 2.772 213 T HA 0.171 4.525 4.350 0.007 0.000 0.288 213 T C -1.701 173.009 174.700 0.018 0.000 0.994 213 T CA -1.372 60.752 62.100 0.040 0.000 0.951 213 T CB 2.533 71.417 68.868 0.026 0.000 0.933 213 T HN 0.042 nan 8.240 nan 0.000 0.447 214 P HA 0.023 nan 4.420 nan 0.000 0.215 214 P C 0.368 177.671 177.300 0.004 0.000 1.157 214 P CA 0.670 63.777 63.100 0.012 0.000 0.868 214 P CB 0.120 31.830 31.700 0.016 0.000 0.788 215 I N 0.790 121.363 120.570 0.005 0.000 2.243 215 I HA 0.070 4.244 4.170 0.007 0.000 0.297 215 I C 0.728 176.845 176.117 0.001 0.000 1.161 215 I CA -0.340 60.961 61.300 0.001 0.000 1.298 215 I CB -0.985 37.016 38.000 0.002 0.000 1.475 215 I HN -0.064 nan 8.210 nan 0.000 0.561 216 R N 6.941 127.439 120.500 -0.004 0.000 3.072 216 R HA 0.024 4.369 4.340 0.007 0.000 0.220 216 R C 0.141 176.438 176.300 -0.004 0.000 1.627 216 R CA 0.233 56.330 56.100 -0.006 0.000 1.079 216 R CB -0.262 30.030 30.300 -0.013 0.000 1.217 216 R HN 0.646 nan 8.270 nan 0.000 0.615 217 R N 0.026 120.525 120.500 -0.001 0.000 2.687 217 R HA 0.238 4.582 4.340 0.007 0.000 0.265 217 R C -1.471 174.831 176.300 0.004 0.000 1.048 217 R CA -1.076 55.024 56.100 0.000 0.000 0.884 217 R CB 0.624 30.925 30.300 0.000 0.000 1.258 217 R HN -0.032 nan 8.270 nan 0.000 0.469 218 L N 1.480 122.706 121.223 0.004 0.000 2.439 218 L HA 0.479 4.823 4.340 0.007 0.000 0.261 218 L C 1.083 177.957 176.870 0.007 0.000 1.153 218 L CA 0.565 55.408 54.840 0.006 0.000 0.808 218 L CB 1.058 43.120 42.059 0.005 0.000 1.126 218 L HN 0.965 nan 8.230 nan 0.000 0.460 219 G N 1.459 110.264 108.800 0.008 0.000 2.572 219 G HA2 0.424 4.388 3.960 0.007 0.000 0.261 219 G HA3 0.424 4.388 3.960 0.007 0.000 0.261 219 G C -0.485 174.420 174.900 0.008 0.000 1.197 219 G CA -0.350 44.755 45.100 0.008 0.000 0.870 219 G HN 0.537 nan 8.290 nan 0.000 0.548 220 Q N 0.253 120.058 119.800 0.008 0.000 2.377 220 Q HA 0.275 4.619 4.340 0.007 0.000 0.271 220 Q C -1.969 174.037 176.000 0.009 0.000 1.077 220 Q CA -1.965 53.843 55.803 0.008 0.000 0.820 220 Q CB 2.107 30.851 28.738 0.010 0.000 1.347 220 Q HN 0.155 nan 8.270 nan 0.000 0.444 221 P HA -0.253 nan 4.420 nan 0.000 0.216 221 P C 1.261 178.567 177.300 0.010 0.000 1.154 221 P CA 1.589 64.692 63.100 0.004 0.000 0.865 221 P CB 0.478 32.179 31.700 0.002 0.000 0.789 222 Q N 0.008 119.818 119.800 0.016 0.000 2.112 222 Q HA -0.214 4.130 4.340 0.007 0.000 0.206 222 Q C 1.789 177.808 176.000 0.032 0.000 0.987 222 Q CA 1.866 57.685 55.803 0.027 0.000 0.858 222 Q CB -1.142 27.612 28.738 0.027 0.000 0.905 222 Q HN 0.218 nan 8.270 nan 0.000 0.420 223 D N -0.419 119.996 120.400 0.024 0.000 2.133 223 D HA -0.183 4.461 4.640 0.007 0.000 0.195 223 D C 1.628 177.947 176.300 0.032 0.000 0.997 223 D CA 1.327 55.342 54.000 0.024 0.000 0.840 223 D CB -0.029 40.781 40.800 0.016 0.000 0.947 223 D HN 0.337 nan 8.370 nan 0.000 0.452 224 I N 0.795 121.380 120.570 0.026 0.000 2.500 224 I HA -0.095 4.079 4.170 0.007 0.000 0.252 224 I C 2.484 178.627 176.117 0.043 0.000 1.142 224 I CA 0.375 61.691 61.300 0.027 0.000 1.451 224 I CB -1.126 36.878 38.000 0.007 0.000 1.093 224 I HN -0.144 nan 8.210 nan 0.000 0.430 225 A N 1.352 124.198 122.820 0.043 0.000 1.930 225 A HA -0.171 4.153 4.320 0.007 0.000 0.217 225 A C 2.051 179.719 177.584 0.140 0.000 1.175 225 A CA 1.455 53.534 52.037 0.071 0.000 0.627 225 A CB -0.543 18.490 19.000 0.056 0.000 0.815 225 A HN 0.378 nan 8.150 nan 0.000 0.443 226 N N 0.691 119.457 118.700 0.111 0.000 2.142 226 N HA -0.081 4.664 4.740 0.007 0.000 0.186 226 N C 1.872 177.479 175.510 0.162 0.000 1.023 226 N CA 1.555 54.681 53.050 0.126 0.000 0.852 226 N CB -0.605 37.931 38.487 0.081 0.000 0.998 226 N HN 0.458 nan 8.380 nan 0.000 0.424 227 A N 1.026 123.927 122.820 0.135 0.000 1.877 227 A HA 0.044 4.368 4.320 0.007 0.000 0.216 227 A C 2.369 180.087 177.584 0.223 0.000 1.186 227 A CA 1.919 54.054 52.037 0.163 0.000 0.620 227 A CB -0.896 18.166 19.000 0.103 0.000 0.822 227 A HN 0.305 nan 8.150 nan 0.000 0.443 228 A N -0.428 122.510 122.820 0.197 0.000 1.877 228 A HA -0.064 4.260 4.320 0.007 0.000 0.216 228 A C 2.151 179.943 177.584 0.348 0.000 1.186 228 A CA 1.801 53.986 52.037 0.247 0.000 0.620 228 A CB -0.696 18.421 19.000 0.194 0.000 0.822 228 A HN 0.716 nan 8.150 nan 0.000 0.443 229 L N -1.358 120.091 121.223 0.375 0.000 1.989 229 L HA -0.140 4.204 4.340 0.007 0.000 0.211 229 L C 2.223 179.144 176.870 0.085 0.000 1.071 229 L CA 2.524 57.472 54.840 0.180 0.000 0.749 229 L CB -0.856 41.298 42.059 0.158 0.000 0.890 229 L HN 0.443 nan 8.230 nan 0.000 0.431 230 F N -0.084 119.897 119.950 0.051 0.000 2.069 230 F HA -0.258 4.274 4.527 0.007 0.000 0.298 230 F C 2.111 177.928 175.800 0.028 0.000 1.113 230 F CA 2.085 60.104 58.000 0.032 0.000 1.214 230 F CB -0.552 38.474 39.000 0.044 0.000 0.978 230 F HN 0.062 nan 8.300 nan 0.000 0.474 231 L N -0.704 120.495 121.223 -0.039 0.000 2.191 231 L HA -0.263 4.081 4.340 0.007 0.000 0.212 231 L C 2.158 178.952 176.870 -0.127 0.000 1.103 231 L CA 0.947 55.712 54.840 -0.124 0.000 0.769 231 L CB -0.704 41.397 42.059 0.069 0.000 0.908 231 L HN 0.327 nan 8.230 nan 0.000 0.438 232 C N -1.292 117.965 119.300 -0.072 0.000 2.799 232 C HA 0.109 4.573 4.460 0.007 0.000 0.267 232 C C 1.758 176.640 174.990 -0.181 0.000 1.257 232 C CA -0.356 58.613 59.018 -0.082 0.000 1.702 232 C CB -0.810 26.932 27.740 0.004 0.000 1.934 232 C HN 0.536 nan 8.230 nan 0.000 0.594 233 S N 1.596 117.159 115.700 -0.229 0.000 2.632 233 S HA 0.295 4.769 4.470 0.007 0.000 0.267 233 S C -1.889 172.586 174.600 -0.208 0.000 1.276 233 S CA -0.596 57.473 58.200 -0.218 0.000 0.998 233 S CB 0.858 63.944 63.200 -0.189 0.000 0.953 233 S HN 0.022 nan 8.310 nan 0.000 0.547 234 P HA 0.089 nan 4.420 nan 0.000 0.222 234 P C 1.313 178.538 177.300 -0.125 0.000 1.147 234 P CA 1.316 64.343 63.100 -0.121 0.000 0.790 234 P CB -0.203 31.440 31.700 -0.095 0.000 0.780 235 A N 0.144 122.874 122.820 -0.150 0.000 2.070 235 A HA 0.006 4.331 4.320 0.007 0.000 0.220 235 A C 1.883 179.350 177.584 -0.196 0.000 1.159 235 A CA 1.634 53.608 52.037 -0.104 0.000 0.656 235 A CB -1.160 17.841 19.000 0.002 0.000 0.800 235 A HN 0.216 nan 8.150 nan 0.000 0.453 236 A N 0.168 122.746 122.820 -0.403 0.000 2.842 236 A HA 0.430 4.754 4.320 0.007 0.000 0.298 236 A C 1.647 179.142 177.584 -0.149 0.000 1.293 236 A CA 0.683 52.478 52.037 -0.405 0.000 0.959 236 A CB -0.738 17.812 19.000 -0.749 0.000 1.119 236 A HN 0.760 nan 8.150 nan 0.000 0.564 237 S N -1.755 113.910 115.700 -0.059 0.000 2.447 237 S HA -0.140 4.334 4.470 0.007 0.000 0.233 237 S C 0.961 175.648 174.600 0.145 0.000 1.006 237 S CA 0.839 59.048 58.200 0.015 0.000 0.957 237 S CB -0.352 62.852 63.200 0.006 0.000 0.773 237 S HN 0.716 nan 8.310 nan 0.000 0.507 238 W N 1.960 123.222 121.300 -0.064 0.000 2.926 238 W HA 0.539 5.202 4.660 0.005 0.000 0.419 238 W C -0.989 175.506 176.519 -0.040 0.000 0.993 238 W CA -1.177 56.139 57.345 -0.047 0.000 2.025 238 W CB 0.309 29.752 29.460 -0.029 0.000 1.152 238 W HN -0.056 nan 8.180 nan 0.000 0.659 239 V N 2.511 122.430 119.914 0.009 0.000 2.334 239 V HA 0.493 4.617 4.120 0.007 0.000 0.281 239 V C -0.003 176.033 176.094 -0.097 0.000 1.016 239 V CA -0.469 61.792 62.300 -0.065 0.000 0.832 239 V CB 0.958 32.779 31.823 -0.003 0.000 0.999 239 V HN -0.060 nan 8.190 nan 0.000 0.439 240 S N 3.136 118.744 115.700 -0.153 0.000 2.564 240 S HA 0.705 5.179 4.470 0.007 0.000 0.274 240 S C 0.561 175.087 174.600 -0.123 0.000 1.124 240 S CA 0.426 58.549 58.200 -0.129 0.000 0.869 240 S CB 1.766 64.865 63.200 -0.168 0.000 1.105 240 S HN 1.832 nan 8.310 nan 0.000 0.472 241 G N 2.335 111.096 108.800 -0.065 0.000 2.147 241 G HA2 -0.163 3.801 3.960 0.007 0.000 0.244 241 G HA3 -0.163 3.801 3.960 0.007 0.000 0.244 241 G C -0.253 174.639 174.900 -0.013 0.000 1.005 241 G CA 0.215 45.296 45.100 -0.032 0.000 0.713 241 G HN 0.617 nan 8.290 nan 0.000 0.515 242 Q N -0.436 119.360 119.800 -0.007 0.000 2.257 242 Q HA 0.709 5.053 4.340 0.007 0.000 0.262 242 Q C 0.206 176.219 176.000 0.021 0.000 0.997 242 Q CA -0.619 55.189 55.803 0.009 0.000 0.873 242 Q CB 1.877 30.624 28.738 0.015 0.000 1.312 242 Q HN 0.314 nan 8.270 nan 0.000 0.450 243 I N 2.679 123.263 120.570 0.024 0.000 2.439 243 I HA 0.250 4.425 4.170 0.007 0.000 0.285 243 I C -0.661 175.470 176.117 0.023 0.000 1.021 243 I CA -0.831 60.481 61.300 0.019 0.000 1.091 243 I CB 1.254 39.263 38.000 0.014 0.000 1.242 243 I HN 0.394 nan 8.210 nan 0.000 0.439 244 L N 6.689 127.929 121.223 0.029 0.000 2.265 244 L HA 0.469 4.813 4.340 0.007 0.000 0.289 244 L C 0.216 177.098 176.870 0.020 0.000 1.033 244 L CA 0.318 55.178 54.840 0.033 0.000 0.814 244 L CB 1.293 43.386 42.059 0.057 0.000 1.203 244 L HN 0.536 nan 8.230 nan 0.000 0.423 245 T N 4.628 119.191 114.554 0.014 0.000 2.780 245 T HA 0.427 4.781 4.350 0.007 0.000 0.294 245 T C -0.260 174.446 174.700 0.010 0.000 0.949 245 T CA -0.285 61.820 62.100 0.008 0.000 1.074 245 T CB 0.897 69.768 68.868 0.005 0.000 0.910 245 T HN 0.333 nan 8.240 nan 0.000 0.501 246 V N 4.242 124.162 119.914 0.010 0.000 2.284 246 V HA 0.461 4.586 4.120 0.007 0.000 0.274 246 V C 0.415 176.516 176.094 0.010 0.000 1.023 246 V CA -0.573 61.733 62.300 0.010 0.000 0.808 246 V CB 0.784 32.615 31.823 0.014 0.000 1.035 246 V HN 1.084 nan 8.190 nan 0.000 0.445 247 S N 1.537 117.243 115.700 0.010 0.000 2.968 247 S HA 0.344 4.818 4.470 0.007 0.000 0.243 247 S C 0.990 175.599 174.600 0.015 0.000 0.799 247 S CA 0.269 58.477 58.200 0.013 0.000 1.101 247 S CB 0.442 63.652 63.200 0.015 0.000 1.313 247 S HN 1.669 nan 8.310 nan 0.000 0.521 248 G N 0.775 109.581 108.800 0.011 0.000 2.212 248 G HA2 0.067 4.031 3.960 0.007 0.000 0.267 248 G HA3 0.067 4.031 3.960 0.007 0.000 0.267 248 G C 1.402 176.310 174.900 0.013 0.000 1.002 248 G CA 0.799 45.905 45.100 0.010 0.000 0.729 248 G HN 2.161 nan 8.290 nan 0.000 0.517 249 G N -2.657 106.151 108.800 0.013 0.000 2.176 249 G HA2 0.246 4.210 3.960 0.007 0.000 0.253 249 G HA3 0.246 4.210 3.960 0.007 0.000 0.253 249 G C 1.336 176.251 174.900 0.024 0.000 0.979 249 G CA 1.015 46.124 45.100 0.015 0.000 0.641 249 G HN 2.311 nan 8.290 nan 0.000 0.530 250 G N -2.026 106.792 108.800 0.030 0.000 2.947 250 G HA2 0.753 4.717 3.960 0.007 0.000 0.293 250 G HA3 0.753 4.717 3.960 0.007 0.000 0.293 250 G C -1.091 173.833 174.900 0.039 0.000 1.243 250 G CA 0.281 45.407 45.100 0.043 0.000 0.802 250 G HN 1.421 nan 8.290 nan 0.000 0.560 251 V N -0.430 119.516 119.914 0.053 0.000 2.656 251 V HA 0.672 4.797 4.120 0.007 0.000 0.307 251 V C -1.400 174.734 176.094 0.065 0.000 1.051 251 V CA -0.710 61.615 62.300 0.043 0.000 0.893 251 V CB 1.918 33.751 31.823 0.017 0.000 0.999 251 V HN 0.667 nan 8.190 nan 0.000 0.426 252 Q N 5.358 125.188 119.800 0.051 0.000 2.303 252 Q HA 0.493 4.837 4.340 0.007 0.000 0.257 252 Q C -0.231 175.798 176.000 0.049 0.000 0.941 252 Q CA -0.267 55.568 55.803 0.052 0.000 0.931 252 Q CB 1.316 30.076 28.738 0.037 0.000 1.215 252 Q HN 0.843 nan 8.270 nan 0.000 0.437 253 E N 0.000 120.235 120.200 0.058 0.000 2.725 253 E HA 0.000 4.354 4.350 0.007 0.000 0.291 253 E CA 0.000 56.430 56.400 0.050 0.000 0.976 253 E CB 0.000 29.734 29.700 0.057 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440