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 3m9b_1_K DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRLGQPPSGY DATA SEQUENCE GVLLATHDDD TVDVFTSGRK MRLTCSPNID AASLKKGQTV RLNEALTVVE DATA SEQUENCE AGTFEAVGEI STLREILADG HRALVVGHAD EERVVWLADP LIAEDLPDGL DATA SEQUENCE PEALNDDTRP RKLRPGDSLL VDTKAGYAFE RIPLVP 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.582 174.600 -0.031 0.000 1.055 52 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 52 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 53 A N 1.331 124.134 122.820 -0.027 0.000 2.229 53 A HA 0.316 4.636 4.320 -0.000 0.000 0.211 53 A C 1.854 179.395 177.584 -0.072 0.000 1.193 53 A CA 0.258 52.254 52.037 -0.069 0.000 0.879 53 A CB -0.091 18.884 19.000 -0.041 0.000 0.911 53 A HN 0.196 nan 8.150 nan 0.000 0.492 54 R N 0.813 121.327 120.500 0.025 0.000 2.093 54 R HA -0.113 4.227 4.340 -0.000 0.000 0.224 54 R C 0.946 177.268 176.300 0.038 0.000 1.101 54 R CA 1.789 57.946 56.100 0.095 0.000 0.979 54 R CB -0.493 29.857 30.300 0.084 0.000 0.877 54 R HN 0.508 nan 8.270 nan 0.000 0.441 55 D N 0.303 120.704 120.400 0.000 0.000 2.149 55 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 55 D C 1.621 177.904 176.300 -0.030 0.000 1.001 55 D CA 1.684 55.679 54.000 -0.008 0.000 0.849 55 D CB -0.043 40.748 40.800 -0.015 0.000 0.939 55 D HN 0.204 nan 8.370 nan 0.000 0.449 56 I N 0.124 120.638 120.570 -0.093 0.000 3.111 56 I HA -0.122 4.048 4.170 -0.000 0.000 0.272 56 I C 1.708 177.734 176.117 -0.152 0.000 1.268 56 I CA 0.802 62.023 61.300 -0.131 0.000 1.467 56 I CB -0.119 37.782 38.000 -0.165 0.000 1.087 56 I HN 0.163 nan 8.210 nan 0.000 0.467 57 H N -0.296 118.774 119.070 -0.000 0.000 2.329 57 H HA -0.038 4.518 4.556 0.000 0.000 0.306 57 H C 2.026 177.354 175.328 -0.000 0.000 1.062 57 H CA 1.165 57.213 56.048 -0.000 0.000 1.364 57 H CB -0.349 29.413 29.762 -0.000 0.000 1.409 57 H HN 0.343 nan 8.280 nan 0.000 0.519 58 Q N 0.714 120.591 119.800 0.129 0.000 2.028 58 Q HA -0.195 4.145 4.340 -0.000 0.000 0.213 58 Q C 2.439 178.466 176.000 0.045 0.000 1.017 58 Q CA 2.159 58.002 55.803 0.068 0.000 0.875 58 Q CB -0.171 28.594 28.738 0.044 0.000 0.962 58 Q HN 0.331 nan 8.270 nan 0.000 0.413 59 L N 0.030 121.270 121.223 0.027 0.000 1.944 59 L HA -0.235 4.105 4.340 -0.000 0.000 0.218 59 L C 2.307 179.190 176.870 0.021 0.000 1.075 59 L CA 1.743 56.592 54.840 0.015 0.000 0.767 59 L CB -0.666 41.393 42.059 0.000 0.000 0.890 59 L HN 0.325 nan 8.230 nan 0.000 0.434 60 E N -0.441 119.773 120.200 0.024 0.000 2.448 60 E HA -0.211 4.139 4.350 -0.000 0.000 0.203 60 E C 1.648 178.273 176.600 0.042 0.000 1.046 60 E CA 0.798 57.217 56.400 0.032 0.000 0.871 60 E CB -0.009 29.716 29.700 0.042 0.000 0.790 60 E HN 0.511 nan 8.360 nan 0.000 0.545 61 A N -0.354 122.494 122.820 0.046 0.000 2.324 61 A HA 0.156 4.476 4.320 -0.000 0.000 0.220 61 A C 1.786 179.384 177.584 0.024 0.000 1.209 61 A CA -0.196 51.863 52.037 0.038 0.000 0.918 61 A CB 0.300 19.326 19.000 0.044 0.000 0.959 61 A HN -0.007 nan 8.150 nan 0.000 0.507 62 R N -0.025 120.488 120.500 0.022 0.000 2.055 62 R HA 0.121 4.461 4.340 -0.000 0.000 0.226 62 R C 1.741 178.048 176.300 0.012 0.000 1.135 62 R CA 1.157 57.266 56.100 0.014 0.000 0.959 62 R CB -0.265 30.042 30.300 0.012 0.000 0.854 62 R HN 0.497 nan 8.270 nan 0.000 0.431 63 I N 1.406 121.983 120.570 0.012 0.000 2.053 63 I HA -0.355 3.815 4.170 -0.000 0.000 0.236 63 I C 1.519 177.642 176.117 0.010 0.000 1.038 63 I CA 1.657 62.963 61.300 0.010 0.000 1.304 63 I CB -0.524 37.481 38.000 0.009 0.000 1.023 63 I HN 0.212 nan 8.210 nan 0.000 0.395 64 D N 0.121 120.529 120.400 0.013 0.000 2.322 64 D HA -0.188 4.452 4.640 -0.000 0.000 0.210 64 D C 2.131 178.437 176.300 0.009 0.000 0.983 64 D CA 1.453 55.460 54.000 0.012 0.000 0.902 64 D CB -0.137 40.673 40.800 0.016 0.000 0.905 64 D HN 0.266 nan 8.370 nan 0.000 0.483 65 S N -1.286 114.419 115.700 0.009 0.000 2.468 65 S HA 0.098 4.568 4.470 -0.000 0.000 0.226 65 S C 1.889 176.493 174.600 0.005 0.000 1.051 65 S CA -0.187 58.017 58.200 0.007 0.000 0.943 65 S CB 0.041 63.245 63.200 0.007 0.000 0.810 65 S HN 0.131 nan 8.310 nan 0.000 0.509 66 L N 1.628 122.855 121.223 0.006 0.000 1.988 66 L HA 0.083 4.423 4.340 -0.000 0.000 0.207 66 L C 2.953 179.825 176.870 0.004 0.000 1.071 66 L CA 1.271 56.114 54.840 0.004 0.000 0.744 66 L CB -0.813 41.249 42.059 0.004 0.000 0.893 66 L HN 0.417 nan 8.230 nan 0.000 0.433 67 A N -0.222 122.600 122.820 0.004 0.000 2.245 67 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 67 A C 1.944 179.529 177.584 0.003 0.000 1.171 67 A CA 1.734 53.773 52.037 0.003 0.000 0.688 67 A CB -0.546 18.456 19.000 0.004 0.000 0.781 67 A HN 0.478 nan 8.150 nan 0.000 0.479 68 A N -1.782 121.040 122.820 0.003 0.000 2.508 68 A HA 0.364 4.684 4.320 -0.000 0.000 0.250 68 A C 1.746 179.331 177.584 0.002 0.000 1.208 68 A CA 0.427 52.466 52.037 0.003 0.000 0.960 68 A CB -0.046 18.956 19.000 0.003 0.000 1.099 68 A HN 0.430 nan 8.150 nan 0.000 0.542 69 R N -0.012 120.489 120.500 0.002 0.000 2.128 69 R HA 0.011 4.351 4.340 -0.000 0.000 0.211 69 R C 1.713 178.014 176.300 0.002 0.000 1.067 69 R CA 1.197 57.298 56.100 0.002 0.000 1.010 69 R CB -0.181 30.120 30.300 0.002 0.000 0.922 69 R HN 0.508 nan 8.270 nan 0.000 0.457 70 N N -0.403 118.298 118.700 0.002 0.000 2.364 70 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 70 N C 1.318 176.829 175.510 0.001 0.000 1.022 70 N CA 1.363 54.413 53.050 0.001 0.000 0.883 70 N CB 0.079 38.567 38.487 0.002 0.000 0.965 70 N HN 0.014 nan 8.380 nan 0.000 0.438 71 S N -1.069 114.632 115.700 0.001 0.000 2.517 71 S HA 0.168 4.638 4.470 -0.000 0.000 0.214 71 S C 1.480 176.081 174.600 0.001 0.000 0.991 71 S CA -0.074 58.126 58.200 0.001 0.000 0.906 71 S CB -0.041 63.160 63.200 0.001 0.000 0.789 71 S HN 0.291 nan 8.310 nan 0.000 0.513 72 K N 0.600 121.000 120.400 0.001 0.000 2.186 72 K HA 0.177 4.497 4.320 -0.000 0.000 0.202 72 K C 1.681 178.282 176.600 0.000 0.000 1.052 72 K CA 0.581 56.868 56.287 0.001 0.000 0.965 72 K CB -0.004 32.497 32.500 0.001 0.000 0.746 72 K HN 0.337 nan 8.250 nan 0.000 0.457 73 L N 0.341 121.564 121.223 0.001 0.000 2.023 73 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 73 L C 2.467 179.337 176.870 0.000 0.000 1.073 73 L CA 0.485 55.325 54.840 0.000 0.000 0.745 73 L CB -0.400 41.659 42.059 0.000 0.000 0.900 73 L HN 0.182 nan 8.230 nan 0.000 0.435 74 M N 0.113 119.713 119.600 0.000 0.000 2.190 74 M HA -0.356 4.124 4.480 -0.000 0.000 0.252 74 M C 2.213 178.513 176.300 0.000 0.000 1.076 74 M CA 1.959 57.259 55.300 0.000 0.000 1.079 74 M CB -0.970 31.630 32.600 0.000 0.000 1.303 74 M HN 0.339 nan 8.290 nan 0.000 0.412 75 E N -1.260 118.940 120.200 0.000 0.000 2.076 75 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 75 E C 1.661 178.260 176.600 -0.000 0.000 0.979 75 E CA 1.718 58.118 56.400 -0.000 0.000 0.807 75 E CB 0.084 29.784 29.700 0.000 0.000 0.761 75 E HN 0.664 nan 8.360 nan 0.000 0.454 76 T N 0.363 114.917 114.554 -0.000 0.000 2.904 76 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 76 T C 1.948 176.648 174.700 -0.000 0.000 1.059 76 T CA 0.379 62.479 62.100 -0.000 0.000 1.137 76 T CB -0.136 68.731 68.868 -0.000 0.000 0.879 76 T HN 0.097 nan 8.240 nan 0.000 0.467 77 L N 1.032 122.255 121.223 -0.000 0.000 2.217 77 L HA 0.139 4.479 4.340 -0.000 0.000 0.211 77 L C 2.308 179.178 176.870 -0.001 0.000 1.107 77 L CA 1.698 56.538 54.840 -0.000 0.000 0.783 77 L CB -0.827 41.232 42.059 -0.000 0.000 0.919 77 L HN 0.309 nan 8.230 nan 0.000 0.442 78 K N -0.110 120.290 120.400 -0.001 0.000 2.025 78 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 78 K C 1.814 178.413 176.600 -0.001 0.000 1.049 78 K CA 1.213 57.500 56.287 -0.001 0.000 0.933 78 K CB -0.036 32.464 32.500 -0.001 0.000 0.714 78 K HN 0.238 nan 8.250 nan 0.000 0.438 79 E N -0.255 119.945 120.200 -0.001 0.000 2.516 79 E HA -0.078 4.272 4.350 -0.000 0.000 0.199 79 E C 1.128 177.728 176.600 -0.001 0.000 1.069 79 E CA 0.366 56.765 56.400 -0.001 0.000 0.876 79 E CB 0.273 29.972 29.700 -0.001 0.000 0.843 79 E HN 0.392 nan 8.360 nan 0.000 0.530 80 A N 0.629 123.449 122.820 -0.001 0.000 1.924 80 A HA 0.036 4.356 4.320 -0.000 0.000 0.211 80 A C 2.104 179.687 177.584 -0.001 0.000 1.198 80 A CA 0.223 52.259 52.037 -0.001 0.000 0.657 80 A CB -0.096 18.903 19.000 -0.001 0.000 0.852 80 A HN 0.073 nan 8.150 nan 0.000 0.454 81 R N -0.200 120.299 120.500 -0.001 0.000 2.105 81 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 81 R C 2.416 178.715 176.300 -0.001 0.000 1.135 81 R CA 1.637 57.736 56.100 -0.001 0.000 0.967 81 R CB -0.246 30.053 30.300 -0.001 0.000 0.861 81 R HN 0.781 nan 8.270 nan 0.000 0.442 82 Q N 0.473 120.272 119.800 -0.001 0.000 2.369 82 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 82 Q C 1.343 177.343 176.000 -0.001 0.000 0.963 82 Q CA 1.257 57.059 55.803 -0.001 0.000 0.894 82 Q CB 0.273 29.010 28.738 -0.001 0.000 0.965 82 Q HN 0.448 nan 8.270 nan 0.000 0.475 83 Q N -0.632 119.167 119.800 -0.001 0.000 2.396 83 Q HA 0.096 4.436 4.340 -0.000 0.000 0.220 83 Q C 1.729 177.728 176.000 -0.001 0.000 0.900 83 Q CA -0.061 55.742 55.803 -0.001 0.000 0.925 83 Q CB 0.468 29.206 28.738 -0.001 0.000 1.065 83 Q HN 0.293 nan 8.270 nan 0.000 0.535 84 L N 0.666 121.888 121.223 -0.001 0.000 2.418 84 L HA 0.003 4.343 4.340 -0.000 0.000 0.218 84 L C 1.358 178.227 176.870 -0.002 0.000 1.125 84 L CA 0.846 55.685 54.840 -0.002 0.000 0.835 84 L CB -0.011 42.048 42.059 -0.001 0.000 0.953 84 L HN 0.280 nan 8.230 nan 0.000 0.454 85 L N -0.545 120.677 121.223 -0.002 0.000 2.316 85 L HA 0.142 4.482 4.340 -0.000 0.000 0.207 85 L C 2.696 179.564 176.870 -0.002 0.000 1.070 85 L CA 1.313 56.151 54.840 -0.002 0.000 0.820 85 L CB -1.426 40.632 42.059 -0.002 0.000 0.992 85 L HN 0.166 nan 8.230 nan 0.000 0.466 86 A N -0.341 122.477 122.820 -0.002 0.000 2.019 86 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 86 A C 2.184 179.766 177.584 -0.002 0.000 1.164 86 A CA 1.131 53.166 52.037 -0.002 0.000 0.644 86 A CB -0.443 18.555 19.000 -0.002 0.000 0.805 86 A HN 0.306 nan 8.150 nan 0.000 0.449 87 L N -0.548 120.673 121.223 -0.002 0.000 2.007 87 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 87 L C 2.438 179.307 176.870 -0.002 0.000 1.073 87 L CA 1.950 56.789 54.840 -0.002 0.000 0.744 87 L CB -0.947 41.110 42.059 -0.002 0.000 0.898 87 L HN 0.437 nan 8.230 nan 0.000 0.435 88 R N -0.003 120.495 120.500 -0.002 0.000 2.139 88 R HA -0.232 4.108 4.340 -0.000 0.000 0.243 88 R C 2.205 178.504 176.300 -0.003 0.000 1.145 88 R CA 1.920 58.018 56.100 -0.003 0.000 0.976 88 R CB -0.089 30.210 30.300 -0.003 0.000 0.866 88 R HN 0.641 nan 8.270 nan 0.000 0.449 89 E N 0.536 120.734 120.200 -0.003 0.000 2.047 89 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 89 E C 1.337 177.934 176.600 -0.004 0.000 0.987 89 E CA 1.202 57.599 56.400 -0.004 0.000 0.799 89 E CB -0.231 29.467 29.700 -0.004 0.000 0.752 89 E HN 0.425 nan 8.360 nan 0.000 0.449 90 E N 0.585 120.783 120.200 -0.003 0.000 2.065 90 E HA -0.204 4.146 4.350 -0.000 0.000 0.201 90 E C 2.330 178.928 176.600 -0.003 0.000 1.016 90 E CA 1.867 58.266 56.400 -0.003 0.000 0.818 90 E CB -0.120 29.579 29.700 -0.003 0.000 0.749 90 E HN 0.172 nan 8.360 nan 0.000 0.453 91 V N 1.831 121.743 119.914 -0.003 0.000 2.427 91 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 91 V C 1.719 177.811 176.094 -0.004 0.000 1.051 91 V CA 1.737 64.035 62.300 -0.003 0.000 1.048 91 V CB -0.379 31.442 31.823 -0.003 0.000 0.666 91 V HN 0.206 nan 8.190 nan 0.000 0.456 92 D N -0.352 120.045 120.400 -0.004 0.000 2.218 92 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 92 D C 2.318 178.614 176.300 -0.006 0.000 0.976 92 D CA 0.948 54.945 54.000 -0.005 0.000 0.853 92 D CB -0.123 40.674 40.800 -0.005 0.000 0.939 92 D HN 0.315 nan 8.370 nan 0.000 0.481 93 R N 0.190 120.686 120.500 -0.006 0.000 2.115 93 R HA 0.024 4.364 4.340 -0.000 0.000 0.230 93 R C 2.321 178.616 176.300 -0.007 0.000 1.111 93 R CA 0.472 56.568 56.100 -0.007 0.000 0.976 93 R CB -0.065 30.231 30.300 -0.007 0.000 0.870 93 R HN 0.163 nan 8.270 nan 0.000 0.445 94 L N -0.864 120.356 121.223 -0.006 0.000 2.275 94 L HA -0.015 4.325 4.340 -0.000 0.000 0.215 94 L C 2.327 179.194 176.870 -0.006 0.000 1.119 94 L CA 1.024 55.861 54.840 -0.005 0.000 0.790 94 L CB -0.635 41.422 42.059 -0.004 0.000 0.919 94 L HN 0.421 nan 8.230 nan 0.000 0.443 95 G N 0.369 109.165 108.800 -0.006 0.000 2.421 95 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 95 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 95 G C 0.829 175.723 174.900 -0.009 0.000 1.171 95 G CA 0.012 45.108 45.100 -0.007 0.000 0.775 95 G HN 0.554 nan 8.290 nan 0.000 0.543 96 Q N 2.083 121.877 119.800 -0.010 0.000 2.274 96 Q HA 0.271 4.610 4.340 -0.000 0.000 0.280 96 Q C -2.334 173.657 176.000 -0.015 0.000 1.047 96 Q CA -1.561 54.234 55.803 -0.013 0.000 0.907 96 Q CB 0.505 29.234 28.738 -0.015 0.000 1.171 96 Q HN 0.159 nan 8.270 nan 0.000 0.381 97 P HA 0.121 nan 4.420 nan 0.000 0.270 97 P C -2.124 175.163 177.300 -0.023 0.000 1.223 97 P CA -0.836 62.254 63.100 -0.017 0.000 0.785 97 P CB -0.134 31.555 31.700 -0.018 0.000 0.923 98 P HA 0.129 nan 4.420 nan 0.000 0.296 98 P C -0.577 176.696 177.300 -0.044 0.000 1.295 98 P CA -0.171 62.915 63.100 -0.023 0.000 0.754 98 P CB 0.402 32.096 31.700 -0.010 0.000 1.311 99 S N -1.589 114.079 115.700 -0.054 0.000 2.594 99 S HA 0.565 5.035 4.470 -0.000 0.000 0.296 99 S C 0.064 174.603 174.600 -0.101 0.000 1.124 99 S CA -0.573 57.559 58.200 -0.113 0.000 1.011 99 S CB 1.461 64.546 63.200 -0.191 0.000 1.016 99 S HN 0.720 nan 8.310 nan 0.000 0.485 100 G N 1.381 110.123 108.800 -0.096 0.000 2.476 100 G HA2 0.558 4.518 3.960 -0.000 0.000 0.269 100 G HA3 0.558 4.518 3.960 -0.000 0.000 0.269 100 G C -1.359 173.488 174.900 -0.088 0.000 1.195 100 G CA -0.028 45.047 45.100 -0.040 0.000 0.843 100 G HN 0.554 nan 8.290 nan 0.000 0.545 101 Y N -0.830 119.457 120.300 -0.020 0.000 2.602 101 Y HA 0.698 5.248 4.550 -0.000 0.000 0.342 101 Y C 0.676 176.573 175.900 -0.006 0.000 1.029 101 Y CA 0.080 58.170 58.100 -0.016 0.000 1.080 101 Y CB 2.932 41.380 38.460 -0.019 0.000 1.284 101 Y HN 0.951 nan 8.280 nan 0.000 0.485 102 G N -0.140 108.782 108.800 0.203 0.000 2.466 102 G HA2 0.480 4.440 3.960 -0.000 0.000 0.291 102 G HA3 0.480 4.440 3.960 -0.000 0.000 0.291 102 G C -2.188 172.812 174.900 0.166 0.000 1.460 102 G CA -0.819 44.373 45.100 0.153 0.000 0.791 102 G HN 0.468 nan 8.290 nan 0.000 0.505 103 V N 0.118 120.170 119.914 0.230 0.000 2.743 103 V HA 0.629 4.749 4.120 -0.000 0.000 0.301 103 V C 0.110 176.270 176.094 0.110 0.000 1.057 103 V CA -0.816 61.602 62.300 0.196 0.000 1.006 103 V CB 1.584 33.585 31.823 0.295 0.000 1.024 103 V HN 0.741 nan 8.190 nan 0.000 0.473 104 L N 2.973 124.179 121.223 -0.029 0.000 2.257 104 L HA 0.429 4.769 4.340 -0.000 0.000 0.290 104 L C 0.322 177.065 176.870 -0.212 0.000 1.044 104 L CA 0.411 55.196 54.840 -0.092 0.000 0.810 104 L CB 0.899 42.903 42.059 -0.092 0.000 1.193 104 L HN 0.551 nan 8.230 nan 0.000 0.425 105 L N 4.964 126.133 121.223 -0.091 0.000 2.388 105 L HA 0.628 4.968 4.340 -0.000 0.000 0.209 105 L C 0.343 177.098 176.870 -0.192 0.000 1.061 105 L CA 0.868 55.684 54.840 -0.040 0.000 0.834 105 L CB 0.002 42.097 42.059 0.059 0.000 1.029 105 L HN 0.771 nan 8.230 nan 0.000 0.473 106 A N -1.577 121.100 122.820 -0.239 0.000 2.565 106 A HA 0.533 4.853 4.320 -0.000 0.000 0.298 106 A C -0.436 176.960 177.584 -0.313 0.000 1.062 106 A CA -0.491 51.360 52.037 -0.309 0.000 0.723 106 A CB 0.180 18.941 19.000 -0.398 0.000 1.282 106 A HN 0.013 nan 8.150 nan 0.000 0.400 107 T N 1.001 115.437 114.554 -0.196 0.000 2.916 107 T HA 0.483 4.833 4.350 -0.000 0.000 0.303 107 T C -0.121 174.527 174.700 -0.087 0.000 1.025 107 T CA 0.137 62.166 62.100 -0.118 0.000 1.142 107 T CB 0.204 69.047 68.868 -0.042 0.000 0.947 107 T HN 0.551 nan 8.240 nan 0.000 0.544 108 H N 1.869 120.924 119.070 -0.024 0.000 2.469 108 H HA 0.256 4.812 4.556 -0.000 0.000 0.342 108 H C 0.570 175.891 175.328 -0.012 0.000 1.115 108 H CA -1.425 54.612 56.048 -0.019 0.000 1.204 108 H CB 1.515 31.269 29.762 -0.013 0.000 1.492 108 H HN 0.775 nan 8.280 nan 0.000 0.499 109 D N 0.741 121.209 120.400 0.113 0.000 2.348 109 D HA -0.082 4.558 4.640 -0.000 0.000 0.248 109 D C 0.270 176.585 176.300 0.025 0.000 1.142 109 D CA 0.197 54.225 54.000 0.047 0.000 0.904 109 D CB 0.447 41.262 40.800 0.025 0.000 0.901 109 D HN 0.403 nan 8.370 nan 0.000 0.523 110 D N 0.298 120.722 120.400 0.040 0.000 2.406 110 D HA 0.032 4.672 4.640 -0.000 0.000 0.288 110 D C -0.182 176.143 176.300 0.042 0.000 1.186 110 D CA -0.399 53.616 54.000 0.025 0.000 1.098 110 D CB 1.018 41.830 40.800 0.021 0.000 1.160 110 D HN -0.148 nan 8.370 nan 0.000 0.561 111 D N -0.897 119.526 120.400 0.038 0.000 2.395 111 D HA 0.076 4.716 4.640 -0.000 0.000 0.213 111 D C -0.216 176.110 176.300 0.043 0.000 1.110 111 D CA 0.036 54.056 54.000 0.033 0.000 0.835 111 D CB 0.368 41.179 40.800 0.019 0.000 0.965 111 D HN 0.209 nan 8.370 nan 0.000 0.505 112 T N -1.727 112.873 114.554 0.077 0.000 2.934 112 T HA 0.625 4.975 4.350 -0.000 0.000 0.283 112 T C 0.117 174.859 174.700 0.070 0.000 1.005 112 T CA -0.715 61.437 62.100 0.085 0.000 1.041 112 T CB 1.801 70.743 68.868 0.124 0.000 1.042 112 T HN -0.131 nan 8.240 nan 0.000 0.505 113 V N -0.457 119.470 119.914 0.021 0.000 2.823 113 V HA 0.581 4.701 4.120 -0.000 0.000 0.312 113 V C -0.937 175.126 176.094 -0.051 0.000 1.072 113 V CA -1.156 61.110 62.300 -0.057 0.000 0.937 113 V CB 1.877 33.670 31.823 -0.050 0.000 1.013 113 V HN 0.845 nan 8.190 nan 0.000 0.430 114 D N 2.624 122.943 120.400 -0.136 0.000 2.441 114 D HA 0.526 5.166 4.640 -0.000 0.000 0.221 114 D C 0.214 176.513 176.300 -0.001 0.000 1.156 114 D CA 0.229 54.192 54.000 -0.060 0.000 0.896 114 D CB 1.116 41.833 40.800 -0.139 0.000 1.028 114 D HN 0.649 nan 8.370 nan 0.000 0.509 115 V N 0.074 120.022 119.914 0.056 0.000 3.438 115 V HA 0.616 4.736 4.120 -0.000 0.000 0.298 115 V C -0.298 175.939 176.094 0.239 0.000 1.148 115 V CA -1.014 61.351 62.300 0.108 0.000 0.994 115 V CB 1.300 33.168 31.823 0.076 0.000 1.236 115 V HN 0.224 nan 8.190 nan 0.000 0.455 116 F N -0.053 119.934 119.950 0.061 0.000 2.671 116 F HA 0.619 5.146 4.527 -0.000 0.000 0.332 116 F C 0.209 176.057 175.800 0.080 0.000 1.189 116 F CA 0.224 58.275 58.000 0.085 0.000 0.988 116 F CB 1.711 40.789 39.000 0.129 0.000 1.258 116 F HN 0.806 nan 8.300 nan 0.000 0.471 117 T N 1.192 115.590 114.554 -0.260 0.000 2.818 117 T HA 0.193 4.543 4.350 -0.000 0.000 0.177 117 T C 0.648 175.214 174.700 -0.223 0.000 0.760 117 T CA 0.411 62.419 62.100 -0.153 0.000 1.490 117 T CB -0.017 68.814 68.868 -0.061 0.000 2.555 117 T HN 0.293 nan 8.240 nan 0.000 0.410 118 S N 0.848 116.445 115.700 -0.171 0.000 3.227 118 S HA 0.432 4.902 4.470 -0.000 0.000 0.249 118 S C 1.260 175.750 174.600 -0.183 0.000 1.322 118 S CA 0.386 58.510 58.200 -0.126 0.000 1.253 118 S CB -0.712 62.444 63.200 -0.073 0.000 1.076 118 S HN 1.100 nan 8.310 nan 0.000 0.471 119 G N 2.095 110.691 108.800 -0.340 0.000 2.268 119 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.240 119 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.240 119 G C 0.224 174.828 174.900 -0.495 0.000 1.010 119 G CA 0.057 44.937 45.100 -0.367 0.000 0.618 119 G HN 0.652 nan 8.290 nan 0.000 0.516 120 R N -0.112 120.136 120.500 -0.419 0.000 2.843 120 R HA 0.808 5.148 4.340 -0.000 0.000 0.232 120 R C -0.086 176.100 176.300 -0.191 0.000 1.305 120 R CA -0.689 55.283 56.100 -0.213 0.000 1.096 120 R CB 0.815 31.084 30.300 -0.052 0.000 1.455 120 R HN 0.151 nan 8.270 nan 0.000 0.520 121 K N 1.464 121.951 120.400 0.144 0.000 2.347 121 K HA 0.316 4.636 4.320 -0.000 0.000 0.262 121 K C -0.980 175.712 176.600 0.154 0.000 1.052 121 K CA -0.296 56.173 56.287 0.303 0.000 0.946 121 K CB 0.703 33.410 32.500 0.346 0.000 1.220 121 K HN 0.557 nan 8.250 nan 0.000 0.450 122 M N 2.442 122.109 119.600 0.113 0.000 2.664 122 M HA 0.497 4.977 4.480 -0.000 0.000 0.314 122 M C -0.341 176.002 176.300 0.073 0.000 1.200 122 M CA -1.041 54.303 55.300 0.074 0.000 0.916 122 M CB 2.147 34.769 32.600 0.036 0.000 1.717 122 M HN 0.280 nan 8.290 nan 0.000 0.470 123 R N 2.536 123.076 120.500 0.067 0.000 2.295 123 R HA 0.802 5.142 4.340 -0.000 0.000 0.324 123 R C -1.491 174.840 176.300 0.051 0.000 0.968 123 R CA -0.421 55.720 56.100 0.068 0.000 0.837 123 R CB 1.043 31.405 30.300 0.103 0.000 1.133 123 R HN 0.779 nan 8.270 nan 0.000 0.450 124 L N -0.453 120.794 121.223 0.040 0.000 2.469 124 L HA 0.649 4.989 4.340 -0.000 0.000 0.256 124 L C -0.304 176.578 176.870 0.021 0.000 1.006 124 L CA -1.180 53.676 54.840 0.026 0.000 0.832 124 L CB 2.061 44.128 42.059 0.014 0.000 1.421 124 L HN 0.439 nan 8.230 nan 0.000 0.410 125 T N -1.727 112.835 114.554 0.014 0.000 2.868 125 T HA 0.476 4.826 4.350 -0.000 0.000 0.292 125 T C 0.105 174.806 174.700 0.001 0.000 1.028 125 T CA -0.468 61.638 62.100 0.011 0.000 1.059 125 T CB 1.111 69.983 68.868 0.007 0.000 0.991 125 T HN 0.663 nan 8.240 nan 0.000 0.531 126 C N 1.493 120.793 119.300 0.000 0.000 2.364 126 C HA 0.670 5.130 4.460 -0.000 0.000 0.356 126 C C 1.163 176.147 174.990 -0.010 0.000 1.201 126 C CA -0.624 58.390 59.018 -0.008 0.000 2.227 126 C CB 1.213 28.949 27.740 -0.007 0.000 2.387 126 C HN 1.009 nan 8.230 nan 0.000 0.546 127 S N 2.034 117.724 115.700 -0.016 0.000 2.505 127 S HA 0.182 4.652 4.470 -0.000 0.000 0.276 127 S C -1.306 173.286 174.600 -0.013 0.000 1.274 127 S CA -0.817 57.373 58.200 -0.017 0.000 1.053 127 S CB 0.533 63.719 63.200 -0.023 0.000 0.919 127 S HN 0.583 nan 8.310 nan 0.000 0.490 128 P HA -0.186 nan 4.420 nan 0.000 0.221 128 P C 0.524 177.819 177.300 -0.009 0.000 1.149 128 P CA 1.335 64.430 63.100 -0.008 0.000 0.824 128 P CB -0.104 31.591 31.700 -0.008 0.000 0.763 129 N N -1.572 117.121 118.700 -0.013 0.000 2.177 129 N HA 0.054 4.794 4.740 -0.000 0.000 0.218 129 N C 0.079 175.581 175.510 -0.015 0.000 1.182 129 N CA -0.370 52.673 53.050 -0.013 0.000 0.882 129 N CB -0.501 37.978 38.487 -0.014 0.000 1.052 129 N HN 0.088 nan 8.380 nan 0.000 0.519 130 I N -3.345 117.216 120.570 -0.016 0.000 2.863 130 I HA 0.460 4.630 4.170 -0.000 0.000 0.311 130 I C -0.030 176.079 176.117 -0.013 0.000 1.026 130 I CA -1.019 60.271 61.300 -0.017 0.000 1.077 130 I CB 0.866 38.852 38.000 -0.022 0.000 1.262 130 I HN -0.250 nan 8.210 nan 0.000 0.461 131 D N 3.350 123.742 120.400 -0.012 0.000 2.482 131 D HA 0.181 4.821 4.640 -0.000 0.000 0.244 131 D C 1.481 177.777 176.300 -0.005 0.000 1.242 131 D CA 0.993 54.989 54.000 -0.008 0.000 1.097 131 D CB 0.535 41.332 40.800 -0.006 0.000 1.109 131 D HN 0.833 nan 8.370 nan 0.000 0.510 132 A N 3.688 126.506 122.820 -0.003 0.000 1.751 132 A HA -0.355 3.965 4.320 -0.000 0.000 0.294 132 A C 1.723 179.308 177.584 0.002 0.000 3.164 132 A CA 3.088 55.125 52.037 0.001 0.000 0.852 132 A CB -0.615 18.387 19.000 0.004 0.000 0.808 132 A HN 0.697 nan 8.150 nan 0.000 0.555 133 A N -2.991 119.830 122.820 0.003 0.000 2.664 133 A HA 0.472 4.792 4.320 -0.000 0.000 0.222 133 A C 1.364 178.950 177.584 0.004 0.000 1.320 133 A CA 1.263 53.302 52.037 0.004 0.000 1.029 133 A CB -0.274 18.732 19.000 0.010 0.000 1.318 133 A HN 1.524 nan 8.150 nan 0.000 0.589 134 S N 1.283 116.985 115.700 0.004 0.000 2.763 134 S HA 0.372 4.842 4.470 -0.000 0.000 0.237 134 S C 0.553 175.156 174.600 0.005 0.000 0.966 134 S CA -0.379 57.826 58.200 0.008 0.000 1.017 134 S CB -1.256 61.948 63.200 0.008 0.000 0.780 134 S HN 0.647 nan 8.310 nan 0.000 0.476 135 L N -1.267 119.955 121.223 -0.001 0.000 2.357 135 L HA 0.751 5.091 4.340 -0.000 0.000 0.273 135 L C -0.643 176.233 176.870 0.010 0.000 1.080 135 L CA -1.097 53.739 54.840 -0.006 0.000 0.803 135 L CB 0.660 42.705 42.059 -0.024 0.000 1.174 135 L HN -0.153 nan 8.230 nan 0.000 0.443 136 K N 1.731 122.153 120.400 0.036 0.000 2.159 136 K HA 0.311 4.631 4.320 -0.000 0.000 0.266 136 K C -0.554 176.091 176.600 0.074 0.000 0.975 136 K CA -0.560 55.779 56.287 0.086 0.000 0.865 136 K CB 1.325 33.935 32.500 0.183 0.000 1.087 136 K HN 0.411 nan 8.250 nan 0.000 0.446 137 K N 1.719 122.138 120.400 0.031 0.000 2.320 137 K HA -0.060 4.260 4.320 -0.000 0.000 0.269 137 K C 0.408 176.916 176.600 -0.154 0.000 1.182 137 K CA 1.114 57.373 56.287 -0.046 0.000 1.190 137 K CB -0.450 32.069 32.500 0.031 0.000 0.850 137 K HN 0.961 nan 8.250 nan 0.000 0.467 138 G N 2.261 110.854 108.800 -0.346 0.000 2.141 138 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.164 138 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.164 138 G C -0.057 174.952 174.900 0.182 0.000 1.009 138 G CA -0.168 44.573 45.100 -0.598 0.000 0.677 138 G HN 0.656 nan 8.290 nan 0.000 0.508 139 Q N 0.069 119.986 119.800 0.194 0.000 2.249 139 Q HA 0.665 5.005 4.340 -0.000 0.000 0.226 139 Q C -0.296 175.703 176.000 -0.000 0.000 0.983 139 Q CA -0.207 55.602 55.803 0.010 0.000 0.930 139 Q CB 0.633 29.132 28.738 -0.398 0.000 1.193 139 Q HN 0.209 nan 8.270 nan 0.000 0.508 140 T N 0.962 115.474 114.554 -0.070 0.000 2.749 140 T HA 0.432 4.782 4.350 -0.000 0.000 0.295 140 T C 0.254 174.982 174.700 0.047 0.000 0.936 140 T CA -0.757 61.351 62.100 0.014 0.000 1.060 140 T CB 0.762 69.608 68.868 -0.036 0.000 0.904 140 T HN 0.547 nan 8.240 nan 0.000 0.500 141 V N 1.486 121.457 119.914 0.094 0.000 3.177 141 V HA 0.761 4.881 4.120 -0.000 0.000 0.319 141 V C -0.221 175.914 176.094 0.069 0.000 1.125 141 V CA -1.488 60.849 62.300 0.061 0.000 1.029 141 V CB 1.946 33.770 31.823 0.002 0.000 1.119 141 V HN 0.835 nan 8.190 nan 0.000 0.452 142 R N 0.399 120.831 120.500 -0.113 0.000 2.832 142 R HA 0.891 5.231 4.340 -0.000 0.000 0.271 142 R C -1.737 174.425 176.300 -0.231 0.000 0.996 142 R CA -0.879 54.984 56.100 -0.395 0.000 0.977 142 R CB 1.796 31.782 30.300 -0.525 0.000 1.168 142 R HN 0.836 nan 8.270 nan 0.000 0.482 143 L N 2.598 123.677 121.223 -0.240 0.000 2.526 143 L HA 0.330 4.670 4.340 -0.000 0.000 0.263 143 L C -0.440 176.357 176.870 -0.121 0.000 0.943 143 L CA -1.015 53.747 54.840 -0.131 0.000 0.859 143 L CB 1.962 43.973 42.059 -0.079 0.000 1.313 143 L HN 0.772 nan 8.230 nan 0.000 0.406 144 N N 0.655 119.302 118.700 -0.088 0.000 2.385 144 N HA 0.095 4.835 4.740 -0.000 0.000 0.291 144 N C 0.658 176.136 175.510 -0.053 0.000 1.298 144 N CA -0.223 52.783 53.050 -0.073 0.000 0.955 144 N CB 0.272 38.724 38.487 -0.059 0.000 1.096 144 N HN 0.684 nan 8.380 nan 0.000 0.543 145 E N -1.274 118.902 120.200 -0.041 0.000 2.072 145 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 145 E C 0.854 177.438 176.600 -0.026 0.000 0.985 145 E CA 1.100 57.482 56.400 -0.031 0.000 0.801 145 E CB -0.247 29.438 29.700 -0.025 0.000 0.750 145 E HN 0.672 nan 8.360 nan 0.000 0.452 146 A N 0.380 123.185 122.820 -0.024 0.000 2.411 146 A HA 0.238 4.558 4.320 -0.000 0.000 0.251 146 A C 0.056 177.628 177.584 -0.019 0.000 1.317 146 A CA -0.219 51.807 52.037 -0.018 0.000 0.904 146 A CB -0.441 18.550 19.000 -0.015 0.000 0.993 146 A HN 0.336 nan 8.150 nan 0.000 0.504 147 L N -0.726 120.482 121.223 -0.025 0.000 3.177 147 L HA -0.155 4.185 4.340 -0.000 0.000 0.640 147 L C -0.498 176.360 176.870 -0.021 0.000 1.018 147 L CA 0.874 55.699 54.840 -0.025 0.000 1.288 147 L CB -2.020 40.028 42.059 -0.018 0.000 1.594 147 L HN 0.245 nan 8.230 nan 0.000 0.796 148 T N 1.460 115.997 114.554 -0.029 0.000 3.842 148 T HA 0.402 4.752 4.350 -0.000 0.000 0.336 148 T C 0.121 174.800 174.700 -0.036 0.000 0.900 148 T CA -0.606 61.479 62.100 -0.025 0.000 1.022 148 T CB 1.248 70.102 68.868 -0.023 0.000 1.068 148 T HN 0.275 nan 8.240 nan 0.000 0.464 149 V N 3.073 122.968 119.914 -0.032 0.000 3.178 149 V HA 0.203 4.323 4.120 -0.000 0.000 0.306 149 V C 1.520 177.584 176.094 -0.050 0.000 1.107 149 V CA 0.354 62.628 62.300 -0.044 0.000 1.195 149 V CB 0.860 32.664 31.823 -0.032 0.000 0.993 149 V HN 0.863 nan 8.190 nan 0.000 0.493 150 V N -1.350 118.525 119.914 -0.065 0.000 3.509 150 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 150 V C -0.038 176.019 176.094 -0.061 0.000 1.618 150 V CA 0.143 62.406 62.300 -0.062 0.000 1.088 150 V CB -0.202 31.577 31.823 -0.073 0.000 0.909 150 V HN 0.900 nan 8.190 nan 0.000 0.429 151 E N -0.287 119.876 120.200 -0.063 0.000 2.429 151 E HA 0.785 5.135 4.350 -0.000 0.000 0.280 151 E C -0.937 175.637 176.600 -0.044 0.000 1.068 151 E CA -0.079 56.291 56.400 -0.051 0.000 0.837 151 E CB 2.293 31.960 29.700 -0.055 0.000 1.357 151 E HN 0.432 nan 8.360 nan 0.000 0.455 152 A N 0.128 122.923 122.820 -0.042 0.000 2.352 152 A HA 0.991 5.311 4.320 -0.000 0.000 0.299 152 A C 0.058 177.608 177.584 -0.056 0.000 1.160 152 A CA 0.267 52.269 52.037 -0.058 0.000 0.933 152 A CB 1.385 20.342 19.000 -0.072 0.000 1.387 152 A HN 0.627 nan 8.150 nan 0.000 0.487 153 G N -2.020 106.713 108.800 -0.111 0.000 2.677 153 G HA2 0.528 4.488 3.960 -0.000 0.000 0.283 153 G HA3 0.528 4.488 3.960 -0.000 0.000 0.283 153 G C -0.226 174.523 174.900 -0.251 0.000 1.221 153 G CA 0.472 45.505 45.100 -0.111 0.000 0.851 153 G HN 0.858 nan 8.290 nan 0.000 0.504 154 T N -0.302 114.112 114.554 -0.233 0.000 2.994 154 T HA 0.586 4.936 4.350 -0.000 0.000 0.322 154 T C -0.958 173.450 174.700 -0.488 0.000 1.199 154 T CA 0.111 62.039 62.100 -0.287 0.000 0.945 154 T CB 0.353 69.148 68.868 -0.121 0.000 1.754 154 T HN 0.154 nan 8.240 nan 0.000 0.571 155 F N 1.036 120.977 119.950 -0.014 0.000 2.449 155 F HA 0.439 4.966 4.527 -0.000 0.000 0.342 155 F C 0.350 176.046 175.800 -0.172 0.000 1.127 155 F CA -1.458 56.533 58.000 -0.015 0.000 0.975 155 F CB 1.153 40.212 39.000 0.099 0.000 1.146 155 F HN 0.429 nan 8.300 nan 0.000 0.444 156 E N 2.092 122.159 120.200 -0.222 0.000 2.966 156 E HA 0.138 4.488 4.350 -0.000 0.000 0.254 156 E C 0.276 176.677 176.600 -0.333 0.000 0.923 156 E CA 0.543 56.681 56.400 -0.437 0.000 0.960 156 E CB 0.506 29.721 29.700 -0.808 0.000 0.901 156 E HN 0.658 nan 8.360 nan 0.000 0.525 157 A N 3.878 126.595 122.820 -0.172 0.000 2.503 157 A HA 0.342 4.662 4.320 -0.000 0.000 0.263 157 A C -0.622 176.928 177.584 -0.057 0.000 1.258 157 A CA 0.191 52.184 52.037 -0.073 0.000 0.936 157 A CB 0.112 19.090 19.000 -0.036 0.000 1.070 157 A HN 0.403 nan 8.150 nan 0.000 0.522 158 V N -4.130 115.734 119.914 -0.084 0.000 2.851 158 V HA 0.955 5.075 4.120 -0.000 0.000 0.307 158 V C -0.005 176.068 176.094 -0.035 0.000 1.129 158 V CA -0.087 62.186 62.300 -0.045 0.000 0.932 158 V CB 0.924 32.718 31.823 -0.049 0.000 1.024 158 V HN 1.166 nan 8.190 nan 0.000 0.426 159 G N 2.286 111.088 108.800 0.002 0.000 2.455 159 G HA2 0.326 4.286 3.960 -0.000 0.000 0.223 159 G HA3 0.326 4.286 3.960 -0.000 0.000 0.223 159 G C -1.209 173.720 174.900 0.048 0.000 1.226 159 G CA -0.174 44.944 45.100 0.029 0.000 0.948 159 G HN 1.014 nan 8.290 nan 0.000 0.478 160 E N -0.308 119.938 120.200 0.076 0.000 2.373 160 E HA 0.462 4.812 4.350 -0.000 0.000 0.263 160 E C -0.436 176.211 176.600 0.078 0.000 1.073 160 E CA -0.453 55.995 56.400 0.080 0.000 0.894 160 E CB 0.546 30.307 29.700 0.102 0.000 1.008 160 E HN 0.256 nan 8.360 nan 0.000 0.420 161 I N 2.432 123.042 120.570 0.067 0.000 2.436 161 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 161 I C -0.375 175.779 176.117 0.061 0.000 1.010 161 I CA -0.410 60.925 61.300 0.059 0.000 1.098 161 I CB 1.202 39.227 38.000 0.043 0.000 1.266 161 I HN 0.348 nan 8.210 nan 0.000 0.434 162 S N 3.309 119.039 115.700 0.051 0.000 2.634 162 S HA 0.731 5.201 4.470 -0.000 0.000 0.296 162 S C -0.017 174.598 174.600 0.025 0.000 1.104 162 S CA -0.640 57.584 58.200 0.039 0.000 0.920 162 S CB 2.344 65.562 63.200 0.030 0.000 1.111 162 S HN 0.691 nan 8.310 nan 0.000 0.493 163 T N 0.257 114.821 114.554 0.016 0.000 2.934 163 T HA 0.633 4.983 4.350 -0.000 0.000 0.283 163 T C -0.645 174.053 174.700 -0.004 0.000 1.005 163 T CA -0.746 61.358 62.100 0.007 0.000 1.041 163 T CB 0.719 69.590 68.868 0.005 0.000 1.042 163 T HN 0.292 nan 8.240 nan 0.000 0.505 164 L N 1.655 122.873 121.223 -0.008 0.000 2.265 164 L HA 0.592 4.932 4.340 -0.000 0.000 0.289 164 L C 0.972 177.830 176.870 -0.020 0.000 1.033 164 L CA -0.801 54.030 54.840 -0.016 0.000 0.814 164 L CB 1.067 43.117 42.059 -0.016 0.000 1.203 164 L HN 0.750 nan 8.230 nan 0.000 0.423 165 R N 2.943 123.428 120.500 -0.026 0.000 2.105 165 R HA 0.235 4.575 4.340 -0.000 0.000 0.214 165 R C -0.553 175.731 176.300 -0.027 0.000 1.091 165 R CA 1.271 57.355 56.100 -0.026 0.000 1.007 165 R CB 0.375 30.657 30.300 -0.030 0.000 0.912 165 R HN 0.818 nan 8.270 nan 0.000 0.450 166 E N -1.041 119.139 120.200 -0.033 0.000 2.431 166 E HA 0.203 4.553 4.350 -0.000 0.000 0.287 166 E C -1.099 175.477 176.600 -0.039 0.000 1.032 166 E CA -0.761 55.620 56.400 -0.032 0.000 0.839 166 E CB 0.640 30.322 29.700 -0.030 0.000 1.218 166 E HN -0.048 nan 8.360 nan 0.000 0.424 167 I N 1.351 121.899 120.570 -0.036 0.000 3.138 167 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 167 I C 0.292 176.385 176.117 -0.040 0.000 1.148 167 I CA -0.447 60.829 61.300 -0.040 0.000 1.315 167 I CB 0.096 38.074 38.000 -0.037 0.000 1.426 167 I HN 0.464 nan 8.210 nan 0.000 0.615 168 L N 2.234 123.433 121.223 -0.040 0.000 2.334 168 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 168 L C 1.356 178.213 176.870 -0.022 0.000 1.020 168 L CA -0.583 54.233 54.840 -0.041 0.000 0.812 168 L CB 1.720 43.740 42.059 -0.065 0.000 1.264 168 L HN 0.948 nan 8.230 nan 0.000 0.439 169 A N 2.367 125.174 122.820 -0.022 0.000 2.028 169 A HA -0.369 3.951 4.320 -0.000 0.000 0.296 169 A C 1.525 179.116 177.584 0.012 0.000 3.464 169 A CA 2.818 54.849 52.037 -0.008 0.000 1.008 169 A CB -1.424 17.568 19.000 -0.014 0.000 0.658 169 A HN 0.952 nan 8.150 nan 0.000 0.482 170 D N -1.709 118.713 120.400 0.037 0.000 2.289 170 D HA 0.278 4.918 4.640 -0.000 0.000 0.207 170 D C 1.298 177.658 176.300 0.099 0.000 0.966 170 D CA 1.489 55.543 54.000 0.089 0.000 0.868 170 D CB -0.404 40.482 40.800 0.143 0.000 0.943 170 D HN 1.786 nan 8.370 nan 0.000 0.514 171 G N 0.316 109.146 108.800 0.050 0.000 2.138 171 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.193 171 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.193 171 G C 0.577 175.384 174.900 -0.156 0.000 0.998 171 G CA 0.132 45.201 45.100 -0.052 0.000 0.668 171 G HN 0.437 nan 8.290 nan 0.000 0.516 172 H N -0.532 118.566 119.070 0.047 0.000 2.926 172 H HA 0.195 4.751 4.556 -0.000 0.000 0.249 172 H C 1.325 176.708 175.328 0.092 0.000 0.963 172 H CA 0.378 56.494 56.048 0.114 0.000 1.158 172 H CB 0.861 30.755 29.762 0.219 0.000 1.445 172 H HN 0.358 nan 8.280 nan 0.000 0.452 173 R N 0.952 121.502 120.500 0.082 0.000 2.532 173 R HA 0.645 4.985 4.340 -0.000 0.000 0.295 173 R C -0.522 175.713 176.300 -0.108 0.000 0.968 173 R CA -0.487 55.535 56.100 -0.131 0.000 0.916 173 R CB 2.216 32.325 30.300 -0.318 0.000 1.124 173 R HN 0.046 nan 8.270 nan 0.000 0.463 174 A N 2.650 125.393 122.820 -0.129 0.000 2.311 174 A HA 0.561 4.881 4.320 -0.000 0.000 0.334 174 A C -1.071 176.440 177.584 -0.121 0.000 1.139 174 A CA -0.736 51.240 52.037 -0.102 0.000 0.830 174 A CB 1.059 20.014 19.000 -0.075 0.000 1.234 174 A HN 0.646 nan 8.150 nan 0.000 0.483 175 L N 2.245 123.413 121.223 -0.092 0.000 2.276 175 L HA 0.642 4.982 4.340 -0.000 0.000 0.286 175 L C -0.875 175.956 176.870 -0.066 0.000 1.024 175 L CA -0.350 54.437 54.840 -0.088 0.000 0.826 175 L CB 1.228 43.242 42.059 -0.075 0.000 1.211 175 L HN 0.535 nan 8.230 nan 0.000 0.422 176 V N 3.655 123.531 119.914 -0.063 0.000 2.815 176 V HA 0.719 4.839 4.120 -0.000 0.000 0.314 176 V C 0.052 176.124 176.094 -0.037 0.000 1.064 176 V CA -0.839 61.436 62.300 -0.042 0.000 0.952 176 V CB 1.491 33.295 31.823 -0.033 0.000 1.020 176 V HN 0.578 nan 8.190 nan 0.000 0.439 177 V N 0.424 120.323 119.914 -0.025 0.000 2.713 177 V HA 1.025 5.145 4.120 -0.000 0.000 0.307 177 V C 0.549 176.636 176.094 -0.011 0.000 1.052 177 V CA 0.456 62.741 62.300 -0.025 0.000 0.967 177 V CB 1.017 32.828 31.823 -0.021 0.000 1.019 177 V HN 1.145 nan 8.190 nan 0.000 0.459 178 G N 1.304 110.092 108.800 -0.020 0.000 2.945 178 G HA2 0.369 4.329 3.960 -0.000 0.000 0.156 178 G HA3 0.369 4.329 3.960 -0.000 0.000 0.156 178 G C 0.481 175.395 174.900 0.025 0.000 1.375 178 G CA 0.427 45.527 45.100 -0.000 0.000 1.039 178 G HN 1.236 nan 8.290 nan 0.000 0.586 179 H N -1.164 117.909 119.070 0.006 0.000 2.451 179 H HA 0.596 5.152 4.556 0.000 0.000 0.294 179 H C 0.968 176.299 175.328 0.004 0.000 1.028 179 H CA 0.804 56.856 56.048 0.007 0.000 1.349 179 H CB -0.263 29.505 29.762 0.011 0.000 1.444 179 H HN 0.547 nan 8.280 nan 0.000 0.538 180 A N 0.417 122.999 122.820 -0.397 0.000 2.288 180 A HA 0.323 4.643 4.320 -0.000 0.000 0.328 180 A C 0.051 177.539 177.584 -0.160 0.000 1.123 180 A CA -0.222 51.713 52.037 -0.171 0.000 0.861 180 A CB 0.734 19.615 19.000 -0.199 0.000 1.272 180 A HN 0.324 nan 8.150 nan 0.000 0.490 181 D N 0.632 120.981 120.400 -0.085 0.000 2.400 181 D HA -0.006 4.634 4.640 -0.000 0.000 0.242 181 D C 0.435 176.695 176.300 -0.067 0.000 1.077 181 D CA 0.973 54.938 54.000 -0.059 0.000 0.943 181 D CB -0.312 40.466 40.800 -0.037 0.000 0.882 181 D HN 0.741 nan 8.370 nan 0.000 0.529 182 E N 0.740 120.884 120.200 -0.094 0.000 2.392 182 E HA 0.146 4.496 4.350 -0.000 0.000 0.264 182 E C -0.405 176.157 176.600 -0.063 0.000 1.024 182 E CA -0.168 56.187 56.400 -0.076 0.000 0.903 182 E CB 0.650 30.300 29.700 -0.084 0.000 0.963 182 E HN 0.115 nan 8.360 nan 0.000 0.432 183 E N 3.015 123.182 120.200 -0.055 0.000 2.133 183 E HA 0.369 4.719 4.350 -0.000 0.000 0.274 183 E C -0.565 175.998 176.600 -0.062 0.000 0.930 183 E CA -0.689 55.678 56.400 -0.054 0.000 0.770 183 E CB 1.545 31.215 29.700 -0.050 0.000 1.104 183 E HN 0.416 nan 8.360 nan 0.000 0.403 184 R N 1.274 121.734 120.500 -0.067 0.000 2.888 184 R HA 0.643 4.983 4.340 -0.000 0.000 0.266 184 R C -1.101 175.133 176.300 -0.110 0.000 1.020 184 R CA -1.055 54.995 56.100 -0.085 0.000 0.963 184 R CB 1.998 32.254 30.300 -0.074 0.000 1.197 184 R HN 0.201 nan 8.270 nan 0.000 0.481 185 V N 2.428 122.250 119.914 -0.153 0.000 2.407 185 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 185 V C -0.694 175.219 176.094 -0.302 0.000 1.018 185 V CA -0.554 61.622 62.300 -0.207 0.000 0.842 185 V CB 1.802 33.493 31.823 -0.220 0.000 0.996 185 V HN 0.453 nan 8.190 nan 0.000 0.426 186 V N 3.069 122.806 119.914 -0.294 0.000 2.864 186 V HA 0.537 4.657 4.120 -0.000 0.000 0.314 186 V C -0.603 175.245 176.094 -0.410 0.000 1.073 186 V CA -1.332 60.767 62.300 -0.335 0.000 0.956 186 V CB 1.890 33.600 31.823 -0.189 0.000 1.023 186 V HN 0.850 nan 8.190 nan 0.000 0.435 187 W N 2.174 123.181 121.300 -0.488 0.000 2.170 187 W HA 0.543 5.203 4.660 -0.000 0.000 0.336 187 W C -0.074 176.218 176.519 -0.378 0.000 1.283 187 W CA -0.273 56.729 57.345 -0.573 0.000 1.224 187 W CB 0.285 28.960 29.460 -1.308 0.000 1.132 187 W HN 0.374 nan 8.180 nan 0.000 0.571 188 L N 3.041 124.329 121.223 0.107 0.000 2.357 188 L HA 0.658 4.998 4.340 -0.000 0.000 0.273 188 L C 0.518 177.491 176.870 0.172 0.000 1.080 188 L CA -0.825 54.061 54.840 0.077 0.000 0.803 188 L CB 0.746 42.820 42.059 0.026 0.000 1.174 188 L HN 0.536 nan 8.230 nan 0.000 0.443 189 A N 0.990 123.838 122.820 0.046 0.000 2.306 189 A HA 0.377 4.697 4.320 -0.000 0.000 0.330 189 A C 0.351 177.879 177.584 -0.093 0.000 1.146 189 A CA -0.529 51.503 52.037 -0.009 0.000 0.827 189 A CB 0.727 19.577 19.000 -0.250 0.000 1.178 189 A HN 0.862 nan 8.150 nan 0.000 0.490 190 D N 1.115 121.496 120.400 -0.033 0.000 2.230 190 D HA -0.164 4.476 4.640 -0.000 0.000 0.189 190 D C -1.151 175.115 176.300 -0.057 0.000 1.006 190 D CA 2.648 56.645 54.000 -0.005 0.000 0.853 190 D CB -1.132 39.704 40.800 0.061 0.000 0.959 190 D HN 0.451 nan 8.370 nan 0.000 0.449 191 P HA -0.045 nan 4.420 nan 0.000 0.249 191 P C 0.538 177.780 177.300 -0.097 0.000 1.227 191 P CA 0.777 63.820 63.100 -0.096 0.000 0.753 191 P CB -0.124 31.483 31.700 -0.155 0.000 0.966 192 L N -1.925 119.241 121.223 -0.096 0.000 2.575 192 L HA 0.149 4.489 4.340 -0.000 0.000 0.228 192 L C 1.237 178.077 176.870 -0.050 0.000 1.075 192 L CA 0.422 55.221 54.840 -0.069 0.000 0.867 192 L CB -0.072 41.945 42.059 -0.070 0.000 1.097 192 L HN -0.057 nan 8.230 nan 0.000 0.485 193 I N -3.188 117.352 120.570 -0.050 0.000 3.817 193 I HA 0.512 4.682 4.170 -0.000 0.000 0.325 193 I C 0.785 176.876 176.117 -0.042 0.000 1.550 193 I CA -1.103 60.165 61.300 -0.054 0.000 1.100 193 I CB -0.623 37.325 38.000 -0.086 0.000 1.216 193 I HN -0.112 nan 8.210 nan 0.000 0.481 194 A N 0.967 123.772 122.820 -0.024 0.000 2.482 194 A HA 0.219 4.539 4.320 -0.000 0.000 0.249 194 A C 1.473 179.050 177.584 -0.011 0.000 1.114 194 A CA 0.305 52.337 52.037 -0.009 0.000 0.797 194 A CB 0.295 19.298 19.000 0.005 0.000 1.067 194 A HN 0.413 nan 8.150 nan 0.000 0.514 195 E N 0.433 120.631 120.200 -0.003 0.000 2.028 195 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 195 E C 0.157 176.755 176.600 -0.003 0.000 0.984 195 E CA 1.383 57.781 56.400 -0.004 0.000 0.800 195 E CB -0.379 29.322 29.700 0.002 0.000 0.758 195 E HN 0.806 nan 8.360 nan 0.000 0.448 196 D N 0.772 121.173 120.400 0.001 0.000 2.619 196 D HA 0.136 4.776 4.640 -0.000 0.000 0.224 196 D C -0.313 175.988 176.300 0.001 0.000 1.133 196 D CA 0.007 54.008 54.000 0.002 0.000 1.017 196 D CB -0.591 40.212 40.800 0.006 0.000 1.077 196 D HN -0.034 nan 8.370 nan 0.000 0.503 197 L N 1.597 122.818 121.223 -0.003 0.000 2.372 197 L HA 0.363 4.703 4.340 -0.000 0.000 0.273 197 L C -2.228 174.640 176.870 -0.004 0.000 0.989 197 L CA -2.172 52.665 54.840 -0.004 0.000 0.841 197 L CB 1.998 44.052 42.059 -0.008 0.000 1.225 197 L HN -0.071 nan 8.230 nan 0.000 0.414 198 P HA -0.113 nan 4.420 nan 0.000 0.259 198 P C 0.413 177.710 177.300 -0.004 0.000 1.155 198 P CA 0.249 63.348 63.100 -0.002 0.000 0.759 198 P CB 0.532 32.232 31.700 -0.000 0.000 0.753 199 D N 2.460 122.857 120.400 -0.004 0.000 2.280 199 D HA -0.196 4.444 4.640 -0.000 0.000 0.206 199 D C 1.656 177.953 176.300 -0.005 0.000 0.988 199 D CA 2.099 56.095 54.000 -0.005 0.000 0.886 199 D CB 0.044 40.842 40.800 -0.005 0.000 0.914 199 D HN 0.677 nan 8.370 nan 0.000 0.473 200 G N -0.841 107.957 108.800 -0.003 0.000 2.659 200 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.202 200 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.202 200 G C 0.309 175.208 174.900 -0.002 0.000 1.186 200 G CA -0.083 45.016 45.100 -0.003 0.000 0.783 200 G HN 0.372 nan 8.290 nan 0.000 0.521 201 L N -0.754 120.468 121.223 -0.002 0.000 0.586 201 L HA -0.089 4.251 4.340 -0.000 0.000 0.356 201 L C -1.043 175.826 176.870 -0.002 0.000 0.937 201 L CA 0.084 54.923 54.840 -0.002 0.000 1.223 201 L CB -0.952 41.106 42.059 -0.001 0.000 0.018 201 L HN 0.417 nan 8.230 nan 0.000 0.091 202 P HA -0.007 nan 4.420 nan 0.000 0.219 202 P C 0.457 177.756 177.300 -0.002 0.000 1.154 202 P CA 1.750 64.849 63.100 -0.002 0.000 0.826 202 P CB 0.336 32.035 31.700 -0.002 0.000 0.795 203 E N -3.522 116.677 120.200 -0.001 0.000 4.474 203 E HA -0.021 4.329 4.350 -0.000 0.000 0.395 203 E C 0.583 177.183 176.600 -0.000 0.000 0.538 203 E CA 0.467 56.866 56.400 -0.001 0.000 1.563 203 E CB -1.298 28.402 29.700 -0.001 0.000 1.999 203 E HN 0.141 nan 8.360 nan 0.000 0.268 204 A N 0.947 123.767 122.820 -0.000 0.000 2.252 204 A HA 0.214 4.534 4.320 -0.000 0.000 0.207 204 A C 0.573 178.157 177.584 0.000 0.000 1.194 204 A CA 0.337 52.374 52.037 -0.000 0.000 0.809 204 A CB 0.161 19.161 19.000 -0.000 0.000 0.814 204 A HN 0.115 nan 8.150 nan 0.000 0.482 205 L N -0.228 120.995 121.223 0.000 0.000 2.422 205 L HA 0.512 4.852 4.340 -0.000 0.000 0.264 205 L C -1.772 175.098 176.870 0.001 0.000 0.984 205 L CA -0.547 54.294 54.840 0.001 0.000 0.819 205 L CB 1.862 43.922 42.059 0.001 0.000 1.330 205 L HN 0.063 nan 8.230 nan 0.000 0.410 206 N N 2.694 121.395 118.700 0.001 0.000 2.492 206 N HA 0.527 5.267 4.740 -0.000 0.000 0.289 206 N C -1.229 174.282 175.510 0.002 0.000 1.133 206 N CA 0.002 53.053 53.050 0.001 0.000 0.961 206 N CB 1.233 39.721 38.487 0.001 0.000 1.186 206 N HN 0.544 nan 8.380 nan 0.000 0.493 207 D N 0.250 120.651 120.400 0.002 0.000 6.809 207 D HA -0.078 4.562 4.640 -0.000 0.000 0.235 207 D C -1.244 175.058 176.300 0.003 0.000 1.943 207 D CA -0.228 53.774 54.000 0.003 0.000 1.792 207 D CB -0.128 40.674 40.800 0.003 0.000 0.671 207 D HN 0.491 nan 8.370 nan 0.000 0.355 208 D N 0.534 120.936 120.400 0.003 0.000 2.469 208 D HA 0.068 4.708 4.640 -0.000 0.000 0.213 208 D C 1.814 178.116 176.300 0.004 0.000 1.135 208 D CA 0.923 54.925 54.000 0.003 0.000 0.834 208 D CB 0.562 41.364 40.800 0.003 0.000 1.009 208 D HN 0.450 nan 8.370 nan 0.000 0.507 209 T N -1.183 113.374 114.554 0.005 0.000 3.077 209 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 209 T C 0.928 175.633 174.700 0.008 0.000 1.146 209 T CA 0.158 62.262 62.100 0.007 0.000 1.091 209 T CB -0.381 68.491 68.868 0.007 0.000 0.892 209 T HN 0.185 nan 8.240 nan 0.000 0.533 210 R N 0.853 121.357 120.500 0.007 0.000 2.428 210 R HA 0.620 4.960 4.340 -0.000 0.000 0.294 210 R C -2.920 173.384 176.300 0.006 0.000 1.000 210 R CA -2.225 53.880 56.100 0.007 0.000 0.960 210 R CB -0.421 29.884 30.300 0.007 0.000 1.076 210 R HN -0.061 nan 8.270 nan 0.000 0.475 211 P HA -0.188 nan 4.420 nan 0.000 0.265 211 P C -0.903 176.398 177.300 0.002 0.000 1.151 211 P CA 0.763 63.867 63.100 0.006 0.000 0.755 211 P CB 0.331 32.036 31.700 0.008 0.000 0.756 212 R N 0.805 121.304 120.500 -0.002 0.000 2.762 212 R HA 0.548 4.888 4.340 -0.000 0.000 0.271 212 R C -1.189 175.105 176.300 -0.010 0.000 1.038 212 R CA -1.156 54.941 56.100 -0.005 0.000 0.906 212 R CB 1.189 31.487 30.300 -0.003 0.000 1.259 212 R HN 0.121 nan 8.270 nan 0.000 0.457 213 K N 1.010 121.404 120.400 -0.011 0.000 2.118 213 K HA 0.367 4.687 4.320 -0.000 0.000 0.267 213 K C -0.548 176.042 176.600 -0.016 0.000 0.991 213 K CA -0.680 55.597 56.287 -0.016 0.000 0.916 213 K CB 0.952 33.443 32.500 -0.016 0.000 1.041 213 K HN 0.422 nan 8.250 nan 0.000 0.455 214 L N 4.218 125.429 121.223 -0.020 0.000 2.331 214 L HA 0.272 4.612 4.340 -0.000 0.000 0.278 214 L C 0.255 177.114 176.870 -0.017 0.000 1.106 214 L CA -0.075 54.754 54.840 -0.019 0.000 0.824 214 L CB 0.783 42.828 42.059 -0.023 0.000 1.142 214 L HN 0.522 nan 8.230 nan 0.000 0.443 215 R N 3.621 124.113 120.500 -0.014 0.000 2.589 215 R HA 0.429 4.769 4.340 -0.000 0.000 0.293 215 R C -2.409 173.883 176.300 -0.013 0.000 0.963 215 R CA -1.708 54.384 56.100 -0.013 0.000 0.905 215 R CB 1.547 31.842 30.300 -0.009 0.000 1.144 215 R HN 0.325 nan 8.270 nan 0.000 0.459 216 P HA 0.048 nan 4.420 nan 0.000 0.267 216 P C 0.429 177.723 177.300 -0.010 0.000 1.200 216 P CA 0.757 63.849 63.100 -0.014 0.000 0.772 216 P CB 0.885 32.576 31.700 -0.015 0.000 0.855 217 G N 2.147 110.942 108.800 -0.009 0.000 2.953 217 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.201 217 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.201 217 G C -0.424 174.474 174.900 -0.002 0.000 1.501 217 G CA -0.308 44.789 45.100 -0.005 0.000 1.094 217 G HN 0.552 nan 8.290 nan 0.000 0.555 218 D N 2.437 122.836 120.400 -0.003 0.000 2.583 218 D HA 0.418 5.058 4.640 -0.000 0.000 0.232 218 D C 0.734 177.036 176.300 0.004 0.000 1.128 218 D CA 1.161 55.161 54.000 0.000 0.000 0.859 218 D CB 0.779 41.578 40.800 -0.001 0.000 1.169 218 D HN 0.517 nan 8.370 nan 0.000 0.481 219 S N 2.428 118.133 115.700 0.009 0.000 2.448 219 S HA 0.456 4.926 4.470 -0.000 0.000 0.279 219 S C 0.113 174.725 174.600 0.020 0.000 1.195 219 S CA -0.961 57.248 58.200 0.015 0.000 1.051 219 S CB 0.001 63.212 63.200 0.017 0.000 0.948 219 S HN 0.452 nan 8.310 nan 0.000 0.493 220 L N 1.569 122.807 121.223 0.024 0.000 2.323 220 L HA 0.788 5.128 4.340 -0.000 0.000 0.265 220 L C -0.690 176.215 176.870 0.057 0.000 1.012 220 L CA -1.375 53.486 54.840 0.034 0.000 0.820 220 L CB 1.469 43.541 42.059 0.022 0.000 1.334 220 L HN 0.627 nan 8.230 nan 0.000 0.427 221 L N 3.277 124.553 121.223 0.088 0.000 2.334 221 L HA 0.846 5.186 4.340 -0.000 0.000 0.277 221 L C -0.757 176.238 176.870 0.208 0.000 1.075 221 L CA -0.575 54.341 54.840 0.127 0.000 0.804 221 L CB 1.745 43.878 42.059 0.123 0.000 1.174 221 L HN 0.750 nan 8.230 nan 0.000 0.438 222 V N 3.069 123.113 119.914 0.218 0.000 3.178 222 V HA 0.479 4.599 4.120 -0.000 0.000 0.302 222 V C -1.780 174.483 176.094 0.282 0.000 1.262 222 V CA -0.584 61.868 62.300 0.253 0.000 1.030 222 V CB 2.241 34.134 31.823 0.116 0.000 1.074 222 V HN 0.909 nan 8.190 nan 0.000 0.438 223 D N 2.757 123.364 120.400 0.345 0.000 2.634 223 D HA 0.232 4.872 4.640 -0.000 0.000 0.318 223 D C 1.347 177.763 176.300 0.193 0.000 1.226 223 D CA 0.500 54.685 54.000 0.309 0.000 0.899 223 D CB 0.858 41.957 40.800 0.498 0.000 1.025 223 D HN 0.905 nan 8.370 nan 0.000 0.501 224 T N -0.767 113.860 114.554 0.122 0.000 2.792 224 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 224 T C 1.631 176.360 174.700 0.047 0.000 1.059 224 T CA 1.018 63.153 62.100 0.058 0.000 1.136 224 T CB -0.017 68.879 68.868 0.047 0.000 0.846 224 T HN 0.211 nan 8.240 nan 0.000 0.489 225 K N 0.542 121.002 120.400 0.100 0.000 2.525 225 K HA 0.350 4.670 4.320 -0.000 0.000 0.192 225 K C 2.050 178.651 176.600 0.001 0.000 1.029 225 K CA 0.548 56.914 56.287 0.131 0.000 1.029 225 K CB -0.042 32.598 32.500 0.234 0.000 0.814 225 K HN 0.531 nan 8.250 nan 0.000 0.503 226 A N -1.095 121.647 122.820 -0.131 0.000 1.971 226 A HA 0.384 4.704 4.320 -0.000 0.000 0.200 226 A C 1.311 178.726 177.584 -0.282 0.000 1.658 226 A CA 0.735 52.397 52.037 -0.624 0.000 0.962 226 A CB 0.627 19.535 19.000 -0.153 0.000 1.053 226 A HN 0.244 nan 8.150 nan 0.000 0.533 227 G N -2.518 106.273 108.800 -0.015 0.000 2.559 227 G HA2 0.008 3.968 3.960 -0.000 0.000 0.202 227 G HA3 0.008 3.968 3.960 -0.000 0.000 0.202 227 G C -0.228 174.607 174.900 -0.110 0.000 0.992 227 G CA -0.156 44.907 45.100 -0.063 0.000 0.764 227 G HN 0.319 nan 8.290 nan 0.000 0.525 228 Y N 0.846 121.091 120.300 -0.091 0.000 2.488 228 Y HA 0.744 5.294 4.550 -0.000 0.000 0.325 228 Y C 0.706 176.361 175.900 -0.407 0.000 1.204 228 Y CA 0.041 57.952 58.100 -0.314 0.000 1.229 228 Y CB 1.875 39.918 38.460 -0.696 0.000 1.274 228 Y HN 0.324 nan 8.280 nan 0.000 0.493 229 A N 0.505 123.180 122.820 -0.242 0.000 2.322 229 A HA 0.722 5.042 4.320 -0.000 0.000 0.327 229 A C -1.050 176.339 177.584 -0.326 0.000 1.134 229 A CA -0.287 51.646 52.037 -0.173 0.000 0.831 229 A CB 0.512 19.477 19.000 -0.058 0.000 1.288 229 A HN 0.757 nan 8.150 nan 0.000 0.472 230 F N -0.821 119.135 119.950 0.009 0.000 2.883 230 F HA 0.267 4.794 4.527 -0.000 0.000 0.351 230 F C 0.556 176.269 175.800 -0.145 0.000 0.970 230 F CA 0.861 58.816 58.000 -0.074 0.000 1.130 230 F CB 0.767 39.780 39.000 0.021 0.000 1.015 230 F HN 0.830 nan 8.300 nan 0.000 0.585 231 E N -0.401 119.856 120.200 0.095 0.000 2.421 231 E HA 0.337 4.687 4.350 -0.000 0.000 0.276 231 E C -1.501 175.124 176.600 0.040 0.000 1.154 231 E CA -1.008 55.416 56.400 0.039 0.000 0.883 231 E CB 1.586 31.328 29.700 0.070 0.000 1.429 231 E HN -0.024 nan 8.360 nan 0.000 0.436 232 R N 0.851 121.367 120.500 0.026 0.000 2.888 232 R HA 0.611 4.951 4.340 -0.000 0.000 0.264 232 R C -1.313 175.001 176.300 0.023 0.000 1.045 232 R CA -0.780 55.333 56.100 0.021 0.000 0.962 232 R CB 1.388 31.693 30.300 0.007 0.000 1.210 232 R HN 0.497 nan 8.270 nan 0.000 0.479 233 I N 3.165 123.747 120.570 0.020 0.000 2.466 233 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 233 I C -2.166 173.959 176.117 0.013 0.000 1.026 233 I CA -2.972 58.339 61.300 0.018 0.000 1.078 233 I CB 1.398 39.411 38.000 0.022 0.000 1.249 233 I HN 0.566 nan 8.210 nan 0.000 0.429 234 P HA -0.022 nan 4.420 nan 0.000 0.255 234 P C -0.153 177.152 177.300 0.008 0.000 1.161 234 P CA 0.177 63.282 63.100 0.009 0.000 0.768 234 P CB 0.649 32.355 31.700 0.009 0.000 0.746 235 L N 4.922 126.149 121.223 0.007 0.000 2.439 235 L HA 0.488 4.828 4.340 -0.000 0.000 0.259 235 L C -0.583 176.290 176.870 0.005 0.000 1.129 235 L CA -0.598 54.246 54.840 0.006 0.000 0.803 235 L CB 1.645 43.707 42.059 0.005 0.000 1.161 235 L HN 0.112 nan 8.230 nan 0.000 0.462 236 V N 2.116 122.033 119.914 0.005 0.000 2.671 236 V HA 0.386 4.506 4.120 -0.000 0.000 0.292 236 V C -2.282 173.815 176.094 0.004 0.000 1.115 236 V CA -1.000 61.302 62.300 0.004 0.000 0.918 236 V CB 1.087 32.912 31.823 0.003 0.000 1.036 236 V HN 0.811 nan 8.190 nan 0.000 0.445 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.102 63.100 0.003 0.000 0.800 237 P CB 0.000 31.702 31.700 0.003 0.000 0.726