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 3k8w_1_A DATA FIRST_RESID 44 DATA SEQUENCE DAAGLAISDR MTAQIKGLTQ AQRNANDGIS LAQTAEGALG EISNNLQRIR DATA SEQUENCE ELAVQASNGT NTQTDRDALQ AEVTQLQSEI QRVAEQTSFN GQKLLDGSFN DATA SEQUENCE GVQFQIGANA GETIGVSKIM NAQTASLGGS LTRTTSTIDA TDLTKYDTAM DATA SEQUENCE AAGDLTINGV DVGKIDAAST AQERAAQLTE AINRVSSQTN VGASYDKTTG DATA SEQUENCE QVTLTSNAAI AVAGAANDAT VAGWANNATT GTATTTTGIN SLTVSSFTNA DATA SEQUENCE QQTITQIDNA LKDINTARAD LGAVQNRFTS TVANLQSMTE NLSSAL 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 44 D HA 0.000 nan 4.640 nan 0.000 0.175 44 D C 0.000 176.301 176.300 0.002 0.000 2.045 44 D CA 0.000 54.001 54.000 0.002 0.000 0.868 44 D CB 0.000 40.801 40.800 0.002 0.000 0.688 45 A N 0.008 122.829 122.820 0.002 0.000 1.933 45 A HA 0.195 4.513 4.320 -0.003 0.000 0.218 45 A C 2.151 179.736 177.584 0.002 0.000 1.175 45 A CA 3.049 55.087 52.037 0.002 0.000 0.628 45 A CB -1.281 17.720 19.000 0.002 0.000 0.814 45 A HN 0.912 nan 8.150 nan 0.000 0.444 46 A N -0.552 122.269 122.820 0.002 0.000 1.930 46 A HA 0.151 4.470 4.320 -0.003 0.000 0.217 46 A C 2.382 179.967 177.584 0.002 0.000 1.175 46 A CA 1.828 53.866 52.037 0.002 0.000 0.627 46 A CB -1.272 17.729 19.000 0.002 0.000 0.815 46 A HN 0.703 nan 8.150 nan 0.000 0.443 47 G N -0.216 108.586 108.800 0.002 0.000 2.408 47 G HA2 -0.117 3.842 3.960 -0.003 0.000 0.217 47 G HA3 -0.117 3.842 3.960 -0.003 0.000 0.217 47 G C 1.537 176.439 174.900 0.003 0.000 1.150 47 G CA 0.948 46.050 45.100 0.003 0.000 0.776 47 G HN 0.427 nan 8.290 nan 0.000 0.542 48 L N 0.646 121.871 121.223 0.003 0.000 2.046 48 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 48 L C 3.386 180.258 176.870 0.003 0.000 1.077 48 L CA 1.028 55.870 54.840 0.003 0.000 0.747 48 L CB -0.374 41.687 42.059 0.003 0.000 0.896 48 L HN 0.303 nan 8.230 nan 0.000 0.432 49 A N 0.187 123.009 122.820 0.003 0.000 1.930 49 A HA -0.153 4.166 4.320 -0.003 0.000 0.217 49 A C 2.215 179.801 177.584 0.004 0.000 1.175 49 A CA 1.376 53.414 52.037 0.003 0.000 0.627 49 A CB -0.583 18.419 19.000 0.003 0.000 0.815 49 A HN 0.340 nan 8.150 nan 0.000 0.443 50 I N -0.402 120.170 120.570 0.003 0.000 2.179 50 I HA -0.220 3.948 4.170 -0.003 0.000 0.242 50 I C 2.696 178.815 176.117 0.004 0.000 1.088 50 I CA 1.416 62.718 61.300 0.004 0.000 1.357 50 I CB -0.275 37.727 38.000 0.003 0.000 1.051 50 I HN 0.222 nan 8.210 nan 0.000 0.409 51 S N 0.431 116.134 115.700 0.004 0.000 2.370 51 S HA -0.211 4.258 4.470 -0.003 0.000 0.226 51 S C 1.592 176.195 174.600 0.005 0.000 1.033 51 S CA 1.576 59.779 58.200 0.004 0.000 1.011 51 S CB -0.340 62.862 63.200 0.004 0.000 0.852 51 S HN 0.427 nan 8.310 nan 0.000 0.457 52 D N 0.734 121.137 120.400 0.005 0.000 2.117 52 D HA -0.078 4.560 4.640 -0.003 0.000 0.197 52 D C 2.022 178.325 176.300 0.006 0.000 0.987 52 D CA 0.797 54.800 54.000 0.005 0.000 0.829 52 D CB -0.261 40.542 40.800 0.005 0.000 0.961 52 D HN 0.299 nan 8.370 nan 0.000 0.460 53 R N 0.085 120.588 120.500 0.006 0.000 2.073 53 R HA -0.073 4.266 4.340 -0.003 0.000 0.234 53 R C 2.262 178.566 176.300 0.007 0.000 1.134 53 R CA 1.148 57.251 56.100 0.006 0.000 0.952 53 R CB -0.157 30.146 30.300 0.005 0.000 0.850 53 R HN 0.147 nan 8.270 nan 0.000 0.433 54 M N -0.322 119.282 119.600 0.007 0.000 2.159 54 M HA -0.134 4.345 4.480 -0.003 0.000 0.263 54 M C 2.101 178.406 176.300 0.008 0.000 1.063 54 M CA 1.926 57.230 55.300 0.007 0.000 1.110 54 M CB -0.141 32.463 32.600 0.006 0.000 1.374 54 M HN 0.211 nan 8.290 nan 0.000 0.411 55 T N 0.792 115.350 114.554 0.008 0.000 2.708 55 T HA -0.099 4.250 4.350 -0.003 0.000 0.266 55 T C 1.918 176.624 174.700 0.009 0.000 1.037 55 T CA 1.572 63.676 62.100 0.008 0.000 1.146 55 T CB -0.345 68.527 68.868 0.007 0.000 0.865 55 T HN 0.502 nan 8.240 nan 0.000 0.435 56 A N 1.319 124.144 122.820 0.009 0.000 1.908 56 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 56 A C 2.283 179.875 177.584 0.012 0.000 1.181 56 A CA 1.678 53.721 52.037 0.010 0.000 0.627 56 A CB -0.649 18.357 19.000 0.009 0.000 0.818 56 A HN 0.562 nan 8.150 nan 0.000 0.445 57 Q N -0.660 119.147 119.800 0.012 0.000 2.046 57 Q HA -0.056 4.282 4.340 -0.003 0.000 0.200 57 Q C 2.066 178.075 176.000 0.015 0.000 0.975 57 Q CA 1.461 57.272 55.803 0.013 0.000 0.836 57 Q CB -0.291 28.454 28.738 0.011 0.000 0.896 57 Q HN 0.732 nan 8.270 nan 0.000 0.428 58 I N 0.867 121.445 120.570 0.013 0.000 2.163 58 I HA -0.314 3.855 4.170 -0.003 0.000 0.243 58 I C 2.186 178.313 176.117 0.015 0.000 1.085 58 I CA 1.361 62.669 61.300 0.013 0.000 1.347 58 I CB -0.195 37.812 38.000 0.011 0.000 1.044 58 I HN 0.119 nan 8.210 nan 0.000 0.408 59 K N 0.582 120.991 120.400 0.015 0.000 2.097 59 K HA -0.111 4.207 4.320 -0.003 0.000 0.206 59 K C 2.178 178.790 176.600 0.020 0.000 1.049 59 K CA 1.440 57.737 56.287 0.016 0.000 0.933 59 K CB -0.476 32.033 32.500 0.014 0.000 0.717 59 K HN 0.461 nan 8.250 nan 0.000 0.442 60 G N 1.309 110.121 108.800 0.020 0.000 2.404 60 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.215 60 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.215 60 G C 1.465 176.382 174.900 0.030 0.000 1.174 60 G CA 0.496 45.611 45.100 0.025 0.000 0.780 60 G HN 0.089 nan 8.290 nan 0.000 0.537 61 L N 0.517 121.756 121.223 0.027 0.000 2.156 61 L HA -0.021 4.318 4.340 -0.003 0.000 0.208 61 L C 3.090 179.978 176.870 0.031 0.000 1.095 61 L CA 1.245 56.103 54.840 0.030 0.000 0.770 61 L CB -0.592 41.481 42.059 0.024 0.000 0.914 61 L HN 0.147 nan 8.230 nan 0.000 0.439 62 T N -1.276 113.294 114.554 0.027 0.000 2.777 62 T HA -0.224 4.124 4.350 -0.003 0.000 0.266 62 T C 1.848 176.566 174.700 0.030 0.000 1.040 62 T CA 1.248 63.363 62.100 0.025 0.000 1.141 62 T CB -0.105 68.775 68.868 0.020 0.000 0.868 62 T HN 0.164 nan 8.240 nan 0.000 0.444 63 Q N 1.437 121.256 119.800 0.033 0.000 2.119 63 Q HA 0.121 4.459 4.340 -0.003 0.000 0.201 63 Q C 2.271 178.302 176.000 0.052 0.000 0.972 63 Q CA 1.621 57.448 55.803 0.039 0.000 0.847 63 Q CB -0.724 28.037 28.738 0.037 0.000 0.903 63 Q HN 0.490 nan 8.270 nan 0.000 0.433 64 A N 0.112 122.964 122.820 0.055 0.000 1.940 64 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 64 A C 2.013 179.642 177.584 0.074 0.000 1.176 64 A CA 1.692 53.772 52.037 0.073 0.000 0.631 64 A CB -0.546 18.494 19.000 0.067 0.000 0.814 64 A HN 0.565 nan 8.150 nan 0.000 0.446 65 Q N -0.788 119.044 119.800 0.054 0.000 2.084 65 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 65 Q C 2.385 178.403 176.000 0.031 0.000 0.978 65 Q CA 1.513 57.342 55.803 0.043 0.000 0.844 65 Q CB -0.173 28.584 28.738 0.031 0.000 0.898 65 Q HN 0.625 nan 8.270 nan 0.000 0.426 66 R N 0.447 120.967 120.500 0.033 0.000 2.081 66 R HA -0.090 4.249 4.340 -0.003 0.000 0.235 66 R C 1.900 178.220 176.300 0.033 0.000 1.131 66 R CA 1.427 57.544 56.100 0.028 0.000 0.960 66 R CB -0.314 30.007 30.300 0.035 0.000 0.856 66 R HN 0.394 nan 8.270 nan 0.000 0.436 67 N N 0.407 119.143 118.700 0.061 0.000 2.104 67 N HA -0.166 4.572 4.740 -0.003 0.000 0.190 67 N C 1.820 177.353 175.510 0.038 0.000 1.024 67 N CA 0.972 54.081 53.050 0.097 0.000 0.853 67 N CB -0.100 38.474 38.487 0.145 0.000 1.008 67 N HN 0.218 nan 8.380 nan 0.000 0.424 68 A N 1.226 124.061 122.820 0.025 0.000 1.930 68 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 68 A C 1.955 179.345 177.584 -0.325 0.000 1.175 68 A CA 1.157 53.151 52.037 -0.072 0.000 0.627 68 A CB -0.765 18.314 19.000 0.131 0.000 0.815 68 A HN 0.377 nan 8.150 nan 0.000 0.443 69 N N -0.438 118.164 118.700 -0.164 0.000 2.120 69 N HA -0.202 4.537 4.740 -0.003 0.000 0.188 69 N C 1.017 176.392 175.510 -0.226 0.000 1.024 69 N CA 1.534 54.484 53.050 -0.166 0.000 0.852 69 N CB -0.156 38.294 38.487 -0.062 0.000 1.003 69 N HN 0.366 nan 8.380 nan 0.000 0.424 70 D N -0.061 120.244 120.400 -0.158 0.000 2.117 70 D HA -0.093 4.545 4.640 -0.003 0.000 0.197 70 D C 1.843 177.864 176.300 -0.465 0.000 0.987 70 D CA 1.167 55.099 54.000 -0.112 0.000 0.829 70 D CB -0.808 40.048 40.800 0.094 0.000 0.961 70 D HN 0.441 nan 8.370 nan 0.000 0.460 71 G N 1.265 109.618 108.800 -0.744 0.000 2.421 71 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.216 71 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.216 71 G C 1.679 175.704 174.900 -1.459 0.000 1.171 71 G CA 0.162 44.316 45.100 -1.578 0.000 0.775 71 G HN 0.180 nan 8.290 nan 0.000 0.543 72 I N 1.470 121.264 120.570 -1.294 0.000 2.151 72 I HA -0.178 3.990 4.170 -0.003 0.000 0.243 72 I C 2.930 178.758 176.117 -0.482 0.000 1.080 72 I CA 1.595 62.473 61.300 -0.703 0.000 1.339 72 I CB -0.785 36.964 38.000 -0.419 0.000 1.039 72 I HN 0.141 nan 8.210 nan 0.000 0.409 73 S N 0.871 116.291 115.700 -0.467 0.000 2.382 73 S HA -0.171 4.298 4.470 -0.003 0.000 0.228 73 S C 1.998 176.250 174.600 -0.580 0.000 1.027 73 S CA 1.051 59.051 58.200 -0.333 0.000 0.991 73 S CB -0.428 62.722 63.200 -0.083 0.000 0.823 73 S HN 0.434 nan 8.310 nan 0.000 0.469 74 L N 1.384 121.957 121.223 -1.085 0.000 2.017 74 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 74 L C 2.479 179.058 176.870 -0.485 0.000 1.073 74 L CA 1.562 55.780 54.840 -1.038 0.000 0.745 74 L CB -0.609 40.911 42.059 -0.899 0.000 0.894 74 L HN 0.318 nan 8.230 nan 0.000 0.432 75 A N -0.765 121.804 122.820 -0.418 0.000 1.902 75 A HA -0.270 4.048 4.320 -0.003 0.000 0.217 75 A C 2.146 179.624 177.584 -0.176 0.000 1.181 75 A CA 1.883 53.774 52.037 -0.244 0.000 0.623 75 A CB -0.605 18.298 19.000 -0.162 0.000 0.818 75 A HN 0.663 nan 8.150 nan 0.000 0.443 76 Q N -0.967 118.726 119.800 -0.179 0.000 2.124 76 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 76 Q C 2.170 178.126 176.000 -0.073 0.000 0.977 76 Q CA 1.867 57.606 55.803 -0.106 0.000 0.850 76 Q CB -0.344 28.338 28.738 -0.093 0.000 0.901 76 Q HN 0.693 nan 8.270 nan 0.000 0.429 77 T N 0.762 115.271 114.554 -0.074 0.000 2.708 77 T HA -0.169 4.179 4.350 -0.003 0.000 0.266 77 T C 1.909 176.586 174.700 -0.039 0.000 1.037 77 T CA 1.276 63.371 62.100 -0.008 0.000 1.146 77 T CB -0.325 68.604 68.868 0.101 0.000 0.865 77 T HN 0.401 nan 8.240 nan 0.000 0.435 78 A N 1.297 124.061 122.820 -0.094 0.000 1.877 78 A HA -0.140 4.179 4.320 -0.003 0.000 0.216 78 A C 2.221 179.763 177.584 -0.069 0.000 1.186 78 A CA 1.948 53.924 52.037 -0.102 0.000 0.620 78 A CB -0.680 18.213 19.000 -0.178 0.000 0.822 78 A HN 0.604 nan 8.150 nan 0.000 0.443 79 E N -0.633 119.527 120.200 -0.067 0.000 2.077 79 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 79 E C 2.064 178.645 176.600 -0.031 0.000 0.989 79 E CA 1.054 57.427 56.400 -0.045 0.000 0.800 79 E CB -0.414 29.260 29.700 -0.043 0.000 0.746 79 E HN 0.524 nan 8.360 nan 0.000 0.452 80 G N 0.612 109.394 108.800 -0.029 0.000 2.421 80 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.216 80 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.216 80 G C 1.645 176.536 174.900 -0.014 0.000 1.171 80 G CA 0.931 46.021 45.100 -0.018 0.000 0.775 80 G HN 0.412 nan 8.290 nan 0.000 0.543 81 A N 0.437 123.248 122.820 -0.015 0.000 1.930 81 A HA 0.140 4.459 4.320 -0.003 0.000 0.217 81 A C 2.423 179.999 177.584 -0.012 0.000 1.175 81 A CA 1.140 53.170 52.037 -0.011 0.000 0.627 81 A CB -0.356 18.638 19.000 -0.010 0.000 0.815 81 A HN 0.355 nan 8.150 nan 0.000 0.443 82 L N -0.697 120.515 121.223 -0.017 0.000 2.083 82 L HA -0.130 4.208 4.340 -0.003 0.000 0.209 82 L C 2.782 179.646 176.870 -0.011 0.000 1.083 82 L CA 1.018 55.849 54.840 -0.014 0.000 0.752 82 L CB -0.686 41.363 42.059 -0.018 0.000 0.899 82 L HN 0.490 nan 8.230 nan 0.000 0.433 83 G N -0.697 108.096 108.800 -0.011 0.000 2.422 83 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.218 83 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.218 83 G C 1.466 176.362 174.900 -0.007 0.000 1.146 83 G CA 0.296 45.391 45.100 -0.009 0.000 0.769 83 G HN 0.254 nan 8.290 nan 0.000 0.547 84 E N 0.535 120.731 120.200 -0.007 0.000 2.106 84 E HA -0.046 4.302 4.350 -0.003 0.000 0.192 84 E C 2.580 179.177 176.600 -0.004 0.000 0.984 84 E CA 0.402 56.799 56.400 -0.005 0.000 0.806 84 E CB -0.227 29.470 29.700 -0.004 0.000 0.750 84 E HN 0.515 nan 8.360 nan 0.000 0.458 85 I N 0.788 121.355 120.570 -0.005 0.000 2.226 85 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 85 I C 2.649 178.763 176.117 -0.004 0.000 1.100 85 I CA 1.036 62.334 61.300 -0.004 0.000 1.374 85 I CB -0.303 37.695 38.000 -0.003 0.000 1.057 85 I HN 0.044 nan 8.210 nan 0.000 0.413 86 S N 1.162 116.859 115.700 -0.005 0.000 2.374 86 S HA -0.226 4.242 4.470 -0.003 0.000 0.227 86 S C 1.873 176.470 174.600 -0.005 0.000 1.037 86 S CA 1.956 60.154 58.200 -0.005 0.000 1.024 86 S CB -0.341 62.855 63.200 -0.005 0.000 0.861 86 S HN 0.410 nan 8.310 nan 0.000 0.456 87 N N 2.280 120.977 118.700 -0.005 0.000 2.104 87 N HA -0.047 4.691 4.740 -0.003 0.000 0.190 87 N C 1.575 177.083 175.510 -0.004 0.000 1.024 87 N CA 1.284 54.332 53.050 -0.004 0.000 0.853 87 N CB -0.847 37.638 38.487 -0.004 0.000 1.008 87 N HN 0.520 nan 8.380 nan 0.000 0.424 88 N N 0.793 119.491 118.700 -0.004 0.000 2.188 88 N HA -0.017 4.721 4.740 -0.003 0.000 0.184 88 N C 1.882 177.390 175.510 -0.004 0.000 1.018 88 N CA 0.432 53.480 53.050 -0.004 0.000 0.858 88 N CB -0.160 38.325 38.487 -0.003 0.000 0.989 88 N HN 0.257 nan 8.380 nan 0.000 0.426 89 L N 1.489 122.710 121.223 -0.005 0.000 2.083 89 L HA -0.174 4.165 4.340 -0.003 0.000 0.209 89 L C 2.532 179.398 176.870 -0.006 0.000 1.083 89 L CA 1.034 55.870 54.840 -0.006 0.000 0.752 89 L CB -0.383 41.672 42.059 -0.005 0.000 0.899 89 L HN 0.126 nan 8.230 nan 0.000 0.433 90 Q N 0.100 119.897 119.800 -0.005 0.000 2.096 90 Q HA -0.216 4.123 4.340 -0.003 0.000 0.204 90 Q C 2.350 178.347 176.000 -0.005 0.000 0.982 90 Q CA 1.610 57.410 55.803 -0.005 0.000 0.850 90 Q CB -0.239 28.497 28.738 -0.004 0.000 0.901 90 Q HN 0.533 nan 8.270 nan 0.000 0.422 91 R N 0.081 120.579 120.500 -0.004 0.000 2.075 91 R HA -0.020 4.318 4.340 -0.003 0.000 0.232 91 R C 2.450 178.747 176.300 -0.005 0.000 1.126 91 R CA 0.973 57.070 56.100 -0.004 0.000 0.963 91 R CB -0.294 30.005 30.300 -0.003 0.000 0.858 91 R HN 0.224 nan 8.270 nan 0.000 0.435 92 I N 0.326 120.892 120.570 -0.006 0.000 2.226 92 I HA -0.300 3.869 4.170 -0.003 0.000 0.245 92 I C 2.758 178.869 176.117 -0.010 0.000 1.100 92 I CA 1.241 62.537 61.300 -0.008 0.000 1.374 92 I CB -0.314 37.681 38.000 -0.008 0.000 1.057 92 I HN 0.164 nan 8.210 nan 0.000 0.413 93 R N 0.944 121.437 120.500 -0.011 0.000 2.083 93 R HA -0.248 4.090 4.340 -0.003 0.000 0.237 93 R C 2.283 178.576 176.300 -0.012 0.000 1.137 93 R CA 2.047 58.139 56.100 -0.014 0.000 0.951 93 R CB -0.232 30.061 30.300 -0.012 0.000 0.851 93 R HN 0.397 nan 8.270 nan 0.000 0.434 94 E N 0.335 120.531 120.200 -0.007 0.000 2.051 94 E HA -0.203 4.146 4.350 -0.003 0.000 0.192 94 E C 2.112 178.710 176.600 -0.002 0.000 0.991 94 E CA 1.234 57.632 56.400 -0.004 0.000 0.799 94 E CB -0.069 29.630 29.700 -0.002 0.000 0.748 94 E HN 0.361 nan 8.360 nan 0.000 0.449 95 L N 0.290 121.511 121.223 -0.003 0.000 2.083 95 L HA -0.168 4.171 4.340 -0.003 0.000 0.209 95 L C 2.610 179.479 176.870 -0.003 0.000 1.083 95 L CA 1.028 55.868 54.840 -0.001 0.000 0.752 95 L CB -0.399 41.659 42.059 -0.002 0.000 0.899 95 L HN 0.214 nan 8.230 nan 0.000 0.433 96 A N -0.452 122.360 122.820 -0.012 0.000 1.930 96 A HA -0.111 4.207 4.320 -0.003 0.000 0.217 96 A C 2.321 179.891 177.584 -0.023 0.000 1.175 96 A CA 1.454 53.477 52.037 -0.024 0.000 0.627 96 A CB -0.669 18.309 19.000 -0.038 0.000 0.815 96 A HN 0.186 nan 8.150 nan 0.000 0.443 97 V N 0.010 119.916 119.914 -0.013 0.000 2.343 97 V HA -0.311 3.807 4.120 -0.003 0.000 0.247 97 V C 2.697 178.801 176.094 0.017 0.000 1.051 97 V CA 2.288 64.588 62.300 -0.001 0.000 1.036 97 V CB -0.809 31.015 31.823 0.002 0.000 0.654 97 V HN 0.752 nan 8.190 nan 0.000 0.451 98 Q N -0.059 119.750 119.800 0.015 0.000 2.046 98 Q HA -0.187 4.152 4.340 -0.003 0.000 0.200 98 Q C 2.246 178.267 176.000 0.035 0.000 0.975 98 Q CA 1.880 57.697 55.803 0.023 0.000 0.836 98 Q CB -0.270 28.478 28.738 0.017 0.000 0.896 98 Q HN 0.624 nan 8.270 nan 0.000 0.428 99 A N -0.146 122.691 122.820 0.028 0.000 2.067 99 A HA -0.098 4.221 4.320 -0.003 0.000 0.219 99 A C 2.112 179.741 177.584 0.075 0.000 1.158 99 A CA 1.464 53.525 52.037 0.040 0.000 0.661 99 A CB -0.299 18.713 19.000 0.021 0.000 0.801 99 A HN 0.373 nan 8.150 nan 0.000 0.452 100 S N 0.090 115.836 115.700 0.076 0.000 2.481 100 S HA -0.040 4.429 4.470 -0.003 0.000 0.231 100 S C 0.906 175.679 174.600 0.289 0.000 0.996 100 S CA 0.137 58.441 58.200 0.175 0.000 0.942 100 S CB -0.430 62.807 63.200 0.061 0.000 0.768 100 S HN 0.679 nan 8.310 nan 0.000 0.520 101 N N 1.160 119.950 118.700 0.150 0.000 2.518 101 N HA 0.231 4.969 4.740 -0.003 0.000 0.266 101 N C 0.960 176.516 175.510 0.077 0.000 1.196 101 N CA 0.270 53.383 53.050 0.106 0.000 0.947 101 N CB 0.906 39.430 38.487 0.062 0.000 1.098 101 N HN 0.109 nan 8.380 nan 0.000 0.450 102 G N 0.524 109.341 108.800 0.028 0.000 2.776 102 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.209 102 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.209 102 G C 1.045 175.943 174.900 -0.004 0.000 1.145 102 G CA 1.001 46.092 45.100 -0.015 0.000 0.791 102 G HN 0.702 nan 8.290 nan 0.000 0.530 103 T N -2.071 112.489 114.554 0.011 0.000 3.065 103 T HA 0.111 4.460 4.350 -0.003 0.000 0.252 103 T C 0.888 175.598 174.700 0.017 0.000 1.099 103 T CA -0.501 61.605 62.100 0.010 0.000 1.063 103 T CB 0.140 69.014 68.868 0.010 0.000 0.948 103 T HN 0.011 nan 8.240 nan 0.000 0.506 104 N N 3.666 122.382 118.700 0.027 0.000 2.492 104 N HA 0.150 4.889 4.740 -0.003 0.000 0.260 104 N C 0.571 176.098 175.510 0.029 0.000 1.215 104 N CA 0.349 53.418 53.050 0.031 0.000 0.923 104 N CB 1.308 39.821 38.487 0.043 0.000 1.092 104 N HN 0.626 nan 8.380 nan 0.000 0.448 105 T N -1.163 113.407 114.554 0.027 0.000 2.824 105 T HA 0.087 4.435 4.350 -0.003 0.000 0.277 105 T C 1.214 175.935 174.700 0.035 0.000 0.975 105 T CA -0.440 61.677 62.100 0.028 0.000 0.966 105 T CB 1.077 69.960 68.868 0.024 0.000 1.054 105 T HN 0.322 nan 8.240 nan 0.000 0.533 106 Q N 0.297 120.121 119.800 0.039 0.000 2.124 106 Q HA -0.051 4.287 4.340 -0.003 0.000 0.202 106 Q C 2.276 178.302 176.000 0.043 0.000 0.977 106 Q CA 2.280 58.111 55.803 0.048 0.000 0.850 106 Q CB -1.322 27.450 28.738 0.057 0.000 0.901 106 Q HN 0.890 nan 8.270 nan 0.000 0.429 107 T N 1.145 115.721 114.554 0.037 0.000 2.720 107 T HA -0.149 4.200 4.350 -0.003 0.000 0.268 107 T C 1.062 175.777 174.700 0.025 0.000 1.037 107 T CA 1.413 63.531 62.100 0.030 0.000 1.144 107 T CB -0.408 68.475 68.868 0.025 0.000 0.864 107 T HN 0.378 nan 8.240 nan 0.000 0.444 108 D N 0.990 121.405 120.400 0.025 0.000 2.104 108 D HA -0.059 4.579 4.640 -0.003 0.000 0.194 108 D C 2.407 178.722 176.300 0.024 0.000 0.994 108 D CA 1.060 55.074 54.000 0.023 0.000 0.830 108 D CB -0.255 40.560 40.800 0.024 0.000 0.959 108 D HN 0.338 nan 8.370 nan 0.000 0.452 109 R N 0.438 120.956 120.500 0.031 0.000 2.092 109 R HA -0.095 4.244 4.340 -0.003 0.000 0.231 109 R C 1.713 178.028 176.300 0.026 0.000 1.119 109 R CA 1.004 57.123 56.100 0.032 0.000 0.970 109 R CB -0.066 30.260 30.300 0.043 0.000 0.864 109 R HN 0.170 nan 8.270 nan 0.000 0.440 110 D N 0.659 121.075 120.400 0.027 0.000 2.117 110 D HA -0.120 4.518 4.640 -0.003 0.000 0.197 110 D C 1.795 178.100 176.300 0.008 0.000 0.987 110 D CA 1.475 55.486 54.000 0.018 0.000 0.829 110 D CB -0.211 40.600 40.800 0.019 0.000 0.961 110 D HN 0.226 nan 8.370 nan 0.000 0.460 111 A N 0.591 123.416 122.820 0.010 0.000 1.902 111 A HA -0.107 4.211 4.320 -0.003 0.000 0.217 111 A C 2.378 179.965 177.584 0.005 0.000 1.181 111 A CA 0.877 52.917 52.037 0.005 0.000 0.623 111 A CB -0.708 18.297 19.000 0.007 0.000 0.818 111 A HN 0.208 nan 8.150 nan 0.000 0.443 112 L N -1.100 120.128 121.223 0.008 0.000 2.093 112 L HA -0.193 4.146 4.340 -0.003 0.000 0.208 112 L C 2.802 179.674 176.870 0.004 0.000 1.085 112 L CA 1.555 56.399 54.840 0.007 0.000 0.755 112 L CB -0.471 41.594 42.059 0.011 0.000 0.904 112 L HN 0.452 nan 8.230 nan 0.000 0.435 113 Q N 0.652 120.455 119.800 0.005 0.000 2.167 113 Q HA -0.138 4.200 4.340 -0.003 0.000 0.202 113 Q C 2.169 178.167 176.000 -0.005 0.000 0.970 113 Q CA 1.869 57.672 55.803 0.001 0.000 0.855 113 Q CB -0.230 28.511 28.738 0.005 0.000 0.911 113 Q HN 0.409 nan 8.270 nan 0.000 0.438 114 A N 0.438 123.255 122.820 -0.006 0.000 1.940 114 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 114 A C 1.926 179.506 177.584 -0.008 0.000 1.176 114 A CA 1.738 53.769 52.037 -0.010 0.000 0.631 114 A CB -0.551 18.442 19.000 -0.010 0.000 0.814 114 A HN 0.579 nan 8.150 nan 0.000 0.446 115 E N -0.458 119.739 120.200 -0.005 0.000 2.072 115 E HA -0.096 4.252 4.350 -0.003 0.000 0.191 115 E C 1.992 178.590 176.600 -0.004 0.000 0.985 115 E CA 1.133 57.530 56.400 -0.004 0.000 0.801 115 E CB -0.277 29.422 29.700 -0.002 0.000 0.750 115 E HN 0.392 nan 8.360 nan 0.000 0.452 116 V N 1.418 121.330 119.914 -0.004 0.000 2.332 116 V HA -0.275 3.844 4.120 -0.003 0.000 0.248 116 V C 2.327 178.418 176.094 -0.005 0.000 1.055 116 V CA 2.209 64.506 62.300 -0.005 0.000 1.038 116 V CB -0.789 31.031 31.823 -0.005 0.000 0.651 116 V HN 0.344 nan 8.190 nan 0.000 0.450 117 T N -0.559 113.991 114.554 -0.006 0.000 2.720 117 T HA -0.287 4.061 4.350 -0.003 0.000 0.268 117 T C 1.921 176.617 174.700 -0.007 0.000 1.037 117 T CA 1.806 63.901 62.100 -0.008 0.000 1.144 117 T CB -0.280 68.581 68.868 -0.012 0.000 0.864 117 T HN 0.564 nan 8.240 nan 0.000 0.444 118 Q N 0.234 120.029 119.800 -0.007 0.000 2.124 118 Q HA 0.029 4.367 4.340 -0.003 0.000 0.202 118 Q C 2.389 178.386 176.000 -0.005 0.000 0.977 118 Q CA 1.050 56.849 55.803 -0.006 0.000 0.850 118 Q CB -0.344 28.391 28.738 -0.006 0.000 0.901 118 Q HN 0.468 nan 8.270 nan 0.000 0.429 119 L N 0.313 121.533 121.223 -0.004 0.000 2.093 119 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 119 L C 2.389 179.257 176.870 -0.003 0.000 1.085 119 L CA 1.123 55.960 54.840 -0.004 0.000 0.755 119 L CB -0.263 41.794 42.059 -0.004 0.000 0.904 119 L HN 0.239 nan 8.230 nan 0.000 0.435 120 Q N -0.437 119.361 119.800 -0.003 0.000 2.124 120 Q HA -0.188 4.151 4.340 -0.003 0.000 0.202 120 Q C 2.476 178.476 176.000 -0.001 0.000 0.977 120 Q CA 1.881 57.683 55.803 -0.002 0.000 0.850 120 Q CB -0.156 28.581 28.738 -0.002 0.000 0.901 120 Q HN 0.618 nan 8.270 nan 0.000 0.429 121 S N 0.384 116.082 115.700 -0.002 0.000 2.402 121 S HA -0.193 4.276 4.470 -0.003 0.000 0.229 121 S C 1.857 176.456 174.600 -0.001 0.000 1.021 121 S CA 1.306 59.505 58.200 -0.002 0.000 0.974 121 S CB -0.103 63.095 63.200 -0.003 0.000 0.800 121 S HN 0.274 nan 8.310 nan 0.000 0.484 122 E N 1.673 121.872 120.200 -0.002 0.000 2.072 122 E HA 0.014 4.362 4.350 -0.003 0.000 0.191 122 E C 1.762 178.361 176.600 -0.000 0.000 0.985 122 E CA 1.302 57.701 56.400 -0.001 0.000 0.801 122 E CB -0.600 29.099 29.700 -0.002 0.000 0.750 122 E HN 0.691 nan 8.360 nan 0.000 0.452 123 I N 0.361 120.931 120.570 -0.000 0.000 2.179 123 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 123 I C 2.498 178.617 176.117 0.003 0.000 1.088 123 I CA 1.349 62.649 61.300 0.001 0.000 1.357 123 I CB -0.311 37.689 38.000 0.000 0.000 1.051 123 I HN 0.215 nan 8.210 nan 0.000 0.409 124 Q N 1.333 121.135 119.800 0.003 0.000 2.096 124 Q HA -0.249 4.090 4.340 -0.003 0.000 0.204 124 Q C 2.227 178.230 176.000 0.006 0.000 0.982 124 Q CA 1.760 57.566 55.803 0.005 0.000 0.850 124 Q CB -0.334 28.407 28.738 0.004 0.000 0.901 124 Q HN 0.290 nan 8.270 nan 0.000 0.422 125 R N -0.785 119.718 120.500 0.004 0.000 2.080 125 R HA -0.127 4.211 4.340 -0.003 0.000 0.236 125 R C 2.062 178.365 176.300 0.005 0.000 1.137 125 R CA 1.823 57.926 56.100 0.004 0.000 0.943 125 R CB -0.409 29.892 30.300 0.002 0.000 0.846 125 R HN 0.276 nan 8.270 nan 0.000 0.431 126 V N 1.257 121.173 119.914 0.004 0.000 2.332 126 V HA -0.258 3.860 4.120 -0.003 0.000 0.248 126 V C 2.561 178.659 176.094 0.006 0.000 1.055 126 V CA 1.979 64.282 62.300 0.004 0.000 1.038 126 V CB -0.881 30.943 31.823 0.001 0.000 0.651 126 V HN 0.568 nan 8.190 nan 0.000 0.450 127 A N 0.758 123.582 122.820 0.007 0.000 1.902 127 A HA -0.255 4.064 4.320 -0.003 0.000 0.217 127 A C 2.236 179.830 177.584 0.017 0.000 1.181 127 A CA 1.987 54.031 52.037 0.011 0.000 0.623 127 A CB -0.418 18.589 19.000 0.012 0.000 0.818 127 A HN 0.808 nan 8.150 nan 0.000 0.443 128 E N -1.159 119.050 120.200 0.016 0.000 2.340 128 E HA -0.059 4.290 4.350 -0.003 0.000 0.194 128 E C 1.753 178.365 176.600 0.020 0.000 0.996 128 E CA 0.672 57.084 56.400 0.020 0.000 0.869 128 E CB -0.227 29.483 29.700 0.017 0.000 0.835 128 E HN 0.727 nan 8.360 nan 0.000 0.493 129 Q N 0.862 120.671 119.800 0.016 0.000 2.297 129 Q HA 0.080 4.419 4.340 -0.003 0.000 0.203 129 Q C 0.216 176.227 176.000 0.018 0.000 0.931 129 Q CA 0.511 56.323 55.803 0.014 0.000 0.885 129 Q CB 0.547 29.290 28.738 0.008 0.000 0.991 129 Q HN 0.112 nan 8.270 nan 0.000 0.498 130 T N 2.265 116.830 114.554 0.017 0.000 2.792 130 T HA 0.102 4.450 4.350 -0.003 0.000 0.286 130 T C -0.019 174.701 174.700 0.035 0.000 0.970 130 T CA 0.103 62.215 62.100 0.020 0.000 1.187 130 T CB 0.170 69.044 68.868 0.009 0.000 0.915 130 T HN 0.241 nan 8.240 nan 0.000 0.529 131 S N 2.808 118.537 115.700 0.048 0.000 2.579 131 S HA 0.759 5.228 4.470 -0.003 0.000 0.272 131 S C -1.350 173.327 174.600 0.130 0.000 1.141 131 S CA -1.120 57.127 58.200 0.079 0.000 0.843 131 S CB 1.608 64.840 63.200 0.054 0.000 1.122 131 S HN 0.516 nan 8.310 nan 0.000 0.468 132 F N 2.674 122.630 119.950 0.009 0.000 2.499 132 F HA 0.523 5.051 4.527 0.002 0.000 0.333 132 F C 0.615 176.439 175.800 0.039 0.000 1.138 132 F CA -0.351 57.657 58.000 0.014 0.000 0.945 132 F CB 1.105 40.109 39.000 0.007 0.000 1.181 132 F HN 1.019 nan 8.300 nan 0.000 0.435 133 N N 4.690 123.164 118.700 -0.376 0.000 2.699 133 N HA -0.241 4.497 4.740 -0.003 0.000 0.256 133 N C 0.934 176.434 175.510 -0.015 0.000 0.993 133 N CA 0.862 53.793 53.050 -0.198 0.000 0.759 133 N CB -0.717 37.681 38.487 -0.149 0.000 0.906 133 N HN 1.380 nan 8.380 nan 0.000 0.541 134 G N -0.182 108.613 108.800 -0.010 0.000 2.205 134 G HA2 -0.372 3.587 3.960 -0.003 0.000 0.261 134 G HA3 -0.372 3.587 3.960 -0.003 0.000 0.261 134 G C -0.144 174.798 174.900 0.070 0.000 0.980 134 G CA 0.699 45.814 45.100 0.025 0.000 0.632 134 G HN 0.684 nan 8.290 nan 0.000 0.533 135 Q N 1.023 120.898 119.800 0.124 0.000 2.322 135 Q HA 0.467 4.806 4.340 -0.003 0.000 0.256 135 Q C 0.075 176.181 176.000 0.176 0.000 0.960 135 Q CA -0.794 55.114 55.803 0.175 0.000 0.934 135 Q CB 0.435 29.328 28.738 0.259 0.000 1.200 135 Q HN 0.102 nan 8.270 nan 0.000 0.435 136 K N 4.199 124.689 120.400 0.149 0.000 2.401 136 K HA 0.055 4.373 4.320 -0.003 0.000 0.278 136 K C 0.442 177.135 176.600 0.155 0.000 1.018 136 K CA 0.298 56.659 56.287 0.123 0.000 0.981 136 K CB 0.707 33.266 32.500 0.099 0.000 0.933 136 K HN 0.752 nan 8.250 nan 0.000 0.477 137 L N 1.710 122.970 121.223 0.061 0.000 2.577 137 L HA 0.148 4.486 4.340 -0.003 0.000 0.225 137 L C 1.331 178.189 176.870 -0.020 0.000 1.053 137 L CA 0.319 55.122 54.840 -0.062 0.000 0.866 137 L CB 0.175 42.133 42.059 -0.169 0.000 1.132 137 L HN 0.391 nan 8.230 nan 0.000 0.486 138 L N -0.060 121.173 121.223 0.016 0.000 2.906 138 L HA 0.127 4.466 4.340 -0.003 0.000 0.255 138 L C 0.768 177.661 176.870 0.039 0.000 1.166 138 L CA -0.049 54.802 54.840 0.018 0.000 0.977 138 L CB 0.211 42.270 42.059 0.000 0.000 1.313 138 L HN 0.197 nan 8.230 nan 0.000 0.549 139 D N -0.363 120.071 120.400 0.056 0.000 2.349 139 D HA 0.089 4.727 4.640 -0.003 0.000 0.214 139 D C 1.392 177.727 176.300 0.058 0.000 1.063 139 D CA 0.691 54.722 54.000 0.051 0.000 0.847 139 D CB 0.663 41.492 40.800 0.048 0.000 0.933 139 D HN 0.193 nan 8.370 nan 0.000 0.513 140 G N 0.320 109.166 108.800 0.077 0.000 2.176 140 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.232 140 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.232 140 G C 1.111 176.062 174.900 0.085 0.000 0.986 140 G CA 0.646 45.791 45.100 0.076 0.000 0.643 140 G HN 0.639 nan 8.290 nan 0.000 0.522 141 S N -0.962 114.801 115.700 0.104 0.000 2.501 141 S HA 0.394 4.862 4.470 -0.003 0.000 0.220 141 S C 0.791 175.459 174.600 0.113 0.000 0.997 141 S CA 0.252 58.506 58.200 0.089 0.000 0.919 141 S CB 0.053 63.300 63.200 0.079 0.000 0.778 141 S HN 0.834 nan 8.310 nan 0.000 0.523 142 F N 3.334 123.302 119.950 0.031 0.000 2.439 142 F HA 0.440 4.964 4.527 -0.005 0.000 0.356 142 F C 0.280 176.100 175.800 0.034 0.000 1.161 142 F CA -0.681 57.341 58.000 0.038 0.000 1.151 142 F CB -0.016 39.015 39.000 0.052 0.000 1.222 142 F HN 0.079 nan 8.300 nan 0.000 0.558 143 N N 3.458 122.044 118.700 -0.190 0.000 2.234 143 N HA 0.361 5.099 4.740 -0.003 0.000 0.227 143 N C -0.591 174.823 175.510 -0.161 0.000 1.151 143 N CA 0.072 53.067 53.050 -0.091 0.000 0.865 143 N CB 1.071 39.523 38.487 -0.059 0.000 1.066 143 N HN 0.725 nan 8.380 nan 0.000 0.515 144 G N 0.674 109.244 108.800 -0.383 0.000 3.435 144 G HA2 0.043 4.001 3.960 -0.003 0.000 0.683 144 G HA3 0.043 4.001 3.960 -0.003 0.000 0.683 144 G C -0.855 173.845 174.900 -0.333 0.000 1.189 144 G CA -0.524 44.434 45.100 -0.237 0.000 1.069 144 G HN 0.337 nan 8.290 nan 0.000 0.508 145 V N -0.178 119.551 119.914 -0.308 0.000 2.864 145 V HA 0.902 5.020 4.120 -0.003 0.000 0.314 145 V C 0.127 176.107 176.094 -0.189 0.000 1.073 145 V CA -1.163 60.959 62.300 -0.297 0.000 0.956 145 V CB 1.954 33.520 31.823 -0.429 0.000 1.023 145 V HN 0.868 nan 8.190 nan 0.000 0.435 146 Q N 2.005 121.654 119.800 -0.253 0.000 2.230 146 Q HA 0.616 4.955 4.340 -0.003 0.000 0.248 146 Q C -1.711 174.093 176.000 -0.327 0.000 0.915 146 Q CA -0.206 55.518 55.803 -0.131 0.000 0.900 146 Q CB 2.165 30.863 28.738 -0.066 0.000 1.229 146 Q HN 0.753 nan 8.270 nan 0.000 0.439 147 F N 1.036 121.060 119.950 0.123 0.000 2.477 147 F HA 0.174 4.700 4.527 -0.001 0.000 0.335 147 F C 0.076 175.956 175.800 0.133 0.000 1.130 147 F CA -0.975 57.127 58.000 0.170 0.000 0.948 147 F CB 1.714 40.923 39.000 0.348 0.000 1.154 147 F HN 0.370 nan 8.300 nan 0.000 0.439 148 Q N 3.665 123.599 119.800 0.223 0.000 2.300 148 Q HA 0.283 4.621 4.340 -0.003 0.000 0.262 148 Q C -0.060 176.043 176.000 0.171 0.000 1.109 148 Q CA 0.351 56.242 55.803 0.147 0.000 0.905 148 Q CB 0.244 29.035 28.738 0.090 0.000 1.280 148 Q HN 0.641 nan 8.270 nan 0.000 0.426 149 I N 1.044 121.704 120.570 0.150 0.000 3.947 149 I HA 0.608 4.777 4.170 -0.003 0.000 0.327 149 I C 0.498 176.666 176.117 0.085 0.000 1.519 149 I CA -0.340 61.044 61.300 0.141 0.000 1.122 149 I CB 0.826 38.930 38.000 0.173 0.000 1.146 149 I HN 0.396 nan 8.210 nan 0.000 0.442 150 G N 0.012 108.852 108.800 0.067 0.000 3.015 150 G HA2 0.650 4.609 3.960 -0.003 0.000 0.281 150 G HA3 0.650 4.609 3.960 -0.003 0.000 0.281 150 G C 0.223 175.148 174.900 0.041 0.000 1.386 150 G CA -0.279 44.848 45.100 0.045 0.000 0.959 150 G HN 0.068 nan 8.290 nan 0.000 0.522 151 A N -0.718 122.121 122.820 0.030 0.000 2.072 151 A HA 0.265 4.583 4.320 -0.003 0.000 0.216 151 A C 0.932 178.529 177.584 0.022 0.000 1.156 151 A CA 0.541 52.594 52.037 0.026 0.000 0.701 151 A CB -0.256 18.757 19.000 0.021 0.000 0.816 151 A HN 0.475 nan 8.150 nan 0.000 0.458 152 N N -0.549 118.164 118.700 0.021 0.000 2.404 152 N HA 0.535 5.273 4.740 -0.003 0.000 0.297 152 N C -0.326 175.194 175.510 0.016 0.000 1.163 152 N CA 0.013 53.072 53.050 0.016 0.000 0.864 152 N CB 1.367 39.861 38.487 0.012 0.000 1.247 152 N HN 0.172 nan 8.380 nan 0.000 0.510 153 A N -0.287 122.540 122.820 0.012 0.000 2.540 153 A HA 0.442 4.760 4.320 -0.003 0.000 0.239 153 A C 1.326 178.915 177.584 0.008 0.000 1.061 153 A CA 0.907 52.949 52.037 0.009 0.000 0.758 153 A CB -0.742 18.261 19.000 0.005 0.000 0.991 153 A HN 1.006 nan 8.150 nan 0.000 0.502 154 G N 1.303 110.108 108.800 0.008 0.000 2.217 154 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.246 154 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.246 154 G C 0.082 174.989 174.900 0.010 0.000 0.990 154 G CA 0.437 45.541 45.100 0.006 0.000 0.627 154 G HN 0.857 nan 8.290 nan 0.000 0.522 155 E N 2.199 122.409 120.200 0.017 0.000 1.856 155 E HA 0.429 4.778 4.350 -0.003 0.000 0.263 155 E C 0.508 177.131 176.600 0.038 0.000 1.137 155 E CA 0.534 56.947 56.400 0.022 0.000 1.007 155 E CB 0.211 29.925 29.700 0.024 0.000 1.117 155 E HN 0.532 nan 8.360 nan 0.000 0.438 156 T N -0.950 113.624 114.554 0.033 0.000 2.906 156 T HA 0.657 5.005 4.350 -0.003 0.000 0.295 156 T C -0.210 174.509 174.700 0.033 0.000 1.075 156 T CA -0.808 61.327 62.100 0.059 0.000 1.005 156 T CB 1.371 70.271 68.868 0.054 0.000 1.136 156 T HN 0.122 nan 8.240 nan 0.000 0.498 157 I N 1.005 121.611 120.570 0.061 0.000 2.465 157 I HA 0.582 4.751 4.170 -0.003 0.000 0.291 157 I C 0.656 176.845 176.117 0.120 0.000 1.014 157 I CA -0.968 60.300 61.300 -0.054 0.000 1.093 157 I CB 1.996 39.750 38.000 -0.411 0.000 1.267 157 I HN 0.982 nan 8.210 nan 0.000 0.431 158 G N 5.334 114.179 108.800 0.076 0.000 2.332 158 G HA2 0.510 4.468 3.960 -0.003 0.000 0.310 158 G HA3 0.510 4.468 3.960 -0.003 0.000 0.310 158 G C -0.630 174.399 174.900 0.215 0.000 1.123 158 G CA -0.332 44.876 45.100 0.181 0.000 0.873 158 G HN 0.335 nan 8.290 nan 0.000 0.460 159 V N 2.686 122.864 119.914 0.440 0.000 2.408 159 V HA 0.186 4.305 4.120 -0.003 0.000 0.267 159 V C 0.818 177.134 176.094 0.370 0.000 1.047 159 V CA -0.332 62.216 62.300 0.413 0.000 0.937 159 V CB 0.829 33.008 31.823 0.594 0.000 0.999 159 V HN 0.789 nan 8.190 nan 0.000 0.472 160 S N 4.053 119.895 115.700 0.236 0.000 2.596 160 S HA 0.141 4.610 4.470 -0.003 0.000 0.260 160 S C 0.374 175.129 174.600 0.259 0.000 1.336 160 S CA -0.466 57.842 58.200 0.178 0.000 0.993 160 S CB 0.285 63.548 63.200 0.105 0.000 0.923 160 S HN 0.777 nan 8.310 nan 0.000 0.567 161 K N 1.213 121.714 120.400 0.169 0.000 2.504 161 K HA -0.015 4.303 4.320 -0.003 0.000 0.278 161 K C -0.864 175.865 176.600 0.215 0.000 1.025 161 K CA 0.448 56.849 56.287 0.190 0.000 1.093 161 K CB -0.163 32.393 32.500 0.092 0.000 0.873 161 K HN 0.408 nan 8.250 nan 0.000 0.483 162 I N 6.392 127.140 120.570 0.297 0.000 2.331 162 I HA 0.089 4.258 4.170 -0.003 0.000 0.292 162 I C 0.227 176.414 176.117 0.117 0.000 0.998 162 I CA -1.282 60.112 61.300 0.156 0.000 1.267 162 I CB 1.296 39.333 38.000 0.063 0.000 1.386 162 I HN 0.662 nan 8.210 nan 0.000 0.476 163 M N 4.743 124.385 119.600 0.070 0.000 2.252 163 M HA 0.124 4.602 4.480 -0.003 0.000 0.321 163 M C 0.136 176.466 176.300 0.049 0.000 1.070 163 M CA 0.035 55.367 55.300 0.054 0.000 1.143 163 M CB -0.427 32.194 32.600 0.035 0.000 1.498 163 M HN 0.372 nan 8.290 nan 0.000 0.445 164 N N 1.254 119.980 118.700 0.044 0.000 2.416 164 N HA 0.325 5.064 4.740 -0.003 0.000 0.265 164 N C 0.070 175.595 175.510 0.026 0.000 1.195 164 N CA 0.443 53.516 53.050 0.038 0.000 0.943 164 N CB 0.638 39.146 38.487 0.034 0.000 1.115 164 N HN 0.814 nan 8.380 nan 0.000 0.481 165 A N 3.822 126.656 122.820 0.023 0.000 2.275 165 A HA 0.061 4.380 4.320 -0.003 0.000 0.212 165 A C 0.838 178.430 177.584 0.013 0.000 1.201 165 A CA 0.044 52.090 52.037 0.015 0.000 0.843 165 A CB -0.148 18.858 19.000 0.010 0.000 0.873 165 A HN 0.762 nan 8.150 nan 0.000 0.492 166 Q N -0.114 119.695 119.800 0.016 0.000 2.428 166 Q HA 0.112 4.451 4.340 -0.003 0.000 0.276 166 Q C 1.543 177.550 176.000 0.011 0.000 1.059 166 Q CA 0.579 56.390 55.803 0.014 0.000 0.923 166 Q CB 0.489 29.237 28.738 0.017 0.000 1.283 166 Q HN 0.573 nan 8.270 nan 0.000 0.447 167 T N -1.968 112.591 114.554 0.009 0.000 2.929 167 T HA -0.136 4.213 4.350 -0.003 0.000 0.271 167 T C 1.563 176.268 174.700 0.007 0.000 1.085 167 T CA 1.015 63.118 62.100 0.006 0.000 1.125 167 T CB -0.083 68.787 68.868 0.005 0.000 0.874 167 T HN 0.600 nan 8.240 nan 0.000 0.494 168 A N 0.332 123.157 122.820 0.009 0.000 2.167 168 A HA 0.295 4.613 4.320 -0.003 0.000 0.214 168 A C 2.429 180.020 177.584 0.011 0.000 1.151 168 A CA 1.259 53.302 52.037 0.010 0.000 0.735 168 A CB -0.488 18.518 19.000 0.011 0.000 0.802 168 A HN 0.534 nan 8.150 nan 0.000 0.467 169 S N -1.667 114.040 115.700 0.011 0.000 2.741 169 S HA 0.199 4.668 4.470 -0.003 0.000 0.245 169 S C 0.390 174.996 174.600 0.011 0.000 1.083 169 S CA -0.313 57.895 58.200 0.012 0.000 0.873 169 S CB -0.377 62.833 63.200 0.016 0.000 0.814 169 S HN 0.377 nan 8.310 nan 0.000 0.476 170 L N 2.899 124.128 121.223 0.010 0.000 2.584 170 L HA 0.457 4.795 4.340 -0.003 0.000 0.272 170 L C 1.079 177.952 176.870 0.004 0.000 1.195 170 L CA 1.842 56.686 54.840 0.007 0.000 0.920 170 L CB 0.216 42.279 42.059 0.006 0.000 1.173 170 L HN 0.502 nan 8.230 nan 0.000 0.489 171 G N 1.995 110.798 108.800 0.004 0.000 2.253 171 G HA2 0.098 4.056 3.960 -0.003 0.000 0.209 171 G HA3 0.098 4.056 3.960 -0.003 0.000 0.209 171 G C 1.048 175.949 174.900 0.002 0.000 0.997 171 G CA 0.068 45.169 45.100 0.001 0.000 0.640 171 G HN 1.911 nan 8.290 nan 0.000 0.496 172 G N -0.469 108.334 108.800 0.004 0.000 2.593 172 G HA2 0.135 4.093 3.960 -0.003 0.000 0.237 172 G HA3 0.135 4.093 3.960 -0.003 0.000 0.237 172 G C 0.225 175.127 174.900 0.004 0.000 1.312 172 G CA 0.378 45.481 45.100 0.005 0.000 0.896 172 G HN 1.685 nan 8.290 nan 0.000 0.574 173 S N -0.494 115.208 115.700 0.003 0.000 2.564 173 S HA 0.495 4.963 4.470 -0.003 0.000 0.278 173 S C -0.015 174.586 174.600 0.001 0.000 1.333 173 S CA 0.346 58.547 58.200 0.003 0.000 1.048 173 S CB 1.342 64.544 63.200 0.003 0.000 0.900 173 S HN 1.300 nan 8.310 nan 0.000 0.505 174 L N 3.572 124.795 121.223 0.001 0.000 2.441 174 L HA 0.475 4.813 4.340 -0.003 0.000 0.270 174 L C -0.749 176.121 176.870 -0.000 0.000 0.973 174 L CA 0.076 54.915 54.840 -0.002 0.000 0.842 174 L CB 1.802 43.859 42.059 -0.003 0.000 1.239 174 L HN 0.584 nan 8.230 nan 0.000 0.406 175 T N 5.633 120.186 114.554 -0.002 0.000 2.770 175 T HA 0.823 5.172 4.350 -0.003 0.000 0.283 175 T C -0.624 174.075 174.700 -0.002 0.000 0.988 175 T CA -0.666 61.434 62.100 -0.000 0.000 0.957 175 T CB 0.912 69.780 68.868 0.001 0.000 0.930 175 T HN 0.701 nan 8.240 nan 0.000 0.443 176 R N 0.974 121.474 120.500 -0.000 0.000 2.747 176 R HA 0.507 4.846 4.340 -0.003 0.000 0.272 176 R C -1.609 174.691 176.300 0.001 0.000 1.032 176 R CA -0.832 55.266 56.100 -0.002 0.000 0.896 176 R CB 0.436 30.732 30.300 -0.006 0.000 1.253 176 R HN 0.417 nan 8.270 nan 0.000 0.461 177 T N 1.929 116.482 114.554 -0.002 0.000 2.767 177 T HA 0.469 4.817 4.350 -0.003 0.000 0.288 177 T C -0.293 174.407 174.700 -0.000 0.000 0.963 177 T CA -0.205 61.895 62.100 -0.001 0.000 1.019 177 T CB 1.069 69.933 68.868 -0.008 0.000 0.923 177 T HN 0.640 nan 8.240 nan 0.000 0.468 178 T N -0.503 114.060 114.554 0.015 0.000 2.907 178 T HA 0.767 5.115 4.350 -0.003 0.000 0.292 178 T C -0.658 174.075 174.700 0.056 0.000 1.043 178 T CA -0.950 61.167 62.100 0.029 0.000 1.003 178 T CB 2.003 70.896 68.868 0.041 0.000 1.084 178 T HN 0.396 nan 8.240 nan 0.000 0.483 179 S N 1.222 116.978 115.700 0.093 0.000 2.677 179 S HA 0.661 5.130 4.470 -0.003 0.000 0.283 179 S C -0.651 174.139 174.600 0.317 0.000 1.159 179 S CA -0.561 57.761 58.200 0.203 0.000 1.001 179 S CB 0.959 64.295 63.200 0.226 0.000 1.032 179 S HN 1.257 nan 8.310 nan 0.000 0.487 180 T N 3.017 117.722 114.554 0.252 0.000 2.829 180 T HA 0.779 5.128 4.350 -0.003 0.000 0.280 180 T C -0.145 174.620 174.700 0.108 0.000 0.999 180 T CA -0.771 61.451 62.100 0.204 0.000 0.983 180 T CB 0.801 69.741 68.868 0.120 0.000 0.968 180 T HN 0.769 nan 8.240 nan 0.000 0.446 181 I N -0.889 119.695 120.570 0.024 0.000 2.785 181 I HA 0.694 4.863 4.170 -0.003 0.000 0.302 181 I C -1.246 174.816 176.117 -0.091 0.000 1.069 181 I CA -1.174 60.031 61.300 -0.158 0.000 1.045 181 I CB 2.169 39.858 38.000 -0.518 0.000 1.236 181 I HN 0.358 nan 8.210 nan 0.000 0.429 182 D N 3.358 123.702 120.400 -0.094 0.000 2.264 182 D HA 0.335 4.973 4.640 -0.003 0.000 0.250 182 D C 0.988 177.238 176.300 -0.083 0.000 1.113 182 D CA -0.074 53.896 54.000 -0.049 0.000 0.871 182 D CB 2.190 42.971 40.800 -0.032 0.000 1.167 182 D HN 0.769 nan 8.370 nan 0.000 0.447 183 A N 2.252 125.046 122.820 -0.043 0.000 1.948 183 A HA -0.208 4.111 4.320 -0.003 0.000 0.220 183 A C 1.981 179.526 177.584 -0.066 0.000 1.177 183 A CA 2.200 54.188 52.037 -0.081 0.000 0.636 183 A CB -0.821 18.177 19.000 -0.004 0.000 0.815 183 A HN 0.668 nan 8.150 nan 0.000 0.449 184 T N -2.382 112.151 114.554 -0.034 0.000 3.051 184 T HA -0.101 4.247 4.350 -0.003 0.000 0.269 184 T C 0.991 175.675 174.700 -0.027 0.000 1.127 184 T CA 1.278 63.363 62.100 -0.024 0.000 1.107 184 T CB -0.387 68.474 68.868 -0.012 0.000 0.898 184 T HN 0.415 nan 8.240 nan 0.000 0.517 185 D N 1.485 121.850 120.400 -0.058 0.000 2.310 185 D HA 0.052 4.691 4.640 -0.003 0.000 0.212 185 D C 0.846 177.109 176.300 -0.061 0.000 0.965 185 D CA 0.432 54.390 54.000 -0.071 0.000 0.879 185 D CB -0.231 40.496 40.800 -0.121 0.000 0.921 185 D HN 0.444 nan 8.370 nan 0.000 0.510 186 L N 1.869 123.064 121.223 -0.048 0.000 2.533 186 L HA 0.069 4.408 4.340 -0.003 0.000 0.239 186 L C 1.650 178.592 176.870 0.119 0.000 1.376 186 L CA -0.145 54.694 54.840 -0.002 0.000 1.240 186 L CB -0.408 41.641 42.059 -0.017 0.000 1.487 186 L HN -0.044 nan 8.230 nan 0.000 0.419 187 T N -3.713 110.885 114.554 0.073 0.000 3.035 187 T HA -0.085 4.263 4.350 -0.003 0.000 0.268 187 T C 1.201 175.898 174.700 -0.005 0.000 1.109 187 T CA 0.630 62.791 62.100 0.102 0.000 1.119 187 T CB -0.060 68.829 68.868 0.035 0.000 0.900 187 T HN 0.323 nan 8.240 nan 0.000 0.503 188 K N 1.058 121.427 120.400 -0.052 0.000 2.981 188 K HA 0.229 4.547 4.320 -0.003 0.000 0.213 188 K C 0.518 177.017 176.600 -0.169 0.000 1.154 188 K CA -0.434 55.750 56.287 -0.172 0.000 1.111 188 K CB 0.058 32.496 32.500 -0.104 0.000 0.975 188 K HN 0.621 nan 8.250 nan 0.000 0.462 189 Y N 0.164 120.446 120.300 -0.028 0.000 2.315 189 Y HA -0.185 4.364 4.550 -0.003 0.000 0.288 189 Y C 1.343 177.234 175.900 -0.015 0.000 1.154 189 Y CA 1.023 59.108 58.100 -0.026 0.000 1.229 189 Y CB -0.487 37.957 38.460 -0.027 0.000 0.980 189 Y HN 0.131 nan 8.280 nan 0.000 0.540 190 D N -0.391 119.700 120.400 -0.514 0.000 2.340 190 D HA 0.008 4.646 4.640 -0.003 0.000 0.220 190 D C -0.135 176.078 176.300 -0.146 0.000 1.039 190 D CA 0.123 53.961 54.000 -0.270 0.000 0.866 190 D CB -0.601 39.955 40.800 -0.407 0.000 0.913 190 D HN 0.226 nan 8.370 nan 0.000 0.523 191 T N 1.259 115.736 114.554 -0.128 0.000 2.749 191 T HA 0.511 4.860 4.350 -0.003 0.000 0.295 191 T C 0.324 175.007 174.700 -0.028 0.000 0.936 191 T CA -0.502 61.556 62.100 -0.070 0.000 1.060 191 T CB 1.182 70.010 68.868 -0.065 0.000 0.904 191 T HN 0.276 nan 8.240 nan 0.000 0.500 192 A N 4.793 127.603 122.820 -0.017 0.000 2.445 192 A HA 0.538 4.856 4.320 -0.003 0.000 0.242 192 A C 0.241 177.826 177.584 0.002 0.000 1.075 192 A CA -0.247 51.789 52.037 -0.000 0.000 0.777 192 A CB 0.007 19.007 19.000 0.000 0.000 1.013 192 A HN 0.858 nan 8.150 nan 0.000 0.493 193 M N 2.226 121.833 119.600 0.011 0.000 2.167 193 M HA 0.468 4.946 4.480 -0.003 0.000 0.333 193 M C 0.332 176.639 176.300 0.012 0.000 1.030 193 M CA -0.081 55.227 55.300 0.013 0.000 0.963 193 M CB 1.764 34.377 32.600 0.022 0.000 1.589 193 M HN 0.821 nan 8.290 nan 0.000 0.431 194 A N 2.558 125.384 122.820 0.009 0.000 2.287 194 A HA 0.805 5.123 4.320 -0.003 0.000 0.273 194 A C 0.207 177.797 177.584 0.010 0.000 1.091 194 A CA -0.643 51.399 52.037 0.008 0.000 0.817 194 A CB 0.399 19.402 19.000 0.005 0.000 1.069 194 A HN 0.897 nan 8.150 nan 0.000 0.492 195 A N -0.304 122.521 122.820 0.008 0.000 2.546 195 A HA 0.462 4.781 4.320 -0.003 0.000 0.243 195 A C 1.526 179.114 177.584 0.007 0.000 1.063 195 A CA 0.908 52.949 52.037 0.007 0.000 0.757 195 A CB -0.948 18.055 19.000 0.005 0.000 0.991 195 A HN 2.732 nan 8.150 nan 0.000 0.503 196 G N 2.160 110.964 108.800 0.008 0.000 2.175 196 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.244 196 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.244 196 G C 0.488 175.395 174.900 0.011 0.000 0.982 196 G CA 0.714 45.819 45.100 0.008 0.000 0.641 196 G HN 0.673 nan 8.290 nan 0.000 0.527 197 D N -0.646 119.762 120.400 0.015 0.000 2.183 197 D HA 0.183 4.821 4.640 -0.003 0.000 0.203 197 D C 0.929 177.246 176.300 0.028 0.000 0.969 197 D CA 1.091 55.102 54.000 0.019 0.000 0.842 197 D CB 0.264 41.075 40.800 0.019 0.000 0.957 197 D HN 0.498 nan 8.370 nan 0.000 0.484 198 L N 0.288 121.528 121.223 0.030 0.000 2.439 198 L HA 0.400 4.738 4.340 -0.003 0.000 0.270 198 L C -0.811 176.071 176.870 0.020 0.000 0.972 198 L CA -0.390 54.472 54.840 0.038 0.000 0.836 198 L CB 1.919 44.014 42.059 0.060 0.000 1.255 198 L HN -0.097 nan 8.230 nan 0.000 0.404 199 T N 3.153 117.715 114.554 0.013 0.000 2.863 199 T HA 0.750 5.098 4.350 -0.003 0.000 0.285 199 T C -0.646 174.043 174.700 -0.019 0.000 1.009 199 T CA -0.716 61.382 62.100 -0.003 0.000 0.989 199 T CB 1.529 70.395 68.868 -0.003 0.000 1.004 199 T HN 0.363 nan 8.240 nan 0.000 0.455 200 I N 3.061 123.610 120.570 -0.034 0.000 2.418 200 I HA 0.390 4.558 4.170 -0.003 0.000 0.287 200 I C 0.030 176.119 176.117 -0.046 0.000 1.008 200 I CA -0.616 60.649 61.300 -0.059 0.000 1.104 200 I CB 0.903 38.852 38.000 -0.085 0.000 1.264 200 I HN 0.818 nan 8.210 nan 0.000 0.438 201 N N 5.196 123.869 118.700 -0.044 0.000 2.716 201 N HA -0.220 4.518 4.740 -0.003 0.000 0.250 201 N C 1.164 176.660 175.510 -0.023 0.000 1.033 201 N CA 1.359 54.390 53.050 -0.031 0.000 0.727 201 N CB -0.928 37.540 38.487 -0.031 0.000 0.950 201 N HN 1.134 nan 8.380 nan 0.000 0.541 202 G N -3.278 105.510 108.800 -0.020 0.000 2.176 202 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.253 202 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.253 202 G C -0.005 174.886 174.900 -0.015 0.000 0.979 202 G CA 0.299 45.391 45.100 -0.014 0.000 0.641 202 G HN 0.516 nan 8.290 nan 0.000 0.530 203 V N 1.541 121.443 119.914 -0.019 0.000 2.370 203 V HA 0.474 4.593 4.120 -0.003 0.000 0.279 203 V C 0.285 176.370 176.094 -0.015 0.000 1.029 203 V CA -0.709 61.580 62.300 -0.019 0.000 0.870 203 V CB 1.666 33.474 31.823 -0.024 0.000 0.984 203 V HN 0.343 nan 8.190 nan 0.000 0.451 204 D N 3.579 123.973 120.400 -0.010 0.000 2.417 204 D HA 0.032 4.671 4.640 -0.003 0.000 0.250 204 D C 1.058 177.356 176.300 -0.004 0.000 1.166 204 D CA 0.086 54.083 54.000 -0.005 0.000 0.881 204 D CB 1.777 42.576 40.800 -0.003 0.000 1.164 204 D HN 0.415 nan 8.370 nan 0.000 0.467 205 V N 2.142 122.057 119.914 0.001 0.000 3.217 205 V HA 0.336 4.454 4.120 -0.003 0.000 0.264 205 V C 1.193 177.292 176.094 0.008 0.000 1.135 205 V CA 0.863 63.165 62.300 0.004 0.000 1.142 205 V CB -1.227 30.602 31.823 0.011 0.000 0.754 205 V HN 0.852 nan 8.190 nan 0.000 0.484 206 G N 0.351 109.156 108.800 0.008 0.000 2.698 206 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.225 206 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.225 206 G C -0.346 174.562 174.900 0.013 0.000 1.345 206 G CA -0.062 45.044 45.100 0.009 0.000 0.871 206 G HN 0.752 nan 8.290 nan 0.000 0.540 207 K N -0.260 120.147 120.400 0.012 0.000 2.401 207 K HA 0.492 4.811 4.320 -0.003 0.000 0.278 207 K C -0.088 176.522 176.600 0.018 0.000 1.018 207 K CA -0.037 56.258 56.287 0.014 0.000 0.981 207 K CB 0.010 32.517 32.500 0.011 0.000 0.933 207 K HN 0.436 nan 8.250 nan 0.000 0.477 208 I N 3.900 124.482 120.570 0.020 0.000 2.478 208 I HA 0.114 4.282 4.170 -0.003 0.000 0.287 208 I C -0.586 175.546 176.117 0.025 0.000 1.042 208 I CA -1.064 60.251 61.300 0.025 0.000 1.067 208 I CB 1.868 39.886 38.000 0.031 0.000 1.233 208 I HN 0.611 nan 8.210 nan 0.000 0.431 209 D N 4.643 125.058 120.400 0.026 0.000 2.400 209 D HA 0.179 4.818 4.640 -0.003 0.000 0.238 209 D C 0.397 176.718 176.300 0.034 0.000 1.157 209 D CA 0.158 54.174 54.000 0.026 0.000 0.889 209 D CB 1.048 41.864 40.800 0.027 0.000 1.199 209 D HN 0.599 nan 8.370 nan 0.000 0.436 210 A N 1.083 123.921 122.820 0.031 0.000 2.546 210 A HA 0.428 4.747 4.320 -0.003 0.000 0.243 210 A C 0.393 178.022 177.584 0.076 0.000 1.063 210 A CA 0.154 52.215 52.037 0.040 0.000 0.757 210 A CB 0.004 19.015 19.000 0.019 0.000 0.991 210 A HN 0.565 nan 8.150 nan 0.000 0.503 211 A N 2.049 124.948 122.820 0.132 0.000 2.242 211 A HA 0.645 4.963 4.320 -0.003 0.000 0.304 211 A C 1.061 178.815 177.584 0.283 0.000 1.100 211 A CA 0.147 52.287 52.037 0.172 0.000 0.860 211 A CB 0.711 19.808 19.000 0.162 0.000 1.168 211 A HN 0.954 nan 8.150 nan 0.000 0.503 212 S N -0.969 114.830 115.700 0.165 0.000 2.512 212 S HA 0.198 4.667 4.470 -0.003 0.000 0.216 212 S C 0.401 174.918 174.600 -0.138 0.000 1.006 212 S CA 0.624 58.914 58.200 0.149 0.000 0.915 212 S CB 0.087 63.328 63.200 0.068 0.000 0.824 212 S HN 1.114 nan 8.310 nan 0.000 0.497 213 T N -1.934 112.372 114.554 -0.413 0.000 2.864 213 T HA 0.755 5.104 4.350 -0.003 0.000 0.299 213 T C 0.923 175.142 174.700 -0.802 0.000 1.166 213 T CA -0.225 61.378 62.100 -0.828 0.000 1.007 213 T CB 1.507 70.164 68.868 -0.351 0.000 1.219 213 T HN -0.116 nan 8.240 nan 0.000 0.506 214 A N 0.328 122.708 122.820 -0.733 0.000 1.933 214 A HA -0.055 4.264 4.320 -0.003 0.000 0.218 214 A C 2.149 179.644 177.584 -0.148 0.000 1.175 214 A CA 1.631 53.517 52.037 -0.253 0.000 0.628 214 A CB -1.024 17.901 19.000 -0.125 0.000 0.814 214 A HN 0.792 nan 8.150 nan 0.000 0.444 215 Q N -0.393 119.333 119.800 -0.124 0.000 2.119 215 Q HA -0.127 4.211 4.340 -0.003 0.000 0.201 215 Q C 1.970 177.973 176.000 0.005 0.000 0.972 215 Q CA 1.655 57.459 55.803 0.002 0.000 0.847 215 Q CB -0.282 28.498 28.738 0.070 0.000 0.903 215 Q HN 0.854 nan 8.270 nan 0.000 0.433 216 E N 0.212 120.391 120.200 -0.035 0.000 2.051 216 E HA -0.252 4.097 4.350 -0.003 0.000 0.192 216 E C 1.950 178.543 176.600 -0.011 0.000 0.991 216 E CA 0.937 57.336 56.400 -0.002 0.000 0.799 216 E CB 0.065 29.759 29.700 -0.009 0.000 0.748 216 E HN 0.037 nan 8.360 nan 0.000 0.449 217 R N 0.883 121.370 120.500 -0.022 0.000 2.105 217 R HA -0.087 4.251 4.340 -0.003 0.000 0.239 217 R C 1.972 178.224 176.300 -0.081 0.000 1.135 217 R CA 1.779 57.875 56.100 -0.006 0.000 0.967 217 R CB -0.961 29.373 30.300 0.056 0.000 0.861 217 R HN 0.236 nan 8.270 nan 0.000 0.442 218 A N 0.219 122.920 122.820 -0.199 0.000 1.908 218 A HA -0.075 4.244 4.320 -0.003 0.000 0.218 218 A C 2.398 179.729 177.584 -0.422 0.000 1.181 218 A CA 1.999 53.773 52.037 -0.438 0.000 0.627 218 A CB -1.125 17.365 19.000 -0.851 0.000 0.818 218 A HN 0.490 nan 8.150 nan 0.000 0.445 219 A N -0.900 121.782 122.820 -0.231 0.000 1.898 219 A HA -0.195 4.123 4.320 -0.003 0.000 0.216 219 A C 2.131 179.735 177.584 0.034 0.000 1.181 219 A CA 1.646 53.706 52.037 0.038 0.000 0.620 219 A CB -0.575 18.531 19.000 0.177 0.000 0.819 219 A HN 0.655 nan 8.150 nan 0.000 0.442 220 Q N -0.455 119.354 119.800 0.014 0.000 2.050 220 Q HA -0.126 4.213 4.340 -0.003 0.000 0.202 220 Q C 2.102 178.123 176.000 0.035 0.000 0.980 220 Q CA 1.586 57.407 55.803 0.030 0.000 0.840 220 Q CB -0.347 28.409 28.738 0.029 0.000 0.898 220 Q HN 0.677 nan 8.270 nan 0.000 0.424 221 L N -0.084 121.157 121.223 0.030 0.000 2.046 221 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 221 L C 2.459 179.376 176.870 0.079 0.000 1.077 221 L CA 1.211 56.096 54.840 0.073 0.000 0.747 221 L CB -0.621 41.512 42.059 0.123 0.000 0.896 221 L HN 0.262 nan 8.230 nan 0.000 0.432 222 T N -0.968 113.623 114.554 0.062 0.000 2.684 222 T HA -0.270 4.078 4.350 -0.003 0.000 0.267 222 T C 1.779 176.521 174.700 0.070 0.000 1.036 222 T CA 1.747 63.896 62.100 0.082 0.000 1.148 222 T CB -0.156 68.780 68.868 0.114 0.000 0.863 222 T HN 0.387 nan 8.240 nan 0.000 0.436 223 E N 0.755 120.994 120.200 0.065 0.000 2.072 223 E HA -0.093 4.255 4.350 -0.003 0.000 0.191 223 E C 2.374 178.998 176.600 0.040 0.000 0.985 223 E CA 0.971 57.404 56.400 0.055 0.000 0.801 223 E CB -0.207 29.525 29.700 0.053 0.000 0.750 223 E HN 0.468 nan 8.360 nan 0.000 0.452 224 A N 0.845 123.688 122.820 0.038 0.000 1.898 224 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 224 A C 2.147 179.742 177.584 0.018 0.000 1.181 224 A CA 1.142 53.195 52.037 0.027 0.000 0.620 224 A CB -0.535 18.484 19.000 0.031 0.000 0.819 224 A HN 0.322 nan 8.150 nan 0.000 0.442 225 I N 0.146 120.727 120.570 0.018 0.000 2.226 225 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 225 I C 1.789 177.906 176.117 0.000 0.000 1.100 225 I CA 1.123 62.418 61.300 -0.007 0.000 1.374 225 I CB -0.348 37.631 38.000 -0.036 0.000 1.057 225 I HN 0.270 nan 8.210 nan 0.000 0.413 226 N N 0.577 119.290 118.700 0.021 0.000 2.396 226 N HA -0.131 4.607 4.740 -0.003 0.000 0.180 226 N C 1.776 177.303 175.510 0.029 0.000 1.028 226 N CA 0.627 53.699 53.050 0.036 0.000 0.893 226 N CB -0.377 38.142 38.487 0.054 0.000 0.967 226 N HN 0.309 nan 8.380 nan 0.000 0.440 227 R N 0.997 121.507 120.500 0.016 0.000 2.127 227 R HA -0.082 4.256 4.340 -0.003 0.000 0.238 227 R C 1.170 177.460 176.300 -0.017 0.000 1.134 227 R CA 1.317 57.419 56.100 0.003 0.000 0.975 227 R CB 0.137 30.439 30.300 0.003 0.000 0.865 227 R HN 0.195 nan 8.270 nan 0.000 0.447 228 V N -2.252 117.651 119.914 -0.018 0.000 3.376 228 V HA 0.189 4.308 4.120 -0.003 0.000 0.313 228 V C 1.509 177.581 176.094 -0.037 0.000 1.393 228 V CA 0.544 62.822 62.300 -0.037 0.000 1.125 228 V CB 0.505 32.309 31.823 -0.031 0.000 1.037 228 V HN 0.208 nan 8.190 nan 0.000 0.440 229 S N 2.821 118.516 115.700 -0.007 0.000 2.387 229 S HA -0.227 4.242 4.470 -0.003 0.000 0.230 229 S C 2.179 176.802 174.600 0.039 0.000 1.035 229 S CA 2.549 60.777 58.200 0.048 0.000 1.014 229 S CB -0.468 62.809 63.200 0.128 0.000 0.836 229 S HN 1.084 nan 8.310 nan 0.000 0.466 230 S N -0.271 115.322 115.700 -0.177 0.000 2.515 230 S HA 0.020 4.488 4.470 -0.003 0.000 0.231 230 S C 1.859 176.294 174.600 -0.274 0.000 0.987 230 S CA 0.818 58.680 58.200 -0.563 0.000 0.936 230 S CB -0.324 62.212 63.200 -1.107 0.000 0.766 230 S HN 0.723 nan 8.310 nan 0.000 0.528 231 Q N 1.184 120.896 119.800 -0.146 0.000 2.226 231 Q HA -0.037 4.301 4.340 -0.003 0.000 0.199 231 Q C 2.026 178.000 176.000 -0.043 0.000 0.945 231 Q CA 1.533 57.283 55.803 -0.088 0.000 0.861 231 Q CB -0.100 28.593 28.738 -0.074 0.000 0.953 231 Q HN 0.804 nan 8.270 nan 0.000 0.490 232 T N -2.170 112.368 114.554 -0.028 0.000 3.051 232 T HA 0.083 4.432 4.350 -0.003 0.000 0.255 232 T C 0.603 175.307 174.700 0.006 0.000 1.085 232 T CA 0.449 62.539 62.100 -0.016 0.000 1.109 232 T CB 0.078 68.930 68.868 -0.027 0.000 0.921 232 T HN 0.313 nan 8.240 nan 0.000 0.488 233 N N 0.504 119.231 118.700 0.045 0.000 2.741 233 N HA -0.117 4.621 4.740 -0.003 0.000 0.250 233 N C -0.858 174.676 175.510 0.041 0.000 1.115 233 N CA 0.647 53.747 53.050 0.083 0.000 0.724 233 N CB -1.803 36.723 38.487 0.066 0.000 1.090 233 N HN 0.458 nan 8.380 nan 0.000 0.558 234 V N -0.332 119.594 119.914 0.019 0.000 2.540 234 V HA 0.829 4.947 4.120 -0.003 0.000 0.302 234 V C 0.830 176.919 176.094 -0.010 0.000 1.035 234 V CA -0.472 61.813 62.300 -0.025 0.000 0.873 234 V CB 2.091 33.864 31.823 -0.083 0.000 0.992 234 V HN 0.249 nan 8.190 nan 0.000 0.428 235 G N 2.519 111.311 108.800 -0.014 0.000 2.482 235 G HA2 0.779 4.737 3.960 -0.003 0.000 0.317 235 G HA3 0.779 4.737 3.960 -0.003 0.000 0.317 235 G C -0.829 174.062 174.900 -0.015 0.000 1.241 235 G CA -0.412 44.691 45.100 0.006 0.000 0.967 235 G HN 1.073 nan 8.290 nan 0.000 0.482 236 A N 0.501 123.326 122.820 0.009 0.000 2.337 236 A HA 0.839 5.157 4.320 -0.003 0.000 0.329 236 A C -0.113 177.521 177.584 0.082 0.000 1.146 236 A CA -0.633 51.427 52.037 0.038 0.000 0.800 236 A CB 1.868 20.895 19.000 0.045 0.000 1.220 236 A HN 1.223 nan 8.150 nan 0.000 0.472 237 S N 0.837 116.607 115.700 0.116 0.000 2.647 237 S HA 0.520 4.989 4.470 -0.003 0.000 0.300 237 S C -1.492 173.240 174.600 0.220 0.000 1.129 237 S CA -0.337 57.944 58.200 0.136 0.000 1.029 237 S CB 0.643 63.897 63.200 0.091 0.000 1.007 237 S HN 0.686 nan 8.310 nan 0.000 0.484 238 Y N 4.321 124.656 120.300 0.059 0.000 2.417 238 Y HA 0.337 4.885 4.550 -0.003 0.000 0.336 238 Y C -0.260 175.662 175.900 0.036 0.000 0.961 238 Y CA -0.846 57.287 58.100 0.056 0.000 1.215 238 Y CB 0.522 39.015 38.460 0.054 0.000 1.120 238 Y HN 0.576 nan 8.280 nan 0.000 0.499 239 D N 6.238 126.690 120.400 0.086 0.000 2.380 239 D HA 0.092 4.731 4.640 -0.003 0.000 0.230 239 D C 0.306 176.474 176.300 -0.221 0.000 1.154 239 D CA 0.005 53.962 54.000 -0.072 0.000 0.859 239 D CB 1.281 42.090 40.800 0.016 0.000 1.045 239 D HN 0.679 nan 8.370 nan 0.000 0.495 240 K N 1.453 121.611 120.400 -0.403 0.000 2.439 240 K HA -0.023 4.296 4.320 -0.003 0.000 0.197 240 K C 1.559 178.058 176.600 -0.169 0.000 1.041 240 K CA 0.654 56.690 56.287 -0.418 0.000 0.970 240 K CB 0.445 32.683 32.500 -0.437 0.000 0.773 240 K HN 0.350 nan 8.250 nan 0.000 0.479 241 T N 0.283 114.770 114.554 -0.111 0.000 2.809 241 T HA -0.108 4.241 4.350 -0.003 0.000 0.260 241 T C 2.071 176.754 174.700 -0.028 0.000 1.039 241 T CA 1.825 63.891 62.100 -0.057 0.000 1.141 241 T CB -0.181 68.662 68.868 -0.043 0.000 0.869 241 T HN 0.424 nan 8.240 nan 0.000 0.437 242 T N -0.959 113.587 114.554 -0.014 0.000 3.067 242 T HA 0.333 4.681 4.350 -0.003 0.000 0.257 242 T C 1.738 176.460 174.700 0.038 0.000 1.105 242 T CA 0.742 62.850 62.100 0.014 0.000 1.104 242 T CB -0.329 68.555 68.868 0.025 0.000 0.925 242 T HN 0.550 nan 8.240 nan 0.000 0.498 243 G N 1.341 110.173 108.800 0.054 0.000 2.198 243 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.257 243 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.257 243 G C -0.375 174.639 174.900 0.190 0.000 1.042 243 G CA 0.028 45.212 45.100 0.140 0.000 0.791 243 G HN 0.705 nan 8.290 nan 0.000 0.502 244 Q N -1.024 118.897 119.800 0.202 0.000 2.365 244 Q HA 0.623 4.961 4.340 -0.003 0.000 0.269 244 Q C -0.464 175.689 176.000 0.255 0.000 1.061 244 Q CA -0.981 54.923 55.803 0.168 0.000 0.816 244 Q CB 3.082 31.883 28.738 0.105 0.000 1.325 244 Q HN 0.173 nan 8.270 nan 0.000 0.446 245 V N 1.846 121.865 119.914 0.174 0.000 2.398 245 V HA 0.412 4.530 4.120 -0.003 0.000 0.286 245 V C -0.265 175.995 176.094 0.277 0.000 1.026 245 V CA -0.428 62.006 62.300 0.223 0.000 0.868 245 V CB 1.613 33.525 31.823 0.148 0.000 0.982 245 V HN 0.764 nan 8.190 nan 0.000 0.443 246 T N 6.437 121.138 114.554 0.244 0.000 2.792 246 T HA 0.601 4.949 4.350 -0.003 0.000 0.280 246 T C -0.300 174.485 174.700 0.143 0.000 0.990 246 T CA -0.361 61.863 62.100 0.206 0.000 0.960 246 T CB 1.012 69.959 68.868 0.132 0.000 0.939 246 T HN 0.350 nan 8.240 nan 0.000 0.439 247 L N 3.094 124.372 121.223 0.091 0.000 2.334 247 L HA 0.575 4.914 4.340 -0.003 0.000 0.277 247 L C 0.345 177.194 176.870 -0.035 0.000 1.075 247 L CA -0.555 54.241 54.840 -0.074 0.000 0.804 247 L CB 1.134 43.000 42.059 -0.322 0.000 1.174 247 L HN 0.595 nan 8.230 nan 0.000 0.438 248 T N 1.198 115.727 114.554 -0.041 0.000 2.886 248 T HA 0.554 4.902 4.350 -0.003 0.000 0.292 248 T C -0.650 174.030 174.700 -0.034 0.000 1.012 248 T CA -0.549 61.536 62.100 -0.024 0.000 0.982 248 T CB 2.064 70.927 68.868 -0.009 0.000 1.018 248 T HN 0.586 nan 8.240 nan 0.000 0.451 249 S N 0.434 116.117 115.700 -0.029 0.000 2.615 249 S HA 0.360 4.828 4.470 -0.003 0.000 0.269 249 S C 0.456 175.046 174.600 -0.016 0.000 1.161 249 S CA -0.716 57.470 58.200 -0.023 0.000 0.817 249 S CB 1.024 64.203 63.200 -0.035 0.000 1.131 249 S HN 0.898 nan 8.310 nan 0.000 0.467 250 N N 1.044 119.738 118.700 -0.010 0.000 2.467 250 N HA 0.413 5.152 4.740 -0.003 0.000 0.184 250 N C 0.117 175.623 175.510 -0.006 0.000 1.106 250 N CA 0.357 53.403 53.050 -0.007 0.000 0.892 250 N CB 0.279 38.764 38.487 -0.002 0.000 0.969 250 N HN 0.597 nan 8.380 nan 0.000 0.454 251 A N -0.083 122.731 122.820 -0.009 0.000 2.588 251 A HA 0.753 5.071 4.320 -0.003 0.000 0.290 251 A C -1.011 176.564 177.584 -0.016 0.000 1.136 251 A CA -0.651 51.380 52.037 -0.009 0.000 0.681 251 A CB 0.450 19.446 19.000 -0.007 0.000 1.282 251 A HN 0.286 nan 8.150 nan 0.000 0.421 252 A N -0.072 122.740 122.820 -0.013 0.000 2.561 252 A HA 0.457 4.776 4.320 -0.003 0.000 0.234 252 A C -0.117 177.449 177.584 -0.030 0.000 1.055 252 A CA 0.481 52.508 52.037 -0.017 0.000 0.756 252 A CB -0.633 18.362 19.000 -0.008 0.000 0.986 252 A HN 0.707 nan 8.150 nan 0.000 0.505 253 I N 1.717 122.259 120.570 -0.047 0.000 2.321 253 I HA 0.406 4.574 4.170 -0.003 0.000 0.291 253 I C 0.739 176.819 176.117 -0.061 0.000 0.998 253 I CA -0.084 61.172 61.300 -0.074 0.000 1.227 253 I CB 1.647 39.565 38.000 -0.137 0.000 1.368 253 I HN 0.676 nan 8.210 nan 0.000 0.466 254 A N 7.184 129.973 122.820 -0.051 0.000 2.343 254 A HA 0.534 4.853 4.320 -0.003 0.000 0.305 254 A C -0.265 177.294 177.584 -0.040 0.000 1.308 254 A CA -0.339 51.678 52.037 -0.033 0.000 0.949 254 A CB 0.048 19.035 19.000 -0.022 0.000 1.148 254 A HN 0.491 nan 8.150 nan 0.000 0.545 255 V N 2.741 122.639 119.914 -0.026 0.000 2.370 255 V HA 0.665 4.784 4.120 -0.003 0.000 0.279 255 V C 0.609 176.713 176.094 0.017 0.000 1.029 255 V CA 0.486 62.780 62.300 -0.009 0.000 0.870 255 V CB 0.600 32.436 31.823 0.021 0.000 0.984 255 V HN 1.161 nan 8.190 nan 0.000 0.451 256 A N 3.743 126.572 122.820 0.014 0.000 2.507 256 A HA 1.093 5.411 4.320 -0.003 0.000 0.284 256 A C 0.079 177.677 177.584 0.023 0.000 1.281 256 A CA -0.295 51.753 52.037 0.019 0.000 0.744 256 A CB 1.626 20.631 19.000 0.009 0.000 1.332 256 A HN 2.029 nan 8.150 nan 0.000 0.454 257 G N -3.386 105.426 108.800 0.019 0.000 2.381 257 G HA2 0.512 4.471 3.960 -0.003 0.000 0.672 257 G HA3 0.512 4.471 3.960 -0.003 0.000 0.672 257 G C 0.489 175.400 174.900 0.019 0.000 1.324 257 G CA 0.355 45.466 45.100 0.019 0.000 0.975 257 G HN 2.005 nan 8.290 nan 0.000 0.593 258 A N -0.494 122.335 122.820 0.015 0.000 2.067 258 A HA 0.521 4.839 4.320 -0.003 0.000 0.217 258 A C 2.717 180.309 177.584 0.013 0.000 1.156 258 A CA 2.525 54.569 52.037 0.012 0.000 0.683 258 A CB -0.665 18.340 19.000 0.009 0.000 0.808 258 A HN 2.322 nan 8.150 nan 0.000 0.455 259 A N 0.206 123.037 122.820 0.018 0.000 1.855 259 A HA -0.061 4.258 4.320 -0.003 0.000 0.215 259 A C 1.238 178.833 177.584 0.018 0.000 1.191 259 A CA 1.339 53.386 52.037 0.017 0.000 0.613 259 A CB -0.616 18.398 19.000 0.023 0.000 0.829 259 A HN 0.797 nan 8.150 nan 0.000 0.442 260 N N 0.093 118.810 118.700 0.028 0.000 2.686 260 N HA -0.173 4.565 4.740 -0.003 0.000 0.261 260 N C -1.180 174.343 175.510 0.022 0.000 1.001 260 N CA 1.119 54.187 53.050 0.030 0.000 0.764 260 N CB -1.066 37.435 38.487 0.023 0.000 0.898 260 N HN 0.497 nan 8.380 nan 0.000 0.544 261 D N -1.233 119.180 120.400 0.022 0.000 2.613 261 D HA 0.464 5.102 4.640 -0.003 0.000 0.230 261 D C 0.609 176.907 176.300 -0.004 0.000 1.365 261 D CA 0.169 54.171 54.000 0.004 0.000 0.976 261 D CB 0.901 41.698 40.800 -0.005 0.000 1.415 261 D HN 0.216 nan 8.370 nan 0.000 0.589 262 A N 2.329 125.134 122.820 -0.025 0.000 2.067 262 A HA -0.097 4.222 4.320 -0.003 0.000 0.219 262 A C 1.853 179.376 177.584 -0.102 0.000 1.158 262 A CA 2.050 54.040 52.037 -0.079 0.000 0.661 262 A CB -0.487 18.444 19.000 -0.115 0.000 0.801 262 A HN 0.620 nan 8.150 nan 0.000 0.452 263 T N -3.602 110.914 114.554 -0.065 0.000 3.055 263 T HA 0.044 4.392 4.350 -0.003 0.000 0.265 263 T C 1.486 176.163 174.700 -0.038 0.000 1.111 263 T CA 1.303 63.371 62.100 -0.054 0.000 1.118 263 T CB -0.111 68.733 68.868 -0.041 0.000 0.909 263 T HN 0.066 nan 8.240 nan 0.000 0.501 264 V N 0.808 120.704 119.914 -0.031 0.000 2.521 264 V HA 0.482 4.600 4.120 -0.003 0.000 0.239 264 V C 2.615 178.711 176.094 0.003 0.000 1.053 264 V CA 0.956 63.247 62.300 -0.014 0.000 1.073 264 V CB -0.470 31.347 31.823 -0.010 0.000 0.746 264 V HN 0.582 nan 8.190 nan 0.000 0.476 265 A N -1.221 121.607 122.820 0.014 0.000 2.503 265 A HA 0.561 4.880 4.320 -0.003 0.000 0.263 265 A C 1.679 179.324 177.584 0.101 0.000 1.258 265 A CA 0.982 53.059 52.037 0.068 0.000 0.936 265 A CB 0.115 19.171 19.000 0.094 0.000 1.070 265 A HN 1.004 nan 8.150 nan 0.000 0.522 266 G N -0.979 107.770 108.800 -0.085 0.000 2.550 266 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.233 266 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.233 266 G C 0.036 174.548 174.900 -0.647 0.000 1.170 266 G CA 0.467 45.293 45.100 -0.457 0.000 0.693 266 G HN 0.564 nan 8.290 nan 0.000 0.512 267 W N 1.389 122.684 121.300 -0.008 0.000 2.683 267 W HA 0.752 5.410 4.660 -0.003 0.000 0.329 267 W C 0.372 176.889 176.519 -0.003 0.000 1.037 267 W CA -0.830 56.513 57.345 -0.004 0.000 1.232 267 W CB 1.708 31.166 29.460 -0.003 0.000 1.390 267 W HN 0.553 nan 8.180 nan 0.000 0.465 268 A N 2.857 125.773 122.820 0.161 0.000 2.296 268 A HA 0.290 4.609 4.320 -0.003 0.000 0.264 268 A C 0.301 177.956 177.584 0.118 0.000 1.097 268 A CA -0.408 51.691 52.037 0.104 0.000 0.811 268 A CB 0.214 19.247 19.000 0.055 0.000 1.072 268 A HN 0.716 nan 8.150 nan 0.000 0.495 269 N N 0.851 119.597 118.700 0.076 0.000 2.454 269 N HA 0.180 4.918 4.740 -0.003 0.000 0.260 269 N C -0.571 174.973 175.510 0.056 0.000 1.218 269 N CA 0.478 53.565 53.050 0.061 0.000 0.904 269 N CB 0.180 38.691 38.487 0.039 0.000 1.065 269 N HN 0.696 nan 8.380 nan 0.000 0.462 270 N N 0.709 119.439 118.700 0.050 0.000 2.839 270 N HA 0.161 4.899 4.740 -0.003 0.000 0.258 270 N C -0.286 175.238 175.510 0.024 0.000 1.150 270 N CA -0.362 52.714 53.050 0.042 0.000 0.957 270 N CB 0.653 39.179 38.487 0.064 0.000 1.560 270 N HN 0.490 nan 8.380 nan 0.000 0.588 271 A N 1.837 124.666 122.820 0.016 0.000 2.067 271 A HA -0.007 4.311 4.320 -0.003 0.000 0.219 271 A C 1.047 178.631 177.584 0.001 0.000 1.158 271 A CA 1.701 53.742 52.037 0.005 0.000 0.661 271 A CB -0.262 18.741 19.000 0.005 0.000 0.801 271 A HN 0.660 nan 8.150 nan 0.000 0.452 272 T N -2.049 112.510 114.554 0.007 0.000 3.466 272 T HA 0.409 4.757 4.350 -0.003 0.000 0.297 272 T C -0.299 174.408 174.700 0.011 0.000 1.640 272 T CA -0.345 61.757 62.100 0.004 0.000 1.631 272 T CB -0.087 68.785 68.868 0.007 0.000 0.928 272 T HN 0.009 nan 8.240 nan 0.000 0.688 273 T N 2.232 116.789 114.554 0.004 0.000 2.884 273 T HA 0.622 4.970 4.350 -0.003 0.000 0.298 273 T C 0.780 175.484 174.700 0.006 0.000 0.998 273 T CA 0.605 62.715 62.100 0.018 0.000 1.124 273 T CB 0.577 69.444 68.868 -0.003 0.000 0.931 273 T HN 1.308 nan 8.240 nan 0.000 0.531 274 G N 1.902 110.724 108.800 0.038 0.000 2.459 274 G HA2 0.141 4.100 3.960 -0.003 0.000 0.685 274 G HA3 0.141 4.100 3.960 -0.003 0.000 0.685 274 G C -0.715 174.205 174.900 0.034 0.000 1.303 274 G CA -1.085 44.035 45.100 0.035 0.000 0.907 274 G HN 0.781 nan 8.290 nan 0.000 0.632 275 T N 0.671 115.246 114.554 0.035 0.000 2.829 275 T HA 0.729 5.078 4.350 -0.003 0.000 0.280 275 T C 0.648 175.361 174.700 0.021 0.000 0.999 275 T CA 0.467 62.584 62.100 0.029 0.000 0.983 275 T CB 1.730 70.620 68.868 0.035 0.000 0.968 275 T HN 1.871 nan 8.240 nan 0.000 0.446 276 A N 3.258 126.088 122.820 0.016 0.000 2.473 276 A HA 0.483 4.802 4.320 -0.003 0.000 0.282 276 A C 0.491 178.083 177.584 0.013 0.000 1.163 276 A CA -0.118 51.926 52.037 0.012 0.000 0.827 276 A CB -0.481 18.524 19.000 0.009 0.000 1.098 276 A HN 0.732 nan 8.150 nan 0.000 0.515 277 T N 2.653 117.215 114.554 0.013 0.000 2.779 277 T HA 0.537 4.885 4.350 -0.003 0.000 0.280 277 T C -0.164 174.542 174.700 0.010 0.000 0.987 277 T CA -0.202 61.907 62.100 0.014 0.000 0.966 277 T CB 1.327 70.206 68.868 0.018 0.000 0.933 277 T HN 0.500 nan 8.240 nan 0.000 0.442 278 T N 3.432 117.992 114.554 0.010 0.000 2.864 278 T HA 0.603 4.952 4.350 -0.003 0.000 0.310 278 T C 0.367 175.072 174.700 0.009 0.000 1.040 278 T CA -0.783 61.322 62.100 0.008 0.000 0.977 278 T CB 0.946 69.818 68.868 0.007 0.000 0.976 278 T HN 0.799 nan 8.240 nan 0.000 0.459 279 T N -0.224 114.335 114.554 0.008 0.000 2.883 279 T HA 0.861 5.210 4.350 -0.003 0.000 0.284 279 T C 0.055 174.759 174.700 0.007 0.000 1.041 279 T CA -0.862 61.243 62.100 0.009 0.000 1.007 279 T CB 1.691 70.565 68.868 0.011 0.000 1.220 279 T HN 0.506 nan 8.240 nan 0.000 0.552 280 T N -2.613 111.946 114.554 0.008 0.000 2.924 280 T HA 0.790 5.139 4.350 -0.003 0.000 0.291 280 T C 0.619 175.323 174.700 0.007 0.000 1.045 280 T CA -0.074 62.031 62.100 0.007 0.000 1.015 280 T CB 0.932 69.805 68.868 0.009 0.000 1.103 280 T HN 2.135 nan 8.240 nan 0.000 0.496 281 G N 0.842 109.645 108.800 0.005 0.000 2.660 281 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.247 281 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.247 281 G C 0.206 175.107 174.900 0.002 0.000 1.328 281 G CA -0.146 44.956 45.100 0.005 0.000 0.884 281 G HN 1.755 nan 8.290 nan 0.000 0.531 282 I N -1.897 118.674 120.570 0.002 0.000 4.154 282 I HA 0.279 4.447 4.170 -0.003 0.000 0.334 282 I C 1.789 177.907 176.117 0.000 0.000 1.371 282 I CA 0.649 61.949 61.300 -0.001 0.000 1.110 282 I CB 0.238 38.236 38.000 -0.003 0.000 1.085 282 I HN 0.477 nan 8.210 nan 0.000 0.398 283 N N 2.231 120.933 118.700 0.003 0.000 2.381 283 N HA -0.191 4.547 4.740 -0.003 0.000 0.182 283 N C 1.538 177.052 175.510 0.006 0.000 1.025 283 N CA 1.698 54.751 53.050 0.004 0.000 0.888 283 N CB -0.472 38.019 38.487 0.006 0.000 0.965 283 N HN 0.579 nan 8.380 nan 0.000 0.438 284 S N -0.290 115.414 115.700 0.006 0.000 2.556 284 S HA 0.223 4.691 4.470 -0.003 0.000 0.216 284 S C 0.780 175.384 174.600 0.007 0.000 0.970 284 S CA -0.733 57.473 58.200 0.010 0.000 0.912 284 S CB -0.343 62.865 63.200 0.013 0.000 0.790 284 S HN 0.171 nan 8.310 nan 0.000 0.504 285 L N 3.166 124.390 121.223 0.001 0.000 2.416 285 L HA 0.389 4.728 4.340 -0.003 0.000 0.272 285 L C 0.740 177.608 176.870 -0.003 0.000 1.161 285 L CA -0.069 54.768 54.840 -0.005 0.000 0.845 285 L CB 0.738 42.791 42.059 -0.011 0.000 1.119 285 L HN 0.388 nan 8.230 nan 0.000 0.464 286 T N -1.124 113.427 114.554 -0.004 0.000 2.865 286 T HA 0.519 4.868 4.350 -0.003 0.000 0.294 286 T C 0.083 174.779 174.700 -0.008 0.000 1.119 286 T CA -0.570 61.530 62.100 0.000 0.000 1.007 286 T CB 1.926 70.802 68.868 0.013 0.000 1.225 286 T HN 0.328 nan 8.240 nan 0.000 0.515 287 V N -1.115 118.798 119.914 -0.002 0.000 3.006 287 V HA 0.385 4.503 4.120 -0.003 0.000 0.357 287 V C 1.353 177.456 176.094 0.015 0.000 1.377 287 V CA -0.019 62.279 62.300 -0.003 0.000 1.198 287 V CB -0.546 31.274 31.823 -0.005 0.000 1.216 287 V HN 0.793 nan 8.190 nan 0.000 0.520 288 S N 1.792 117.507 115.700 0.024 0.000 2.447 288 S HA 0.052 4.521 4.470 -0.003 0.000 0.233 288 S C 1.044 175.676 174.600 0.054 0.000 1.006 288 S CA 1.102 59.327 58.200 0.043 0.000 0.957 288 S CB -0.159 63.074 63.200 0.055 0.000 0.773 288 S HN 1.058 nan 8.310 nan 0.000 0.507 289 S N -0.760 114.970 115.700 0.049 0.000 2.638 289 S HA 0.558 5.027 4.470 -0.003 0.000 0.274 289 S C 0.266 174.921 174.600 0.092 0.000 1.157 289 S CA -0.850 57.397 58.200 0.079 0.000 0.826 289 S CB 0.519 63.762 63.200 0.071 0.000 1.139 289 S HN 0.049 nan 8.310 nan 0.000 0.474 290 F N 2.105 122.055 119.950 0.000 0.000 2.065 290 F HA -0.082 4.444 4.527 -0.001 0.000 0.298 290 F C 2.391 178.188 175.800 -0.004 0.000 1.112 290 F CA 2.723 60.722 58.000 -0.002 0.000 1.212 290 F CB -1.070 37.927 39.000 -0.005 0.000 0.975 290 F HN 0.717 nan 8.300 nan 0.000 0.476 291 T N 0.400 114.965 114.554 0.018 0.000 2.720 291 T HA -0.230 4.118 4.350 -0.003 0.000 0.268 291 T C 1.590 176.207 174.700 -0.139 0.000 1.037 291 T CA 1.970 64.016 62.100 -0.091 0.000 1.144 291 T CB -0.630 68.260 68.868 0.036 0.000 0.864 291 T HN 0.346 nan 8.240 nan 0.000 0.444 292 N N 1.095 119.751 118.700 -0.073 0.000 2.120 292 N HA 0.015 4.753 4.740 -0.003 0.000 0.188 292 N C 2.123 177.575 175.510 -0.095 0.000 1.024 292 N CA 1.132 54.146 53.050 -0.061 0.000 0.852 292 N CB -0.284 38.193 38.487 -0.017 0.000 1.003 292 N HN 0.384 nan 8.380 nan 0.000 0.424 293 A N 0.748 123.495 122.820 -0.122 0.000 1.933 293 A HA -0.166 4.153 4.320 -0.003 0.000 0.218 293 A C 2.056 179.525 177.584 -0.192 0.000 1.175 293 A CA 1.132 53.091 52.037 -0.130 0.000 0.628 293 A CB -0.330 18.608 19.000 -0.104 0.000 0.814 293 A HN 0.205 nan 8.150 nan 0.000 0.444 294 Q N -0.567 119.033 119.800 -0.334 0.000 2.050 294 Q HA -0.244 4.094 4.340 -0.003 0.000 0.202 294 Q C 2.257 178.147 176.000 -0.183 0.000 0.980 294 Q CA 1.809 57.412 55.803 -0.333 0.000 0.840 294 Q CB -0.512 27.906 28.738 -0.532 0.000 0.898 294 Q HN 0.920 nan 8.270 nan 0.000 0.424 295 Q N 0.216 119.924 119.800 -0.152 0.000 2.096 295 Q HA -0.151 4.187 4.340 -0.003 0.000 0.204 295 Q C 1.687 177.645 176.000 -0.069 0.000 0.982 295 Q CA 1.845 57.594 55.803 -0.090 0.000 0.850 295 Q CB 0.059 28.755 28.738 -0.069 0.000 0.901 295 Q HN 0.304 nan 8.270 nan 0.000 0.422 296 T N 1.426 115.937 114.554 -0.073 0.000 2.746 296 T HA -0.110 4.239 4.350 -0.003 0.000 0.267 296 T C 1.851 176.522 174.700 -0.048 0.000 1.039 296 T CA 1.451 63.520 62.100 -0.051 0.000 1.142 296 T CB -0.216 68.624 68.868 -0.046 0.000 0.866 296 T HN 0.298 nan 8.240 nan 0.000 0.444 297 I N 1.237 121.770 120.570 -0.062 0.000 2.151 297 I HA -0.229 3.940 4.170 -0.003 0.000 0.243 297 I C 2.725 178.818 176.117 -0.040 0.000 1.080 297 I CA 1.309 62.579 61.300 -0.050 0.000 1.339 297 I CB -0.852 37.113 38.000 -0.059 0.000 1.039 297 I HN 0.254 nan 8.210 nan 0.000 0.409 298 T N -0.448 114.079 114.554 -0.046 0.000 2.708 298 T HA -0.261 4.087 4.350 -0.003 0.000 0.266 298 T C 1.853 176.538 174.700 -0.025 0.000 1.037 298 T CA 1.610 63.689 62.100 -0.034 0.000 1.146 298 T CB -0.277 68.569 68.868 -0.038 0.000 0.865 298 T HN 0.254 nan 8.240 nan 0.000 0.435 299 Q N 0.312 120.096 119.800 -0.027 0.000 2.172 299 Q HA 0.016 4.354 4.340 -0.003 0.000 0.200 299 Q C 2.071 178.062 176.000 -0.015 0.000 0.964 299 Q CA 1.012 56.803 55.803 -0.019 0.000 0.855 299 Q CB -0.401 28.326 28.738 -0.018 0.000 0.918 299 Q HN 0.366 nan 8.270 nan 0.000 0.444 300 I N 0.964 121.523 120.570 -0.018 0.000 2.286 300 I HA -0.227 3.941 4.170 -0.003 0.000 0.248 300 I C 1.418 177.528 176.117 -0.012 0.000 1.115 300 I CA 1.308 62.600 61.300 -0.014 0.000 1.392 300 I CB -1.102 36.889 38.000 -0.016 0.000 1.065 300 I HN 0.268 nan 8.210 nan 0.000 0.418 301 D N 0.834 121.225 120.400 -0.014 0.000 2.144 301 D HA -0.166 4.473 4.640 -0.003 0.000 0.199 301 D C 1.923 178.218 176.300 -0.008 0.000 0.984 301 D CA 1.153 55.146 54.000 -0.011 0.000 0.834 301 D CB -0.387 40.406 40.800 -0.012 0.000 0.955 301 D HN 0.465 nan 8.370 nan 0.000 0.465 302 N N 0.324 119.019 118.700 -0.009 0.000 2.166 302 N HA -0.132 4.606 4.740 -0.003 0.000 0.186 302 N C 1.804 177.312 175.510 -0.004 0.000 1.019 302 N CA 1.009 54.056 53.050 -0.006 0.000 0.856 302 N CB 0.033 38.517 38.487 -0.006 0.000 0.993 302 N HN 0.082 nan 8.380 nan 0.000 0.426 303 A N 1.289 124.106 122.820 -0.004 0.000 1.898 303 A HA -0.078 4.241 4.320 -0.003 0.000 0.216 303 A C 2.153 179.735 177.584 -0.002 0.000 1.181 303 A CA 0.981 53.017 52.037 -0.003 0.000 0.620 303 A CB -0.717 18.281 19.000 -0.003 0.000 0.819 303 A HN 0.161 nan 8.150 nan 0.000 0.442 304 L N -0.269 120.952 121.223 -0.004 0.000 2.046 304 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 304 L C 2.634 179.503 176.870 -0.003 0.000 1.077 304 L CA 1.998 56.836 54.840 -0.004 0.000 0.747 304 L CB -0.438 41.618 42.059 -0.005 0.000 0.896 304 L HN 0.559 nan 8.230 nan 0.000 0.432 305 K N 0.181 120.579 120.400 -0.003 0.000 2.032 305 K HA -0.235 4.083 4.320 -0.003 0.000 0.209 305 K C 1.613 178.213 176.600 0.000 0.000 1.048 305 K CA 2.050 58.336 56.287 -0.002 0.000 0.927 305 K CB -0.106 32.392 32.500 -0.002 0.000 0.712 305 K HN 0.207 nan 8.250 nan 0.000 0.441 306 D N 0.969 121.370 120.400 0.001 0.000 2.144 306 D HA -0.134 4.505 4.640 -0.003 0.000 0.199 306 D C 2.002 178.304 176.300 0.003 0.000 0.984 306 D CA 0.904 54.906 54.000 0.004 0.000 0.834 306 D CB -0.063 40.740 40.800 0.005 0.000 0.955 306 D HN 0.230 nan 8.370 nan 0.000 0.465 307 I N 1.427 121.997 120.570 0.001 0.000 2.179 307 I HA -0.229 3.940 4.170 -0.003 0.000 0.242 307 I C 1.850 177.965 176.117 -0.002 0.000 1.088 307 I CA 1.043 62.342 61.300 -0.001 0.000 1.357 307 I CB -1.006 36.992 38.000 -0.003 0.000 1.051 307 I HN 0.014 nan 8.210 nan 0.000 0.409 308 N N 0.760 119.459 118.700 -0.002 0.000 2.104 308 N HA -0.146 4.593 4.740 -0.003 0.000 0.190 308 N C 1.830 177.340 175.510 -0.001 0.000 1.024 308 N CA 1.914 54.962 53.050 -0.002 0.000 0.853 308 N CB -0.711 37.775 38.487 -0.002 0.000 1.008 308 N HN 0.363 nan 8.380 nan 0.000 0.424 309 T N 0.839 115.394 114.554 0.001 0.000 2.777 309 T HA 0.006 4.355 4.350 -0.003 0.000 0.266 309 T C 1.994 176.697 174.700 0.006 0.000 1.040 309 T CA 1.234 63.336 62.100 0.004 0.000 1.141 309 T CB -0.326 68.546 68.868 0.006 0.000 0.868 309 T HN 0.336 nan 8.240 nan 0.000 0.444 310 A N 1.915 124.739 122.820 0.006 0.000 1.902 310 A HA -0.105 4.213 4.320 -0.003 0.000 0.217 310 A C 2.392 179.975 177.584 -0.000 0.000 1.181 310 A CA 1.255 53.296 52.037 0.007 0.000 0.623 310 A CB -0.450 18.553 19.000 0.005 0.000 0.818 310 A HN 0.382 nan 8.150 nan 0.000 0.443 311 R N -0.643 119.854 120.500 -0.005 0.000 2.115 311 R HA -0.013 4.325 4.340 -0.003 0.000 0.230 311 R C 2.459 178.755 176.300 -0.007 0.000 1.111 311 R CA 0.982 57.076 56.100 -0.010 0.000 0.976 311 R CB -0.423 29.870 30.300 -0.011 0.000 0.870 311 R HN 0.517 nan 8.270 nan 0.000 0.445 312 A N 1.711 124.529 122.820 -0.003 0.000 1.908 312 A HA -0.206 4.113 4.320 -0.003 0.000 0.218 312 A C 1.489 179.073 177.584 0.001 0.000 1.181 312 A CA 1.842 53.878 52.037 -0.002 0.000 0.627 312 A CB -0.342 18.658 19.000 -0.000 0.000 0.818 312 A HN 0.160 nan 8.150 nan 0.000 0.445 313 D N 0.022 120.425 120.400 0.005 0.000 2.117 313 D HA -0.095 4.544 4.640 -0.003 0.000 0.198 313 D C 1.921 178.228 176.300 0.012 0.000 0.982 313 D CA 1.054 55.061 54.000 0.012 0.000 0.828 313 D CB -0.399 40.415 40.800 0.023 0.000 0.967 313 D HN 0.447 nan 8.370 nan 0.000 0.464 314 L N 0.551 121.777 121.223 0.005 0.000 2.093 314 L HA -0.022 4.316 4.340 -0.003 0.000 0.208 314 L C 2.538 179.407 176.870 -0.002 0.000 1.085 314 L CA 1.236 56.074 54.840 -0.002 0.000 0.755 314 L CB -0.559 41.484 42.059 -0.027 0.000 0.904 314 L HN 0.079 nan 8.230 nan 0.000 0.435 315 G N -0.446 108.351 108.800 -0.005 0.000 2.418 315 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.217 315 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.217 315 G C 1.780 176.680 174.900 -0.000 0.000 1.158 315 G CA 0.775 45.873 45.100 -0.004 0.000 0.771 315 G HN 0.454 nan 8.290 nan 0.000 0.545 316 A N -0.017 122.801 122.820 -0.003 0.000 1.902 316 A HA 0.053 4.371 4.320 -0.003 0.000 0.217 316 A C 2.576 180.147 177.584 -0.023 0.000 1.181 316 A CA 1.836 53.866 52.037 -0.012 0.000 0.623 316 A CB -0.823 18.169 19.000 -0.013 0.000 0.818 316 A HN 0.421 nan 8.150 nan 0.000 0.443 317 V N -0.235 119.671 119.914 -0.013 0.000 2.548 317 V HA -0.252 3.866 4.120 -0.003 0.000 0.249 317 V C 2.445 178.567 176.094 0.047 0.000 1.055 317 V CA 2.395 64.670 62.300 -0.041 0.000 1.065 317 V CB -0.568 31.255 31.823 0.001 0.000 0.681 317 V HN 0.703 nan 8.190 nan 0.000 0.462 318 Q N -0.141 119.717 119.800 0.097 0.000 2.084 318 Q HA -0.236 4.102 4.340 -0.003 0.000 0.202 318 Q C 2.018 178.070 176.000 0.088 0.000 0.978 318 Q CA 2.292 58.171 55.803 0.127 0.000 0.844 318 Q CB -0.253 28.507 28.738 0.037 0.000 0.898 318 Q HN 0.764 nan 8.270 nan 0.000 0.426 319 N N -0.079 118.638 118.700 0.029 0.000 2.120 319 N HA -0.135 4.604 4.740 -0.003 0.000 0.188 319 N C 1.734 177.239 175.510 -0.007 0.000 1.024 319 N CA 0.626 53.681 53.050 0.009 0.000 0.852 319 N CB 0.018 38.501 38.487 -0.007 0.000 1.003 319 N HN 0.132 nan 8.380 nan 0.000 0.424 320 R N 0.301 120.767 120.500 -0.057 0.000 2.075 320 R HA -0.070 4.268 4.340 -0.003 0.000 0.232 320 R C 1.880 178.104 176.300 -0.126 0.000 1.126 320 R CA 1.052 57.075 56.100 -0.130 0.000 0.963 320 R CB -0.536 29.623 30.300 -0.235 0.000 0.858 320 R HN 0.290 nan 8.270 nan 0.000 0.435 321 F N 0.726 120.642 119.950 -0.058 0.000 2.102 321 F HA -0.206 4.318 4.527 -0.005 0.000 0.298 321 F C 2.690 178.460 175.800 -0.051 0.000 1.105 321 F CA 1.440 59.398 58.000 -0.070 0.000 1.239 321 F CB -0.413 38.514 39.000 -0.121 0.000 0.991 321 F HN 0.020 nan 8.300 nan 0.000 0.474 322 T N -1.358 113.284 114.554 0.146 0.000 2.746 322 T HA -0.240 4.109 4.350 -0.003 0.000 0.267 322 T C 2.190 176.916 174.700 0.044 0.000 1.039 322 T CA 1.601 63.743 62.100 0.070 0.000 1.142 322 T CB -0.534 68.358 68.868 0.040 0.000 0.866 322 T HN 0.227 nan 8.240 nan 0.000 0.444 323 S N 0.362 116.078 115.700 0.027 0.000 2.368 323 S HA -0.148 4.321 4.470 -0.003 0.000 0.225 323 S C 2.196 176.805 174.600 0.015 0.000 1.030 323 S CA 1.832 60.038 58.200 0.010 0.000 0.999 323 S CB -0.712 62.483 63.200 -0.008 0.000 0.844 323 S HN 0.550 nan 8.310 nan 0.000 0.459 324 T N 1.594 116.161 114.554 0.022 0.000 2.777 324 T HA -0.031 4.317 4.350 -0.003 0.000 0.266 324 T C 1.850 176.580 174.700 0.050 0.000 1.040 324 T CA 1.383 63.502 62.100 0.031 0.000 1.141 324 T CB -0.503 68.385 68.868 0.034 0.000 0.868 324 T HN 0.261 nan 8.240 nan 0.000 0.444 325 V N 1.886 121.839 119.914 0.066 0.000 2.287 325 V HA -0.228 3.890 4.120 -0.003 0.000 0.248 325 V C 2.903 179.017 176.094 0.032 0.000 1.053 325 V CA 1.839 64.170 62.300 0.052 0.000 1.027 325 V CB -1.246 30.605 31.823 0.047 0.000 0.646 325 V HN 0.544 nan 8.190 nan 0.000 0.447 326 A N 0.438 123.273 122.820 0.026 0.000 1.902 326 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 326 A C 2.050 179.644 177.584 0.016 0.000 1.181 326 A CA 2.132 54.180 52.037 0.017 0.000 0.623 326 A CB -0.668 18.340 19.000 0.013 0.000 0.818 326 A HN 0.614 nan 8.150 nan 0.000 0.443 327 N N 0.156 118.866 118.700 0.016 0.000 2.188 327 N HA -0.064 4.674 4.740 -0.003 0.000 0.184 327 N C 1.641 177.161 175.510 0.017 0.000 1.018 327 N CA 1.233 54.291 53.050 0.014 0.000 0.858 327 N CB -0.530 37.964 38.487 0.011 0.000 0.989 327 N HN 0.504 nan 8.380 nan 0.000 0.426 328 L N 1.101 122.338 121.223 0.024 0.000 2.046 328 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 328 L C 2.373 179.256 176.870 0.021 0.000 1.077 328 L CA 1.178 56.033 54.840 0.026 0.000 0.747 328 L CB -0.371 41.709 42.059 0.036 0.000 0.896 328 L HN 0.183 nan 8.230 nan 0.000 0.432 329 Q N -1.063 118.749 119.800 0.019 0.000 2.084 329 Q HA -0.208 4.130 4.340 -0.003 0.000 0.202 329 Q C 2.477 178.485 176.000 0.012 0.000 0.978 329 Q CA 1.787 57.599 55.803 0.015 0.000 0.844 329 Q CB -0.154 28.592 28.738 0.014 0.000 0.898 329 Q HN 0.361 nan 8.270 nan 0.000 0.426 330 S N -0.002 115.705 115.700 0.012 0.000 2.383 330 S HA -0.102 4.367 4.470 -0.003 0.000 0.227 330 S C 1.905 176.511 174.600 0.009 0.000 1.026 330 S CA 0.942 59.147 58.200 0.009 0.000 0.981 330 S CB -0.007 63.198 63.200 0.008 0.000 0.818 330 S HN 0.279 nan 8.310 nan 0.000 0.472 331 M N 0.452 120.059 119.600 0.011 0.000 2.175 331 M HA -0.066 4.412 4.480 -0.003 0.000 0.264 331 M C 2.210 178.517 176.300 0.011 0.000 1.063 331 M CA 1.545 56.852 55.300 0.011 0.000 1.119 331 M CB -0.665 31.942 32.600 0.013 0.000 1.377 331 M HN 0.323 nan 8.290 nan 0.000 0.415 332 T N -0.051 114.511 114.554 0.013 0.000 2.821 332 T HA -0.111 4.237 4.350 -0.003 0.000 0.267 332 T C 1.572 176.279 174.700 0.010 0.000 1.046 332 T CA 1.180 63.288 62.100 0.012 0.000 1.139 332 T CB -0.218 68.659 68.868 0.014 0.000 0.871 332 T HN 0.448 nan 8.240 nan 0.000 0.454 333 E N 1.090 121.295 120.200 0.009 0.000 2.072 333 E HA -0.094 4.255 4.350 -0.003 0.000 0.191 333 E C 2.220 178.824 176.600 0.007 0.000 0.985 333 E CA 0.767 57.172 56.400 0.008 0.000 0.801 333 E CB -0.058 29.647 29.700 0.007 0.000 0.750 333 E HN 0.326 nan 8.360 nan 0.000 0.452 334 N N 0.597 119.301 118.700 0.007 0.000 2.244 334 N HA -0.121 4.618 4.740 -0.003 0.000 0.183 334 N C 1.672 177.186 175.510 0.006 0.000 1.016 334 N CA 0.633 53.686 53.050 0.006 0.000 0.866 334 N CB -0.085 38.406 38.487 0.006 0.000 0.980 334 N HN 0.085 nan 8.380 nan 0.000 0.430 335 L N 0.611 121.838 121.223 0.007 0.000 2.240 335 L HA 0.130 4.468 4.340 -0.003 0.000 0.211 335 L C 1.912 178.786 176.870 0.007 0.000 1.106 335 L CA 1.095 55.939 54.840 0.007 0.000 0.793 335 L CB -0.410 41.654 42.059 0.008 0.000 0.927 335 L HN -0.036 nan 8.230 nan 0.000 0.446 336 S N -1.451 114.253 115.700 0.007 0.000 2.428 336 S HA -0.083 4.385 4.470 -0.003 0.000 0.230 336 S C 1.992 176.595 174.600 0.006 0.000 1.014 336 S CA 1.139 59.342 58.200 0.007 0.000 0.957 336 S CB -0.077 63.127 63.200 0.007 0.000 0.784 336 S HN 0.455 nan 8.310 nan 0.000 0.499 337 S N 1.718 117.421 115.700 0.005 0.000 2.406 337 S HA 0.076 4.545 4.470 -0.003 0.000 0.228 337 S C 2.204 176.806 174.600 0.004 0.000 1.020 337 S CA 0.754 58.957 58.200 0.005 0.000 0.965 337 S CB -0.304 62.898 63.200 0.004 0.000 0.798 337 S HN 0.596 nan 8.310 nan 0.000 0.488 338 A N 1.050 123.873 122.820 0.005 0.000 1.930 338 A HA 0.247 4.566 4.320 -0.003 0.000 0.217 338 A C 0.949 178.535 177.584 0.004 0.000 1.175 338 A CA 0.672 52.711 52.037 0.004 0.000 0.627 338 A CB -0.616 18.387 19.000 0.004 0.000 0.815 338 A HN 0.422 nan 8.150 nan 0.000 0.443 339 L N 0.000 121.226 121.223 0.004 0.000 2.949 339 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 339 L CA 0.000 54.843 54.840 0.004 0.000 0.813 339 L CB 0.000 42.061 42.059 0.004 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502