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 3gvc_1_A DATA FIRST_RESID 27 DATA SEQUENCE LAGKVAIVTG AGAGIGLAVA RRLADEGCHV LCADIDGDAA DAAATKIGCG DATA SEQUENCE AAACRVDVSD EQQIIAMVDA CVAAFGGVDK LVANAGVVHL ASLIDTTVED DATA SEQUENCE FDRVIAINLR GAWLCTKHAA PRMIERGGGA IVNLSSLAGQ VAVGGTGAYG DATA SEQUENCE MSKAGIIQLS RITAAELRSS GIRSNTLLPA FVDTPMQQTA MAMFXXXXXX DATA SEQUENCE GGARSMIARL QGRMAAPEEM AGIVVFLLSD DASMITGTTQ IADGGTIAAL DATA SEQUENCE W 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 27 L HA 0.000 nan 4.340 nan 0.000 0.249 27 L C 0.000 176.817 176.870 -0.089 0.000 1.165 27 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 27 L CB 0.000 42.020 42.059 -0.066 0.000 0.961 28 A N 0.246 123.016 122.820 -0.084 0.000 2.492 28 A HA 0.538 4.860 4.320 0.004 0.000 0.254 28 A C 1.586 179.099 177.584 -0.120 0.000 1.091 28 A CA 1.139 53.108 52.037 -0.114 0.000 0.768 28 A CB -0.195 18.756 19.000 -0.082 0.000 1.028 28 A HN 1.292 nan 8.150 nan 0.000 0.498 29 G N 1.779 110.458 108.800 -0.201 0.000 2.213 29 G HA2 -0.189 3.773 3.960 0.004 0.000 0.236 29 G HA3 -0.189 3.773 3.960 0.004 0.000 0.236 29 G C 0.344 175.194 174.900 -0.084 0.000 0.991 29 G CA 0.306 45.324 45.100 -0.138 0.000 0.629 29 G HN 0.713 nan 8.290 nan 0.000 0.517 30 K N 0.619 120.951 120.400 -0.114 0.000 2.202 30 K HA 0.585 4.907 4.320 0.004 0.000 0.264 30 K C 0.330 176.880 176.600 -0.083 0.000 1.010 30 K CA -0.310 55.936 56.287 -0.068 0.000 0.940 30 K CB 1.879 34.336 32.500 -0.071 0.000 0.983 30 K HN 0.217 nan 8.250 nan 0.000 0.475 31 V N 1.402 121.296 119.914 -0.032 0.000 2.398 31 V HA 0.566 4.688 4.120 0.004 0.000 0.286 31 V C -0.117 175.950 176.094 -0.045 0.000 1.026 31 V CA -0.980 61.287 62.300 -0.054 0.000 0.868 31 V CB 1.339 33.182 31.823 0.035 0.000 0.982 31 V HN 0.827 nan 8.190 nan 0.000 0.443 32 A N 5.678 128.454 122.820 -0.073 0.000 2.371 32 A HA 0.887 5.209 4.320 0.004 0.000 0.311 32 A C -0.880 176.703 177.584 -0.002 0.000 1.068 32 A CA -0.586 51.430 52.037 -0.035 0.000 0.744 32 A CB 1.124 20.094 19.000 -0.051 0.000 1.239 32 A HN 0.764 nan 8.150 nan 0.000 0.435 33 I N 2.258 122.840 120.570 0.020 0.000 2.336 33 I HA 0.414 4.587 4.170 0.004 0.000 0.292 33 I C -0.826 175.304 176.117 0.021 0.000 0.991 33 I CA -0.745 60.577 61.300 0.036 0.000 1.227 33 I CB 1.826 39.850 38.000 0.039 0.000 1.366 33 I HN 0.304 nan 8.210 nan 0.000 0.466 34 V N 4.795 124.723 119.914 0.025 0.000 2.407 34 V HA 0.298 4.421 4.120 0.004 0.000 0.291 34 V C 0.360 176.467 176.094 0.022 0.000 1.018 34 V CA -0.671 61.641 62.300 0.019 0.000 0.842 34 V CB 1.652 33.484 31.823 0.015 0.000 0.996 34 V HN 0.854 nan 8.190 nan 0.000 0.426 35 T N 0.841 115.407 114.554 0.019 0.000 2.882 35 T HA 0.539 4.891 4.350 0.004 0.000 0.287 35 T C 1.104 175.816 174.700 0.021 0.000 1.014 35 T CA 0.344 62.456 62.100 0.019 0.000 1.049 35 T CB 1.386 70.264 68.868 0.016 0.000 1.001 35 T HN 1.935 nan 8.240 nan 0.000 0.525 36 G N 0.642 109.455 108.800 0.021 0.000 2.341 36 G HA2 -0.091 3.871 3.960 0.004 0.000 0.292 36 G HA3 -0.091 3.871 3.960 0.004 0.000 0.292 36 G C 0.845 175.759 174.900 0.023 0.000 1.021 36 G CA 0.173 45.286 45.100 0.023 0.000 0.905 36 G HN 1.526 nan 8.290 nan 0.000 0.508 37 A N -0.612 122.221 122.820 0.022 0.000 2.206 37 A HA 0.454 4.777 4.320 0.004 0.000 0.211 37 A C 2.481 180.078 177.584 0.021 0.000 1.158 37 A CA 1.780 53.830 52.037 0.022 0.000 0.761 37 A CB -0.214 18.801 19.000 0.025 0.000 0.801 37 A HN 1.448 nan 8.150 nan 0.000 0.473 38 G N -0.982 107.830 108.800 0.020 0.000 2.484 38 G HA2 0.365 4.327 3.960 0.004 0.000 0.218 38 G HA3 0.365 4.327 3.960 0.004 0.000 0.218 38 G C 0.483 175.393 174.900 0.017 0.000 1.130 38 G CA 1.049 46.160 45.100 0.019 0.000 0.784 38 G HN 1.107 nan 8.290 nan 0.000 0.543 39 A N -2.629 120.202 122.820 0.018 0.000 2.612 39 A HA 0.737 5.060 4.320 0.004 0.000 0.293 39 A C 0.595 178.191 177.584 0.019 0.000 1.075 39 A CA 0.255 52.302 52.037 0.017 0.000 0.680 39 A CB 0.524 19.534 19.000 0.017 0.000 1.279 39 A HN 1.844 nan 8.150 nan 0.000 0.411 40 G N 0.008 108.819 108.800 0.018 0.000 2.514 40 G HA2 -0.213 3.749 3.960 0.004 0.000 0.265 40 G HA3 -0.213 3.749 3.960 0.004 0.000 0.265 40 G C 0.972 175.884 174.900 0.021 0.000 1.150 40 G CA 0.458 45.571 45.100 0.021 0.000 0.959 40 G HN 1.270 nan 8.290 nan 0.000 0.556 41 I N 2.067 122.652 120.570 0.024 0.000 2.286 41 I HA -0.008 4.164 4.170 0.004 0.000 0.245 41 I C 3.135 179.264 176.117 0.020 0.000 1.104 41 I CA 1.726 63.039 61.300 0.022 0.000 1.397 41 I CB -0.883 37.132 38.000 0.025 0.000 1.072 41 I HN 0.665 nan 8.210 nan 0.000 0.417 42 G N 1.504 110.316 108.800 0.021 0.000 2.476 42 G HA2 -0.301 3.662 3.960 0.004 0.000 0.218 42 G HA3 -0.301 3.662 3.960 0.004 0.000 0.218 42 G C 1.654 176.564 174.900 0.017 0.000 1.164 42 G CA 0.863 45.974 45.100 0.019 0.000 0.768 42 G HN 0.260 nan 8.290 nan 0.000 0.560 43 L N 1.286 122.520 121.223 0.017 0.000 2.056 43 L HA 0.229 4.571 4.340 0.004 0.000 0.207 43 L C 3.062 179.940 176.870 0.013 0.000 1.078 43 L CA 2.110 56.960 54.840 0.015 0.000 0.749 43 L CB -0.810 41.259 42.059 0.015 0.000 0.901 43 L HN 0.236 nan 8.230 nan 0.000 0.433 44 A N -1.238 121.590 122.820 0.013 0.000 1.933 44 A HA -0.137 4.185 4.320 0.004 0.000 0.218 44 A C 2.282 179.872 177.584 0.010 0.000 1.175 44 A CA 1.894 53.938 52.037 0.011 0.000 0.628 44 A CB -1.043 17.965 19.000 0.013 0.000 0.814 44 A HN 0.303 nan 8.150 nan 0.000 0.444 45 V N -0.290 119.631 119.914 0.011 0.000 2.358 45 V HA -0.227 3.895 4.120 0.004 0.000 0.246 45 V C 3.048 179.143 176.094 0.002 0.000 1.047 45 V CA 1.893 64.198 62.300 0.009 0.000 1.035 45 V CB -1.095 30.735 31.823 0.011 0.000 0.658 45 V HN 0.623 nan 8.190 nan 0.000 0.452 46 A N 0.309 123.131 122.820 0.004 0.000 1.877 46 A HA -0.224 4.098 4.320 0.004 0.000 0.216 46 A C 2.534 180.115 177.584 -0.005 0.000 1.186 46 A CA 2.577 54.614 52.037 0.000 0.000 0.620 46 A CB -0.785 18.221 19.000 0.010 0.000 0.822 46 A HN 0.495 nan 8.150 nan 0.000 0.443 47 R N -0.226 120.274 120.500 0.001 0.000 2.105 47 R HA -0.139 4.203 4.340 0.004 0.000 0.239 47 R C 2.223 178.519 176.300 -0.007 0.000 1.135 47 R CA 2.245 58.344 56.100 -0.001 0.000 0.967 47 R CB -0.983 29.319 30.300 0.004 0.000 0.861 47 R HN 0.562 nan 8.270 nan 0.000 0.442 48 R N 0.540 121.037 120.500 -0.005 0.000 2.073 48 R HA 0.158 4.500 4.340 0.004 0.000 0.229 48 R C 2.278 178.568 176.300 -0.016 0.000 1.120 48 R CA 1.514 57.610 56.100 -0.006 0.000 0.967 48 R CB -0.698 29.603 30.300 0.003 0.000 0.862 48 R HN 0.502 nan 8.270 nan 0.000 0.436 49 L N -0.047 121.162 121.223 -0.023 0.000 2.131 49 L HA -0.068 4.274 4.340 0.004 0.000 0.210 49 L C 2.424 179.257 176.870 -0.061 0.000 1.092 49 L CA 1.322 56.136 54.840 -0.043 0.000 0.759 49 L CB -0.566 41.465 42.059 -0.047 0.000 0.903 49 L HN 0.301 nan 8.230 nan 0.000 0.435 50 A N -0.094 122.696 122.820 -0.050 0.000 1.873 50 A HA -0.221 4.101 4.320 0.004 0.000 0.215 50 A C 1.881 179.435 177.584 -0.049 0.000 1.186 50 A CA 1.861 53.865 52.037 -0.055 0.000 0.616 50 A CB -0.531 18.451 19.000 -0.030 0.000 0.823 50 A HN 0.336 nan 8.150 nan 0.000 0.442 51 D N 0.183 120.563 120.400 -0.032 0.000 2.221 51 D HA -0.106 4.536 4.640 0.004 0.000 0.204 51 D C 1.260 177.539 176.300 -0.035 0.000 0.982 51 D CA 0.990 54.974 54.000 -0.026 0.000 0.857 51 D CB -0.155 40.636 40.800 -0.015 0.000 0.934 51 D HN 0.427 nan 8.370 nan 0.000 0.475 52 E N -0.566 119.606 120.200 -0.045 0.000 2.465 52 E HA 0.190 4.542 4.350 0.004 0.000 0.191 52 E C 1.276 177.828 176.600 -0.080 0.000 1.053 52 E CA 0.276 56.646 56.400 -0.051 0.000 0.869 52 E CB 0.406 30.081 29.700 -0.043 0.000 0.977 52 E HN 0.300 nan 8.360 nan 0.000 0.483 53 G N 0.962 109.700 108.800 -0.103 0.000 2.141 53 G HA2 -0.269 3.694 3.960 0.004 0.000 0.231 53 G HA3 -0.269 3.694 3.960 0.004 0.000 0.231 53 G C 0.259 174.999 174.900 -0.267 0.000 0.984 53 G CA 0.146 45.155 45.100 -0.151 0.000 0.660 53 G HN 0.357 nan 8.290 nan 0.000 0.525 54 C N 1.359 120.511 119.300 -0.246 0.000 2.350 54 C HA 0.677 5.139 4.460 0.004 0.000 0.348 54 C C 0.989 175.754 174.990 -0.376 0.000 1.260 54 C CA -0.861 57.977 59.018 -0.299 0.000 1.966 54 C CB -0.431 27.206 27.740 -0.173 0.000 2.380 54 C HN 0.509 nan 8.230 nan 0.000 0.535 55 H N 2.182 121.071 119.070 -0.302 0.000 2.683 55 H HA 0.477 5.034 4.556 0.002 0.000 0.339 55 H C -0.224 174.755 175.328 -0.580 0.000 1.081 55 H CA -0.063 55.632 56.048 -0.587 0.000 1.432 55 H CB 0.669 29.825 29.762 -1.010 0.000 1.462 55 H HN 0.427 nan 8.280 nan 0.000 0.557 56 V N 4.184 123.877 119.914 -0.369 0.000 2.577 56 V HA 0.101 4.223 4.120 0.004 0.000 0.303 56 V C -0.753 175.360 176.094 0.032 0.000 1.042 56 V CA -0.827 61.384 62.300 -0.149 0.000 0.872 56 V CB 1.955 33.742 31.823 -0.060 0.000 0.998 56 V HN 0.451 nan 8.190 nan 0.000 0.423 57 L N 5.781 127.085 121.223 0.135 0.000 2.257 57 L HA 0.528 4.870 4.340 0.004 0.000 0.290 57 L C -0.128 176.807 176.870 0.109 0.000 1.044 57 L CA 0.249 55.224 54.840 0.225 0.000 0.810 57 L CB 0.560 42.769 42.059 0.249 0.000 1.193 57 L HN 0.786 nan 8.230 nan 0.000 0.425 58 C N 5.800 125.156 119.300 0.093 0.000 2.227 58 C HA 0.737 5.199 4.460 0.004 0.000 0.333 58 C C 0.863 175.881 174.990 0.046 0.000 1.145 58 C CA -0.899 58.153 59.018 0.057 0.000 1.643 58 C CB -1.206 26.564 27.740 0.050 0.000 2.185 58 C HN 0.915 nan 8.230 nan 0.000 0.497 59 A N 3.430 126.272 122.820 0.037 0.000 2.301 59 A HA 0.750 5.072 4.320 0.004 0.000 0.312 59 A C -0.315 177.281 177.584 0.021 0.000 1.182 59 A CA -0.071 51.982 52.037 0.026 0.000 0.826 59 A CB 0.583 19.596 19.000 0.021 0.000 1.134 59 A HN 0.859 nan 8.150 nan 0.000 0.501 60 D N 1.514 121.924 120.400 0.016 0.000 2.654 60 D HA 0.170 4.813 4.640 0.004 0.000 0.231 60 D C 0.397 176.704 176.300 0.011 0.000 1.239 60 D CA -0.513 53.496 54.000 0.015 0.000 0.790 60 D CB 1.846 42.656 40.800 0.017 0.000 1.480 60 D HN 0.341 nan 8.370 nan 0.000 0.442 61 I N 0.861 121.438 120.570 0.012 0.000 2.614 61 I HA -0.120 4.052 4.170 0.004 0.000 0.258 61 I C 0.404 176.526 176.117 0.008 0.000 1.189 61 I CA 0.937 62.242 61.300 0.009 0.000 1.462 61 I CB 0.269 38.276 38.000 0.011 0.000 1.092 61 I HN 0.202 nan 8.210 nan 0.000 0.442 62 D N 0.181 120.587 120.400 0.010 0.000 2.396 62 D HA 0.160 4.802 4.640 0.004 0.000 0.225 62 D C 1.122 177.427 176.300 0.009 0.000 1.121 62 D CA 0.111 54.116 54.000 0.009 0.000 0.853 62 D CB 1.534 42.340 40.800 0.011 0.000 1.043 62 D HN 0.240 nan 8.370 nan 0.000 0.500 63 G N 3.513 112.316 108.800 0.006 0.000 2.422 63 G HA2 -0.253 3.709 3.960 0.004 0.000 0.218 63 G HA3 -0.253 3.709 3.960 0.004 0.000 0.218 63 G C 1.122 176.026 174.900 0.007 0.000 1.146 63 G CA 0.373 45.477 45.100 0.005 0.000 0.769 63 G HN 0.465 nan 8.290 nan 0.000 0.547 64 D N 1.141 121.545 120.400 0.007 0.000 2.097 64 D HA -0.033 4.610 4.640 0.004 0.000 0.197 64 D C 2.833 179.139 176.300 0.010 0.000 0.984 64 D CA 1.233 55.237 54.000 0.007 0.000 0.826 64 D CB -0.525 40.279 40.800 0.006 0.000 0.973 64 D HN 0.298 nan 8.370 nan 0.000 0.460 65 A N 1.109 123.936 122.820 0.011 0.000 1.933 65 A HA -0.059 4.263 4.320 0.004 0.000 0.218 65 A C 2.299 179.892 177.584 0.016 0.000 1.175 65 A CA 2.192 54.236 52.037 0.013 0.000 0.628 65 A CB -0.634 18.374 19.000 0.013 0.000 0.814 65 A HN 0.241 nan 8.150 nan 0.000 0.444 66 A N 0.194 123.024 122.820 0.016 0.000 1.858 66 A HA -0.178 4.144 4.320 0.004 0.000 0.216 66 A C 1.818 179.416 177.584 0.023 0.000 1.190 66 A CA 1.819 53.868 52.037 0.020 0.000 0.617 66 A CB -0.647 18.364 19.000 0.018 0.000 0.827 66 A HN 0.452 nan 8.150 nan 0.000 0.443 67 D N 0.190 120.600 120.400 0.018 0.000 2.104 67 D HA -0.109 4.533 4.640 0.004 0.000 0.194 67 D C 2.246 178.557 176.300 0.019 0.000 0.994 67 D CA 1.669 55.680 54.000 0.018 0.000 0.830 67 D CB -0.564 40.242 40.800 0.011 0.000 0.959 67 D HN 0.418 nan 8.370 nan 0.000 0.452 68 A N 1.118 123.947 122.820 0.016 0.000 1.908 68 A HA -0.109 4.213 4.320 0.004 0.000 0.218 68 A C 2.322 179.917 177.584 0.018 0.000 1.181 68 A CA 2.503 54.549 52.037 0.015 0.000 0.627 68 A CB -0.714 18.293 19.000 0.013 0.000 0.818 68 A HN 0.261 nan 8.150 nan 0.000 0.445 69 A N -0.169 122.663 122.820 0.021 0.000 1.841 69 A HA 0.187 4.510 4.320 0.004 0.000 0.214 69 A C 2.565 180.166 177.584 0.029 0.000 1.195 69 A CA 2.183 54.234 52.037 0.023 0.000 0.611 69 A CB -1.245 17.770 19.000 0.024 0.000 0.835 69 A HN 1.153 nan 8.150 nan 0.000 0.443 70 A N -1.033 121.808 122.820 0.036 0.000 1.917 70 A HA -0.149 4.173 4.320 0.004 0.000 0.219 70 A C 2.312 179.921 177.584 0.042 0.000 1.182 70 A CA 2.543 54.609 52.037 0.049 0.000 0.633 70 A CB -1.362 17.673 19.000 0.059 0.000 0.819 70 A HN 0.457 nan 8.150 nan 0.000 0.448 71 T N -0.147 114.426 114.554 0.032 0.000 2.737 71 T HA -0.032 4.320 4.350 0.004 0.000 0.265 71 T C 2.473 177.187 174.700 0.023 0.000 1.038 71 T CA 2.612 64.728 62.100 0.026 0.000 1.144 71 T CB -0.461 68.418 68.868 0.020 0.000 0.866 71 T HN 0.728 nan 8.240 nan 0.000 0.434 72 K N 1.199 121.611 120.400 0.021 0.000 2.044 72 K HA -0.067 4.255 4.320 0.004 0.000 0.210 72 K C 2.151 178.762 176.600 0.018 0.000 1.049 72 K CA 1.822 58.119 56.287 0.017 0.000 0.927 72 K CB -1.277 31.232 32.500 0.015 0.000 0.713 72 K HN 0.517 nan 8.250 nan 0.000 0.443 73 I N -1.288 119.295 120.570 0.022 0.000 2.163 73 I HA -0.010 4.163 4.170 0.004 0.000 0.240 73 I C 2.404 178.536 176.117 0.025 0.000 1.081 73 I CA 1.436 62.748 61.300 0.021 0.000 1.353 73 I CB -0.178 37.835 38.000 0.023 0.000 1.054 73 I HN 0.632 nan 8.210 nan 0.000 0.407 74 G N 0.531 109.352 108.800 0.035 0.000 2.900 74 G HA2 -0.360 3.602 3.960 0.004 0.000 0.223 74 G HA3 -0.360 3.602 3.960 0.004 0.000 0.223 74 G C 0.796 175.729 174.900 0.055 0.000 1.293 74 G CA 0.149 45.273 45.100 0.040 0.000 0.792 74 G HN 0.560 nan 8.290 nan 0.000 0.527 75 C N 1.182 120.512 119.300 0.050 0.000 2.773 75 C HA 0.654 5.117 4.460 0.004 0.000 0.442 75 C C 2.124 177.182 174.990 0.112 0.000 1.028 75 C CA 0.043 59.099 59.018 0.063 0.000 1.164 75 C CB -1.103 26.658 27.740 0.035 0.000 1.593 75 C HN 2.489 nan 8.230 nan 0.000 0.557 76 G N 1.426 110.310 108.800 0.139 0.000 2.267 76 G HA2 -0.035 3.928 3.960 0.004 0.000 0.257 76 G HA3 -0.035 3.928 3.960 0.004 0.000 0.257 76 G C 0.513 175.601 174.900 0.314 0.000 0.998 76 G CA 0.253 45.488 45.100 0.226 0.000 0.620 76 G HN 1.862 nan 8.290 nan 0.000 0.529 77 A N 0.495 123.443 122.820 0.213 0.000 2.567 77 A HA 0.647 4.969 4.320 0.004 0.000 0.240 77 A C 0.913 178.664 177.584 0.279 0.000 1.053 77 A CA 1.538 53.718 52.037 0.239 0.000 0.755 77 A CB 0.198 19.266 19.000 0.114 0.000 0.978 77 A HN 2.147 nan 8.150 nan 0.000 0.507 78 A N 1.748 124.799 122.820 0.386 0.000 2.281 78 A HA 0.824 5.146 4.320 0.004 0.000 0.329 78 A C 0.388 178.045 177.584 0.123 0.000 1.122 78 A CA 0.019 52.157 52.037 0.169 0.000 0.850 78 A CB 0.965 19.971 19.000 0.010 0.000 1.207 78 A HN 2.207 nan 8.150 nan 0.000 0.495 79 A N -0.688 122.166 122.820 0.056 0.000 2.330 79 A HA 0.735 5.058 4.320 0.004 0.000 0.329 79 A C -0.536 177.062 177.584 0.023 0.000 1.135 79 A CA -0.307 51.755 52.037 0.042 0.000 0.817 79 A CB 0.959 19.976 19.000 0.028 0.000 1.269 79 A HN 2.130 nan 8.150 nan 0.000 0.469 80 C N 1.347 120.659 119.300 0.021 0.000 3.113 80 C HA 0.637 5.100 4.460 0.004 0.000 0.376 80 C C -0.698 174.296 174.990 0.006 0.000 1.077 80 C CA -0.648 58.375 59.018 0.008 0.000 1.253 80 C CB 0.977 28.724 27.740 0.012 0.000 1.637 80 C HN 1.023 nan 8.230 nan 0.000 0.535 81 R N 4.162 124.661 120.500 -0.002 0.000 2.221 81 R HA 0.735 5.078 4.340 0.004 0.000 0.327 81 R C -1.390 174.906 176.300 -0.007 0.000 1.033 81 R CA -0.105 55.993 56.100 -0.002 0.000 0.887 81 R CB 1.019 31.316 30.300 -0.005 0.000 1.057 81 R HN 0.687 nan 8.270 nan 0.000 0.455 82 V N 3.698 123.610 119.914 -0.004 0.000 2.638 82 V HA 0.173 4.296 4.120 0.004 0.000 0.306 82 V C -0.762 175.329 176.094 -0.005 0.000 1.052 82 V CA -0.951 61.344 62.300 -0.009 0.000 0.885 82 V CB 1.967 33.785 31.823 -0.008 0.000 0.999 82 V HN 0.694 nan 8.190 nan 0.000 0.424 83 D N 3.107 123.501 120.400 -0.009 0.000 2.454 83 D HA 0.245 4.887 4.640 0.004 0.000 0.225 83 D C 0.932 177.229 176.300 -0.007 0.000 1.081 83 D CA -0.375 53.623 54.000 -0.004 0.000 0.864 83 D CB 1.867 42.665 40.800 -0.003 0.000 1.040 83 D HN 0.420 nan 8.370 nan 0.000 0.517 84 V N 2.093 122.006 119.914 -0.001 0.000 3.241 84 V HA -0.109 4.013 4.120 0.004 0.000 0.269 84 V C 1.680 177.777 176.094 0.005 0.000 1.151 84 V CA 1.506 63.805 62.300 -0.002 0.000 1.158 84 V CB -1.111 30.715 31.823 0.005 0.000 0.764 84 V HN 0.491 nan 8.190 nan 0.000 0.508 85 S N -0.831 114.874 115.700 0.008 0.000 2.515 85 S HA -0.043 4.430 4.470 0.004 0.000 0.231 85 S C 0.837 175.444 174.600 0.012 0.000 0.987 85 S CA 0.690 58.900 58.200 0.016 0.000 0.936 85 S CB -0.388 62.820 63.200 0.015 0.000 0.766 85 S HN 0.707 nan 8.310 nan 0.000 0.528 86 D N 1.402 121.800 120.400 -0.004 0.000 2.461 86 D HA 0.209 4.852 4.640 0.004 0.000 0.240 86 D C 0.708 176.985 176.300 -0.038 0.000 1.094 86 D CA -0.271 53.720 54.000 -0.014 0.000 0.868 86 D CB 1.473 42.263 40.800 -0.017 0.000 1.062 86 D HN 0.364 nan 8.370 nan 0.000 0.530 87 E N 2.481 122.658 120.200 -0.039 0.000 2.130 87 E HA -0.299 4.054 4.350 0.004 0.000 0.196 87 E C 0.980 177.491 176.600 -0.148 0.000 0.998 87 E CA 1.563 57.916 56.400 -0.078 0.000 0.806 87 E CB 0.422 30.099 29.700 -0.039 0.000 0.738 87 E HN 0.357 nan 8.360 nan 0.000 0.459 88 Q N 0.368 120.104 119.800 -0.107 0.000 2.084 88 Q HA -0.155 4.187 4.340 0.004 0.000 0.202 88 Q C 2.090 178.016 176.000 -0.123 0.000 0.978 88 Q CA 1.762 57.492 55.803 -0.121 0.000 0.844 88 Q CB -0.088 28.606 28.738 -0.072 0.000 0.898 88 Q HN 0.426 nan 8.270 nan 0.000 0.426 89 Q N -0.431 119.315 119.800 -0.090 0.000 2.167 89 Q HA -0.060 4.282 4.340 0.004 0.000 0.202 89 Q C 2.037 177.982 176.000 -0.091 0.000 0.970 89 Q CA 0.844 56.602 55.803 -0.075 0.000 0.855 89 Q CB -0.048 28.661 28.738 -0.048 0.000 0.911 89 Q HN 0.424 nan 8.270 nan 0.000 0.438 90 I N 0.589 121.092 120.570 -0.112 0.000 2.226 90 I HA -0.287 3.885 4.170 0.004 0.000 0.245 90 I C 2.142 178.150 176.117 -0.181 0.000 1.100 90 I CA 1.174 62.404 61.300 -0.117 0.000 1.374 90 I CB -0.244 37.697 38.000 -0.097 0.000 1.057 90 I HN 0.199 nan 8.210 nan 0.000 0.413 91 I N 0.883 121.256 120.570 -0.328 0.000 2.264 91 I HA -0.291 3.881 4.170 0.004 0.000 0.248 91 I C 2.756 178.770 176.117 -0.173 0.000 1.111 91 I CA 1.419 62.502 61.300 -0.361 0.000 1.382 91 I CB -0.472 37.259 38.000 -0.449 0.000 1.060 91 I HN 0.176 nan 8.210 nan 0.000 0.418 92 A N 0.332 123.072 122.820 -0.133 0.000 1.930 92 A HA -0.216 4.106 4.320 0.004 0.000 0.217 92 A C 2.406 179.952 177.584 -0.063 0.000 1.175 92 A CA 1.519 53.505 52.037 -0.085 0.000 0.627 92 A CB -0.565 18.392 19.000 -0.071 0.000 0.815 92 A HN 0.447 nan 8.150 nan 0.000 0.443 93 M N -0.125 119.440 119.600 -0.059 0.000 2.067 93 M HA -0.137 4.346 4.480 0.004 0.000 0.260 93 M C 1.941 178.231 176.300 -0.017 0.000 1.069 93 M CA 2.121 57.403 55.300 -0.031 0.000 1.117 93 M CB -0.277 32.308 32.600 -0.025 0.000 1.334 93 M HN 0.213 nan 8.290 nan 0.000 0.407 94 V N 1.069 120.968 119.914 -0.024 0.000 2.287 94 V HA -0.310 3.812 4.120 0.004 0.000 0.248 94 V C 1.904 177.995 176.094 -0.005 0.000 1.053 94 V CA 2.218 64.517 62.300 -0.002 0.000 1.027 94 V CB -1.071 30.754 31.823 0.004 0.000 0.646 94 V HN 0.481 nan 8.190 nan 0.000 0.447 95 D N 0.215 120.598 120.400 -0.029 0.000 2.144 95 D HA -0.114 4.529 4.640 0.004 0.000 0.199 95 D C 2.222 178.500 176.300 -0.037 0.000 0.984 95 D CA 1.590 55.571 54.000 -0.032 0.000 0.834 95 D CB -0.302 40.472 40.800 -0.045 0.000 0.955 95 D HN 0.444 nan 8.370 nan 0.000 0.465 96 A N 0.276 123.071 122.820 -0.041 0.000 1.902 96 A HA -0.199 4.124 4.320 0.004 0.000 0.217 96 A C 2.500 180.041 177.584 -0.072 0.000 1.181 96 A CA 1.540 53.541 52.037 -0.060 0.000 0.623 96 A CB -1.089 17.881 19.000 -0.051 0.000 0.818 96 A HN 0.436 nan 8.150 nan 0.000 0.443 97 C N -1.048 118.250 119.300 -0.004 0.000 2.440 97 C HA 0.005 4.467 4.460 0.004 0.000 0.278 97 C C 2.673 177.706 174.990 0.071 0.000 1.295 97 C CA 1.188 60.257 59.018 0.084 0.000 1.738 97 C CB -1.352 26.478 27.740 0.149 0.000 1.987 97 C HN 0.399 nan 8.230 nan 0.000 0.492 98 V N 1.657 121.587 119.914 0.027 0.000 2.307 98 V HA -0.114 4.009 4.120 0.004 0.000 0.245 98 V C 2.958 179.035 176.094 -0.028 0.000 1.045 98 V CA 2.204 64.516 62.300 0.020 0.000 1.024 98 V CB -1.380 30.448 31.823 0.009 0.000 0.651 98 V HN 0.657 nan 8.190 nan 0.000 0.449 99 A N 0.066 122.844 122.820 -0.070 0.000 1.883 99 A HA -0.176 4.146 4.320 0.004 0.000 0.217 99 A C 2.401 179.871 177.584 -0.190 0.000 1.186 99 A CA 2.395 54.368 52.037 -0.107 0.000 0.624 99 A CB -0.841 18.097 19.000 -0.104 0.000 0.822 99 A HN 0.584 nan 8.150 nan 0.000 0.444 100 A N -2.049 120.573 122.820 -0.331 0.000 1.898 100 A HA 0.196 4.518 4.320 0.004 0.000 0.216 100 A C 1.523 178.692 177.584 -0.692 0.000 1.181 100 A CA 1.566 53.193 52.037 -0.683 0.000 0.620 100 A CB -0.361 17.931 19.000 -1.180 0.000 0.819 100 A HN 0.523 nan 8.150 nan 0.000 0.442 101 F N -2.764 117.140 119.950 -0.076 0.000 2.798 101 F HA 0.428 4.956 4.527 0.001 0.000 0.328 101 F C 1.704 177.465 175.800 -0.066 0.000 1.098 101 F CA 0.102 58.036 58.000 -0.111 0.000 1.172 101 F CB 0.628 39.578 39.000 -0.082 0.000 1.072 101 F HN 0.376 nan 8.300 nan 0.000 0.555 102 G N -0.063 108.794 108.800 0.095 0.000 2.313 102 G HA2 0.114 4.076 3.960 0.004 0.000 0.215 102 G HA3 0.114 4.076 3.960 0.004 0.000 0.215 102 G C 0.608 175.545 174.900 0.062 0.000 1.023 102 G CA -0.117 45.019 45.100 0.060 0.000 0.626 102 G HN 0.963 nan 8.290 nan 0.000 0.503 103 G N -1.981 106.875 108.800 0.093 0.000 2.364 103 G HA2 0.608 4.571 3.960 0.004 0.000 0.286 103 G HA3 0.608 4.571 3.960 0.004 0.000 0.286 103 G C -1.838 173.114 174.900 0.086 0.000 1.241 103 G CA 0.530 45.672 45.100 0.070 0.000 0.887 103 G HN 1.344 nan 8.290 nan 0.000 0.484 104 V N 0.953 120.901 119.914 0.057 0.000 2.612 104 V HA 0.461 4.584 4.120 0.004 0.000 0.301 104 V C -0.590 175.519 176.094 0.026 0.000 1.059 104 V CA -0.566 61.763 62.300 0.048 0.000 0.886 104 V CB 1.794 33.643 31.823 0.043 0.000 1.007 104 V HN 0.803 nan 8.190 nan 0.000 0.426 105 D N 1.786 122.195 120.400 0.014 0.000 2.431 105 D HA 0.163 4.806 4.640 0.004 0.000 0.227 105 D C 0.186 176.479 176.300 -0.011 0.000 1.030 105 D CA 0.402 54.401 54.000 -0.002 0.000 0.897 105 D CB 1.019 41.813 40.800 -0.010 0.000 1.058 105 D HN 0.368 nan 8.370 nan 0.000 0.500 106 K N 0.854 121.247 120.400 -0.012 0.000 2.469 106 K HA 0.536 4.859 4.320 0.004 0.000 0.254 106 K C -1.076 175.519 176.600 -0.008 0.000 0.939 106 K CA -0.871 55.406 56.287 -0.018 0.000 0.812 106 K CB 3.001 35.482 32.500 -0.032 0.000 1.301 106 K HN -0.057 nan 8.250 nan 0.000 0.433 107 L N 0.728 121.947 121.223 -0.007 0.000 2.436 107 L HA 0.526 4.869 4.340 0.004 0.000 0.268 107 L C -1.663 175.207 176.870 -0.001 0.000 0.974 107 L CA -0.642 54.199 54.840 0.000 0.000 0.826 107 L CB 2.227 44.288 42.059 0.003 0.000 1.291 107 L HN 0.345 nan 8.230 nan 0.000 0.406 108 V N 4.799 124.715 119.914 0.004 0.000 2.357 108 V HA 0.702 4.824 4.120 0.004 0.000 0.281 108 V C 0.268 176.368 176.094 0.011 0.000 1.015 108 V CA -0.309 61.995 62.300 0.006 0.000 0.827 108 V CB 1.315 33.141 31.823 0.005 0.000 1.018 108 V HN 0.970 nan 8.190 nan 0.000 0.432 109 A N 3.601 126.428 122.820 0.012 0.000 2.527 109 A HA 0.369 4.691 4.320 0.004 0.000 0.313 109 A C 0.882 178.476 177.584 0.016 0.000 1.410 109 A CA -0.151 51.895 52.037 0.015 0.000 1.060 109 A CB -0.275 18.735 19.000 0.017 0.000 1.137 109 A HN 0.853 nan 8.150 nan 0.000 0.542 110 N N 2.317 121.028 118.700 0.019 0.000 2.227 110 N HA 0.089 4.832 4.740 0.004 0.000 0.196 110 N C 0.668 176.195 175.510 0.029 0.000 1.142 110 N CA 0.404 53.468 53.050 0.024 0.000 0.887 110 N CB 0.242 38.744 38.487 0.024 0.000 1.022 110 N HN 0.647 nan 8.380 nan 0.000 0.500 111 A N 0.717 123.553 122.820 0.026 0.000 2.565 111 A HA 0.481 4.804 4.320 0.004 0.000 0.237 111 A C 0.570 178.177 177.584 0.038 0.000 1.053 111 A CA 0.795 52.850 52.037 0.030 0.000 0.755 111 A CB -0.098 18.916 19.000 0.023 0.000 0.980 111 A HN 0.399 nan 8.150 nan 0.000 0.506 112 G N -0.413 108.418 108.800 0.052 0.000 2.559 112 G HA2 0.671 4.634 3.960 0.004 0.000 0.291 112 G HA3 0.671 4.634 3.960 0.004 0.000 0.291 112 G C -0.958 173.998 174.900 0.092 0.000 1.424 112 G CA 0.139 45.283 45.100 0.075 0.000 0.786 112 G HN 2.006 nan 8.290 nan 0.000 0.485 113 V N -2.360 117.631 119.914 0.127 0.000 2.962 113 V HA 0.900 5.023 4.120 0.004 0.000 0.313 113 V C -0.378 175.837 176.094 0.202 0.000 1.099 113 V CA -1.083 61.291 62.300 0.124 0.000 0.971 113 V CB 1.440 33.316 31.823 0.089 0.000 1.028 113 V HN 0.778 nan 8.190 nan 0.000 0.430 114 V N 2.301 122.263 119.914 0.080 0.000 2.612 114 V HA 0.636 4.758 4.120 0.004 0.000 0.301 114 V C -0.569 175.559 176.094 0.056 0.000 1.046 114 V CA -0.226 62.026 62.300 -0.079 0.000 0.946 114 V CB 1.471 33.132 31.823 -0.270 0.000 1.003 114 V HN 1.193 nan 8.190 nan 0.000 0.459 115 H N 3.091 122.126 119.070 -0.058 0.000 2.865 115 H HA 0.685 5.243 4.556 0.004 0.000 0.362 115 H C -1.559 173.759 175.328 -0.017 0.000 1.114 115 H CA -0.580 55.464 56.048 -0.007 0.000 1.208 115 H CB 1.491 31.284 29.762 0.050 0.000 1.727 115 H HN 0.536 nan 8.280 nan 0.000 0.534 116 L N 4.217 125.131 121.223 -0.515 0.000 2.325 116 L HA 0.889 5.232 4.340 0.004 0.000 0.281 116 L C -0.806 175.815 176.870 -0.414 0.000 1.004 116 L CA -0.692 53.952 54.840 -0.326 0.000 0.823 116 L CB 1.529 43.464 42.059 -0.207 0.000 1.236 116 L HN 0.836 nan 8.230 nan 0.000 0.415 117 A N 1.611 124.341 122.820 -0.151 0.000 2.590 117 A HA 0.551 4.873 4.320 0.004 0.000 0.296 117 A C -0.394 177.216 177.584 0.044 0.000 1.050 117 A CA -0.477 51.537 52.037 -0.037 0.000 0.697 117 A CB 1.424 20.463 19.000 0.065 0.000 1.277 117 A HN 0.671 nan 8.150 nan 0.000 0.411 118 S N 0.722 116.447 115.700 0.042 0.000 2.580 118 S HA 0.321 4.794 4.470 0.004 0.000 0.266 118 S C 1.120 175.765 174.600 0.075 0.000 1.354 118 S CA 0.091 58.322 58.200 0.051 0.000 1.008 118 S CB 0.358 63.580 63.200 0.036 0.000 0.898 118 S HN 1.349 nan 8.310 nan 0.000 0.555 119 L N 1.408 122.674 121.223 0.070 0.000 2.043 119 L HA -0.083 4.259 4.340 0.004 0.000 0.212 119 L C 2.276 179.179 176.870 0.055 0.000 1.075 119 L CA 1.887 56.770 54.840 0.073 0.000 0.752 119 L CB -0.970 41.123 42.059 0.057 0.000 0.891 119 L HN 0.904 nan 8.230 nan 0.000 0.432 120 I N -4.559 116.036 120.570 0.041 0.000 2.761 120 I HA -0.049 4.124 4.170 0.004 0.000 0.261 120 I C 0.890 177.027 176.117 0.034 0.000 1.198 120 I CA 1.068 62.385 61.300 0.028 0.000 1.482 120 I CB -0.491 37.521 38.000 0.020 0.000 1.100 120 I HN 0.118 nan 8.210 nan 0.000 0.445 121 D N 1.416 121.844 120.400 0.047 0.000 2.349 121 D HA 0.102 4.745 4.640 0.004 0.000 0.214 121 D C 0.528 176.878 176.300 0.084 0.000 1.063 121 D CA 0.327 54.358 54.000 0.053 0.000 0.847 121 D CB 0.396 41.223 40.800 0.046 0.000 0.933 121 D HN 0.244 nan 8.370 nan 0.000 0.513 122 T N 1.076 115.692 114.554 0.104 0.000 2.919 122 T HA 0.272 4.624 4.350 0.004 0.000 0.302 122 T C 0.726 175.485 174.700 0.099 0.000 1.031 122 T CA -0.080 62.111 62.100 0.152 0.000 1.127 122 T CB 1.160 70.145 68.868 0.194 0.000 0.952 122 T HN 0.119 nan 8.240 nan 0.000 0.540 123 T N -0.370 114.244 114.554 0.099 0.000 2.943 123 T HA 0.387 4.740 4.350 0.004 0.000 0.284 123 T C 1.482 176.219 174.700 0.061 0.000 1.015 123 T CA -0.948 61.188 62.100 0.059 0.000 1.042 123 T CB 1.132 70.033 68.868 0.054 0.000 1.055 123 T HN 0.169 nan 8.240 nan 0.000 0.500 124 V N 1.098 121.033 119.914 0.035 0.000 2.392 124 V HA -0.141 3.982 4.120 0.004 0.000 0.249 124 V C 2.802 178.955 176.094 0.099 0.000 1.059 124 V CA 2.354 64.682 62.300 0.047 0.000 1.051 124 V CB -0.875 30.951 31.823 0.005 0.000 0.658 124 V HN 1.089 nan 8.190 nan 0.000 0.455 125 E N -0.199 120.035 120.200 0.056 0.000 2.051 125 E HA -0.269 4.084 4.350 0.004 0.000 0.192 125 E C 1.866 178.473 176.600 0.010 0.000 0.991 125 E CA 1.655 58.078 56.400 0.039 0.000 0.799 125 E CB -0.073 29.641 29.700 0.024 0.000 0.748 125 E HN 0.595 nan 8.360 nan 0.000 0.449 126 D N -0.285 120.094 120.400 -0.036 0.000 2.149 126 D HA -0.132 4.510 4.640 0.004 0.000 0.201 126 D C 1.681 177.886 176.300 -0.158 0.000 0.972 126 D CA 0.611 54.485 54.000 -0.210 0.000 0.835 126 D CB -0.306 40.194 40.800 -0.500 0.000 0.966 126 D HN 0.210 nan 8.370 nan 0.000 0.476 127 F N 2.151 122.019 119.950 -0.137 0.000 2.075 127 F HA -0.212 4.318 4.527 0.004 0.000 0.297 127 F C 1.817 177.591 175.800 -0.044 0.000 1.113 127 F CA 1.503 59.463 58.000 -0.067 0.000 1.218 127 F CB -0.002 38.981 39.000 -0.027 0.000 0.984 127 F HN -0.218 nan 8.300 nan 0.000 0.472 128 D N 0.041 120.556 120.400 0.191 0.000 2.123 128 D HA -0.220 4.422 4.640 0.004 0.000 0.196 128 D C 2.325 178.604 176.300 -0.035 0.000 0.992 128 D CA 1.430 55.487 54.000 0.094 0.000 0.833 128 D CB -0.484 40.387 40.800 0.118 0.000 0.954 128 D HN 0.332 nan 8.370 nan 0.000 0.455 129 R N 0.533 121.006 120.500 -0.045 0.000 2.073 129 R HA -0.067 4.276 4.340 0.004 0.000 0.229 129 R C 2.098 178.353 176.300 -0.074 0.000 1.120 129 R CA 0.804 56.876 56.100 -0.047 0.000 0.967 129 R CB -0.172 30.104 30.300 -0.040 0.000 0.862 129 R HN 0.010 nan 8.270 nan 0.000 0.436 130 V N 1.247 121.085 119.914 -0.127 0.000 2.343 130 V HA -0.246 3.876 4.120 0.004 0.000 0.247 130 V C 2.269 178.262 176.094 -0.167 0.000 1.051 130 V CA 1.481 63.711 62.300 -0.117 0.000 1.036 130 V CB -0.398 31.355 31.823 -0.117 0.000 0.654 130 V HN 0.251 nan 8.190 nan 0.000 0.451 131 I N 0.731 121.123 120.570 -0.296 0.000 2.142 131 I HA -0.193 3.979 4.170 0.004 0.000 0.240 131 I C 2.600 178.656 176.117 -0.103 0.000 1.078 131 I CA 1.646 62.789 61.300 -0.262 0.000 1.343 131 I CB -1.157 36.621 38.000 -0.371 0.000 1.046 131 I HN 0.206 nan 8.210 nan 0.000 0.405 132 A N 0.485 123.267 122.820 -0.063 0.000 1.884 132 A HA -0.249 4.073 4.320 0.004 0.000 0.219 132 A C 2.390 179.981 177.584 0.011 0.000 1.197 132 A CA 2.355 54.393 52.037 0.001 0.000 0.637 132 A CB -1.086 17.918 19.000 0.007 0.000 0.827 132 A HN 0.424 nan 8.150 nan 0.000 0.450 133 I N -0.679 119.888 120.570 -0.005 0.000 2.162 133 I HA -0.204 3.969 4.170 0.004 0.000 0.238 133 I C 2.283 178.405 176.117 0.009 0.000 1.076 133 I CA 1.392 62.697 61.300 0.008 0.000 1.353 133 I CB -0.481 37.526 38.000 0.012 0.000 1.063 133 I HN 0.286 nan 8.210 nan 0.000 0.408 134 N N 0.610 119.302 118.700 -0.013 0.000 2.109 134 N HA -0.121 4.621 4.740 0.004 0.000 0.188 134 N C 1.606 177.106 175.510 -0.017 0.000 1.034 134 N CA 1.243 54.278 53.050 -0.025 0.000 0.846 134 N CB -0.393 38.051 38.487 -0.073 0.000 1.010 134 N HN 0.172 nan 8.380 nan 0.000 0.425 135 L N 0.662 121.870 121.223 -0.024 0.000 2.185 135 L HA 0.231 4.573 4.340 0.004 0.000 0.198 135 L C 2.209 179.137 176.870 0.098 0.000 1.079 135 L CA 1.252 56.094 54.840 0.003 0.000 0.780 135 L CB -0.712 41.319 42.059 -0.048 0.000 0.955 135 L HN -0.050 nan 8.230 nan 0.000 0.462 136 R N -0.455 120.113 120.500 0.113 0.000 2.091 136 R HA -0.132 4.210 4.340 0.004 0.000 0.238 136 R C 2.094 178.535 176.300 0.235 0.000 1.136 136 R CA 1.573 57.831 56.100 0.264 0.000 0.959 136 R CB -0.785 29.642 30.300 0.211 0.000 0.856 136 R HN 0.576 nan 8.270 nan 0.000 0.437 137 G N -0.202 108.665 108.800 0.111 0.000 2.421 137 G HA2 -0.282 3.681 3.960 0.004 0.000 0.216 137 G HA3 -0.282 3.681 3.960 0.004 0.000 0.216 137 G C 1.496 176.428 174.900 0.053 0.000 1.171 137 G CA 0.782 45.916 45.100 0.057 0.000 0.775 137 G HN 0.484 nan 8.290 nan 0.000 0.543 138 A N 0.088 122.953 122.820 0.076 0.000 1.902 138 A HA -0.064 4.258 4.320 0.004 0.000 0.217 138 A C 2.144 179.798 177.584 0.117 0.000 1.181 138 A CA 1.745 53.825 52.037 0.072 0.000 0.623 138 A CB -0.756 18.280 19.000 0.060 0.000 0.818 138 A HN 0.621 nan 8.150 nan 0.000 0.443 139 W N 0.804 122.096 121.300 -0.012 0.000 2.354 139 W HA -0.153 4.509 4.660 0.005 0.000 0.315 139 W C 1.684 178.200 176.519 -0.005 0.000 1.206 139 W CA 1.801 59.138 57.345 -0.015 0.000 1.290 139 W CB -0.732 28.716 29.460 -0.019 0.000 1.152 139 W HN 0.220 nan 8.180 nan 0.000 0.489 140 L N 0.251 121.214 121.223 -0.433 0.000 2.079 140 L HA -0.313 4.030 4.340 0.004 0.000 0.210 140 L C 2.568 179.282 176.870 -0.260 0.000 1.081 140 L CA 1.696 56.168 54.840 -0.613 0.000 0.752 140 L CB -1.222 40.647 42.059 -0.316 0.000 0.896 140 L HN 0.104 nan 8.230 nan 0.000 0.433 141 C N -0.899 118.329 119.300 -0.120 0.000 2.425 141 C HA -0.157 4.306 4.460 0.004 0.000 0.277 141 C C 2.943 177.900 174.990 -0.055 0.000 1.280 141 C CA 1.373 60.363 59.018 -0.046 0.000 1.744 141 C CB -0.799 26.933 27.740 -0.015 0.000 1.989 141 C HN 0.516 nan 8.230 nan 0.000 0.491 142 T N 0.155 114.661 114.554 -0.080 0.000 2.812 142 T HA -0.152 4.200 4.350 0.004 0.000 0.264 142 T C 1.913 176.535 174.700 -0.131 0.000 1.042 142 T CA 1.310 63.376 62.100 -0.057 0.000 1.140 142 T CB -0.232 68.644 68.868 0.014 0.000 0.870 142 T HN 0.615 nan 8.240 nan 0.000 0.445 143 K N 0.126 120.337 120.400 -0.315 0.000 2.074 143 K HA -0.208 4.114 4.320 0.004 0.000 0.209 143 K C 1.935 178.253 176.600 -0.470 0.000 1.048 143 K CA 1.600 57.600 56.287 -0.479 0.000 0.926 143 K CB -0.063 31.879 32.500 -0.931 0.000 0.713 143 K HN 0.467 nan 8.250 nan 0.000 0.444 144 H N -1.566 117.405 119.070 -0.165 0.000 2.604 144 H HA 0.186 4.745 4.556 0.004 0.000 0.273 144 H C 1.843 177.130 175.328 -0.068 0.000 0.971 144 H CA 0.755 56.736 56.048 -0.111 0.000 1.249 144 H CB 0.435 30.124 29.762 -0.122 0.000 1.449 144 H HN 0.325 nan 8.280 nan 0.000 0.512 145 A N 1.373 124.215 122.820 0.037 0.000 1.929 145 A HA 0.020 4.343 4.320 0.004 0.000 0.216 145 A C 2.594 180.181 177.584 0.006 0.000 1.176 145 A CA 1.306 53.356 52.037 0.021 0.000 0.628 145 A CB -0.567 18.440 19.000 0.011 0.000 0.816 145 A HN 0.355 nan 8.150 nan 0.000 0.444 146 A N 0.446 123.257 122.820 -0.015 0.000 1.908 146 A HA -0.050 4.273 4.320 0.004 0.000 0.218 146 A C 0.196 177.776 177.584 -0.008 0.000 1.181 146 A CA 1.874 53.903 52.037 -0.014 0.000 0.627 146 A CB -1.680 17.307 19.000 -0.021 0.000 0.818 146 A HN 0.435 nan 8.150 nan 0.000 0.445 147 P HA -0.155 nan 4.420 nan 0.000 0.218 147 P C 1.392 178.697 177.300 0.008 0.000 1.148 147 P CA 1.035 64.134 63.100 -0.001 0.000 0.822 147 P CB -0.066 31.636 31.700 0.003 0.000 0.784 148 R N -1.195 119.313 120.500 0.013 0.000 2.090 148 R HA 0.078 4.420 4.340 0.004 0.000 0.228 148 R C 2.241 178.550 176.300 0.014 0.000 1.110 148 R CA 1.235 57.345 56.100 0.017 0.000 0.973 148 R CB -1.319 28.996 30.300 0.024 0.000 0.869 148 R HN 0.348 nan 8.270 nan 0.000 0.440 149 M N 0.003 119.608 119.600 0.009 0.000 2.175 149 M HA -0.085 4.397 4.480 0.004 0.000 0.264 149 M C 2.196 178.498 176.300 0.003 0.000 1.063 149 M CA 1.443 56.746 55.300 0.005 0.000 1.119 149 M CB -0.322 32.278 32.600 0.001 0.000 1.377 149 M HN -0.005 nan 8.290 nan 0.000 0.415 150 I N 0.256 120.828 120.570 0.002 0.000 2.179 150 I HA -0.285 3.887 4.170 0.004 0.000 0.242 150 I C 2.057 178.176 176.117 0.004 0.000 1.088 150 I CA 1.505 62.806 61.300 0.002 0.000 1.357 150 I CB -0.512 37.489 38.000 0.001 0.000 1.051 150 I HN 0.307 nan 8.210 nan 0.000 0.409 151 E N 0.433 120.637 120.200 0.006 0.000 2.273 151 E HA -0.204 4.149 4.350 0.004 0.000 0.198 151 E C 1.869 178.474 176.600 0.008 0.000 1.002 151 E CA 0.711 57.115 56.400 0.008 0.000 0.828 151 E CB -0.013 29.693 29.700 0.010 0.000 0.747 151 E HN 0.386 nan 8.360 nan 0.000 0.491 152 R N -0.931 119.574 120.500 0.008 0.000 2.334 152 R HA 0.098 4.441 4.340 0.004 0.000 0.216 152 R C 1.256 177.559 176.300 0.004 0.000 0.905 152 R CA 0.757 56.863 56.100 0.009 0.000 1.064 152 R CB 1.068 31.375 30.300 0.011 0.000 1.046 152 R HN 0.302 nan 8.270 nan 0.000 0.508 153 G N 0.100 108.901 108.800 0.002 0.000 2.176 153 G HA2 -0.201 3.761 3.960 0.004 0.000 0.232 153 G HA3 -0.201 3.761 3.960 0.004 0.000 0.232 153 G C 0.373 175.270 174.900 -0.004 0.000 0.986 153 G CA 0.056 45.156 45.100 -0.001 0.000 0.643 153 G HN 0.776 nan 8.290 nan 0.000 0.522 154 G N -2.150 106.647 108.800 -0.004 0.000 2.362 154 G HA2 0.695 4.658 3.960 0.004 0.000 0.288 154 G HA3 0.695 4.658 3.960 0.004 0.000 0.288 154 G C 0.132 175.026 174.900 -0.010 0.000 1.305 154 G CA 1.107 46.202 45.100 -0.008 0.000 0.910 154 G HN 2.322 nan 8.290 nan 0.000 0.518 155 G N -1.822 106.969 108.800 -0.015 0.000 2.341 155 G HA2 0.884 4.847 3.960 0.004 0.000 0.299 155 G HA3 0.884 4.847 3.960 0.004 0.000 0.299 155 G C -1.116 173.769 174.900 -0.026 0.000 1.274 155 G CA 0.948 46.037 45.100 -0.019 0.000 0.853 155 G HN 2.413 nan 8.290 nan 0.000 0.493 156 A N -0.642 122.161 122.820 -0.028 0.000 2.517 156 A HA 0.802 5.124 4.320 0.004 0.000 0.297 156 A C -1.198 176.370 177.584 -0.027 0.000 1.050 156 A CA -0.467 51.548 52.037 -0.036 0.000 0.694 156 A CB 1.129 20.095 19.000 -0.057 0.000 1.277 156 A HN 0.957 nan 8.150 nan 0.000 0.400 157 I N 1.581 122.138 120.570 -0.022 0.000 2.509 157 I HA 0.561 4.733 4.170 0.004 0.000 0.293 157 I C -0.920 175.190 176.117 -0.012 0.000 1.020 157 I CA -1.129 60.164 61.300 -0.011 0.000 1.088 157 I CB 2.293 40.292 38.000 -0.001 0.000 1.267 157 I HN 0.308 nan 8.210 nan 0.000 0.430 158 V N 5.187 125.098 119.914 -0.006 0.000 2.409 158 V HA 0.351 4.473 4.120 0.004 0.000 0.290 158 V C -0.373 175.725 176.094 0.007 0.000 1.017 158 V CA -0.774 61.526 62.300 0.000 0.000 0.841 158 V CB 1.546 33.370 31.823 0.002 0.000 1.003 158 V HN 0.637 nan 8.190 nan 0.000 0.426 159 N N 3.962 122.667 118.700 0.008 0.000 2.455 159 N HA 0.473 5.215 4.740 0.004 0.000 0.280 159 N C -0.731 174.782 175.510 0.005 0.000 1.055 159 N CA -0.384 52.671 53.050 0.009 0.000 0.961 159 N CB 2.508 41.002 38.487 0.011 0.000 1.121 159 N HN 0.492 nan 8.380 nan 0.000 0.476 160 L N 1.470 122.696 121.223 0.005 0.000 2.260 160 L HA 0.226 4.569 4.340 0.004 0.000 0.289 160 L C 0.847 177.710 176.870 -0.011 0.000 1.057 160 L CA 0.255 55.098 54.840 0.004 0.000 0.811 160 L CB 1.029 43.097 42.059 0.014 0.000 1.184 160 L HN 0.499 nan 8.230 nan 0.000 0.429 161 S N 2.136 117.823 115.700 -0.022 0.000 3.831 161 S HA 0.744 5.217 4.470 0.004 0.000 0.222 161 S C -0.545 174.031 174.600 -0.041 0.000 1.036 161 S CA -0.112 58.054 58.200 -0.057 0.000 1.519 161 S CB 1.285 64.447 63.200 -0.064 0.000 1.039 161 S HN 0.590 nan 8.310 nan 0.000 0.690 162 S N -0.715 114.953 115.700 -0.053 0.000 2.552 162 S HA 0.398 4.870 4.470 0.004 0.000 0.272 162 S C -0.097 174.483 174.600 -0.034 0.000 1.150 162 S CA -0.521 57.669 58.200 -0.016 0.000 0.849 162 S CB 0.966 64.206 63.200 0.065 0.000 1.113 162 S HN 0.584 nan 8.310 nan 0.000 0.458 163 L N 3.906 125.094 121.223 -0.057 0.000 2.187 163 L HA 0.193 4.536 4.340 0.004 0.000 0.213 163 L C 2.398 179.255 176.870 -0.022 0.000 1.100 163 L CA 2.609 57.411 54.840 -0.064 0.000 0.765 163 L CB -0.785 41.191 42.059 -0.138 0.000 0.904 163 L HN 0.899 nan 8.230 nan 0.000 0.437 164 A N -1.063 121.769 122.820 0.021 0.000 2.216 164 A HA 0.059 4.381 4.320 0.004 0.000 0.214 164 A C 2.113 179.719 177.584 0.037 0.000 1.160 164 A CA 1.000 53.086 52.037 0.081 0.000 0.725 164 A CB -1.070 18.069 19.000 0.232 0.000 0.784 164 A HN 0.488 nan 8.150 nan 0.000 0.472 165 G N -1.642 107.143 108.800 -0.025 0.000 2.985 165 G HA2 0.144 4.107 3.960 0.004 0.000 0.209 165 G HA3 0.144 4.107 3.960 0.004 0.000 0.209 165 G C 1.180 176.065 174.900 -0.025 0.000 1.165 165 G CA 0.854 45.920 45.100 -0.056 0.000 0.776 165 G HN 0.588 nan 8.290 nan 0.000 0.541 166 Q N -1.150 118.645 119.800 -0.008 0.000 2.360 166 Q HA 0.275 4.618 4.340 0.004 0.000 0.261 166 Q C -0.349 175.660 176.000 0.014 0.000 0.802 166 Q CA 0.195 55.998 55.803 0.000 0.000 0.983 166 Q CB 1.232 29.967 28.738 -0.004 0.000 1.211 166 Q HN 0.116 nan 8.270 nan 0.000 0.523 167 V N 1.866 121.793 119.914 0.021 0.000 2.540 167 V HA 0.678 4.800 4.120 0.004 0.000 0.302 167 V C -0.494 175.628 176.094 0.047 0.000 1.035 167 V CA -0.750 61.570 62.300 0.034 0.000 0.873 167 V CB 1.417 33.263 31.823 0.038 0.000 0.992 167 V HN 0.307 nan 8.190 nan 0.000 0.428 168 A N 4.747 127.598 122.820 0.052 0.000 2.454 168 A HA 0.560 4.883 4.320 0.004 0.000 0.260 168 A C -0.254 177.375 177.584 0.074 0.000 1.106 168 A CA -0.063 52.011 52.037 0.063 0.000 0.780 168 A CB 0.139 19.173 19.000 0.056 0.000 1.044 168 A HN 0.722 nan 8.150 nan 0.000 0.498 169 V N 3.213 123.180 119.914 0.088 0.000 2.398 169 V HA 0.519 4.641 4.120 0.004 0.000 0.286 169 V C 1.158 177.301 176.094 0.081 0.000 1.026 169 V CA -0.250 62.106 62.300 0.093 0.000 0.868 169 V CB 1.266 33.157 31.823 0.113 0.000 0.982 169 V HN 1.115 nan 8.190 nan 0.000 0.443 170 G N 2.549 111.388 108.800 0.065 0.000 2.432 170 G HA2 0.447 4.410 3.960 0.004 0.000 0.239 170 G HA3 0.447 4.410 3.960 0.004 0.000 0.239 170 G C 1.076 176.003 174.900 0.045 0.000 1.291 170 G CA 0.648 45.780 45.100 0.053 0.000 0.863 170 G HN 1.726 nan 8.290 nan 0.000 0.560 171 G N 0.763 109.589 108.800 0.044 0.000 2.258 171 G HA2 -0.254 3.709 3.960 0.004 0.000 0.233 171 G HA3 -0.254 3.709 3.960 0.004 0.000 0.233 171 G C 1.180 176.110 174.900 0.049 0.000 1.006 171 G CA 1.154 46.271 45.100 0.027 0.000 0.620 171 G HN 1.886 nan 8.290 nan 0.000 0.511 172 T N -0.590 114.016 114.554 0.087 0.000 3.264 172 T HA 0.557 4.910 4.350 0.004 0.000 0.257 172 T C 1.986 176.811 174.700 0.208 0.000 0.976 172 T CA 0.879 63.067 62.100 0.147 0.000 0.908 172 T CB 0.484 69.460 68.868 0.180 0.000 1.082 172 T HN 1.177 nan 8.240 nan 0.000 0.567 173 G N 2.379 111.285 108.800 0.176 0.000 2.739 173 G HA2 -0.129 3.833 3.960 0.004 0.000 0.216 173 G HA3 -0.129 3.833 3.960 0.004 0.000 0.216 173 G C 1.782 176.802 174.900 0.201 0.000 1.298 173 G CA 0.922 46.128 45.100 0.177 0.000 0.804 173 G HN 0.735 nan 8.290 nan 0.000 0.623 174 A N -0.325 122.641 122.820 0.243 0.000 1.892 174 A HA -0.130 4.193 4.320 0.004 0.000 0.218 174 A C 2.247 179.870 177.584 0.065 0.000 1.188 174 A CA 2.139 54.268 52.037 0.154 0.000 0.631 174 A CB -0.888 18.186 19.000 0.124 0.000 0.822 174 A HN 0.597 nan 8.150 nan 0.000 0.447 175 Y N 0.641 120.964 120.300 0.037 0.000 2.030 175 Y HA -0.194 4.358 4.550 0.004 0.000 0.274 175 Y C 2.562 178.466 175.900 0.006 0.000 1.153 175 Y CA 1.999 60.109 58.100 0.018 0.000 1.115 175 Y CB -0.969 37.522 38.460 0.050 0.000 0.969 175 Y HN 0.229 nan 8.280 nan 0.000 0.488 176 G N -0.010 108.846 108.800 0.094 0.000 2.476 176 G HA2 -0.313 3.649 3.960 0.004 0.000 0.218 176 G HA3 -0.313 3.649 3.960 0.004 0.000 0.218 176 G C 1.672 176.540 174.900 -0.053 0.000 1.164 176 G CA 1.380 46.479 45.100 -0.002 0.000 0.768 176 G HN 0.480 nan 8.290 nan 0.000 0.560 177 M N 1.404 121.004 119.600 0.000 0.000 2.149 177 M HA -0.120 4.363 4.480 0.004 0.000 0.261 177 M C 2.991 179.246 176.300 -0.074 0.000 1.064 177 M CA 1.837 57.138 55.300 0.002 0.000 1.102 177 M CB -0.265 32.394 32.600 0.097 0.000 1.369 177 M HN 0.470 nan 8.290 nan 0.000 0.408 178 S N -0.134 115.475 115.700 -0.151 0.000 2.387 178 S HA -0.053 4.419 4.470 0.004 0.000 0.226 178 S C 1.896 176.384 174.600 -0.188 0.000 1.026 178 S CA 0.564 58.654 58.200 -0.184 0.000 0.972 178 S CB -0.167 62.900 63.200 -0.221 0.000 0.814 178 S HN 0.264 nan 8.310 nan 0.000 0.477 179 K N 2.140 122.376 120.400 -0.274 0.000 2.097 179 K HA 0.224 4.547 4.320 0.004 0.000 0.205 179 K C 2.468 178.984 176.600 -0.140 0.000 1.050 179 K CA 1.278 57.410 56.287 -0.257 0.000 0.938 179 K CB -1.274 30.986 32.500 -0.400 0.000 0.718 179 K HN 0.509 nan 8.250 nan 0.000 0.442 180 A N 1.076 123.832 122.820 -0.107 0.000 1.883 180 A HA -0.104 4.219 4.320 0.004 0.000 0.217 180 A C 2.507 180.059 177.584 -0.053 0.000 1.186 180 A CA 2.189 54.190 52.037 -0.060 0.000 0.624 180 A CB -1.260 17.718 19.000 -0.035 0.000 0.822 180 A HN 0.370 nan 8.150 nan 0.000 0.444 181 G N -0.228 108.537 108.800 -0.058 0.000 2.475 181 G HA2 -0.215 3.748 3.960 0.004 0.000 0.220 181 G HA3 -0.215 3.748 3.960 0.004 0.000 0.220 181 G C 1.488 176.360 174.900 -0.046 0.000 1.125 181 G CA 1.166 46.234 45.100 -0.053 0.000 0.755 181 G HN 0.502 nan 8.290 nan 0.000 0.565 182 I N 0.385 120.924 120.570 -0.051 0.000 2.252 182 I HA -0.090 4.083 4.170 0.004 0.000 0.245 182 I C 2.595 178.699 176.117 -0.023 0.000 1.102 182 I CA 0.562 61.843 61.300 -0.031 0.000 1.385 182 I CB -0.137 37.837 38.000 -0.044 0.000 1.064 182 I HN 0.146 nan 8.210 nan 0.000 0.414 183 I N 0.388 120.938 120.570 -0.032 0.000 2.194 183 I HA -0.350 3.822 4.170 0.004 0.000 0.246 183 I C 2.586 178.694 176.117 -0.016 0.000 1.093 183 I CA 1.449 62.736 61.300 -0.022 0.000 1.355 183 I CB -0.317 37.669 38.000 -0.024 0.000 1.046 183 I HN 0.306 nan 8.210 nan 0.000 0.413 184 Q N 0.939 120.726 119.800 -0.021 0.000 2.187 184 Q HA -0.092 4.250 4.340 0.004 0.000 0.199 184 Q C 2.097 178.086 176.000 -0.017 0.000 0.957 184 Q CA 1.158 56.948 55.803 -0.022 0.000 0.857 184 Q CB -0.246 28.474 28.738 -0.031 0.000 0.929 184 Q HN 0.506 nan 8.270 nan 0.000 0.453 185 L N -0.258 120.959 121.223 -0.011 0.000 1.990 185 L HA -0.263 4.080 4.340 0.004 0.000 0.213 185 L C 1.888 178.771 176.870 0.022 0.000 1.072 185 L CA 2.044 56.892 54.840 0.014 0.000 0.755 185 L CB -0.485 41.600 42.059 0.043 0.000 0.889 185 L HN 0.270 nan 8.230 nan 0.000 0.432 186 S N -0.492 115.216 115.700 0.014 0.000 2.382 186 S HA -0.166 4.306 4.470 0.004 0.000 0.228 186 S C 1.848 176.453 174.600 0.008 0.000 1.027 186 S CA 1.110 59.318 58.200 0.013 0.000 0.991 186 S CB -0.259 62.946 63.200 0.008 0.000 0.823 186 S HN 0.453 nan 8.310 nan 0.000 0.469 187 R N 0.232 120.733 120.500 0.003 0.000 2.073 187 R HA 0.069 4.412 4.340 0.004 0.000 0.229 187 R C 2.268 178.568 176.300 0.000 0.000 1.120 187 R CA 1.120 57.220 56.100 -0.000 0.000 0.967 187 R CB -0.470 29.827 30.300 -0.004 0.000 0.862 187 R HN 0.331 nan 8.270 nan 0.000 0.436 188 I N 0.893 121.463 120.570 -0.001 0.000 2.439 188 I HA -0.172 4.001 4.170 0.004 0.000 0.251 188 I C 1.652 177.776 176.117 0.013 0.000 1.139 188 I CA 1.642 62.942 61.300 -0.000 0.000 1.438 188 I CB -0.132 37.861 38.000 -0.013 0.000 1.085 188 I HN 0.042 nan 8.210 nan 0.000 0.427 189 T N 0.823 115.391 114.554 0.023 0.000 2.737 189 T HA -0.108 4.245 4.350 0.004 0.000 0.265 189 T C 1.997 176.706 174.700 0.015 0.000 1.038 189 T CA 1.459 63.577 62.100 0.030 0.000 1.144 189 T CB -0.627 68.262 68.868 0.036 0.000 0.866 189 T HN 0.481 nan 8.240 nan 0.000 0.434 190 A N 1.415 124.240 122.820 0.009 0.000 1.940 190 A HA 0.123 4.445 4.320 0.004 0.000 0.219 190 A C 2.599 180.184 177.584 0.002 0.000 1.176 190 A CA 1.892 53.931 52.037 0.003 0.000 0.631 190 A CB -1.048 17.952 19.000 0.001 0.000 0.814 190 A HN 0.513 nan 8.150 nan 0.000 0.446 191 A N -0.221 122.601 122.820 0.003 0.000 1.855 191 A HA -0.142 4.180 4.320 0.004 0.000 0.215 191 A C 1.942 179.527 177.584 0.003 0.000 1.191 191 A CA 1.564 53.602 52.037 0.002 0.000 0.613 191 A CB -0.495 18.505 19.000 -0.000 0.000 0.829 191 A HN 0.602 nan 8.150 nan 0.000 0.442 192 E N -0.541 119.663 120.200 0.006 0.000 2.216 192 E HA 0.049 4.401 4.350 0.004 0.000 0.192 192 E C 1.347 177.951 176.600 0.007 0.000 0.988 192 E CA 0.607 57.011 56.400 0.008 0.000 0.834 192 E CB -0.050 29.658 29.700 0.013 0.000 0.772 192 E HN 0.575 nan 8.360 nan 0.000 0.479 193 L N -0.002 121.225 121.223 0.006 0.000 2.693 193 L HA 0.213 4.556 4.340 0.004 0.000 0.235 193 L C 2.248 179.118 176.870 -0.000 0.000 1.127 193 L CA -0.139 54.703 54.840 0.004 0.000 0.914 193 L CB 0.028 42.090 42.059 0.005 0.000 1.193 193 L HN -0.002 nan 8.230 nan 0.000 0.502 194 R N 1.210 121.709 120.500 -0.001 0.000 2.091 194 R HA -0.193 4.150 4.340 0.004 0.000 0.238 194 R C 2.455 178.752 176.300 -0.004 0.000 1.136 194 R CA 2.063 58.160 56.100 -0.004 0.000 0.959 194 R CB -0.062 30.236 30.300 -0.003 0.000 0.856 194 R HN 0.418 nan 8.270 nan 0.000 0.437 195 S N -0.866 114.833 115.700 -0.002 0.000 2.447 195 S HA -0.025 4.448 4.470 0.004 0.000 0.233 195 S C 1.557 176.156 174.600 -0.002 0.000 1.006 195 S CA 1.236 59.435 58.200 -0.002 0.000 0.957 195 S CB 0.179 63.379 63.200 -0.001 0.000 0.773 195 S HN 0.228 nan 8.310 nan 0.000 0.507 196 S N 0.655 116.354 115.700 -0.002 0.000 2.605 196 S HA 0.465 4.938 4.470 0.004 0.000 0.217 196 S C 1.324 175.922 174.600 -0.005 0.000 0.958 196 S CA 0.246 58.444 58.200 -0.002 0.000 0.919 196 S CB -0.073 63.126 63.200 -0.001 0.000 0.780 196 S HN 1.057 nan 8.310 nan 0.000 0.507 197 G N 1.705 110.501 108.800 -0.007 0.000 2.143 197 G HA2 -0.244 3.718 3.960 0.004 0.000 0.248 197 G HA3 -0.244 3.718 3.960 0.004 0.000 0.248 197 G C -0.015 174.877 174.900 -0.013 0.000 0.991 197 G CA -0.177 44.917 45.100 -0.010 0.000 0.689 197 G HN 0.525 nan 8.290 nan 0.000 0.522 198 I N 0.579 121.143 120.570 -0.011 0.000 2.359 198 I HA 0.451 4.624 4.170 0.004 0.000 0.294 198 I C 0.834 176.943 176.117 -0.014 0.000 0.987 198 I CA -0.732 60.560 61.300 -0.012 0.000 1.225 198 I CB 1.141 39.137 38.000 -0.007 0.000 1.366 198 I HN 0.019 nan 8.210 nan 0.000 0.466 199 R N 3.653 124.140 120.500 -0.021 0.000 2.604 199 R HA 0.637 4.979 4.340 0.004 0.000 0.287 199 R C -0.771 175.518 176.300 -0.019 0.000 0.970 199 R CA -0.654 55.432 56.100 -0.024 0.000 0.946 199 R CB 2.139 32.415 30.300 -0.040 0.000 1.127 199 R HN 0.538 nan 8.270 nan 0.000 0.473 200 S N 1.535 117.227 115.700 -0.013 0.000 2.575 200 S HA 0.465 4.937 4.470 0.004 0.000 0.278 200 S C -1.354 173.244 174.600 -0.005 0.000 1.139 200 S CA -0.820 57.376 58.200 -0.006 0.000 0.954 200 S CB 0.866 64.069 63.200 0.005 0.000 1.054 200 S HN 0.616 nan 8.310 nan 0.000 0.483 201 N N 1.643 120.341 118.700 -0.004 0.000 2.357 201 N HA 0.455 5.197 4.740 0.004 0.000 0.284 201 N C -1.421 174.094 175.510 0.008 0.000 1.236 201 N CA -0.612 52.441 53.050 0.004 0.000 0.774 201 N CB 2.207 40.697 38.487 0.006 0.000 1.534 201 N HN 0.517 nan 8.380 nan 0.000 0.478 202 T N 1.109 115.668 114.554 0.010 0.000 2.829 202 T HA 0.374 4.726 4.350 0.004 0.000 0.282 202 T C -0.146 174.562 174.700 0.013 0.000 0.990 202 T CA -0.455 61.649 62.100 0.007 0.000 1.028 202 T CB 1.209 70.076 68.868 -0.002 0.000 0.951 202 T HN 0.223 nan 8.240 nan 0.000 0.460 203 L N 3.693 124.923 121.223 0.012 0.000 2.295 203 L HA 0.596 4.939 4.340 0.004 0.000 0.285 203 L C -1.337 175.533 176.870 0.000 0.000 1.035 203 L CA -0.684 54.165 54.840 0.015 0.000 0.806 203 L CB 0.749 42.822 42.059 0.022 0.000 1.214 203 L HN 0.490 nan 8.230 nan 0.000 0.426 204 L N 8.216 129.436 121.223 -0.005 0.000 2.356 204 L HA 0.523 4.866 4.340 0.004 0.000 0.264 204 L C -2.112 174.737 176.870 -0.034 0.000 1.029 204 L CA -1.294 53.533 54.840 -0.022 0.000 0.897 204 L CB 0.911 42.956 42.059 -0.024 0.000 1.256 204 L HN 0.515 nan 8.230 nan 0.000 0.444 205 P HA 0.268 nan 4.420 nan 0.000 0.274 205 P C -0.205 177.018 177.300 -0.128 0.000 1.246 205 P CA -0.259 62.807 63.100 -0.056 0.000 0.795 205 P CB 2.063 33.747 31.700 -0.026 0.000 1.006 206 A N 1.286 123.981 122.820 -0.209 0.000 2.453 206 A HA 0.399 4.722 4.320 0.004 0.000 0.225 206 A C 0.003 177.213 177.584 -0.624 0.000 2.127 206 A CA 0.551 52.279 52.037 -0.515 0.000 0.864 206 A CB -0.504 18.134 19.000 -0.604 0.000 1.440 206 A HN 0.452 nan 8.150 nan 0.000 0.566 207 F N 0.431 120.378 119.950 -0.004 0.000 2.403 207 F HA 0.603 5.133 4.527 0.004 0.000 0.355 207 F C -0.481 175.312 175.800 -0.012 0.000 1.119 207 F CA -0.880 57.113 58.000 -0.011 0.000 1.007 207 F CB 1.707 40.692 39.000 -0.026 0.000 1.194 207 F HN -0.023 nan 8.300 nan 0.000 0.443 208 V N 1.591 121.586 119.914 0.136 0.000 2.656 208 V HA 0.228 4.351 4.120 0.004 0.000 0.307 208 V C -0.561 175.574 176.094 0.067 0.000 1.051 208 V CA -1.036 61.310 62.300 0.077 0.000 0.893 208 V CB 2.174 34.023 31.823 0.043 0.000 0.999 208 V HN 0.571 nan 8.190 nan 0.000 0.426 209 D N 3.783 124.211 120.400 0.047 0.000 2.429 209 D HA 0.292 4.934 4.640 0.004 0.000 0.253 209 D C 0.247 176.563 176.300 0.026 0.000 1.294 209 D CA 0.400 54.418 54.000 0.031 0.000 1.063 209 D CB 0.112 40.923 40.800 0.019 0.000 1.096 209 D HN 0.828 nan 8.370 nan 0.000 0.516 210 T N 0.469 115.040 114.554 0.027 0.000 2.896 210 T HA 0.475 4.827 4.350 0.004 0.000 0.297 210 T C -2.100 172.610 174.700 0.017 0.000 1.108 210 T CA -1.786 60.328 62.100 0.023 0.000 1.004 210 T CB 1.934 70.819 68.868 0.028 0.000 1.159 210 T HN -0.165 nan 8.240 nan 0.000 0.499 211 P HA -0.052 nan 4.420 nan 0.000 0.217 211 P C 1.786 179.090 177.300 0.007 0.000 1.150 211 P CA 0.866 63.971 63.100 0.009 0.000 0.832 211 P CB -0.048 31.657 31.700 0.010 0.000 0.787 212 M N -0.869 118.738 119.600 0.012 0.000 2.108 212 M HA -0.248 4.234 4.480 0.004 0.000 0.261 212 M C 2.104 178.398 176.300 -0.010 0.000 1.066 212 M CA 1.893 57.198 55.300 0.007 0.000 1.107 212 M CB -0.387 32.227 32.600 0.023 0.000 1.356 212 M HN -0.110 nan 8.290 nan 0.000 0.406 213 Q N -0.623 119.179 119.800 0.002 0.000 2.089 213 Q HA -0.184 4.158 4.340 0.004 0.000 0.195 213 Q C 2.160 178.159 176.000 -0.001 0.000 0.963 213 Q CA 1.382 57.186 55.803 0.002 0.000 0.834 213 Q CB -0.075 28.687 28.738 0.040 0.000 0.906 213 Q HN 0.535 nan 8.270 nan 0.000 0.452 214 Q N 0.152 119.954 119.800 0.003 0.000 2.152 214 Q HA -0.198 4.145 4.340 0.004 0.000 0.206 214 Q C 2.015 178.006 176.000 -0.015 0.000 0.985 214 Q CA 2.492 58.292 55.803 -0.005 0.000 0.863 214 Q CB -0.484 28.252 28.738 -0.003 0.000 0.904 214 Q HN 0.602 nan 8.270 nan 0.000 0.422 215 T N -1.045 113.499 114.554 -0.016 0.000 2.777 215 T HA -0.014 4.339 4.350 0.004 0.000 0.266 215 T C 1.706 176.385 174.700 -0.036 0.000 1.040 215 T CA 1.929 64.016 62.100 -0.023 0.000 1.141 215 T CB -0.645 68.211 68.868 -0.019 0.000 0.868 215 T HN 0.350 nan 8.240 nan 0.000 0.444 216 A N 0.922 123.715 122.820 -0.046 0.000 1.841 216 A HA 0.116 4.438 4.320 0.004 0.000 0.214 216 A C 2.515 180.069 177.584 -0.050 0.000 1.195 216 A CA 1.759 53.755 52.037 -0.068 0.000 0.611 216 A CB -0.601 18.336 19.000 -0.104 0.000 0.835 216 A HN 0.523 nan 8.150 nan 0.000 0.443 217 M N -0.252 119.330 119.600 -0.031 0.000 2.346 217 M HA -0.160 4.322 4.480 0.004 0.000 0.263 217 M C 2.057 178.335 176.300 -0.038 0.000 1.064 217 M CA 1.037 56.321 55.300 -0.027 0.000 1.083 217 M CB -0.438 32.150 32.600 -0.020 0.000 1.399 217 M HN 0.501 nan 8.290 nan 0.000 0.435 218 A N 0.258 123.057 122.820 -0.035 0.000 2.277 218 A HA -0.047 4.275 4.320 0.004 0.000 0.208 218 A C 0.845 178.408 177.584 -0.035 0.000 1.202 218 A CA 0.662 52.679 52.037 -0.034 0.000 0.762 218 A CB -0.480 18.503 19.000 -0.029 0.000 0.770 218 A HN 0.398 nan 8.150 nan 0.000 0.487 219 M N 0.401 119.978 119.600 -0.038 0.000 2.754 219 M HA 0.443 4.925 4.480 0.004 0.000 0.327 219 M C -0.304 175.976 176.300 -0.033 0.000 1.288 219 M CA -0.608 54.670 55.300 -0.036 0.000 1.324 219 M CB -1.534 31.041 32.600 -0.042 0.000 1.169 219 M HN 0.221 nan 8.290 nan 0.000 0.494 228 G N -0.710 108.064 108.800 -0.042 0.000 2.735 228 G HA2 0.774 4.736 3.960 0.004 0.000 0.301 228 G HA3 0.774 4.736 3.960 0.004 0.000 0.301 228 G C 1.139 175.980 174.900 -0.098 0.000 1.279 228 G CA 0.219 45.285 45.100 -0.057 0.000 1.019 228 G HN 0.917 nan 8.290 nan 0.000 0.497 229 A N 0.091 122.843 122.820 -0.114 0.000 1.852 229 A HA -0.157 4.165 4.320 0.004 0.000 0.217 229 A C 2.337 179.792 177.584 -0.215 0.000 1.215 229 A CA 2.385 54.312 52.037 -0.184 0.000 0.641 229 A CB -0.863 18.050 19.000 -0.145 0.000 0.838 229 A HN 0.717 nan 8.150 nan 0.000 0.450 230 R N -0.176 120.235 120.500 -0.148 0.000 2.133 230 R HA -0.213 4.129 4.340 0.004 0.000 0.245 230 R C 2.327 178.541 176.300 -0.143 0.000 1.137 230 R CA 2.655 58.675 56.100 -0.133 0.000 0.947 230 R CB -0.436 29.811 30.300 -0.088 0.000 0.865 230 R HN 0.640 nan 8.270 nan 0.000 0.437 231 S N 0.207 115.836 115.700 -0.117 0.000 2.395 231 S HA -0.040 4.433 4.470 0.004 0.000 0.225 231 S C 2.116 176.646 174.600 -0.117 0.000 1.027 231 S CA 0.905 59.048 58.200 -0.095 0.000 0.965 231 S CB -0.147 63.017 63.200 -0.060 0.000 0.812 231 S HN 0.268 nan 8.310 nan 0.000 0.482 232 M N 1.336 120.846 119.600 -0.149 0.000 2.080 232 M HA -0.049 4.434 4.480 0.004 0.000 0.260 232 M C 2.219 178.365 176.300 -0.256 0.000 1.068 232 M CA 1.466 56.666 55.300 -0.167 0.000 1.109 232 M CB -0.880 31.609 32.600 -0.186 0.000 1.342 232 M HN 0.319 nan 8.290 nan 0.000 0.405 233 I N 0.177 120.499 120.570 -0.413 0.000 2.127 233 I HA -0.272 3.901 4.170 0.004 0.000 0.241 233 I C 2.712 178.706 176.117 -0.204 0.000 1.075 233 I CA 1.376 62.415 61.300 -0.436 0.000 1.334 233 I CB -0.681 37.057 38.000 -0.437 0.000 1.040 233 I HN 0.247 nan 8.210 nan 0.000 0.405 234 A N 0.589 123.308 122.820 -0.169 0.000 1.940 234 A HA -0.254 4.068 4.320 0.004 0.000 0.219 234 A C 2.465 179.956 177.584 -0.155 0.000 1.176 234 A CA 1.930 53.888 52.037 -0.132 0.000 0.631 234 A CB -0.620 18.323 19.000 -0.096 0.000 0.814 234 A HN 0.387 nan 8.150 nan 0.000 0.446 235 R N -1.189 119.229 120.500 -0.137 0.000 2.066 235 R HA 0.015 4.358 4.340 0.004 0.000 0.224 235 R C 1.798 177.938 176.300 -0.267 0.000 1.122 235 R CA 0.935 56.967 56.100 -0.114 0.000 0.974 235 R CB -0.216 30.076 30.300 -0.015 0.000 0.871 235 R HN 0.375 nan 8.270 nan 0.000 0.435 236 L N 0.792 121.881 121.223 -0.223 0.000 2.044 236 L HA -0.050 4.293 4.340 0.004 0.000 0.205 236 L C 2.251 178.781 176.870 -0.566 0.000 1.075 236 L CA 1.819 56.462 54.840 -0.327 0.000 0.747 236 L CB -1.017 41.074 42.059 0.053 0.000 0.903 236 L HN 0.351 nan 8.230 nan 0.000 0.435 237 Q N -2.020 117.614 119.800 -0.276 0.000 2.317 237 Q HA 0.187 4.530 4.340 0.004 0.000 0.220 237 Q C 1.328 177.194 176.000 -0.224 0.000 0.873 237 Q CA 0.724 56.418 55.803 -0.181 0.000 0.936 237 Q CB 0.702 29.496 28.738 0.094 0.000 1.105 237 Q HN 0.472 nan 8.270 nan 0.000 0.520 238 G N 1.549 110.192 108.800 -0.261 0.000 2.420 238 G HA2 -0.324 3.639 3.960 0.004 0.000 0.221 238 G HA3 -0.324 3.639 3.960 0.004 0.000 0.221 238 G C 0.160 174.993 174.900 -0.111 0.000 1.117 238 G CA 0.211 45.194 45.100 -0.194 0.000 0.657 238 G HN 0.498 nan 8.290 nan 0.000 0.512 239 R N -1.658 118.795 120.500 -0.078 0.000 2.752 239 R HA 0.690 5.032 4.340 0.004 0.000 0.277 239 R C -0.544 175.746 176.300 -0.016 0.000 1.024 239 R CA -0.731 55.339 56.100 -0.051 0.000 0.866 239 R CB 0.446 30.722 30.300 -0.039 0.000 1.278 239 R HN 0.487 nan 8.270 nan 0.000 0.473 240 M N 1.799 121.394 119.600 -0.009 0.000 2.228 240 M HA 0.406 4.889 4.480 0.004 0.000 0.351 240 M C -0.341 175.977 176.300 0.029 0.000 1.233 240 M CA 0.315 55.633 55.300 0.030 0.000 1.129 240 M CB 1.236 33.844 32.600 0.014 0.000 1.604 240 M HN 0.743 nan 8.290 nan 0.000 0.457 241 A N 4.197 127.046 122.820 0.049 0.000 2.340 241 A HA 0.714 5.036 4.320 0.004 0.000 0.268 241 A C -0.117 177.482 177.584 0.025 0.000 1.100 241 A CA -0.333 51.721 52.037 0.028 0.000 0.803 241 A CB -0.019 18.997 19.000 0.026 0.000 1.043 241 A HN 1.053 nan 8.150 nan 0.000 0.488 242 A N 2.914 125.743 122.820 0.015 0.000 2.322 242 A HA 0.602 4.925 4.320 0.004 0.000 0.269 242 A C -1.579 176.014 177.584 0.015 0.000 1.094 242 A CA -1.400 50.645 52.037 0.013 0.000 0.807 242 A CB -0.085 18.920 19.000 0.008 0.000 1.047 242 A HN 0.564 nan 8.150 nan 0.000 0.487 243 P HA -0.120 nan 4.420 nan 0.000 0.218 243 P C 0.799 178.108 177.300 0.014 0.000 1.148 243 P CA 1.323 64.433 63.100 0.017 0.000 0.822 243 P CB 0.236 31.946 31.700 0.017 0.000 0.784 244 E N -0.032 120.175 120.200 0.012 0.000 2.077 244 E HA -0.185 4.168 4.350 0.004 0.000 0.193 244 E C 1.951 178.557 176.600 0.010 0.000 0.989 244 E CA 1.161 57.567 56.400 0.010 0.000 0.800 244 E CB -0.656 29.049 29.700 0.007 0.000 0.746 244 E HN 0.404 nan 8.360 nan 0.000 0.452 245 E N -0.196 120.009 120.200 0.008 0.000 2.085 245 E HA -0.208 4.144 4.350 0.004 0.000 0.194 245 E C 1.907 178.513 176.600 0.010 0.000 0.994 245 E CA 1.114 57.517 56.400 0.005 0.000 0.801 245 E CB -0.092 29.610 29.700 0.002 0.000 0.743 245 E HN 0.208 nan 8.360 nan 0.000 0.453 246 M N 0.270 119.878 119.600 0.013 0.000 2.159 246 M HA -0.107 4.376 4.480 0.004 0.000 0.263 246 M C 2.414 178.730 176.300 0.025 0.000 1.063 246 M CA 1.258 56.569 55.300 0.017 0.000 1.110 246 M CB -1.173 31.437 32.600 0.017 0.000 1.374 246 M HN 0.118 nan 8.290 nan 0.000 0.411 247 A N 0.091 122.925 122.820 0.022 0.000 1.908 247 A HA -0.044 4.279 4.320 0.004 0.000 0.218 247 A C 2.412 180.017 177.584 0.034 0.000 1.181 247 A CA 1.993 54.044 52.037 0.024 0.000 0.627 247 A CB -1.451 17.560 19.000 0.017 0.000 0.818 247 A HN 0.524 nan 8.150 nan 0.000 0.445 248 G N -0.389 108.432 108.800 0.034 0.000 2.471 248 G HA2 -0.074 3.889 3.960 0.004 0.000 0.219 248 G HA3 -0.074 3.889 3.960 0.004 0.000 0.219 248 G C 1.426 176.377 174.900 0.084 0.000 1.125 248 G CA 1.022 46.150 45.100 0.046 0.000 0.775 248 G HN 0.518 nan 8.290 nan 0.000 0.548 249 I N 0.112 120.729 120.570 0.077 0.000 2.277 249 I HA -0.075 4.098 4.170 0.004 0.000 0.243 249 I C 2.679 178.897 176.117 0.168 0.000 1.094 249 I CA 0.175 61.552 61.300 0.128 0.000 1.393 249 I CB -0.397 37.648 38.000 0.075 0.000 1.078 249 I HN -0.025 nan 8.210 nan 0.000 0.417 250 V N 0.888 120.857 119.914 0.092 0.000 2.231 250 V HA -0.296 3.826 4.120 0.004 0.000 0.248 250 V C 2.537 178.661 176.094 0.050 0.000 1.054 250 V CA 1.966 64.301 62.300 0.059 0.000 1.015 250 V CB -0.607 31.236 31.823 0.034 0.000 0.638 250 V HN 0.236 nan 8.190 nan 0.000 0.444 251 V N -0.431 119.516 119.914 0.055 0.000 2.282 251 V HA -0.320 3.803 4.120 0.004 0.000 0.249 251 V C 2.171 178.296 176.094 0.051 0.000 1.057 251 V CA 2.706 65.030 62.300 0.039 0.000 1.032 251 V CB -0.776 31.071 31.823 0.040 0.000 0.645 251 V HN 0.627 nan 8.190 nan 0.000 0.447 252 F N 0.382 120.326 119.950 -0.011 0.000 2.095 252 F HA -0.219 4.311 4.527 0.004 0.000 0.298 252 F C 2.055 177.850 175.800 -0.008 0.000 1.104 252 F CA 1.863 59.857 58.000 -0.009 0.000 1.232 252 F CB -0.421 38.575 39.000 -0.006 0.000 0.987 252 F HN 0.050 nan 8.300 nan 0.000 0.475 253 L N -0.059 121.052 121.223 -0.188 0.000 2.191 253 L HA -0.220 4.122 4.340 0.004 0.000 0.212 253 L C 2.343 179.073 176.870 -0.233 0.000 1.103 253 L CA 0.983 55.665 54.840 -0.263 0.000 0.769 253 L CB -0.596 41.450 42.059 -0.023 0.000 0.908 253 L HN 0.287 nan 8.230 nan 0.000 0.438 254 L N -0.945 120.186 121.223 -0.153 0.000 2.418 254 L HA 0.007 4.349 4.340 0.004 0.000 0.218 254 L C 1.476 178.262 176.870 -0.140 0.000 1.125 254 L CA -0.155 54.615 54.840 -0.116 0.000 0.835 254 L CB -0.161 41.858 42.059 -0.066 0.000 0.953 254 L HN 0.289 nan 8.230 nan 0.000 0.454 255 S N -1.883 113.698 115.700 -0.197 0.000 2.652 255 S HA 0.105 4.577 4.470 0.004 0.000 0.270 255 S C 0.623 175.110 174.600 -0.188 0.000 1.243 255 S CA -0.789 57.312 58.200 -0.164 0.000 0.999 255 S CB 1.210 64.329 63.200 -0.134 0.000 0.973 255 S HN 0.033 nan 8.310 nan 0.000 0.544 256 D N 0.575 120.906 120.400 -0.116 0.000 2.350 256 D HA -0.041 4.601 4.640 0.004 0.000 0.216 256 D C 0.838 177.083 176.300 -0.092 0.000 0.968 256 D CA 0.765 54.710 54.000 -0.093 0.000 0.894 256 D CB -0.335 40.434 40.800 -0.053 0.000 0.909 256 D HN 0.561 nan 8.370 nan 0.000 0.520 257 D N 0.232 120.570 120.400 -0.102 0.000 2.218 257 D HA -0.072 4.571 4.640 0.004 0.000 0.204 257 D C 1.379 177.589 176.300 -0.151 0.000 0.976 257 D CA 0.691 54.663 54.000 -0.047 0.000 0.853 257 D CB -0.058 40.802 40.800 0.100 0.000 0.939 257 D HN 0.142 nan 8.370 nan 0.000 0.481 258 A N 0.185 122.757 122.820 -0.414 0.000 2.462 258 A HA 0.144 4.467 4.320 0.004 0.000 0.261 258 A C 1.880 179.346 177.584 -0.196 0.000 1.323 258 A CA 0.403 52.176 52.037 -0.440 0.000 0.913 258 A CB -0.359 18.178 19.000 -0.772 0.000 1.028 258 A HN 0.136 nan 8.150 nan 0.000 0.511 259 S N -0.653 114.974 115.700 -0.121 0.000 2.419 259 S HA -0.077 4.395 4.470 0.004 0.000 0.233 259 S C 1.375 175.948 174.600 -0.045 0.000 1.016 259 S CA 1.048 59.204 58.200 -0.074 0.000 0.974 259 S CB -0.284 62.886 63.200 -0.049 0.000 0.786 259 S HN 0.372 nan 8.310 nan 0.000 0.492 260 M N 1.118 120.701 119.600 -0.028 0.000 2.475 260 M HA 0.472 4.955 4.480 0.004 0.000 0.261 260 M C -0.483 175.815 176.300 -0.002 0.000 1.177 260 M CA 0.096 55.391 55.300 -0.009 0.000 0.979 260 M CB -0.309 32.295 32.600 0.007 0.000 1.482 260 M HN 0.317 nan 8.290 nan 0.000 0.484 261 I N -0.035 120.523 120.570 -0.020 0.000 2.354 261 I HA 0.295 4.467 4.170 0.004 0.000 0.286 261 I C 0.025 176.128 176.117 -0.022 0.000 1.007 261 I CA -0.218 61.078 61.300 -0.007 0.000 1.167 261 I CB 1.580 39.583 38.000 0.005 0.000 1.320 261 I HN -0.096 nan 8.210 nan 0.000 0.458 262 T N 3.391 117.940 114.554 -0.007 0.000 2.932 262 T HA 0.516 4.868 4.350 0.004 0.000 0.318 262 T C 0.443 175.143 174.700 -0.000 0.000 1.265 262 T CA 0.332 62.426 62.100 -0.010 0.000 1.036 262 T CB 1.518 70.378 68.868 -0.014 0.000 1.209 262 T HN 0.932 nan 8.240 nan 0.000 0.484 263 G N 2.471 111.271 108.800 0.000 0.000 2.168 263 G HA2 -0.238 3.724 3.960 0.004 0.000 0.257 263 G HA3 -0.238 3.724 3.960 0.004 0.000 0.257 263 G C 0.290 175.194 174.900 0.007 0.000 0.997 263 G CA 1.065 46.166 45.100 0.003 0.000 0.708 263 G HN 1.410 nan 8.290 nan 0.000 0.520 264 T N -2.356 112.205 114.554 0.011 0.000 2.934 264 T HA 0.654 5.006 4.350 0.004 0.000 0.283 264 T C 0.064 174.774 174.700 0.017 0.000 1.005 264 T CA 0.246 62.357 62.100 0.018 0.000 1.041 264 T CB 2.152 71.038 68.868 0.030 0.000 1.042 264 T HN 0.282 nan 8.240 nan 0.000 0.505 265 T N 2.868 117.432 114.554 0.017 0.000 2.801 265 T HA 0.334 4.687 4.350 0.004 0.000 0.306 265 T C -0.323 174.390 174.700 0.021 0.000 1.020 265 T CA -0.415 61.693 62.100 0.014 0.000 0.948 265 T CB 0.973 69.845 68.868 0.006 0.000 0.962 265 T HN 0.696 nan 8.240 nan 0.000 0.465 266 Q N 4.184 124.001 119.800 0.028 0.000 2.294 266 Q HA 0.295 4.638 4.340 0.004 0.000 0.257 266 Q C -0.672 175.340 176.000 0.021 0.000 0.955 266 Q CA -0.356 55.469 55.803 0.037 0.000 0.936 266 Q CB 0.224 28.998 28.738 0.060 0.000 1.188 266 Q HN 0.499 nan 8.270 nan 0.000 0.420 267 I N 3.693 124.273 120.570 0.017 0.000 2.304 267 I HA 0.406 4.578 4.170 0.004 0.000 0.291 267 I C -0.320 175.799 176.117 0.003 0.000 1.018 267 I CA -0.459 60.845 61.300 0.006 0.000 1.260 267 I CB 0.688 38.695 38.000 0.012 0.000 1.390 267 I HN 0.752 nan 8.210 nan 0.000 0.475 268 A N 5.806 128.621 122.820 -0.009 0.000 3.165 268 A HA 0.381 4.704 4.320 0.004 0.000 0.331 268 A C 0.367 177.934 177.584 -0.028 0.000 1.034 268 A CA -0.503 51.526 52.037 -0.012 0.000 0.906 268 A CB -0.328 18.668 19.000 -0.007 0.000 1.054 268 A HN 0.699 nan 8.150 nan 0.000 0.484 269 D N -0.022 120.362 120.400 -0.025 0.000 2.479 269 D HA 0.177 4.820 4.640 0.004 0.000 0.218 269 D C 0.986 177.270 176.300 -0.027 0.000 1.177 269 D CA 0.433 54.404 54.000 -0.047 0.000 0.830 269 D CB -0.250 40.521 40.800 -0.049 0.000 1.014 269 D HN 0.918 nan 8.370 nan 0.000 0.503 270 G N 0.528 109.318 108.800 -0.016 0.000 2.233 270 G HA2 -0.150 3.813 3.960 0.004 0.000 0.270 270 G HA3 -0.150 3.813 3.960 0.004 0.000 0.270 270 G C 1.201 176.085 174.900 -0.025 0.000 1.011 270 G CA 0.735 45.817 45.100 -0.030 0.000 0.762 270 G HN 1.421 nan 8.290 nan 0.000 0.511 271 G N -2.952 105.888 108.800 0.066 0.000 2.195 271 G HA2 -0.169 3.794 3.960 0.004 0.000 0.224 271 G HA3 -0.169 3.794 3.960 0.004 0.000 0.224 271 G C 1.383 176.510 174.900 0.378 0.000 0.990 271 G CA 1.268 46.514 45.100 0.245 0.000 0.639 271 G HN 1.421 nan 8.290 nan 0.000 0.514 272 T N 1.347 115.995 114.554 0.157 0.000 2.565 272 T HA -0.265 4.088 4.350 0.004 0.000 0.265 272 T C 2.363 177.290 174.700 0.379 0.000 1.082 272 T CA 2.309 64.528 62.100 0.198 0.000 1.173 272 T CB -0.346 68.571 68.868 0.081 0.000 0.864 272 T HN 1.206 nan 8.240 nan 0.000 0.425 273 I N -0.724 119.978 120.570 0.221 0.000 3.684 273 I HA 0.465 4.638 4.170 0.004 0.000 0.304 273 I C 2.251 178.450 176.117 0.136 0.000 1.278 273 I CA 0.297 61.694 61.300 0.161 0.000 1.272 273 I CB -0.299 37.754 38.000 0.087 0.000 1.029 273 I HN 0.119 nan 8.210 nan 0.000 0.458 274 A N 1.362 124.295 122.820 0.187 0.000 2.016 274 A HA 0.580 4.902 4.320 0.004 0.000 0.217 274 A C 1.363 178.933 177.584 -0.024 0.000 1.162 274 A CA 0.930 53.027 52.037 0.099 0.000 0.662 274 A CB -0.301 18.784 19.000 0.141 0.000 0.812 274 A HN 0.615 nan 8.150 nan 0.000 0.450 275 A N -1.283 121.470 122.820 -0.111 0.000 2.527 275 A HA 0.677 5.000 4.320 0.004 0.000 0.293 275 A C -0.876 176.424 177.584 -0.472 0.000 1.117 275 A CA -0.604 51.116 52.037 -0.529 0.000 0.723 275 A CB 0.677 18.896 19.000 -1.301 0.000 1.313 275 A HN 0.203 nan 8.150 nan 0.000 0.411 276 L N 1.526 122.501 121.223 -0.413 0.000 2.282 276 L HA 0.255 4.598 4.340 0.004 0.000 0.287 276 L C -0.744 175.973 176.870 -0.256 0.000 1.075 276 L CA -0.049 54.663 54.840 -0.213 0.000 0.839 276 L CB -0.052 41.936 42.059 -0.119 0.000 1.219 276 L HN 0.774 nan 8.230 nan 0.000 0.434 277 W N 0.000 121.313 121.300 0.021 0.000 2.388 277 W HA 0.000 4.663 4.660 0.004 0.000 0.303 277 W CA 0.000 57.357 57.345 0.021 0.000 1.226 277 W CB 0.000 29.477 29.460 0.029 0.000 1.126 277 W HN 0.000 nan 8.180 nan 0.000 0.535