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 2ztu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXLLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 0.640 121.854 121.223 -0.014 0.000 3.202 2 L HA 0.307 4.647 4.340 0.001 0.000 0.278 2 L C 0.262 177.114 176.870 -0.029 0.000 1.268 2 L CA -0.334 54.493 54.840 -0.022 0.000 1.034 2 L CB 0.300 42.358 42.059 -0.002 0.000 1.407 2 L HN 0.597 nan 8.230 nan 0.000 0.581 3 K N 1.019 121.401 120.400 -0.029 0.000 2.550 3 K HA 0.138 4.459 4.320 0.001 0.000 0.280 3 K C 1.303 177.879 176.600 -0.039 0.000 0.987 3 K CA 0.989 57.260 56.287 -0.026 0.000 1.048 3 K CB 0.319 32.806 32.500 -0.022 0.000 0.879 3 K HN 0.367 nan 8.250 nan 0.000 0.491 4 G N 2.199 110.981 108.800 -0.029 0.000 2.184 4 G HA2 -0.311 3.650 3.960 0.001 0.000 0.264 4 G HA3 -0.311 3.650 3.960 0.001 0.000 0.264 4 G C -0.153 174.725 174.900 -0.036 0.000 0.975 4 G CA 0.236 45.315 45.100 -0.035 0.000 0.642 4 G HN 0.540 nan 8.290 nan 0.000 0.536 5 K N -0.119 120.263 120.400 -0.030 0.000 2.110 5 K HA 0.648 4.968 4.320 0.001 0.000 0.263 5 K C -0.307 176.297 176.600 0.005 0.000 0.975 5 K CA -0.734 55.546 56.287 -0.011 0.000 0.895 5 K CB 2.551 35.050 32.500 -0.001 0.000 1.060 5 K HN 0.016 nan 8.250 nan 0.000 0.448 6 V N 1.914 121.837 119.914 0.016 0.000 2.448 6 V HA 0.517 4.637 4.120 0.001 0.000 0.295 6 V C -0.590 175.513 176.094 0.015 0.000 1.025 6 V CA -0.779 61.525 62.300 0.007 0.000 0.859 6 V CB 1.386 33.204 31.823 -0.008 0.000 0.988 6 V HN 0.901 nan 8.190 nan 0.000 0.431 7 A N 4.691 127.516 122.820 0.008 0.000 2.355 7 A HA 0.879 5.200 4.320 0.001 0.000 0.317 7 A C -0.942 176.640 177.584 -0.003 0.000 1.094 7 A CA -0.568 51.473 52.037 0.007 0.000 0.764 7 A CB 1.767 20.772 19.000 0.009 0.000 1.230 7 A HN 0.626 nan 8.150 nan 0.000 0.448 8 V N 2.771 122.680 119.914 -0.009 0.000 2.417 8 V HA 0.469 4.590 4.120 0.001 0.000 0.291 8 V C -0.548 175.538 176.094 -0.014 0.000 1.024 8 V CA -0.415 61.875 62.300 -0.017 0.000 0.861 8 V CB 1.522 33.328 31.823 -0.028 0.000 0.985 8 V HN 0.641 nan 8.190 nan 0.000 0.436 9 V N 4.163 124.070 119.914 -0.011 0.000 2.376 9 V HA 0.394 4.515 4.120 0.001 0.000 0.287 9 V C 0.443 176.526 176.094 -0.018 0.000 1.015 9 V CA -0.603 61.691 62.300 -0.010 0.000 0.834 9 V CB 1.945 33.769 31.823 0.001 0.000 1.001 9 V HN 0.996 nan 8.190 nan 0.000 0.428 10 T N 0.907 115.444 114.554 -0.029 0.000 2.913 10 T HA 0.495 4.846 4.350 0.001 0.000 0.297 10 T C 1.087 175.762 174.700 -0.042 0.000 1.029 10 T CA 0.427 62.498 62.100 -0.049 0.000 1.104 10 T CB 1.259 70.095 68.868 -0.053 0.000 0.964 10 T HN 1.964 nan 8.240 nan 0.000 0.532 11 G N 2.010 110.770 108.800 -0.066 0.000 2.323 11 G HA2 -0.259 3.701 3.960 0.001 0.000 0.292 11 G HA3 -0.259 3.701 3.960 0.001 0.000 0.292 11 G C 0.513 175.408 174.900 -0.009 0.000 1.040 11 G CA 0.282 45.352 45.100 -0.050 0.000 0.942 11 G HN 1.597 nan 8.290 nan 0.000 0.506 12 S N -1.391 114.312 115.700 0.005 0.000 2.597 12 S HA 0.194 4.664 4.470 0.001 0.000 0.224 12 S C 1.837 176.458 174.600 0.034 0.000 0.955 12 S CA 0.905 59.119 58.200 0.023 0.000 0.933 12 S CB 0.299 63.515 63.200 0.026 0.000 0.788 12 S HN 1.089 nan 8.310 nan 0.000 0.488 13 T N -0.269 114.306 114.554 0.035 0.000 3.148 13 T HA 0.284 4.634 4.350 0.001 0.000 0.253 13 T C 0.728 175.442 174.700 0.023 0.000 1.134 13 T CA 0.425 62.542 62.100 0.028 0.000 1.051 13 T CB -0.494 68.396 68.868 0.036 0.000 0.959 13 T HN 0.653 nan 8.240 nan 0.000 0.525 14 S N -1.759 113.958 115.700 0.028 0.000 2.656 14 S HA 0.618 5.088 4.470 0.001 0.000 0.265 14 S C 0.604 175.225 174.600 0.035 0.000 1.132 14 S CA -0.449 57.770 58.200 0.031 0.000 0.819 14 S CB 0.883 64.104 63.200 0.036 0.000 1.119 14 S HN 1.176 nan 8.310 nan 0.000 0.476 15 G N 1.281 110.103 108.800 0.037 0.000 2.661 15 G HA2 -0.313 3.647 3.960 0.001 0.000 0.327 15 G HA3 -0.313 3.647 3.960 0.001 0.000 0.327 15 G C 0.832 175.759 174.900 0.045 0.000 1.320 15 G CA 0.745 45.872 45.100 0.044 0.000 0.997 15 G HN 1.336 nan 8.290 nan 0.000 0.543 16 I N 1.553 122.154 120.570 0.053 0.000 2.208 16 I HA -0.120 4.051 4.170 0.001 0.000 0.245 16 I C 3.127 179.266 176.117 0.036 0.000 1.097 16 I CA 1.908 63.237 61.300 0.049 0.000 1.363 16 I CB -0.827 37.206 38.000 0.055 0.000 1.051 16 I HN 0.614 nan 8.210 nan 0.000 0.413 17 G N 1.008 109.827 108.800 0.032 0.000 2.418 17 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 17 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 17 G C 1.641 176.555 174.900 0.023 0.000 1.158 17 G CA 0.631 45.744 45.100 0.022 0.000 0.771 17 G HN 0.263 nan 8.290 nan 0.000 0.545 18 L N 1.623 122.862 121.223 0.027 0.000 2.093 18 L HA 0.183 4.524 4.340 0.001 0.000 0.208 18 L C 2.748 179.633 176.870 0.026 0.000 1.085 18 L CA 2.202 57.058 54.840 0.027 0.000 0.755 18 L CB -0.982 41.094 42.059 0.028 0.000 0.904 18 L HN 0.155 nan 8.230 nan 0.000 0.435 19 G N -0.357 108.460 108.800 0.028 0.000 2.422 19 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 19 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 19 G C 1.625 176.537 174.900 0.020 0.000 1.146 19 G CA 1.125 46.242 45.100 0.028 0.000 0.769 19 G HN 0.474 nan 8.290 nan 0.000 0.547 20 I N 0.974 121.555 120.570 0.019 0.000 2.406 20 I HA -0.041 4.130 4.170 0.001 0.000 0.249 20 I C 3.228 179.346 176.117 0.001 0.000 1.122 20 I CA 0.740 62.047 61.300 0.012 0.000 1.431 20 I CB -0.135 37.873 38.000 0.013 0.000 1.087 20 I HN 0.234 nan 8.210 nan 0.000 0.424 21 A N 0.567 123.390 122.820 0.004 0.000 1.902 21 A HA -0.182 4.138 4.320 0.001 0.000 0.217 21 A C 2.373 179.944 177.584 -0.021 0.000 1.181 21 A CA 2.348 54.385 52.037 -0.001 0.000 0.623 21 A CB -1.018 17.990 19.000 0.015 0.000 0.818 21 A HN 0.346 nan 8.150 nan 0.000 0.443 22 T N 0.392 114.938 114.554 -0.013 0.000 2.674 22 T HA -0.051 4.299 4.350 0.001 0.000 0.265 22 T C 2.259 176.890 174.700 -0.116 0.000 1.039 22 T CA 1.752 63.829 62.100 -0.037 0.000 1.150 22 T CB -0.538 68.340 68.868 0.018 0.000 0.864 22 T HN 0.603 nan 8.240 nan 0.000 0.427 23 A N 1.096 123.880 122.820 -0.060 0.000 1.940 23 A HA -0.021 4.299 4.320 0.001 0.000 0.219 23 A C 2.289 179.823 177.584 -0.084 0.000 1.176 23 A CA 1.308 53.309 52.037 -0.061 0.000 0.631 23 A CB -0.862 18.131 19.000 -0.012 0.000 0.814 23 A HN 0.496 nan 8.150 nan 0.000 0.446 24 L N -1.174 120.009 121.223 -0.067 0.000 2.217 24 L HA -0.101 4.239 4.340 0.001 0.000 0.211 24 L C 2.992 179.805 176.870 -0.095 0.000 1.107 24 L CA 0.754 55.560 54.840 -0.055 0.000 0.783 24 L CB -0.410 41.633 42.059 -0.025 0.000 0.919 24 L HN 0.439 nan 8.230 nan 0.000 0.442 25 A N 0.129 122.852 122.820 -0.161 0.000 1.929 25 A HA -0.055 4.265 4.320 0.001 0.000 0.216 25 A C 2.435 179.796 177.584 -0.371 0.000 1.176 25 A CA 1.304 53.214 52.037 -0.212 0.000 0.628 25 A CB -0.552 18.325 19.000 -0.206 0.000 0.816 25 A HN 0.344 nan 8.150 nan 0.000 0.444 26 A N -1.357 121.119 122.820 -0.574 0.000 2.225 26 A HA -0.062 4.259 4.320 0.001 0.000 0.215 26 A C 1.740 179.253 177.584 -0.119 0.000 1.164 26 A CA 1.190 52.967 52.037 -0.433 0.000 0.710 26 A CB -0.202 18.624 19.000 -0.290 0.000 0.780 26 A HN 0.445 nan 8.150 nan 0.000 0.473 27 Q N -1.683 118.058 119.800 -0.098 0.000 2.247 27 Q HA 0.224 4.565 4.340 0.001 0.000 0.204 27 Q C 1.095 177.082 176.000 -0.020 0.000 0.872 27 Q CA 0.665 56.448 55.803 -0.035 0.000 0.951 27 Q CB 0.510 29.234 28.738 -0.022 0.000 1.099 27 Q HN 0.922 nan 8.270 nan 0.000 0.501 28 G N 0.672 109.459 108.800 -0.023 0.000 2.175 28 G HA2 -0.266 3.694 3.960 0.001 0.000 0.244 28 G HA3 -0.266 3.694 3.960 0.001 0.000 0.244 28 G C 0.332 175.229 174.900 -0.005 0.000 0.982 28 G CA 0.131 45.230 45.100 -0.001 0.000 0.641 28 G HN 0.537 nan 8.290 nan 0.000 0.527 29 A N 0.138 122.949 122.820 -0.015 0.000 2.354 29 A HA 0.587 4.908 4.320 0.001 0.000 0.269 29 A C 0.247 177.830 177.584 -0.001 0.000 1.109 29 A CA -0.089 51.943 52.037 -0.007 0.000 0.800 29 A CB 0.470 19.467 19.000 -0.005 0.000 1.045 29 A HN 0.221 nan 8.150 nan 0.000 0.489 30 D N 0.682 121.084 120.400 0.003 0.000 2.339 30 D HA 0.425 5.065 4.640 0.001 0.000 0.245 30 D C -0.018 176.286 176.300 0.008 0.000 1.115 30 D CA 0.487 54.492 54.000 0.009 0.000 0.917 30 D CB 0.853 41.656 40.800 0.005 0.000 1.192 30 D HN 0.227 nan 8.370 nan 0.000 0.428 31 I N 0.912 121.491 120.570 0.015 0.000 2.730 31 I HA 0.282 4.453 4.170 0.001 0.000 0.298 31 I C -0.326 175.803 176.117 0.020 0.000 1.089 31 I CA -0.879 60.430 61.300 0.015 0.000 1.041 31 I CB 1.881 39.894 38.000 0.021 0.000 1.235 31 I HN -0.014 nan 8.210 nan 0.000 0.423 32 V N 5.943 125.865 119.914 0.013 0.000 2.349 32 V HA 0.417 4.538 4.120 0.001 0.000 0.284 32 V C 0.191 176.299 176.094 0.023 0.000 1.014 32 V CA -0.487 61.819 62.300 0.011 0.000 0.826 32 V CB 1.749 33.561 31.823 -0.019 0.000 1.009 32 V HN 0.450 nan 8.190 nan 0.000 0.431 33 L N 4.071 125.338 121.223 0.073 0.000 2.421 33 L HA 0.605 4.946 4.340 0.001 0.000 0.263 33 L C 0.064 176.999 176.870 0.109 0.000 1.122 33 L CA -0.129 54.782 54.840 0.118 0.000 0.804 33 L CB 1.259 43.434 42.059 0.192 0.000 1.150 33 L HN 0.757 nan 8.230 nan 0.000 0.457 34 N N -0.090 118.668 118.700 0.097 0.000 2.598 34 N HA 0.728 5.468 4.740 0.001 0.000 0.263 34 N C -0.886 174.628 175.510 0.007 0.000 1.254 34 N CA 0.295 53.338 53.050 -0.012 0.000 0.863 34 N CB 2.164 40.583 38.487 -0.112 0.000 1.586 34 N HN 0.892 nan 8.380 nan 0.000 0.491 35 G N 0.083 108.815 108.800 -0.114 0.000 2.353 35 G HA2 0.121 4.081 3.960 0.001 0.000 0.424 35 G HA3 0.121 4.081 3.960 0.001 0.000 0.424 35 G C -1.580 173.220 174.900 -0.167 0.000 1.320 35 G CA -0.842 44.094 45.100 -0.273 0.000 0.995 35 G HN 0.418 nan 8.290 nan 0.000 0.580 36 F N 0.135 120.161 119.950 0.126 0.000 2.629 36 F HA 0.848 5.375 4.527 0.000 0.000 0.386 36 F C 1.306 177.139 175.800 0.055 0.000 1.135 36 F CA 0.242 58.304 58.000 0.103 0.000 1.116 36 F CB 1.744 40.791 39.000 0.077 0.000 1.426 36 F HN 1.634 nan 8.300 nan 0.000 0.501 37 G N 0.423 109.386 108.800 0.272 0.000 2.255 37 G HA2 -0.066 3.895 3.960 0.001 0.000 0.216 37 G HA3 -0.066 3.895 3.960 0.001 0.000 0.216 37 G C -2.071 172.871 174.900 0.070 0.000 1.307 37 G CA -0.905 44.270 45.100 0.125 0.000 1.162 37 G HN 0.703 nan 8.290 nan 0.000 0.494 38 D N 0.836 121.252 120.400 0.026 0.000 2.295 38 D HA 0.666 5.307 4.640 0.001 0.000 0.248 38 D C 1.375 177.658 176.300 -0.030 0.000 1.154 38 D CA 0.977 54.978 54.000 0.002 0.000 0.857 38 D CB 1.294 42.092 40.800 -0.004 0.000 1.117 38 D HN 0.908 nan 8.370 nan 0.000 0.468 39 A N 4.139 126.943 122.820 -0.026 0.000 1.892 39 A HA -0.146 4.175 4.320 0.001 0.000 0.218 39 A C 2.161 179.699 177.584 -0.077 0.000 1.188 39 A CA 2.049 54.050 52.037 -0.059 0.000 0.631 39 A CB -1.061 17.931 19.000 -0.012 0.000 0.822 39 A HN 0.707 nan 8.150 nan 0.000 0.447 40 A N -0.848 121.946 122.820 -0.044 0.000 1.902 40 A HA -0.156 4.164 4.320 0.001 0.000 0.217 40 A C 1.975 179.530 177.584 -0.049 0.000 1.181 40 A CA 1.787 53.801 52.037 -0.039 0.000 0.623 40 A CB -0.423 18.564 19.000 -0.022 0.000 0.818 40 A HN 0.465 nan 8.150 nan 0.000 0.443 41 E N -0.048 120.123 120.200 -0.048 0.000 2.072 41 E HA -0.114 4.237 4.350 0.001 0.000 0.191 41 E C 1.976 178.531 176.600 -0.075 0.000 0.985 41 E CA 0.924 57.296 56.400 -0.046 0.000 0.801 41 E CB -0.391 29.291 29.700 -0.031 0.000 0.750 41 E HN 0.735 nan 8.360 nan 0.000 0.452 42 I N 1.013 121.507 120.570 -0.126 0.000 2.226 42 I HA -0.273 3.898 4.170 0.001 0.000 0.245 42 I C 2.514 178.511 176.117 -0.199 0.000 1.100 42 I CA 1.213 62.381 61.300 -0.221 0.000 1.374 42 I CB -0.173 37.559 38.000 -0.447 0.000 1.057 42 I HN 0.047 nan 8.210 nan 0.000 0.413 43 E N 1.691 121.795 120.200 -0.159 0.000 2.077 43 E HA -0.264 4.087 4.350 0.001 0.000 0.193 43 E C 2.066 178.635 176.600 -0.053 0.000 0.989 43 E CA 1.614 57.958 56.400 -0.093 0.000 0.800 43 E CB -0.186 29.478 29.700 -0.060 0.000 0.746 43 E HN 0.269 nan 8.360 nan 0.000 0.452 44 K N -0.262 120.110 120.400 -0.047 0.000 2.032 44 K HA -0.136 4.185 4.320 0.001 0.000 0.209 44 K C 2.033 178.620 176.600 -0.022 0.000 1.048 44 K CA 1.643 57.914 56.287 -0.028 0.000 0.927 44 K CB -0.193 32.292 32.500 -0.025 0.000 0.712 44 K HN 0.088 nan 8.250 nan 0.000 0.441 45 V N 1.505 121.402 119.914 -0.030 0.000 2.261 45 V HA -0.263 3.858 4.120 0.001 0.000 0.246 45 V C 2.632 178.727 176.094 0.001 0.000 1.047 45 V CA 2.145 64.437 62.300 -0.013 0.000 1.015 45 V CB -0.622 31.188 31.823 -0.021 0.000 0.642 45 V HN 0.435 nan 8.190 nan 0.000 0.446 46 R N 0.154 120.647 120.500 -0.012 0.000 2.080 46 R HA -0.203 4.138 4.340 0.001 0.000 0.236 46 R C 2.269 178.584 176.300 0.025 0.000 1.137 46 R CA 2.004 58.114 56.100 0.017 0.000 0.943 46 R CB -0.507 29.804 30.300 0.018 0.000 0.846 46 R HN 0.488 nan 8.270 nan 0.000 0.431 47 A N 0.088 122.914 122.820 0.011 0.000 1.930 47 A HA -0.033 4.288 4.320 0.001 0.000 0.217 47 A C 2.356 179.945 177.584 0.009 0.000 1.175 47 A CA 1.558 53.601 52.037 0.011 0.000 0.627 47 A CB -1.029 17.973 19.000 0.003 0.000 0.815 47 A HN 0.597 nan 8.150 nan 0.000 0.443 48 G N -0.195 108.608 108.800 0.005 0.000 2.422 48 G HA2 -0.164 3.797 3.960 0.001 0.000 0.218 48 G HA3 -0.164 3.797 3.960 0.001 0.000 0.218 48 G C 1.549 176.454 174.900 0.007 0.000 1.146 48 G CA 1.062 46.162 45.100 -0.001 0.000 0.769 48 G HN 0.431 nan 8.290 nan 0.000 0.547 49 L N 0.387 121.640 121.223 0.051 0.000 2.072 49 L HA 0.048 4.388 4.340 0.001 0.000 0.205 49 L C 3.404 180.347 176.870 0.122 0.000 1.079 49 L CA 0.844 55.764 54.840 0.133 0.000 0.752 49 L CB -0.365 41.781 42.059 0.146 0.000 0.906 49 L HN 0.300 nan 8.230 nan 0.000 0.436 50 A N 0.104 122.967 122.820 0.071 0.000 1.902 50 A HA -0.189 4.131 4.320 0.001 0.000 0.217 50 A C 2.478 180.081 177.584 0.031 0.000 1.181 50 A CA 1.897 53.969 52.037 0.057 0.000 0.623 50 A CB -0.667 18.357 19.000 0.040 0.000 0.818 50 A HN 0.408 nan 8.150 nan 0.000 0.443 51 A N -1.104 121.717 122.820 0.003 0.000 1.897 51 A HA -0.142 4.179 4.320 0.001 0.000 0.215 51 A C 2.172 179.718 177.584 -0.064 0.000 1.181 51 A CA 1.642 53.666 52.037 -0.021 0.000 0.620 51 A CB -0.533 18.453 19.000 -0.023 0.000 0.821 51 A HN 0.622 nan 8.150 nan 0.000 0.443 52 Q N -1.570 118.154 119.800 -0.127 0.000 2.291 52 Q HA -0.159 4.182 4.340 0.001 0.000 0.205 52 Q C 1.047 176.770 176.000 -0.462 0.000 0.970 52 Q CA 1.280 56.906 55.803 -0.295 0.000 0.876 52 Q CB -0.008 28.499 28.738 -0.385 0.000 0.935 52 Q HN 0.803 nan 8.270 nan 0.000 0.455 53 H N -2.199 116.876 119.070 0.007 0.000 2.893 53 H HA 0.235 4.792 4.556 0.001 0.000 0.270 53 H C 0.551 175.883 175.328 0.006 0.000 1.095 53 H CA 0.619 56.671 56.048 0.008 0.000 1.186 53 H CB 1.279 31.047 29.762 0.010 0.000 1.562 53 H HN 0.341 nan 8.280 nan 0.000 0.536 54 G N 2.093 110.937 108.800 0.074 0.000 2.333 54 G HA2 -0.203 3.757 3.960 0.001 0.000 0.296 54 G HA3 -0.203 3.757 3.960 0.001 0.000 0.296 54 G C 0.229 175.163 174.900 0.056 0.000 1.059 54 G CA 0.611 45.741 45.100 0.049 0.000 1.050 54 G HN 0.482 nan 8.290 nan 0.000 0.508 55 V N -3.860 116.092 119.914 0.064 0.000 3.159 55 V HA 0.848 4.969 4.120 0.001 0.000 0.308 55 V C 0.138 176.256 176.094 0.040 0.000 1.190 55 V CA -1.442 60.887 62.300 0.048 0.000 1.037 55 V CB 1.999 33.853 31.823 0.053 0.000 1.060 55 V HN 0.501 nan 8.190 nan 0.000 0.437 56 K N 1.551 121.968 120.400 0.028 0.000 2.312 56 K HA 0.645 4.965 4.320 0.001 0.000 0.287 56 K C -1.283 175.335 176.600 0.031 0.000 1.062 56 K CA -0.335 55.967 56.287 0.026 0.000 0.934 56 K CB 1.207 33.717 32.500 0.016 0.000 1.027 56 K HN 0.714 nan 8.250 nan 0.000 0.478 57 V N 6.409 126.346 119.914 0.039 0.000 2.444 57 V HA 0.353 4.474 4.120 0.001 0.000 0.294 57 V C -0.651 175.477 176.094 0.056 0.000 1.022 57 V CA -0.985 61.343 62.300 0.048 0.000 0.850 57 V CB 1.223 33.080 31.823 0.057 0.000 0.992 57 V HN 0.709 nan 8.190 nan 0.000 0.426 58 L N 4.695 125.953 121.223 0.059 0.000 2.322 58 L HA 0.730 5.071 4.340 0.001 0.000 0.269 58 L C -1.269 175.677 176.870 0.128 0.000 1.012 58 L CA -0.526 54.358 54.840 0.072 0.000 0.815 58 L CB 2.015 44.092 42.059 0.030 0.000 1.295 58 L HN 0.644 nan 8.230 nan 0.000 0.438 59 Y N 2.622 122.924 120.300 0.004 0.000 2.350 59 Y HA 0.545 5.095 4.550 0.001 0.000 0.338 59 Y C -1.483 174.420 175.900 0.004 0.000 0.961 59 Y CA -0.975 57.127 58.100 0.004 0.000 1.100 59 Y CB 1.315 39.783 38.460 0.014 0.000 1.179 59 Y HN 0.647 nan 8.280 nan 0.000 0.454 60 D N 3.820 123.796 120.400 -0.707 0.000 2.469 60 D HA 0.278 4.919 4.640 0.001 0.000 0.251 60 D C 0.188 175.997 176.300 -0.818 0.000 1.173 60 D CA -0.318 53.312 54.000 -0.617 0.000 0.882 60 D CB 1.446 42.078 40.800 -0.281 0.000 1.129 60 D HN 0.927 nan 8.370 nan 0.000 0.549 61 G N 2.417 110.724 108.800 -0.823 0.000 3.374 61 G HA2 0.363 4.323 3.960 0.001 0.000 0.252 61 G HA3 0.363 4.323 3.960 0.001 0.000 0.252 61 G C 0.696 175.558 174.900 -0.063 0.000 1.326 61 G CA 0.032 44.918 45.100 -0.358 0.000 1.133 61 G HN 0.613 nan 8.290 nan 0.000 0.528 62 A N 0.521 123.254 122.820 -0.145 0.000 2.565 62 A HA 0.272 4.593 4.320 0.001 0.000 0.237 62 A C 0.306 177.878 177.584 -0.020 0.000 1.053 62 A CA -0.082 51.921 52.037 -0.056 0.000 0.755 62 A CB 0.373 19.319 19.000 -0.091 0.000 0.980 62 A HN 0.270 nan 8.150 nan 0.000 0.506 63 D N 2.692 123.156 120.400 0.108 0.000 2.393 63 D HA 0.211 4.852 4.640 0.001 0.000 0.232 63 D C 0.789 177.119 176.300 0.050 0.000 1.192 63 D CA -0.158 53.961 54.000 0.198 0.000 0.882 63 D CB 0.271 41.230 40.800 0.264 0.000 1.038 63 D HN 0.450 nan 8.370 nan 0.000 0.499 64 L N 2.821 124.035 121.223 -0.014 0.000 2.622 64 L HA -0.083 4.257 4.340 0.001 0.000 0.233 64 L C 1.999 178.871 176.870 0.004 0.000 1.156 64 L CA 0.338 55.162 54.840 -0.027 0.000 0.866 64 L CB -0.515 41.510 42.059 -0.057 0.000 0.980 64 L HN 0.344 nan 8.230 nan 0.000 0.448 65 S N -1.280 114.440 115.700 0.034 0.000 2.561 65 S HA -0.002 4.468 4.470 0.001 0.000 0.225 65 S C 0.719 175.328 174.600 0.015 0.000 0.977 65 S CA 0.031 58.254 58.200 0.037 0.000 0.926 65 S CB -0.139 63.096 63.200 0.059 0.000 0.769 65 S HN 0.359 nan 8.310 nan 0.000 0.533 66 K N 1.118 121.509 120.400 -0.014 0.000 2.339 66 K HA 0.477 4.797 4.320 0.001 0.000 0.264 66 K C 1.261 177.760 176.600 -0.168 0.000 0.986 66 K CA -0.265 55.986 56.287 -0.061 0.000 0.866 66 K CB 1.365 33.842 32.500 -0.039 0.000 1.103 66 K HN 0.125 nan 8.250 nan 0.000 0.441 67 G N 2.868 111.472 108.800 -0.327 0.000 2.513 67 G HA2 -0.312 3.648 3.960 0.001 0.000 0.219 67 G HA3 -0.312 3.648 3.960 0.001 0.000 0.219 67 G C 1.046 175.617 174.900 -0.548 0.000 1.160 67 G CA 0.908 45.469 45.100 -0.898 0.000 0.767 67 G HN 0.690 nan 8.290 nan 0.000 0.571 68 E N 0.548 120.567 120.200 -0.302 0.000 2.110 68 E HA -0.066 4.284 4.350 0.001 0.000 0.193 68 E C 2.932 179.455 176.600 -0.128 0.000 0.988 68 E CA 0.707 57.005 56.400 -0.171 0.000 0.804 68 E CB -0.203 29.437 29.700 -0.101 0.000 0.745 68 E HN 0.451 nan 8.360 nan 0.000 0.458 69 A N 0.996 123.746 122.820 -0.117 0.000 1.930 69 A HA -0.122 4.198 4.320 0.001 0.000 0.217 69 A C 2.484 180.018 177.584 -0.084 0.000 1.175 69 A CA 1.016 53.006 52.037 -0.079 0.000 0.627 69 A CB -0.452 18.518 19.000 -0.051 0.000 0.815 69 A HN 0.103 nan 8.150 nan 0.000 0.443 70 V N -0.172 119.679 119.914 -0.105 0.000 2.358 70 V HA -0.238 3.883 4.120 0.001 0.000 0.246 70 V C 2.577 178.632 176.094 -0.065 0.000 1.047 70 V CA 2.169 64.423 62.300 -0.075 0.000 1.035 70 V CB -0.822 30.974 31.823 -0.045 0.000 0.658 70 V HN 0.517 nan 8.190 nan 0.000 0.452 71 R N 0.426 120.878 120.500 -0.080 0.000 2.096 71 R HA -0.072 4.268 4.340 0.001 0.000 0.235 71 R C 2.458 178.734 176.300 -0.040 0.000 1.127 71 R CA 1.389 57.456 56.100 -0.054 0.000 0.968 71 R CB -0.790 29.472 30.300 -0.064 0.000 0.861 71 R HN 0.584 nan 8.270 nan 0.000 0.440 72 G N 1.133 109.902 108.800 -0.052 0.000 2.408 72 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 72 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 72 G C 1.329 176.200 174.900 -0.048 0.000 1.150 72 G CA 0.335 45.410 45.100 -0.043 0.000 0.776 72 G HN 0.190 nan 8.290 nan 0.000 0.542 73 L N 0.896 122.083 121.223 -0.059 0.000 2.017 73 L HA -0.036 4.304 4.340 0.001 0.000 0.208 73 L C 2.841 179.674 176.870 -0.061 0.000 1.073 73 L CA 1.630 56.428 54.840 -0.070 0.000 0.745 73 L CB -0.493 41.518 42.059 -0.079 0.000 0.894 73 L HN 0.077 nan 8.230 nan 0.000 0.432 74 V N -0.193 119.694 119.914 -0.046 0.000 2.379 74 V HA -0.226 3.894 4.120 0.001 0.000 0.245 74 V C 2.277 178.336 176.094 -0.057 0.000 1.044 74 V CA 1.867 64.141 62.300 -0.043 0.000 1.036 74 V CB -0.874 30.943 31.823 -0.010 0.000 0.664 74 V HN 0.446 nan 8.190 nan 0.000 0.453 75 D N 0.303 120.693 120.400 -0.018 0.000 2.117 75 D HA -0.175 4.465 4.640 0.001 0.000 0.197 75 D C 2.037 178.311 176.300 -0.043 0.000 0.987 75 D CA 1.677 55.676 54.000 -0.002 0.000 0.829 75 D CB -0.363 40.460 40.800 0.037 0.000 0.961 75 D HN 0.479 nan 8.370 nan 0.000 0.460 76 N N 0.567 119.241 118.700 -0.044 0.000 2.309 76 N HA -0.090 4.651 4.740 0.001 0.000 0.182 76 N C 1.565 177.039 175.510 -0.060 0.000 1.018 76 N CA 1.208 54.231 53.050 -0.046 0.000 0.876 76 N CB 0.017 38.476 38.487 -0.047 0.000 0.972 76 N HN 0.042 nan 8.380 nan 0.000 0.434 77 A N -0.313 122.463 122.820 -0.074 0.000 1.969 77 A HA -0.020 4.300 4.320 0.001 0.000 0.218 77 A C 2.233 179.758 177.584 -0.099 0.000 1.169 77 A CA 1.264 53.255 52.037 -0.078 0.000 0.635 77 A CB -0.594 18.360 19.000 -0.077 0.000 0.810 77 A HN 0.182 nan 8.150 nan 0.000 0.445 78 V N -0.102 119.721 119.914 -0.152 0.000 2.453 78 V HA -0.192 3.928 4.120 0.001 0.000 0.247 78 V C 2.587 178.617 176.094 -0.107 0.000 1.048 78 V CA 1.864 64.044 62.300 -0.200 0.000 1.049 78 V CB -0.771 30.795 31.823 -0.429 0.000 0.672 78 V HN 0.497 nan 8.190 nan 0.000 0.457 79 R N -0.145 120.311 120.500 -0.073 0.000 2.062 79 R HA -0.135 4.206 4.340 0.001 0.000 0.231 79 R C 2.413 178.694 176.300 -0.032 0.000 1.136 79 R CA 1.382 57.459 56.100 -0.038 0.000 0.948 79 R CB -0.334 29.951 30.300 -0.025 0.000 0.845 79 R HN 0.455 nan 8.270 nan 0.000 0.430 80 Q N -0.358 119.422 119.800 -0.034 0.000 2.187 80 Q HA 0.038 4.378 4.340 0.001 0.000 0.199 80 Q C 1.863 177.849 176.000 -0.023 0.000 0.957 80 Q CA 1.035 56.823 55.803 -0.024 0.000 0.857 80 Q CB 0.166 28.891 28.738 -0.022 0.000 0.929 80 Q HN 0.313 nan 8.270 nan 0.000 0.453 81 M N -1.841 117.739 119.600 -0.033 0.000 2.492 81 M HA 0.237 4.717 4.480 0.001 0.000 0.255 81 M C 1.160 177.442 176.300 -0.030 0.000 1.139 81 M CA 0.973 56.256 55.300 -0.028 0.000 1.096 81 M CB 0.057 32.638 32.600 -0.032 0.000 1.360 81 M HN 0.336 nan 8.290 nan 0.000 0.480 82 G N 2.313 111.089 108.800 -0.040 0.000 2.241 82 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 82 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 82 G C 0.403 175.276 174.900 -0.045 0.000 0.998 82 G CA 0.554 45.633 45.100 -0.034 0.000 0.621 82 G HN 0.568 nan 8.290 nan 0.000 0.519 83 R N -1.251 119.213 120.500 -0.060 0.000 2.752 83 R HA 0.749 5.090 4.340 0.001 0.000 0.277 83 R C -1.773 174.484 176.300 -0.071 0.000 1.024 83 R CA -0.765 55.297 56.100 -0.063 0.000 0.866 83 R CB 0.864 31.154 30.300 -0.016 0.000 1.278 83 R HN 0.759 nan 8.270 nan 0.000 0.473 84 I N 1.386 121.924 120.570 -0.053 0.000 2.529 84 I HA 0.291 4.462 4.170 0.001 0.000 0.284 84 I C -0.820 175.323 176.117 0.043 0.000 1.088 84 I CA -0.523 60.759 61.300 -0.030 0.000 1.062 84 I CB 1.993 39.945 38.000 -0.079 0.000 1.218 84 I HN 0.780 nan 8.210 nan 0.000 0.442 85 D N 6.898 127.345 120.400 0.079 0.000 2.463 85 D HA 0.289 4.929 4.640 0.001 0.000 0.237 85 D C 0.232 176.594 176.300 0.103 0.000 1.013 85 D CA 0.746 54.855 54.000 0.182 0.000 0.910 85 D CB 1.332 42.298 40.800 0.277 0.000 1.080 85 D HN 0.329 nan 8.370 nan 0.000 0.498 86 I N 1.709 122.314 120.570 0.058 0.000 2.465 86 I HA 0.260 4.431 4.170 0.001 0.000 0.291 86 I C -1.230 174.885 176.117 -0.002 0.000 1.014 86 I CA -0.938 60.372 61.300 0.017 0.000 1.093 86 I CB 2.761 40.779 38.000 0.030 0.000 1.267 86 I HN -0.184 nan 8.210 nan 0.000 0.431 87 L N 8.265 129.478 121.223 -0.016 0.000 2.342 87 L HA 0.548 4.889 4.340 0.001 0.000 0.276 87 L C -1.056 175.806 176.870 -0.013 0.000 0.997 87 L CA -0.423 54.409 54.840 -0.013 0.000 0.838 87 L CB 1.644 43.697 42.059 -0.010 0.000 1.224 87 L HN 0.314 nan 8.230 nan 0.000 0.416 88 V N 4.946 124.853 119.914 -0.011 0.000 2.294 88 V HA 0.385 4.506 4.120 0.001 0.000 0.272 88 V C -0.024 176.063 176.094 -0.011 0.000 1.027 88 V CA -0.529 61.766 62.300 -0.010 0.000 0.823 88 V CB 0.848 32.667 31.823 -0.007 0.000 1.030 88 V HN 0.777 nan 8.190 nan 0.000 0.457 89 N N 3.817 122.512 118.700 -0.009 0.000 2.482 89 N HA 0.178 4.919 4.740 0.001 0.000 0.242 89 N C 0.825 176.324 175.510 -0.018 0.000 1.100 89 N CA -0.234 52.807 53.050 -0.014 0.000 0.946 89 N CB 0.456 38.939 38.487 -0.008 0.000 1.227 89 N HN 0.715 nan 8.380 nan 0.000 0.508 90 N N 2.018 120.707 118.700 -0.018 0.000 2.460 90 N HA 0.120 4.860 4.740 0.001 0.000 0.193 90 N C 0.040 175.546 175.510 -0.006 0.000 1.080 90 N CA -0.179 52.865 53.050 -0.010 0.000 0.869 90 N CB 0.363 38.850 38.487 -0.001 0.000 1.201 90 N HN 0.454 nan 8.380 nan 0.000 0.457 91 A N -0.024 122.785 122.820 -0.018 0.000 2.603 91 A HA 0.463 4.784 4.320 0.001 0.000 0.235 91 A C 0.591 178.178 177.584 0.004 0.000 1.035 91 A CA 0.897 52.924 52.037 -0.016 0.000 0.755 91 A CB -0.679 18.291 19.000 -0.050 0.000 0.954 91 A HN 0.484 nan 8.150 nan 0.000 0.511 92 G N 0.646 109.470 108.800 0.040 0.000 2.632 92 G HA2 0.602 4.563 3.960 0.001 0.000 0.292 92 G HA3 0.602 4.563 3.960 0.001 0.000 0.292 92 G C -0.779 174.198 174.900 0.128 0.000 1.465 92 G CA -0.129 45.017 45.100 0.077 0.000 0.824 92 G HN 1.485 nan 8.290 nan 0.000 0.509 93 I N -2.411 118.258 120.570 0.165 0.000 3.239 93 I HA 0.961 5.131 4.170 0.001 0.000 0.314 93 I C -0.916 175.351 176.117 0.250 0.000 1.126 93 I CA -1.352 60.054 61.300 0.178 0.000 0.973 93 I CB 2.500 40.586 38.000 0.143 0.000 1.252 93 I HN 0.604 nan 8.210 nan 0.000 0.463 94 Q N 1.088 121.005 119.800 0.196 0.000 2.456 94 Q HA 0.581 4.922 4.340 0.001 0.000 0.284 94 Q C -1.852 174.274 176.000 0.211 0.000 1.061 94 Q CA -0.478 55.429 55.803 0.173 0.000 0.799 94 Q CB 2.055 30.784 28.738 -0.015 0.000 1.445 94 Q HN 0.836 nan 8.270 nan 0.000 0.411 95 H N -0.457 118.684 119.070 0.117 0.000 3.087 95 H HA 0.594 5.152 4.556 0.003 0.000 0.348 95 H C -1.736 173.633 175.328 0.069 0.000 1.092 95 H CA -0.040 56.031 56.048 0.037 0.000 1.285 95 H CB 1.488 31.219 29.762 -0.052 0.000 1.875 95 H HN 0.737 nan 8.280 nan 0.000 0.512 96 T N 2.386 116.623 114.554 -0.529 0.000 2.829 96 T HA 0.933 5.283 4.350 0.001 0.000 0.280 96 T C -0.556 173.950 174.700 -0.323 0.000 0.999 96 T CA -0.114 61.855 62.100 -0.218 0.000 0.983 96 T CB 1.524 70.331 68.868 -0.101 0.000 0.968 96 T HN 1.016 nan 8.240 nan 0.000 0.446 97 A N 2.826 125.644 122.820 -0.004 0.000 2.550 97 A HA 0.552 4.873 4.320 0.001 0.000 0.295 97 A C -1.075 176.661 177.584 0.253 0.000 1.001 97 A CA -1.104 50.958 52.037 0.042 0.000 0.660 97 A CB 0.487 19.439 19.000 -0.079 0.000 1.308 97 A HN 0.954 nan 8.150 nan 0.000 0.426 98 L N 1.978 123.305 121.223 0.174 0.000 2.467 98 L HA 0.175 4.516 4.340 0.001 0.000 0.270 98 L C 1.675 178.695 176.870 0.249 0.000 1.205 98 L CA -0.156 54.787 54.840 0.172 0.000 0.828 98 L CB 0.300 42.421 42.059 0.103 0.000 1.101 98 L HN 0.806 nan 8.230 nan 0.000 0.479 99 I N 1.270 121.951 120.570 0.185 0.000 2.151 99 I HA -0.315 3.856 4.170 0.001 0.000 0.243 99 I C 2.418 178.614 176.117 0.132 0.000 1.080 99 I CA 1.575 62.960 61.300 0.141 0.000 1.339 99 I CB -0.297 37.716 38.000 0.022 0.000 1.039 99 I HN 0.823 nan 8.210 nan 0.000 0.409 100 E N 0.375 120.626 120.200 0.085 0.000 2.333 100 E HA -0.229 4.122 4.350 0.001 0.000 0.198 100 E C 0.675 177.327 176.600 0.085 0.000 1.007 100 E CA 1.276 57.712 56.400 0.060 0.000 0.845 100 E CB -0.366 29.356 29.700 0.036 0.000 0.766 100 E HN 0.558 nan 8.360 nan 0.000 0.507 101 D N -0.130 120.345 120.400 0.125 0.000 2.369 101 D HA 0.067 4.708 4.640 0.001 0.000 0.211 101 D C -0.413 175.976 176.300 0.148 0.000 1.077 101 D CA -0.202 53.863 54.000 0.108 0.000 0.842 101 D CB -0.212 40.636 40.800 0.080 0.000 0.947 101 D HN 0.050 nan 8.370 nan 0.000 0.509 102 F N 2.863 122.866 119.950 0.090 0.000 2.519 102 F HA 0.175 4.701 4.527 -0.001 0.000 0.375 102 F C -1.814 174.042 175.800 0.094 0.000 1.084 102 F CA -1.890 56.196 58.000 0.143 0.000 1.147 102 F CB 0.522 39.622 39.000 0.166 0.000 1.088 102 F HN -0.250 nan 8.300 nan 0.000 0.555 103 P HA 0.037 nan 4.420 nan 0.000 0.267 103 P C 0.715 178.135 177.300 0.199 0.000 1.205 103 P CA 0.215 63.349 63.100 0.057 0.000 0.765 103 P CB 0.725 32.362 31.700 -0.105 0.000 0.828 104 T N 1.006 115.652 114.554 0.154 0.000 2.759 104 T HA -0.189 4.161 4.350 0.001 0.000 0.269 104 T C 1.546 176.378 174.700 0.219 0.000 1.042 104 T CA 1.197 63.407 62.100 0.183 0.000 1.140 104 T CB -0.303 68.617 68.868 0.087 0.000 0.864 104 T HN 0.526 nan 8.240 nan 0.000 0.455 105 E N 1.012 121.286 120.200 0.123 0.000 2.110 105 E HA -0.164 4.186 4.350 0.001 0.000 0.193 105 E C 2.083 178.741 176.600 0.097 0.000 0.988 105 E CA 1.061 57.513 56.400 0.088 0.000 0.804 105 E CB 0.019 29.736 29.700 0.028 0.000 0.745 105 E HN 0.273 nan 8.360 nan 0.000 0.458 106 K N 0.216 120.660 120.400 0.073 0.000 2.062 106 K HA -0.118 4.203 4.320 0.001 0.000 0.205 106 K C 1.907 178.713 176.600 0.343 0.000 1.051 106 K CA 0.715 57.040 56.287 0.062 0.000 0.941 106 K CB -0.813 31.485 32.500 -0.338 0.000 0.719 106 K HN 0.380 nan 8.250 nan 0.000 0.440 107 W N 3.034 124.534 121.300 0.333 0.000 2.335 107 W HA -0.226 4.433 4.660 -0.001 0.000 0.311 107 W C 0.821 177.405 176.519 0.109 0.000 1.213 107 W CA 1.624 59.106 57.345 0.228 0.000 1.274 107 W CB -0.157 29.375 29.460 0.120 0.000 1.148 107 W HN 0.081 nan 8.180 nan 0.000 0.498 108 D N 0.594 121.158 120.400 0.272 0.000 2.117 108 D HA -0.130 4.510 4.640 0.001 0.000 0.197 108 D C 2.381 178.693 176.300 0.020 0.000 0.987 108 D CA 2.083 56.158 54.000 0.125 0.000 0.829 108 D CB -0.812 40.089 40.800 0.168 0.000 0.961 108 D HN 0.197 nan 8.370 nan 0.000 0.460 109 A N 0.509 123.359 122.820 0.051 0.000 1.930 109 A HA -0.092 4.228 4.320 0.001 0.000 0.217 109 A C 2.351 179.941 177.584 0.009 0.000 1.175 109 A CA 0.742 52.801 52.037 0.036 0.000 0.627 109 A CB -0.588 18.444 19.000 0.053 0.000 0.815 109 A HN 0.177 nan 8.150 nan 0.000 0.443 110 I N -1.010 119.556 120.570 -0.007 0.000 2.286 110 I HA -0.195 3.975 4.170 0.001 0.000 0.245 110 I C 2.225 178.246 176.117 -0.161 0.000 1.104 110 I CA 0.708 61.985 61.300 -0.037 0.000 1.397 110 I CB -0.194 37.815 38.000 0.014 0.000 1.072 110 I HN 0.219 nan 8.210 nan 0.000 0.417 111 L N 0.649 121.698 121.223 -0.291 0.000 2.056 111 L HA -0.141 4.199 4.340 0.001 0.000 0.207 111 L C 2.674 179.450 176.870 -0.156 0.000 1.078 111 L CA 2.038 56.691 54.840 -0.312 0.000 0.749 111 L CB -1.036 40.775 42.059 -0.413 0.000 0.901 111 L HN 0.192 nan 8.230 nan 0.000 0.433 112 A N -0.866 121.903 122.820 -0.086 0.000 1.865 112 A HA -0.233 4.087 4.320 0.001 0.000 0.217 112 A C 2.251 179.830 177.584 -0.008 0.000 1.191 112 A CA 2.262 54.290 52.037 -0.016 0.000 0.623 112 A CB -0.880 18.129 19.000 0.016 0.000 0.826 112 A HN 0.344 nan 8.150 nan 0.000 0.444 113 L N -0.268 120.946 121.223 -0.016 0.000 2.084 113 L HA 0.021 4.361 4.340 0.001 0.000 0.202 113 L C 1.665 178.509 176.870 -0.043 0.000 1.074 113 L CA 2.221 57.055 54.840 -0.010 0.000 0.757 113 L CB -0.738 41.329 42.059 0.015 0.000 0.918 113 L HN 0.321 nan 8.230 nan 0.000 0.444 114 N N -0.916 117.742 118.700 -0.069 0.000 2.381 114 N HA -0.097 4.643 4.740 0.001 0.000 0.182 114 N C 1.310 176.729 175.510 -0.151 0.000 1.025 114 N CA 1.463 54.444 53.050 -0.115 0.000 0.888 114 N CB 0.057 38.449 38.487 -0.157 0.000 0.965 114 N HN 0.370 nan 8.380 nan 0.000 0.438 115 L N -1.396 119.733 121.223 -0.156 0.000 2.666 115 L HA 0.324 4.665 4.340 0.001 0.000 0.184 115 L C 1.655 178.406 176.870 -0.198 0.000 1.092 115 L CA 0.861 55.588 54.840 -0.189 0.000 0.857 115 L CB -0.695 41.239 42.059 -0.209 0.000 1.281 115 L HN -0.168 nan 8.230 nan 0.000 0.489 116 S N 0.648 116.266 115.700 -0.136 0.000 2.399 116 S HA -0.092 4.379 4.470 0.001 0.000 0.231 116 S C 2.000 176.603 174.600 0.005 0.000 1.022 116 S CA 1.173 59.325 58.200 -0.080 0.000 0.983 116 S CB -0.540 62.678 63.200 0.029 0.000 0.803 116 S HN 0.611 nan 8.310 nan 0.000 0.480 117 A N 0.961 123.796 122.820 0.025 0.000 1.972 117 A HA -0.029 4.292 4.320 0.001 0.000 0.219 117 A C 2.257 179.821 177.584 -0.033 0.000 1.169 117 A CA 1.228 53.294 52.037 0.048 0.000 0.635 117 A CB -0.695 18.309 19.000 0.007 0.000 0.810 117 A HN 0.361 nan 8.150 nan 0.000 0.446 118 V N -1.030 118.817 119.914 -0.110 0.000 2.427 118 V HA -0.210 3.910 4.120 0.001 0.000 0.248 118 V C 2.234 178.202 176.094 -0.210 0.000 1.051 118 V CA 1.984 64.206 62.300 -0.129 0.000 1.048 118 V CB -0.916 30.817 31.823 -0.150 0.000 0.666 118 V HN 0.700 nan 8.190 nan 0.000 0.456 119 F N 0.837 120.414 119.950 -0.621 0.000 2.084 119 F HA -0.143 4.384 4.527 0.001 0.000 0.296 119 F C 2.543 178.189 175.800 -0.257 0.000 1.111 119 F CA 1.838 59.407 58.000 -0.718 0.000 1.224 119 F CB -0.730 37.752 39.000 -0.863 0.000 0.991 119 F HN 0.232 nan 8.300 nan 0.000 0.471 120 H N -0.020 118.743 119.070 -0.512 0.000 2.353 120 H HA -0.036 4.521 4.556 0.001 0.000 0.300 120 H C 2.523 177.667 175.328 -0.307 0.000 1.090 120 H CA 1.377 57.101 56.048 -0.540 0.000 1.327 120 H CB -1.140 28.465 29.762 -0.261 0.000 1.383 120 H HN 0.466 nan 8.280 nan 0.000 0.508 121 G N -0.088 108.677 108.800 -0.058 0.000 2.418 121 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 121 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 121 G C 1.848 176.736 174.900 -0.020 0.000 1.158 121 G CA 1.347 46.428 45.100 -0.031 0.000 0.771 121 G HN 0.346 nan 8.290 nan 0.000 0.545 122 T N 1.612 116.173 114.554 0.012 0.000 2.777 122 T HA 0.044 4.394 4.350 0.001 0.000 0.266 122 T C 2.829 177.542 174.700 0.021 0.000 1.040 122 T CA 1.444 63.593 62.100 0.081 0.000 1.141 122 T CB -0.367 68.687 68.868 0.309 0.000 0.868 122 T HN 0.361 nan 8.240 nan 0.000 0.444 123 A N 1.405 124.175 122.820 -0.082 0.000 1.908 123 A HA 0.089 4.409 4.320 0.001 0.000 0.218 123 A C 2.589 180.127 177.584 -0.076 0.000 1.181 123 A CA 1.930 53.891 52.037 -0.127 0.000 0.627 123 A CB -1.006 17.756 19.000 -0.398 0.000 0.818 123 A HN 0.516 nan 8.150 nan 0.000 0.445 124 A N -0.582 122.200 122.820 -0.063 0.000 1.929 124 A HA 0.306 4.626 4.320 0.001 0.000 0.216 124 A C 2.427 180.061 177.584 0.084 0.000 1.176 124 A CA 1.710 53.746 52.037 -0.001 0.000 0.628 124 A CB -0.768 18.235 19.000 0.005 0.000 0.816 124 A HN 0.974 nan 8.150 nan 0.000 0.444 125 A N -0.216 122.648 122.820 0.074 0.000 1.930 125 A HA 0.113 4.434 4.320 0.001 0.000 0.215 125 A C 2.091 179.732 177.584 0.094 0.000 1.176 125 A CA 1.051 53.162 52.037 0.124 0.000 0.632 125 A CB -0.524 18.508 19.000 0.054 0.000 0.819 125 A HN 0.437 nan 8.150 nan 0.000 0.445 126 L N -0.410 120.827 121.223 0.023 0.000 2.013 126 L HA -0.177 4.163 4.340 0.001 0.000 0.212 126 L C -0.385 176.465 176.870 -0.034 0.000 1.073 126 L CA 1.874 56.709 54.840 -0.009 0.000 0.753 126 L CB -1.663 40.383 42.059 -0.022 0.000 0.890 126 L HN 0.230 nan 8.230 nan 0.000 0.432 127 P HA -0.176 nan 4.420 nan 0.000 0.216 127 P C 1.398 178.594 177.300 -0.174 0.000 1.150 127 P CA 1.428 64.427 63.100 -0.168 0.000 0.843 127 P CB -0.123 31.416 31.700 -0.269 0.000 0.787 128 H N -1.485 117.580 119.070 -0.008 0.000 2.307 128 H HA 0.047 4.604 4.556 0.001 0.000 0.303 128 H C 2.010 177.342 175.328 0.008 0.000 1.073 128 H CA 1.382 57.431 56.048 0.001 0.000 1.338 128 H CB -0.871 28.892 29.762 0.001 0.000 1.389 128 H HN 0.184 nan 8.280 nan 0.000 0.503 129 M N 0.669 120.346 119.600 0.127 0.000 2.213 129 M HA -0.143 4.338 4.480 0.001 0.000 0.263 129 M C 2.211 178.531 176.300 0.033 0.000 1.062 129 M CA 1.450 56.788 55.300 0.063 0.000 1.105 129 M CB -0.162 32.439 32.600 0.001 0.000 1.385 129 M HN 0.124 nan 8.290 nan 0.000 0.417 130 K N 0.370 120.776 120.400 0.010 0.000 2.057 130 K HA -0.139 4.181 4.320 0.001 0.000 0.206 130 K C 2.092 178.699 176.600 0.012 0.000 1.050 130 K CA 1.100 57.385 56.287 -0.003 0.000 0.935 130 K CB -0.170 32.317 32.500 -0.022 0.000 0.715 130 K HN 0.256 nan 8.250 nan 0.000 0.439 131 K N 1.499 121.908 120.400 0.016 0.000 2.057 131 K HA -0.177 4.144 4.320 0.001 0.000 0.206 131 K C 2.007 178.635 176.600 0.045 0.000 1.050 131 K CA 1.391 57.692 56.287 0.023 0.000 0.935 131 K CB 0.131 32.643 32.500 0.020 0.000 0.715 131 K HN 0.145 nan 8.250 nan 0.000 0.439 132 Q N -0.923 118.920 119.800 0.071 0.000 2.167 132 Q HA -0.034 4.306 4.340 0.001 0.000 0.202 132 Q C 1.058 177.119 176.000 0.100 0.000 0.970 132 Q CA 1.024 56.881 55.803 0.091 0.000 0.855 132 Q CB 0.143 28.960 28.738 0.131 0.000 0.911 132 Q HN 0.656 nan 8.270 nan 0.000 0.438 133 G N 0.464 109.318 108.800 0.090 0.000 2.143 133 G HA2 -0.294 3.666 3.960 0.001 0.000 0.249 133 G HA3 -0.294 3.666 3.960 0.001 0.000 0.249 133 G C -0.383 174.618 174.900 0.168 0.000 0.981 133 G CA 0.283 45.436 45.100 0.090 0.000 0.665 133 G HN 0.308 nan 8.290 nan 0.000 0.528 134 F N -0.226 119.720 119.950 -0.007 0.000 2.641 134 F HA 0.661 5.189 4.527 0.001 0.000 0.308 134 F C 0.008 175.801 175.800 -0.011 0.000 1.105 134 F CA 0.371 58.363 58.000 -0.013 0.000 0.964 134 F CB 1.895 40.886 39.000 -0.014 0.000 1.294 134 F HN 0.775 nan 8.300 nan 0.000 0.442 135 G N 3.965 112.158 108.800 -1.012 0.000 2.556 135 G HA2 0.534 4.494 3.960 0.001 0.000 0.294 135 G HA3 0.534 4.494 3.960 0.001 0.000 0.294 135 G C -2.421 172.079 174.900 -0.665 0.000 1.516 135 G CA -1.060 43.674 45.100 -0.610 0.000 0.824 135 G HN 0.537 nan 8.290 nan 0.000 0.535 136 R N 1.130 121.406 120.500 -0.373 0.000 2.539 136 R HA 0.370 4.711 4.340 0.001 0.000 0.295 136 R C -0.921 175.299 176.300 -0.133 0.000 1.138 136 R CA -0.591 55.356 56.100 -0.254 0.000 0.936 136 R CB 1.482 31.668 30.300 -0.189 0.000 1.182 136 R HN 0.530 nan 8.270 nan 0.000 0.459 137 I N 4.951 125.452 120.570 -0.115 0.000 2.330 137 I HA 0.440 4.611 4.170 0.001 0.000 0.289 137 I C 0.186 176.272 176.117 -0.051 0.000 1.001 137 I CA -0.529 60.733 61.300 -0.062 0.000 1.193 137 I CB 1.330 39.303 38.000 -0.046 0.000 1.345 137 I HN 0.355 nan 8.210 nan 0.000 0.461 138 I N 6.396 126.946 120.570 -0.033 0.000 2.420 138 I HA 0.290 4.461 4.170 0.001 0.000 0.282 138 I C -0.562 175.547 176.117 -0.013 0.000 1.019 138 I CA -0.390 60.894 61.300 -0.027 0.000 1.130 138 I CB 1.024 39.009 38.000 -0.025 0.000 1.262 138 I HN 0.566 nan 8.210 nan 0.000 0.454 139 N N 6.869 125.563 118.700 -0.010 0.000 2.426 139 N HA 0.396 5.137 4.740 0.001 0.000 0.275 139 N C -0.680 174.815 175.510 -0.025 0.000 1.019 139 N CA -0.768 52.277 53.050 -0.008 0.000 0.941 139 N CB 1.692 40.187 38.487 0.013 0.000 1.123 139 N HN 0.365 nan 8.380 nan 0.000 0.486 140 I N 2.806 123.359 120.570 -0.027 0.000 2.278 140 I HA 0.162 4.332 4.170 0.001 0.000 0.296 140 I C 1.008 177.089 176.117 -0.060 0.000 1.121 140 I CA 0.031 61.311 61.300 -0.033 0.000 1.267 140 I CB -0.482 37.510 38.000 -0.014 0.000 1.447 140 I HN 0.637 nan 8.210 nan 0.000 0.509 141 A N 5.058 127.827 122.820 -0.084 0.000 3.802 141 A HA 0.709 5.030 4.320 0.001 0.000 0.184 141 A C 0.611 178.110 177.584 -0.141 0.000 1.893 141 A CA 0.290 52.247 52.037 -0.133 0.000 1.357 141 A CB 0.348 19.262 19.000 -0.143 0.000 1.178 141 A HN 0.608 nan 8.150 nan 0.000 0.371 142 S N -5.302 110.292 115.700 -0.177 0.000 2.710 142 S HA 0.413 4.884 4.470 0.001 0.000 0.274 142 S C 0.340 174.736 174.600 -0.340 0.000 1.029 142 S CA 0.598 58.672 58.200 -0.210 0.000 0.864 142 S CB 0.174 63.329 63.200 -0.075 0.000 1.103 142 S HN 1.789 nan 8.310 nan 0.000 0.460 143 A N 1.039 123.500 122.820 -0.598 0.000 2.019 143 A HA -0.000 4.320 4.320 0.001 0.000 0.219 143 A C 1.309 178.518 177.584 -0.624 0.000 1.164 143 A CA 1.962 53.511 52.037 -0.813 0.000 0.644 143 A CB -1.149 16.853 19.000 -1.665 0.000 0.805 143 A HN 0.891 nan 8.150 nan 0.000 0.449 144 H N -1.248 117.574 119.070 -0.413 0.000 2.563 144 H HA 0.106 4.661 4.556 -0.001 0.000 0.272 144 H C 1.906 177.170 175.328 -0.108 0.000 1.005 144 H CA 0.144 56.109 56.048 -0.138 0.000 1.171 144 H CB 0.188 29.999 29.762 0.081 0.000 1.351 144 H HN 0.521 nan 8.280 nan 0.000 0.602 145 G N -0.699 107.978 108.800 -0.205 0.000 3.088 145 G HA2 0.065 4.025 3.960 0.001 0.000 0.217 145 G HA3 0.065 4.025 3.960 0.001 0.000 0.217 145 G C 1.006 175.414 174.900 -0.819 0.000 1.159 145 G CA -0.021 44.829 45.100 -0.416 0.000 0.760 145 G HN 0.280 nan 8.290 nan 0.000 0.550 146 L N -0.400 120.514 121.223 -0.515 0.000 2.730 146 L HA 0.304 4.645 4.340 0.001 0.000 0.236 146 L C 0.601 177.435 176.870 -0.060 0.000 1.061 146 L CA 0.029 54.658 54.840 -0.351 0.000 0.898 146 L CB 0.696 42.623 42.059 -0.220 0.000 1.270 146 L HN 0.109 nan 8.230 nan 0.000 0.500 147 V N -3.457 116.489 119.914 0.053 0.000 3.156 147 V HA 0.968 5.088 4.120 0.001 0.000 0.310 147 V C -0.724 175.577 176.094 0.345 0.000 1.234 147 V CA -0.632 61.792 62.300 0.206 0.000 1.065 147 V CB 1.551 33.470 31.823 0.160 0.000 1.088 147 V HN -0.048 nan 8.190 nan 0.000 0.451 148 A N -0.009 122.998 122.820 0.311 0.000 2.387 148 A HA 0.981 5.301 4.320 0.001 0.000 0.298 148 A C -0.334 177.463 177.584 0.355 0.000 1.165 148 A CA -0.608 51.614 52.037 0.308 0.000 0.814 148 A CB 1.810 20.895 19.000 0.141 0.000 1.357 148 A HN 1.189 nan 8.150 nan 0.000 0.443 149 S N -0.734 115.110 115.700 0.239 0.000 2.540 149 S HA 0.664 5.134 4.470 0.001 0.000 0.275 149 S C -0.090 174.582 174.600 0.120 0.000 1.123 149 S CA -0.011 58.337 58.200 0.247 0.000 0.907 149 S CB 1.678 65.125 63.200 0.412 0.000 1.081 149 S HN 1.575 nan 8.310 nan 0.000 0.476 150 A N 2.175 125.071 122.820 0.127 0.000 2.483 150 A HA 0.434 4.754 4.320 0.001 0.000 0.238 150 A C 0.837 178.482 177.584 0.102 0.000 1.070 150 A CA 0.266 52.362 52.037 0.099 0.000 0.770 150 A CB -0.538 18.517 19.000 0.091 0.000 1.008 150 A HN 1.110 nan 8.150 nan 0.000 0.497 151 N N -0.511 118.256 118.700 0.112 0.000 2.878 151 N HA -0.160 4.580 4.740 0.001 0.000 0.247 151 N C -0.346 175.289 175.510 0.208 0.000 1.021 151 N CA 1.354 54.498 53.050 0.158 0.000 0.873 151 N CB -0.765 37.792 38.487 0.116 0.000 1.128 151 N HN 0.740 nan 8.380 nan 0.000 0.571 152 K N 0.380 120.861 120.400 0.135 0.000 3.084 152 K HA 0.161 4.482 4.320 0.001 0.000 0.210 152 K C 1.141 177.785 176.600 0.073 0.000 1.137 152 K CA 0.260 56.621 56.287 0.123 0.000 1.010 152 K CB 0.684 33.143 32.500 -0.068 0.000 0.806 152 K HN 0.241 nan 8.250 nan 0.000 0.460 153 S N 0.342 116.052 115.700 0.016 0.000 2.359 153 S HA -0.267 4.203 4.470 0.001 0.000 0.223 153 S C 2.244 176.811 174.600 -0.055 0.000 1.039 153 S CA 1.336 59.509 58.200 -0.046 0.000 1.042 153 S CB -0.272 62.875 63.200 -0.088 0.000 0.915 153 S HN 0.364 nan 8.310 nan 0.000 0.439 154 A N 0.745 123.410 122.820 -0.259 0.000 1.883 154 A HA -0.064 4.257 4.320 0.001 0.000 0.217 154 A C 2.122 179.572 177.584 -0.224 0.000 1.186 154 A CA 1.703 53.491 52.037 -0.415 0.000 0.624 154 A CB -1.361 17.449 19.000 -0.317 0.000 0.822 154 A HN 0.684 nan 8.150 nan 0.000 0.444 155 Y N 0.476 120.704 120.300 -0.121 0.000 2.145 155 Y HA -0.189 4.362 4.550 0.001 0.000 0.286 155 Y C 2.418 178.268 175.900 -0.083 0.000 1.145 155 Y CA 2.100 60.154 58.100 -0.077 0.000 1.148 155 Y CB -0.196 38.254 38.460 -0.016 0.000 0.981 155 Y HN 0.081 nan 8.280 nan 0.000 0.507 156 V N 0.231 120.188 119.914 0.071 0.000 2.358 156 V HA -0.317 3.804 4.120 0.001 0.000 0.246 156 V C 2.627 178.729 176.094 0.013 0.000 1.047 156 V CA 1.702 64.039 62.300 0.061 0.000 1.035 156 V CB -1.571 30.272 31.823 0.034 0.000 0.658 156 V HN 0.559 nan 8.190 nan 0.000 0.452 157 A N 0.155 122.924 122.820 -0.085 0.000 1.877 157 A HA -0.140 4.181 4.320 0.001 0.000 0.216 157 A C 2.430 179.937 177.584 -0.128 0.000 1.186 157 A CA 2.232 54.205 52.037 -0.107 0.000 0.620 157 A CB -0.821 18.122 19.000 -0.095 0.000 0.822 157 A HN 0.571 nan 8.150 nan 0.000 0.443 158 A N -0.564 122.114 122.820 -0.238 0.000 1.898 158 A HA -0.116 4.205 4.320 0.001 0.000 0.216 158 A C 2.099 179.561 177.584 -0.203 0.000 1.181 158 A CA 1.757 53.643 52.037 -0.252 0.000 0.620 158 A CB -0.327 18.483 19.000 -0.318 0.000 0.819 158 A HN 0.340 nan 8.150 nan 0.000 0.442 159 K N -0.491 119.764 120.400 -0.240 0.000 2.057 159 K HA -0.146 4.175 4.320 0.001 0.000 0.207 159 K C 1.840 178.376 176.600 -0.107 0.000 1.049 159 K CA 1.865 58.017 56.287 -0.226 0.000 0.931 159 K CB -0.738 31.586 32.500 -0.294 0.000 0.714 159 K HN 0.684 nan 8.250 nan 0.000 0.440 160 H N -0.205 118.790 119.070 -0.126 0.000 2.353 160 H HA -0.065 4.491 4.556 0.000 0.000 0.300 160 H C 2.080 177.371 175.328 -0.062 0.000 1.090 160 H CA 1.840 57.843 56.048 -0.075 0.000 1.327 160 H CB -0.557 29.175 29.762 -0.049 0.000 1.383 160 H HN 0.391 nan 8.280 nan 0.000 0.508 161 G N -0.223 108.604 108.800 0.046 0.000 2.442 161 G HA2 -0.232 3.728 3.960 0.001 0.000 0.219 161 G HA3 -0.232 3.728 3.960 0.001 0.000 0.219 161 G C 1.817 176.727 174.900 0.016 0.000 1.141 161 G CA 1.226 46.330 45.100 0.007 0.000 0.763 161 G HN 0.313 nan 8.290 nan 0.000 0.554 162 V N 0.363 120.260 119.914 -0.028 0.000 2.358 162 V HA -0.152 3.968 4.120 0.001 0.000 0.246 162 V C 3.002 179.119 176.094 0.038 0.000 1.047 162 V CA 1.362 63.664 62.300 0.002 0.000 1.035 162 V CB -0.289 31.494 31.823 -0.067 0.000 0.658 162 V HN 0.251 nan 8.190 nan 0.000 0.452 163 V N 0.970 120.866 119.914 -0.028 0.000 2.332 163 V HA -0.209 3.912 4.120 0.001 0.000 0.248 163 V C 2.613 178.703 176.094 -0.008 0.000 1.055 163 V CA 2.316 64.587 62.300 -0.047 0.000 1.038 163 V CB -1.337 30.413 31.823 -0.123 0.000 0.651 163 V HN 0.616 nan 8.190 nan 0.000 0.450 164 G N -1.259 107.554 108.800 0.021 0.000 2.402 164 G HA2 -0.296 3.665 3.960 0.001 0.000 0.216 164 G HA3 -0.296 3.665 3.960 0.001 0.000 0.216 164 G C 1.560 176.491 174.900 0.052 0.000 1.162 164 G CA 0.862 45.980 45.100 0.031 0.000 0.777 164 G HN 0.476 nan 8.290 nan 0.000 0.539 165 F N 2.158 122.080 119.950 -0.047 0.000 2.171 165 F HA -0.062 4.465 4.527 0.001 0.000 0.300 165 F C 2.816 178.596 175.800 -0.033 0.000 1.090 165 F CA 1.948 59.925 58.000 -0.038 0.000 1.293 165 F CB -0.395 38.586 39.000 -0.033 0.000 1.013 165 F HN 0.097 nan 8.300 nan 0.000 0.486 166 T N 0.453 115.026 114.554 0.032 0.000 2.788 166 T HA -0.197 4.153 4.350 0.001 0.000 0.268 166 T C 1.919 176.542 174.700 -0.127 0.000 1.044 166 T CA 1.718 63.786 62.100 -0.053 0.000 1.139 166 T CB -0.207 68.657 68.868 -0.007 0.000 0.867 166 T HN 0.266 nan 8.240 nan 0.000 0.454 167 K N 0.522 120.862 120.400 -0.100 0.000 2.057 167 K HA -0.011 4.310 4.320 0.001 0.000 0.206 167 K C 2.296 178.813 176.600 -0.140 0.000 1.050 167 K CA 0.884 57.111 56.287 -0.100 0.000 0.935 167 K CB -0.308 32.152 32.500 -0.067 0.000 0.715 167 K HN 0.161 nan 8.250 nan 0.000 0.439 168 V N 1.319 121.117 119.914 -0.194 0.000 2.427 168 V HA -0.208 3.912 4.120 0.001 0.000 0.248 168 V C 2.078 178.003 176.094 -0.281 0.000 1.051 168 V CA 1.954 64.119 62.300 -0.225 0.000 1.048 168 V CB -0.600 31.070 31.823 -0.255 0.000 0.666 168 V HN 0.381 nan 8.190 nan 0.000 0.456 169 T N 0.685 114.999 114.554 -0.400 0.000 2.708 169 T HA -0.173 4.178 4.350 0.001 0.000 0.266 169 T C 2.112 176.693 174.700 -0.199 0.000 1.037 169 T CA 1.658 63.551 62.100 -0.345 0.000 1.146 169 T CB -0.450 68.204 68.868 -0.357 0.000 0.865 169 T HN 0.566 nan 8.240 nan 0.000 0.435 170 A N 1.256 123.975 122.820 -0.167 0.000 1.908 170 A HA -0.003 4.318 4.320 0.001 0.000 0.218 170 A C 2.288 179.809 177.584 -0.105 0.000 1.181 170 A CA 1.249 53.213 52.037 -0.122 0.000 0.627 170 A CB -0.829 18.109 19.000 -0.103 0.000 0.818 170 A HN 0.495 nan 8.150 nan 0.000 0.445 171 L N -1.043 120.115 121.223 -0.107 0.000 2.217 171 L HA -0.111 4.229 4.340 0.001 0.000 0.211 171 L C 2.323 179.145 176.870 -0.081 0.000 1.107 171 L CA 1.152 55.941 54.840 -0.085 0.000 0.783 171 L CB -0.446 41.565 42.059 -0.080 0.000 0.919 171 L HN 0.455 nan 8.230 nan 0.000 0.442 172 E N -0.578 119.563 120.200 -0.098 0.000 2.371 172 E HA -0.100 4.250 4.350 0.001 0.000 0.194 172 E C 1.611 178.167 176.600 -0.073 0.000 1.012 172 E CA 1.367 57.717 56.400 -0.082 0.000 0.860 172 E CB 0.203 29.847 29.700 -0.093 0.000 0.811 172 E HN 0.507 nan 8.360 nan 0.000 0.502 173 T N -2.361 112.143 114.554 -0.083 0.000 3.044 173 T HA 0.399 4.749 4.350 0.001 0.000 0.260 173 T C 0.735 175.393 174.700 -0.070 0.000 1.019 173 T CA -0.118 61.936 62.100 -0.076 0.000 0.921 173 T CB 0.420 69.233 68.868 -0.092 0.000 1.053 173 T HN 0.061 nan 8.240 nan 0.000 0.533 174 A N 0.962 123.742 122.820 -0.067 0.000 2.591 174 A HA 0.454 4.775 4.320 0.001 0.000 0.244 174 A C 1.820 179.377 177.584 -0.046 0.000 1.031 174 A CA 0.610 52.612 52.037 -0.058 0.000 0.767 174 A CB -1.252 17.717 19.000 -0.051 0.000 0.942 174 A HN 1.635 nan 8.150 nan 0.000 0.514 175 G N 1.560 110.334 108.800 -0.044 0.000 2.184 175 G HA2 -0.303 3.658 3.960 0.001 0.000 0.264 175 G HA3 -0.303 3.658 3.960 0.001 0.000 0.264 175 G C 0.527 175.411 174.900 -0.027 0.000 0.975 175 G CA 0.757 45.838 45.100 -0.031 0.000 0.642 175 G HN 0.924 nan 8.290 nan 0.000 0.536 176 Q N -0.148 119.629 119.800 -0.037 0.000 2.228 176 Q HA 0.421 4.761 4.340 0.001 0.000 0.211 176 Q C 1.731 177.714 176.000 -0.028 0.000 0.890 176 Q CA 0.318 56.104 55.803 -0.028 0.000 0.953 176 Q CB 0.356 29.073 28.738 -0.035 0.000 1.053 176 Q HN 1.450 nan 8.270 nan 0.000 0.471 177 G N 1.451 110.231 108.800 -0.032 0.000 2.153 177 G HA2 -0.276 3.685 3.960 0.001 0.000 0.252 177 G HA3 -0.276 3.685 3.960 0.001 0.000 0.252 177 G C 0.049 174.848 174.900 -0.168 0.000 0.994 177 G CA 0.128 45.212 45.100 -0.028 0.000 0.698 177 G HN 0.392 nan 8.290 nan 0.000 0.521 178 I N 0.994 121.461 120.570 -0.171 0.000 2.509 178 I HA 0.616 4.787 4.170 0.001 0.000 0.293 178 I C 0.313 176.314 176.117 -0.193 0.000 1.020 178 I CA -0.411 60.746 61.300 -0.238 0.000 1.088 178 I CB 2.428 40.327 38.000 -0.169 0.000 1.267 178 I HN 0.236 nan 8.210 nan 0.000 0.430 179 T N 2.117 116.540 114.554 -0.219 0.000 2.893 179 T HA 0.870 5.221 4.350 0.001 0.000 0.291 179 T C -0.803 173.809 174.700 -0.146 0.000 1.028 179 T CA -0.851 61.151 62.100 -0.164 0.000 0.995 179 T CB 2.111 70.883 68.868 -0.160 0.000 1.051 179 T HN 0.714 nan 8.240 nan 0.000 0.470 180 A N 3.137 125.887 122.820 -0.117 0.000 2.335 180 A HA 0.797 5.118 4.320 0.001 0.000 0.304 180 A C -0.615 176.921 177.584 -0.080 0.000 1.118 180 A CA -0.858 51.121 52.037 -0.096 0.000 0.757 180 A CB 0.828 19.767 19.000 -0.102 0.000 1.188 180 A HN 0.829 nan 8.150 nan 0.000 0.460 181 N N 0.102 118.763 118.700 -0.065 0.000 2.571 181 N HA 0.768 5.508 4.740 0.001 0.000 0.273 181 N C -1.021 174.466 175.510 -0.038 0.000 1.340 181 N CA -0.403 52.616 53.050 -0.052 0.000 0.789 181 N CB 2.469 40.924 38.487 -0.053 0.000 1.514 181 N HN 0.826 nan 8.380 nan 0.000 0.499 182 A N 0.949 123.746 122.820 -0.038 0.000 2.343 182 A HA 0.639 4.960 4.320 0.001 0.000 0.308 182 A C -0.565 176.992 177.584 -0.044 0.000 1.092 182 A CA -0.576 51.437 52.037 -0.041 0.000 0.751 182 A CB 0.543 19.512 19.000 -0.052 0.000 1.203 182 A HN 0.578 nan 8.150 nan 0.000 0.452 183 I N 1.441 121.988 120.570 -0.039 0.000 2.365 183 I HA 0.241 4.411 4.170 0.001 0.000 0.291 183 I C -0.523 175.554 176.117 -0.068 0.000 1.004 183 I CA -0.294 60.984 61.300 -0.036 0.000 1.311 183 I CB 1.397 39.389 38.000 -0.014 0.000 1.401 183 I HN 0.576 nan 8.210 nan 0.000 0.491 184 C N 7.664 126.909 119.300 -0.091 0.000 2.357 184 C HA 0.365 4.825 4.460 0.001 0.000 0.300 184 C C -2.240 172.650 174.990 -0.165 0.000 1.074 184 C CA -1.585 57.343 59.018 -0.150 0.000 1.566 184 C CB -0.335 27.291 27.740 -0.191 0.000 1.791 184 C HN 0.455 nan 8.230 nan 0.000 0.415 185 P HA 0.322 nan 4.420 nan 0.000 0.274 185 P C 0.489 177.657 177.300 -0.219 0.000 1.231 185 P CA 0.552 63.589 63.100 -0.105 0.000 0.790 185 P CB 0.828 32.511 31.700 -0.028 0.000 0.951 186 G N 0.265 108.996 108.800 -0.116 0.000 2.773 186 G HA2 0.252 4.212 3.960 0.001 0.000 0.186 186 G HA3 0.252 4.212 3.960 0.001 0.000 0.186 186 G C -1.082 173.845 174.900 0.046 0.000 1.411 186 G CA -0.820 44.211 45.100 -0.114 0.000 1.054 186 G HN 0.404 nan 8.290 nan 0.000 0.579 187 W N -0.787 120.731 121.300 0.364 0.000 2.193 187 W HA 0.441 5.099 4.660 -0.003 0.000 0.338 187 W C -0.261 176.478 176.519 0.367 0.000 1.310 187 W CA -0.310 57.227 57.345 0.320 0.000 1.243 187 W CB 0.782 30.335 29.460 0.155 0.000 1.165 187 W HN 0.059 nan 8.180 nan 0.000 0.566 188 V N 4.073 124.410 119.914 0.706 0.000 2.623 188 V HA 0.418 4.538 4.120 0.001 0.000 0.304 188 V C -0.051 176.238 176.094 0.325 0.000 1.054 188 V CA -1.292 61.298 62.300 0.483 0.000 0.882 188 V CB 1.427 33.411 31.823 0.269 0.000 1.002 188 V HN 0.605 nan 8.190 nan 0.000 0.424 216 L N 2.095 123.152 121.223 -0.277 0.000 2.693 216 L HA 0.236 4.577 4.340 0.001 0.000 0.235 216 L C 2.425 179.129 176.870 -0.276 0.000 1.127 216 L CA 1.874 56.456 54.840 -0.429 0.000 0.914 216 L CB 0.727 42.439 42.059 -0.579 0.000 1.193 216 L HN 1.064 nan 8.230 nan 0.000 0.502 217 S N -1.702 113.880 115.700 -0.196 0.000 2.447 217 S HA -0.197 4.274 4.470 0.001 0.000 0.233 217 S C 1.789 176.300 174.600 -0.148 0.000 1.006 217 S CA 1.094 59.206 58.200 -0.146 0.000 0.957 217 S CB -0.412 62.725 63.200 -0.105 0.000 0.773 217 S HN 0.630 nan 8.310 nan 0.000 0.507 218 E N 1.106 121.214 120.200 -0.154 0.000 2.153 218 E HA -0.151 4.199 4.350 0.001 0.000 0.194 218 E C 1.476 177.939 176.600 -0.227 0.000 0.988 218 E CA 0.978 57.295 56.400 -0.139 0.000 0.811 218 E CB 0.117 29.762 29.700 -0.091 0.000 0.746 218 E HN 0.395 nan 8.360 nan 0.000 0.466 219 K N -0.568 119.624 120.400 -0.346 0.000 2.462 219 K HA 0.098 4.419 4.320 0.001 0.000 0.201 219 K C 0.323 176.457 176.600 -0.776 0.000 1.268 219 K CA 0.063 55.840 56.287 -0.850 0.000 0.933 219 K CB 0.636 32.211 32.500 -1.540 0.000 1.162 219 K HN -0.003 nan 8.250 nan 0.000 0.527 220 Q N 1.936 121.530 119.800 -0.342 0.000 2.431 220 Q HA 0.181 4.522 4.340 0.001 0.000 0.249 220 Q C -2.228 173.714 176.000 -0.097 0.000 1.025 220 Q CA -2.046 53.686 55.803 -0.119 0.000 0.835 220 Q CB 1.717 30.486 28.738 0.052 0.000 1.207 220 Q HN -0.168 nan 8.270 nan 0.000 0.490 221 P HA -0.271 nan 4.420 nan 0.000 0.214 221 P C 1.166 178.444 177.300 -0.037 0.000 1.169 221 P CA 1.964 65.035 63.100 -0.048 0.000 0.908 221 P CB 0.123 31.811 31.700 -0.021 0.000 0.791 222 S N -0.422 115.268 115.700 -0.015 0.000 2.441 222 S HA -0.205 4.266 4.470 0.001 0.000 0.242 222 S C 1.309 175.892 174.600 -0.028 0.000 1.018 222 S CA 1.278 59.473 58.200 -0.009 0.000 0.988 222 S CB -1.588 61.620 63.200 0.012 0.000 0.778 222 S HN 0.143 nan 8.310 nan 0.000 0.498 223 L N -0.846 120.338 121.223 -0.065 0.000 4.232 223 L HA -0.223 4.118 4.340 0.001 0.000 0.415 223 L C -0.321 176.494 176.870 -0.090 0.000 1.168 223 L CA 0.759 55.538 54.840 -0.101 0.000 0.966 223 L CB -2.121 39.900 42.059 -0.064 0.000 2.052 223 L HN 0.571 nan 8.230 nan 0.000 0.887 224 Q N -0.590 119.170 119.800 -0.066 0.000 2.321 224 Q HA 0.553 4.893 4.340 0.001 0.000 0.270 224 Q C -0.445 175.571 176.000 0.025 0.000 1.032 224 Q CA -0.759 55.054 55.803 0.016 0.000 0.784 224 Q CB 1.763 30.535 28.738 0.056 0.000 1.264 224 Q HN 0.007 nan 8.270 nan 0.000 0.448 225 F N 0.724 120.730 119.950 0.093 0.000 2.490 225 F HA 0.090 4.619 4.527 0.003 0.000 0.336 225 F C 0.636 176.510 175.800 0.123 0.000 1.178 225 F CA -0.243 57.840 58.000 0.137 0.000 1.301 225 F CB 0.490 39.559 39.000 0.115 0.000 1.175 225 F HN 0.199 nan 8.300 nan 0.000 0.593 226 V N 0.860 120.979 119.914 0.343 0.000 2.785 226 V HA 0.404 4.524 4.120 0.001 0.000 0.300 226 V C 0.166 176.382 176.094 0.203 0.000 1.062 226 V CA -0.558 61.872 62.300 0.217 0.000 1.029 226 V CB 1.642 33.570 31.823 0.175 0.000 1.024 226 V HN 0.887 nan 8.190 nan 0.000 0.477 227 T N 0.890 115.525 114.554 0.135 0.000 2.912 227 T HA 0.460 4.810 4.350 0.001 0.000 0.288 227 T C -2.214 172.534 174.700 0.080 0.000 1.030 227 T CA -2.130 60.033 62.100 0.105 0.000 1.020 227 T CB 2.098 71.016 68.868 0.083 0.000 1.056 227 T HN 0.354 nan 8.240 nan 0.000 0.480 228 P HA -0.056 nan 4.420 nan 0.000 0.218 228 P C 1.094 178.422 177.300 0.047 0.000 1.148 228 P CA 0.966 64.099 63.100 0.055 0.000 0.822 228 P CB 0.143 31.871 31.700 0.047 0.000 0.784 229 E N -0.387 119.840 120.200 0.046 0.000 2.051 229 E HA -0.191 4.159 4.350 0.001 0.000 0.192 229 E C 2.140 178.765 176.600 0.041 0.000 0.991 229 E CA 1.303 57.727 56.400 0.040 0.000 0.799 229 E CB -0.914 28.810 29.700 0.040 0.000 0.748 229 E HN 0.381 nan 8.360 nan 0.000 0.449 230 Q N 0.099 119.927 119.800 0.047 0.000 2.061 230 Q HA -0.122 4.218 4.340 0.001 0.000 0.204 230 Q C 2.346 178.373 176.000 0.044 0.000 0.984 230 Q CA 1.233 57.062 55.803 0.044 0.000 0.846 230 Q CB -0.294 28.475 28.738 0.051 0.000 0.902 230 Q HN 0.271 nan 8.270 nan 0.000 0.421 231 L N 0.084 121.335 121.223 0.048 0.000 2.079 231 L HA -0.150 4.191 4.340 0.001 0.000 0.210 231 L C 2.424 179.318 176.870 0.041 0.000 1.081 231 L CA 1.126 55.992 54.840 0.043 0.000 0.752 231 L CB -0.881 41.204 42.059 0.044 0.000 0.896 231 L HN 0.371 nan 8.230 nan 0.000 0.433 232 G N -0.224 108.598 108.800 0.037 0.000 2.421 232 G HA2 -0.194 3.767 3.960 0.001 0.000 0.216 232 G HA3 -0.194 3.767 3.960 0.001 0.000 0.216 232 G C 1.600 176.523 174.900 0.039 0.000 1.171 232 G CA 0.716 45.834 45.100 0.031 0.000 0.775 232 G HN 0.479 nan 8.290 nan 0.000 0.543 233 G N 0.172 108.998 108.800 0.042 0.000 2.442 233 G HA2 -0.152 3.808 3.960 0.001 0.000 0.219 233 G HA3 -0.152 3.808 3.960 0.001 0.000 0.219 233 G C 1.832 176.784 174.900 0.086 0.000 1.141 233 G CA 1.756 46.888 45.100 0.053 0.000 0.763 233 G HN 0.396 nan 8.290 nan 0.000 0.554 234 T N 1.539 116.142 114.554 0.081 0.000 2.777 234 T HA 0.062 4.413 4.350 0.001 0.000 0.266 234 T C 2.814 177.595 174.700 0.134 0.000 1.040 234 T CA 1.357 63.529 62.100 0.120 0.000 1.141 234 T CB -0.305 68.612 68.868 0.081 0.000 0.868 234 T HN 0.370 nan 8.240 nan 0.000 0.444 235 A N 1.009 123.875 122.820 0.077 0.000 1.933 235 A HA -0.032 4.289 4.320 0.001 0.000 0.218 235 A C 2.570 180.183 177.584 0.048 0.000 1.175 235 A CA 1.180 53.246 52.037 0.047 0.000 0.628 235 A CB -0.991 18.025 19.000 0.026 0.000 0.814 235 A HN 0.350 nan 8.150 nan 0.000 0.444 236 V N -1.033 118.923 119.914 0.068 0.000 2.343 236 V HA -0.242 3.879 4.120 0.001 0.000 0.247 236 V C 2.266 178.420 176.094 0.099 0.000 1.051 236 V CA 2.161 64.502 62.300 0.068 0.000 1.036 236 V CB -0.936 30.928 31.823 0.068 0.000 0.654 236 V HN 0.657 nan 8.190 nan 0.000 0.451 237 F N 0.657 120.612 119.950 0.008 0.000 2.075 237 F HA -0.176 4.352 4.527 0.001 0.000 0.297 237 F C 2.049 177.856 175.800 0.011 0.000 1.113 237 F CA 1.672 59.677 58.000 0.009 0.000 1.218 237 F CB -0.501 38.502 39.000 0.005 0.000 0.984 237 F HN 0.031 nan 8.300 nan 0.000 0.472 238 L N -0.027 121.051 121.223 -0.241 0.000 2.187 238 L HA -0.192 4.149 4.340 0.001 0.000 0.213 238 L C 2.596 179.321 176.870 -0.241 0.000 1.100 238 L CA 1.090 55.732 54.840 -0.331 0.000 0.765 238 L CB -1.096 40.891 42.059 -0.121 0.000 0.904 238 L HN 0.308 nan 8.230 nan 0.000 0.437 239 A N -0.513 122.232 122.820 -0.125 0.000 2.072 239 A HA -0.000 4.320 4.320 0.001 0.000 0.216 239 A C 1.554 179.130 177.584 -0.013 0.000 1.156 239 A CA 0.636 52.648 52.037 -0.042 0.000 0.701 239 A CB -0.268 18.738 19.000 0.011 0.000 0.816 239 A HN 0.456 nan 8.150 nan 0.000 0.458 240 S N -0.071 115.579 115.700 -0.083 0.000 2.617 240 S HA 0.118 4.589 4.470 0.001 0.000 0.259 240 S C 0.255 174.819 174.600 -0.060 0.000 1.301 240 S CA 0.092 58.267 58.200 -0.041 0.000 0.984 240 S CB 0.465 63.662 63.200 -0.005 0.000 0.954 240 S HN 0.343 nan 8.310 nan 0.000 0.572 241 D N 0.539 120.936 120.400 -0.005 0.000 2.347 241 D HA 0.099 4.739 4.640 0.001 0.000 0.213 241 D C 1.895 178.185 176.300 -0.017 0.000 0.985 241 D CA 0.980 54.985 54.000 0.008 0.000 0.879 241 D CB -0.396 40.420 40.800 0.027 0.000 0.919 241 D HN 0.676 nan 8.370 nan 0.000 0.526 242 A N 0.917 123.727 122.820 -0.016 0.000 2.121 242 A HA 0.119 4.440 4.320 0.001 0.000 0.218 242 A C 1.912 179.462 177.584 -0.057 0.000 1.154 242 A CA 1.235 53.303 52.037 0.052 0.000 0.679 242 A CB -0.001 19.155 19.000 0.259 0.000 0.795 242 A HN 0.180 nan 8.150 nan 0.000 0.458 243 A N -1.025 121.611 122.820 -0.308 0.000 2.630 243 A HA 0.645 4.966 4.320 0.001 0.000 0.290 243 A C 1.615 179.075 177.584 -0.205 0.000 1.267 243 A CA 0.696 52.496 52.037 -0.395 0.000 0.950 243 A CB -0.538 17.933 19.000 -0.882 0.000 1.144 243 A HN 0.749 nan 8.150 nan 0.000 0.527 244 A N -0.665 122.090 122.820 -0.108 0.000 2.070 244 A HA -0.095 4.226 4.320 0.001 0.000 0.220 244 A C 1.664 179.211 177.584 -0.062 0.000 1.159 244 A CA 1.222 53.221 52.037 -0.063 0.000 0.656 244 A CB -0.066 18.927 19.000 -0.011 0.000 0.800 244 A HN 0.384 nan 8.150 nan 0.000 0.453 245 Q N -0.752 119.016 119.800 -0.052 0.000 2.172 245 Q HA 0.363 4.704 4.340 0.001 0.000 0.217 245 Q C -0.569 175.406 176.000 -0.042 0.000 0.832 245 Q CA 0.128 55.908 55.803 -0.039 0.000 1.010 245 Q CB 0.438 29.166 28.738 -0.017 0.000 1.133 245 Q HN 0.652 nan 8.270 nan 0.000 0.489 246 I N 1.028 121.558 120.570 -0.066 0.000 2.306 246 I HA 0.257 4.428 4.170 0.001 0.000 0.288 246 I C -0.097 175.974 176.117 -0.076 0.000 1.036 246 I CA -0.114 61.152 61.300 -0.057 0.000 1.221 246 I CB 1.312 39.271 38.000 -0.068 0.000 1.385 246 I HN -0.216 nan 8.210 nan 0.000 0.472 247 T N 3.452 117.969 114.554 -0.061 0.000 2.982 247 T HA 0.522 4.873 4.350 0.001 0.000 0.321 247 T C 0.324 174.986 174.700 -0.063 0.000 1.229 247 T CA 0.312 62.369 62.100 -0.073 0.000 1.044 247 T CB 1.442 70.259 68.868 -0.084 0.000 1.184 247 T HN 0.896 nan 8.240 nan 0.000 0.477 248 G N 2.679 111.438 108.800 -0.069 0.000 2.147 248 G HA2 -0.190 3.771 3.960 0.001 0.000 0.244 248 G HA3 -0.190 3.771 3.960 0.001 0.000 0.244 248 G C 0.099 174.968 174.900 -0.053 0.000 1.005 248 G CA 0.573 45.633 45.100 -0.066 0.000 0.713 248 G HN 1.098 nan 8.290 nan 0.000 0.515 249 T N -0.289 114.237 114.554 -0.046 0.000 2.910 249 T HA 0.803 5.154 4.350 0.001 0.000 0.287 249 T C 0.204 174.880 174.700 -0.039 0.000 1.050 249 T CA 0.056 62.134 62.100 -0.037 0.000 1.011 249 T CB 2.004 70.858 68.868 -0.023 0.000 1.195 249 T HN 0.983 nan 8.240 nan 0.000 0.540 250 T N -1.570 112.961 114.554 -0.040 0.000 2.885 250 T HA 0.702 5.052 4.350 0.001 0.000 0.285 250 T C -0.928 173.754 174.700 -0.031 0.000 1.019 250 T CA -0.743 61.328 62.100 -0.048 0.000 1.010 250 T CB 1.225 70.047 68.868 -0.076 0.000 1.022 250 T HN 0.359 nan 8.240 nan 0.000 0.466 251 V N 2.762 122.660 119.914 -0.026 0.000 2.349 251 V HA 0.416 4.537 4.120 0.001 0.000 0.284 251 V C 0.069 176.146 176.094 -0.029 0.000 1.014 251 V CA -0.776 61.520 62.300 -0.006 0.000 0.826 251 V CB 1.409 33.251 31.823 0.032 0.000 1.009 251 V HN 1.092 nan 8.190 nan 0.000 0.431 252 S N 3.933 119.610 115.700 -0.038 0.000 2.474 252 S HA 0.420 4.891 4.470 0.001 0.000 0.276 252 S C 0.084 174.667 174.600 -0.029 0.000 1.227 252 S CA -0.376 57.789 58.200 -0.058 0.000 1.050 252 S CB 1.282 64.441 63.200 -0.068 0.000 0.939 252 S HN 0.481 nan 8.310 nan 0.000 0.490 253 V N 4.075 123.970 119.914 -0.031 0.000 2.260 253 V HA 0.254 4.375 4.120 0.001 0.000 0.263 253 V C -0.271 175.829 176.094 0.011 0.000 1.036 253 V CA -0.582 61.719 62.300 0.002 0.000 0.874 253 V CB 0.290 32.121 31.823 0.012 0.000 1.116 253 V HN 0.968 nan 8.190 nan 0.000 0.454 254 D N 0.761 121.179 120.400 0.030 0.000 2.582 254 D HA 0.199 4.840 4.640 0.001 0.000 0.246 254 D C 1.304 177.696 176.300 0.153 0.000 1.334 254 D CA 0.211 54.267 54.000 0.092 0.000 0.805 254 D CB 0.433 41.264 40.800 0.052 0.000 1.087 254 D HN 0.492 nan 8.370 nan 0.000 0.499 255 G N 0.431 109.289 108.800 0.097 0.000 2.390 255 G HA2 0.024 3.985 3.960 0.001 0.000 0.299 255 G HA3 0.024 3.985 3.960 0.001 0.000 0.299 255 G C 1.243 176.192 174.900 0.083 0.000 1.002 255 G CA 0.601 45.749 45.100 0.080 0.000 0.979 255 G HN 1.437 nan 8.290 nan 0.000 0.513 256 G N -2.027 106.828 108.800 0.091 0.000 2.176 256 G HA2 -0.347 3.614 3.960 0.001 0.000 0.253 256 G HA3 -0.347 3.614 3.960 0.001 0.000 0.253 256 G C 1.303 176.290 174.900 0.144 0.000 0.979 256 G CA 0.932 46.084 45.100 0.087 0.000 0.641 256 G HN 1.202 nan 8.290 nan 0.000 0.530 257 W N 2.183 123.461 121.300 -0.036 0.000 2.315 257 W HA -0.201 4.464 4.660 0.010 0.000 0.323 257 W C 2.387 178.879 176.519 -0.045 0.000 1.233 257 W CA 3.548 60.863 57.345 -0.051 0.000 1.267 257 W CB -1.117 28.278 29.460 -0.109 0.000 1.160 257 W HN 0.633 nan 8.180 nan 0.000 0.474 258 T N -1.415 113.316 114.554 0.295 0.000 3.113 258 T HA 0.253 4.604 4.350 0.001 0.000 0.256 258 T C 1.899 176.662 174.700 0.103 0.000 1.131 258 T CA 0.952 63.144 62.100 0.154 0.000 1.074 258 T CB -0.408 68.464 68.868 0.007 0.000 0.944 258 T HN 0.096 nan 8.240 nan 0.000 0.516 259 A N 2.610 125.487 122.820 0.096 0.000 1.930 259 A HA 0.084 4.404 4.320 0.001 0.000 0.217 259 A C 1.712 179.329 177.584 0.055 0.000 1.175 259 A CA 0.552 52.624 52.037 0.059 0.000 0.627 259 A CB -0.392 18.637 19.000 0.048 0.000 0.815 259 A HN 0.789 nan 8.150 nan 0.000 0.443 260 R N 0.000 120.539 120.500 0.065 0.000 2.786 260 R HA 0.000 4.341 4.340 0.001 0.000 0.208 260 R CA 0.000 56.129 56.100 0.048 0.000 0.921 260 R CB 0.000 30.317 30.300 0.029 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535