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 1ope_1_B DATA FIRST_RESID 1 DATA SEQUENCE TKFYTDAVEA VKDIPNGATV LVGGFGLCGI PENLIGALLK TGVKELTAVS DATA SEQUENCE NNAGVDNFGL GLLLQSKQIK RMISSYVGEN AEFERQYLAG ELEVELTPQG DATA SEQUENCE TLAERIRAGG AGVPAFYTST GYGTLVQEGG SPIKYNKDGS IAIASKPREV DATA SEQUENCE REFNGQHFIL EEAIRGDFAL VKAWKADQAG NVTFRKSARN FNLPMCKAAE DATA SEQUENCE TTVVEVEEIV DIGSFAPEDI HIPKIYVHRL VKGEKYEKRI ERLSVRXXXX DATA SEQUENCE XXXXXXXXXX XVRERIIKRA ALEFEDGMYA NLGIGIPLLA SNFISPNMTV DATA SEQUENCE HLQSENGILG LGPYPLQNEV DADLINAGKE TVTVLPGASY FSSDESFAMI DATA SEQUENCE RGGHVNLTML GAMQVSKYGD LANWMIPGKL VKGMGGAMDL VSSAKTKVVV DATA SEQUENCE TMEHSAXXXA HKIMEKCTLP LTGKQCVNRI ITEKAVFDVD RKKGLTLIEL DATA SEQUENCE WEGLTVDDIK KSTGCDFAVS PKLIPMQQVT T 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.716 174.700 0.027 0.000 1.109 1 T CA 0.000 62.116 62.100 0.026 0.000 1.349 1 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 2 K N 2.875 123.290 120.400 0.024 0.000 2.227 2 K HA 0.587 4.952 4.320 0.075 0.000 0.280 2 K C -0.880 175.695 176.600 -0.041 0.000 1.041 2 K CA -0.555 55.757 56.287 0.042 0.000 0.905 2 K CB 0.460 32.991 32.500 0.052 0.000 1.068 2 K HN 0.362 nan 8.250 nan 0.000 0.470 3 F N 3.556 123.499 119.950 -0.011 0.000 2.384 3 F HA 0.295 4.867 4.527 0.075 0.000 0.338 3 F C -0.229 175.534 175.800 -0.062 0.000 1.103 3 F CA -0.105 57.929 58.000 0.057 0.000 1.157 3 F CB 0.615 39.629 39.000 0.024 0.000 1.167 3 F HN 0.401 nan 8.300 nan 0.000 0.529 4 Y N -0.535 119.862 120.300 0.162 0.000 2.524 4 Y HA 0.329 4.924 4.550 0.075 0.000 0.344 4 Y C 1.032 177.003 175.900 0.118 0.000 1.012 4 Y CA -1.056 57.114 58.100 0.116 0.000 1.068 4 Y CB 1.926 40.428 38.460 0.071 0.000 1.249 4 Y HN 0.590 nan 8.280 nan 0.000 0.468 5 T N -3.670 111.025 114.554 0.235 0.000 3.022 5 T HA 0.143 4.538 4.350 0.075 0.000 0.250 5 T C -0.219 174.565 174.700 0.140 0.000 1.060 5 T CA 0.222 62.419 62.100 0.160 0.000 1.013 5 T CB 0.067 68.996 68.868 0.102 0.000 0.982 5 T HN 0.460 nan 8.240 nan 0.000 0.508 6 D N 0.145 120.647 120.400 0.169 0.000 2.502 6 D HA 0.696 5.381 4.640 0.075 0.000 0.249 6 D C 1.087 177.439 176.300 0.086 0.000 1.092 6 D CA -0.350 53.716 54.000 0.111 0.000 0.839 6 D CB 1.800 42.657 40.800 0.095 0.000 1.264 6 D HN 0.021 nan 8.370 nan 0.000 0.511 7 A N 2.868 125.707 122.820 0.032 0.000 1.902 7 A HA -0.108 4.257 4.320 0.075 0.000 0.217 7 A C 2.101 179.653 177.584 -0.055 0.000 1.181 7 A CA 1.558 53.583 52.037 -0.022 0.000 0.623 7 A CB -0.711 18.273 19.000 -0.026 0.000 0.818 7 A HN 0.511 nan 8.150 nan 0.000 0.443 8 V N 0.342 120.241 119.914 -0.026 0.000 2.332 8 V HA -0.235 3.930 4.120 0.075 0.000 0.248 8 V C 2.536 178.612 176.094 -0.030 0.000 1.055 8 V CA 2.178 64.458 62.300 -0.033 0.000 1.038 8 V CB -0.705 31.109 31.823 -0.014 0.000 0.651 8 V HN 0.516 nan 8.190 nan 0.000 0.450 9 E N 0.102 120.315 120.200 0.022 0.000 2.204 9 E HA -0.145 4.250 4.350 0.075 0.000 0.195 9 E C 2.270 178.840 176.600 -0.049 0.000 0.990 9 E CA 1.356 57.805 56.400 0.082 0.000 0.821 9 E CB -0.361 29.490 29.700 0.252 0.000 0.750 9 E HN 0.606 nan 8.360 nan 0.000 0.477 10 A N 0.696 123.328 122.820 -0.313 0.000 2.066 10 A HA -0.065 4.300 4.320 0.075 0.000 0.218 10 A C 2.114 179.498 177.584 -0.333 0.000 1.157 10 A CA 1.353 52.944 52.037 -0.744 0.000 0.670 10 A CB 0.027 18.581 19.000 -0.744 0.000 0.804 10 A HN 0.173 nan 8.150 nan 0.000 0.453 11 V N -2.578 117.216 119.914 -0.199 0.000 3.346 11 V HA 0.169 4.334 4.120 0.075 0.000 0.309 11 V C 1.460 177.442 176.094 -0.186 0.000 1.457 11 V CA 0.610 62.796 62.300 -0.191 0.000 1.069 11 V CB -0.464 31.245 31.823 -0.189 0.000 0.944 11 V HN 0.590 nan 8.190 nan 0.000 0.449 12 K N 2.201 122.538 120.400 -0.106 0.000 2.280 12 K HA -0.175 4.190 4.320 0.075 0.000 0.202 12 K C 1.131 177.685 176.600 -0.077 0.000 1.047 12 K CA 1.998 58.240 56.287 -0.074 0.000 0.942 12 K CB -0.416 32.072 32.500 -0.020 0.000 0.739 12 K HN 0.633 nan 8.250 nan 0.000 0.457 13 D N 1.067 121.429 120.400 -0.063 0.000 2.325 13 D HA 0.052 4.737 4.640 0.075 0.000 0.225 13 D C 0.475 176.703 176.300 -0.119 0.000 1.096 13 D CA -0.343 53.644 54.000 -0.022 0.000 0.844 13 D CB -0.308 40.549 40.800 0.095 0.000 0.925 13 D HN 0.249 nan 8.370 nan 0.000 0.513 14 I N 2.440 122.762 120.570 -0.414 0.000 2.618 14 I HA 0.075 4.290 4.170 0.075 0.000 0.284 14 I C -1.799 174.180 176.117 -0.230 0.000 1.146 14 I CA -1.253 59.648 61.300 -0.664 0.000 1.425 14 I CB 0.657 38.158 38.000 -0.832 0.000 1.383 14 I HN -0.106 nan 8.210 nan 0.000 0.562 15 P HA 0.205 nan 4.420 nan 0.000 0.282 15 P C -1.103 176.180 177.300 -0.028 0.000 1.259 15 P CA -0.743 62.344 63.100 -0.023 0.000 0.826 15 P CB 0.702 32.426 31.700 0.040 0.000 1.064 16 N N 0.175 118.863 118.700 -0.020 0.000 2.454 16 N HA 0.179 4.964 4.740 0.075 0.000 0.254 16 N C 1.592 177.100 175.510 -0.002 0.000 1.228 16 N CA 1.570 54.609 53.050 -0.018 0.000 0.900 16 N CB -0.460 38.019 38.487 -0.013 0.000 1.089 16 N HN 0.804 nan 8.380 nan 0.000 0.449 17 G N -0.601 108.197 108.800 -0.003 0.000 2.184 17 G HA2 -0.248 3.756 3.960 0.075 0.000 0.264 17 G HA3 -0.248 3.756 3.960 0.075 0.000 0.264 17 G C 0.337 175.250 174.900 0.021 0.000 0.975 17 G CA 0.474 45.578 45.100 0.007 0.000 0.642 17 G HN 0.922 nan 8.290 nan 0.000 0.536 18 A N -0.304 122.532 122.820 0.026 0.000 2.366 18 A HA 0.656 5.021 4.320 0.075 0.000 0.249 18 A C 0.690 178.311 177.584 0.062 0.000 1.084 18 A CA 1.129 53.205 52.037 0.065 0.000 0.794 18 A CB 0.426 19.483 19.000 0.096 0.000 1.034 18 A HN 0.737 nan 8.150 nan 0.000 0.491 19 T N 1.587 116.194 114.554 0.087 0.000 2.743 19 T HA 0.490 4.885 4.350 0.075 0.000 0.292 19 T C -0.487 174.275 174.700 0.103 0.000 0.972 19 T CA -0.142 61.999 62.100 0.069 0.000 0.967 19 T CB 0.456 69.358 68.868 0.056 0.000 0.926 19 T HN 0.425 nan 8.240 nan 0.000 0.459 20 V N 5.658 125.618 119.914 0.078 0.000 2.448 20 V HA 0.435 4.600 4.120 0.075 0.000 0.295 20 V C -0.049 176.081 176.094 0.059 0.000 1.025 20 V CA -0.987 61.371 62.300 0.096 0.000 0.859 20 V CB 1.560 33.416 31.823 0.055 0.000 0.988 20 V HN 0.746 nan 8.190 nan 0.000 0.431 21 L N 5.172 126.440 121.223 0.074 0.000 2.290 21 L HA 0.594 4.979 4.340 0.075 0.000 0.284 21 L C -0.571 176.325 176.870 0.043 0.000 1.078 21 L CA -0.516 54.353 54.840 0.049 0.000 0.815 21 L CB 1.392 43.490 42.059 0.064 0.000 1.162 21 L HN 0.368 nan 8.230 nan 0.000 0.435 22 V N 2.426 122.345 119.914 0.009 0.000 2.444 22 V HA 0.489 4.654 4.120 0.075 0.000 0.294 22 V C 0.707 176.804 176.094 0.004 0.000 1.022 22 V CA -0.606 61.697 62.300 0.006 0.000 0.850 22 V CB 1.459 33.269 31.823 -0.022 0.000 0.992 22 V HN 0.893 nan 8.190 nan 0.000 0.426 23 G N 2.393 111.224 108.800 0.051 0.000 2.616 23 G HA2 0.654 4.659 3.960 0.075 0.000 0.268 23 G HA3 0.654 4.659 3.960 0.075 0.000 0.268 23 G C 0.226 175.173 174.900 0.078 0.000 1.213 23 G CA 0.209 45.362 45.100 0.089 0.000 0.926 23 G HN 1.665 nan 8.290 nan 0.000 0.523 24 G N -1.992 106.891 108.800 0.139 0.000 2.525 24 G HA2 0.369 4.374 3.960 0.075 0.000 0.685 24 G HA3 0.369 4.374 3.960 0.075 0.000 0.685 24 G C -1.258 173.770 174.900 0.213 0.000 1.285 24 G CA -0.508 44.682 45.100 0.150 0.000 0.849 24 G HN 1.257 nan 8.290 nan 0.000 0.653 25 F N 2.759 122.764 119.950 0.092 0.000 2.496 25 F HA 0.612 5.184 4.527 0.074 0.000 0.341 25 F C 1.057 176.902 175.800 0.074 0.000 1.134 25 F CA 1.344 59.407 58.000 0.105 0.000 0.968 25 F CB 1.145 40.226 39.000 0.135 0.000 1.205 25 F HN 2.199 nan 8.300 nan 0.000 0.436 26 G N 5.056 113.635 108.800 -0.368 0.000 2.591 26 G HA2 -0.318 3.687 3.960 0.075 0.000 0.298 26 G HA3 -0.318 3.687 3.960 0.075 0.000 0.298 26 G C 0.341 175.243 174.900 0.003 0.000 1.195 26 G CA 0.351 45.342 45.100 -0.183 0.000 0.989 26 G HN 0.762 nan 8.290 nan 0.000 0.551 27 L N 0.369 121.640 121.223 0.080 0.000 2.769 27 L HA 0.343 4.728 4.340 0.075 0.000 0.240 27 L C 1.086 178.050 176.870 0.155 0.000 1.163 27 L CA -0.328 54.600 54.840 0.147 0.000 0.962 27 L CB 0.667 42.834 42.059 0.181 0.000 1.258 27 L HN 0.536 nan 8.230 nan 0.000 0.513 28 C N 1.493 120.887 119.300 0.156 0.000 2.303 28 C HA 0.590 5.094 4.460 0.075 0.000 0.341 28 C C 1.580 176.658 174.990 0.146 0.000 1.244 28 C CA 0.274 59.381 59.018 0.149 0.000 1.765 28 C CB -0.804 27.039 27.740 0.172 0.000 2.379 28 C HN 0.849 nan 8.230 nan 0.000 0.530 29 G N 5.995 114.866 108.800 0.118 0.000 2.225 29 G HA2 -0.200 3.805 3.960 0.075 0.000 0.264 29 G HA3 -0.200 3.805 3.960 0.075 0.000 0.264 29 G C -0.166 174.819 174.900 0.142 0.000 1.060 29 G CA 0.481 45.657 45.100 0.127 0.000 0.833 29 G HN 1.384 nan 8.290 nan 0.000 0.498 30 I N -1.945 118.709 120.570 0.140 0.000 2.488 30 I HA 0.678 4.893 4.170 0.075 0.000 0.299 30 I C -1.985 174.204 176.117 0.121 0.000 0.984 30 I CA -3.166 58.196 61.300 0.103 0.000 1.250 30 I CB 1.878 39.911 38.000 0.055 0.000 1.389 30 I HN -0.073 nan 8.210 nan 0.000 0.488 31 P HA 0.120 nan 4.420 nan 0.000 0.232 31 P C 0.248 177.563 177.300 0.024 0.000 1.814 31 P CA -0.211 62.948 63.100 0.099 0.000 1.085 31 P CB 0.219 31.965 31.700 0.078 0.000 1.901 32 E N 1.857 122.074 120.200 0.028 0.000 2.204 32 E HA -0.205 4.190 4.350 0.075 0.000 0.195 32 E C 0.871 177.400 176.600 -0.119 0.000 0.990 32 E CA 0.901 57.232 56.400 -0.116 0.000 0.821 32 E CB -0.439 29.212 29.700 -0.082 0.000 0.750 32 E HN 0.290 nan 8.360 nan 0.000 0.477 33 N N 1.057 119.705 118.700 -0.086 0.000 2.207 33 N HA -0.031 4.754 4.740 0.075 0.000 0.182 33 N C 2.170 177.641 175.510 -0.067 0.000 1.020 33 N CA 0.982 53.971 53.050 -0.101 0.000 0.858 33 N CB -0.083 38.332 38.487 -0.120 0.000 0.991 33 N HN 0.245 nan 8.380 nan 0.000 0.427 34 L N 1.077 122.277 121.223 -0.040 0.000 2.141 34 L HA -0.045 4.340 4.340 0.075 0.000 0.209 34 L C 2.230 179.061 176.870 -0.065 0.000 1.094 34 L CA 0.717 55.531 54.840 -0.044 0.000 0.763 34 L CB -0.325 41.723 42.059 -0.019 0.000 0.908 34 L HN 0.099 nan 8.230 nan 0.000 0.437 35 I N -0.058 120.464 120.570 -0.079 0.000 2.353 35 I HA -0.155 4.060 4.170 0.075 0.000 0.248 35 I C 2.575 178.631 176.117 -0.102 0.000 1.119 35 I CA 1.249 62.487 61.300 -0.102 0.000 1.417 35 I CB -0.653 37.258 38.000 -0.149 0.000 1.078 35 I HN 0.255 nan 8.210 nan 0.000 0.421 36 G N 0.461 109.200 108.800 -0.102 0.000 2.422 36 G HA2 -0.179 3.826 3.960 0.075 0.000 0.218 36 G HA3 -0.179 3.826 3.960 0.075 0.000 0.218 36 G C 1.838 176.700 174.900 -0.063 0.000 1.140 36 G CA 0.761 45.812 45.100 -0.081 0.000 0.775 36 G HN 0.474 nan 8.290 nan 0.000 0.545 37 A N 0.350 123.131 122.820 -0.065 0.000 1.898 37 A HA 0.164 4.528 4.320 0.075 0.000 0.216 37 A C 2.282 179.825 177.584 -0.068 0.000 1.181 37 A CA 1.078 53.078 52.037 -0.061 0.000 0.620 37 A CB -0.342 18.619 19.000 -0.066 0.000 0.819 37 A HN 0.289 nan 8.150 nan 0.000 0.442 38 L N -0.322 120.855 121.223 -0.078 0.000 2.191 38 L HA -0.086 4.299 4.340 0.075 0.000 0.212 38 L C 2.357 179.187 176.870 -0.067 0.000 1.103 38 L CA 1.040 55.830 54.840 -0.083 0.000 0.769 38 L CB -0.374 41.631 42.059 -0.089 0.000 0.908 38 L HN 0.372 nan 8.230 nan 0.000 0.438 39 L N -1.224 119.964 121.223 -0.059 0.000 2.056 39 L HA -0.228 4.157 4.340 0.075 0.000 0.207 39 L C 2.506 179.353 176.870 -0.039 0.000 1.078 39 L CA 1.270 56.082 54.840 -0.046 0.000 0.749 39 L CB -0.398 41.636 42.059 -0.042 0.000 0.901 39 L HN 0.221 nan 8.230 nan 0.000 0.433 40 K N -0.406 119.970 120.400 -0.039 0.000 2.025 40 K HA -0.157 4.208 4.320 0.075 0.000 0.207 40 K C 2.111 178.690 176.600 -0.034 0.000 1.049 40 K CA 1.978 58.246 56.287 -0.032 0.000 0.933 40 K CB -0.348 32.135 32.500 -0.028 0.000 0.714 40 K HN 0.424 nan 8.250 nan 0.000 0.438 41 T N -2.257 112.270 114.554 -0.046 0.000 2.915 41 T HA -0.032 4.363 4.350 0.075 0.000 0.269 41 T C 1.586 176.259 174.700 -0.045 0.000 1.071 41 T CA 1.170 63.241 62.100 -0.048 0.000 1.132 41 T CB -0.354 68.472 68.868 -0.070 0.000 0.878 41 T HN 0.421 nan 8.240 nan 0.000 0.479 42 G N 0.593 109.366 108.800 -0.046 0.000 2.168 42 G HA2 -0.254 3.751 3.960 0.075 0.000 0.263 42 G HA3 -0.254 3.751 3.960 0.075 0.000 0.263 42 G C 0.284 175.158 174.900 -0.043 0.000 0.977 42 G CA 0.205 45.282 45.100 -0.039 0.000 0.659 42 G HN 1.001 nan 8.290 nan 0.000 0.533 43 V N 0.939 120.818 119.914 -0.058 0.000 2.720 43 V HA 0.451 4.616 4.120 0.075 0.000 0.307 43 V C 0.819 176.882 176.094 -0.051 0.000 1.071 43 V CA 1.554 63.816 62.300 -0.063 0.000 1.199 43 V CB 0.598 32.362 31.823 -0.097 0.000 0.900 43 V HN 0.861 nan 8.190 nan 0.000 0.494 44 K N 3.230 123.606 120.400 -0.040 0.000 2.213 44 K HA 0.630 4.995 4.320 0.075 0.000 0.254 44 K C 0.016 176.602 176.600 -0.024 0.000 1.062 44 K CA -0.637 55.631 56.287 -0.031 0.000 0.884 44 K CB 0.937 33.422 32.500 -0.025 0.000 1.437 44 K HN 0.408 nan 8.250 nan 0.000 0.464 45 E N 0.407 120.596 120.200 -0.019 0.000 2.586 45 E HA -0.189 4.206 4.350 0.075 0.000 0.259 45 E C -0.814 175.779 176.600 -0.011 0.000 1.107 45 E CA 0.353 56.746 56.400 -0.013 0.000 0.754 45 E CB -1.434 28.261 29.700 -0.009 0.000 1.335 45 E HN 0.336 nan 8.360 nan 0.000 0.411 46 L N 0.376 121.590 121.223 -0.016 0.000 2.417 46 L HA 0.188 4.573 4.340 0.075 0.000 0.268 46 L C 0.853 177.720 176.870 -0.006 0.000 1.158 46 L CA 0.202 55.035 54.840 -0.012 0.000 0.819 46 L CB 0.825 42.871 42.059 -0.022 0.000 1.112 46 L HN -0.080 nan 8.230 nan 0.000 0.458 47 T N 2.481 117.036 114.554 0.003 0.000 2.753 47 T HA 0.459 4.854 4.350 0.075 0.000 0.297 47 T C 0.071 174.772 174.700 0.003 0.000 0.981 47 T CA -0.443 61.658 62.100 0.003 0.000 0.956 47 T CB 1.022 69.895 68.868 0.009 0.000 0.936 47 T HN 0.647 nan 8.240 nan 0.000 0.463 48 A N 4.037 126.852 122.820 -0.007 0.000 2.260 48 A HA 0.571 4.936 4.320 0.075 0.000 0.312 48 A C 0.128 177.695 177.584 -0.028 0.000 1.321 48 A CA -0.577 51.452 52.037 -0.014 0.000 0.928 48 A CB 0.198 19.187 19.000 -0.020 0.000 1.158 48 A HN 0.676 nan 8.150 nan 0.000 0.542 49 V N 3.118 123.017 119.914 -0.025 0.000 2.353 49 V HA 0.513 4.678 4.120 0.075 0.000 0.264 49 V C 0.494 176.534 176.094 -0.090 0.000 1.049 49 V CA 0.189 62.461 62.300 -0.047 0.000 0.896 49 V CB 0.391 32.205 31.823 -0.015 0.000 1.025 49 V HN 0.874 nan 8.190 nan 0.000 0.475 50 S N 3.521 119.131 115.700 -0.149 0.000 2.566 50 S HA 0.334 4.849 4.470 0.075 0.000 0.273 50 S C 0.651 175.063 174.600 -0.313 0.000 1.157 50 S CA -0.648 57.426 58.200 -0.210 0.000 0.938 50 S CB 1.651 64.769 63.200 -0.136 0.000 1.087 50 S HN 0.697 nan 8.310 nan 0.000 0.474 51 N N 4.173 122.567 118.700 -0.509 0.000 2.104 51 N HA -0.019 4.766 4.740 0.075 0.000 0.190 51 N C 0.230 175.558 175.510 -0.303 0.000 1.024 51 N CA 1.833 54.554 53.050 -0.549 0.000 0.853 51 N CB -0.063 37.973 38.487 -0.751 0.000 1.008 51 N HN 0.730 nan 8.380 nan 0.000 0.424 52 N N -2.355 116.182 118.700 -0.271 0.000 2.701 52 N HA 0.561 5.346 4.740 0.075 0.000 0.290 52 N C -0.923 174.449 175.510 -0.230 0.000 1.338 52 N CA -0.336 52.570 53.050 -0.240 0.000 0.799 52 N CB 1.449 39.799 38.487 -0.229 0.000 1.491 52 N HN 0.055 nan 8.380 nan 0.000 0.540 53 A N 0.013 122.668 122.820 -0.274 0.000 2.415 53 A HA 0.589 4.953 4.320 0.075 0.000 0.248 53 A C 1.080 178.598 177.584 -0.110 0.000 1.299 53 A CA 0.448 52.352 52.037 -0.221 0.000 0.899 53 A CB -1.255 17.485 19.000 -0.434 0.000 0.997 53 A HN 0.931 nan 8.150 nan 0.000 0.506 54 G N -0.648 108.099 108.800 -0.089 0.000 2.566 54 G HA2 -0.068 3.937 3.960 0.075 0.000 0.280 54 G HA3 -0.068 3.937 3.960 0.075 0.000 0.280 54 G C 0.368 175.273 174.900 0.008 0.000 1.225 54 G CA 1.003 46.094 45.100 -0.015 0.000 0.966 54 G HN 1.838 nan 8.290 nan 0.000 0.560 55 V N -3.691 116.264 119.914 0.069 0.000 3.156 55 V HA 0.751 4.916 4.120 0.075 0.000 0.311 55 V C 1.246 177.393 176.094 0.088 0.000 1.208 55 V CA 0.617 62.960 62.300 0.071 0.000 1.063 55 V CB 1.368 33.244 31.823 0.087 0.000 1.098 55 V HN 0.724 nan 8.190 nan 0.000 0.452 56 D N 0.863 121.310 120.400 0.079 0.000 2.154 56 D HA -0.181 4.503 4.640 0.075 0.000 0.190 56 D C 0.520 176.875 176.300 0.092 0.000 1.003 56 D CA 2.361 56.409 54.000 0.079 0.000 0.849 56 D CB 0.056 40.894 40.800 0.064 0.000 0.942 56 D HN 0.705 nan 8.370 nan 0.000 0.446 57 N N -0.626 118.148 118.700 0.122 0.000 2.644 57 N HA 0.174 4.959 4.740 0.075 0.000 0.313 57 N C -1.077 174.608 175.510 0.292 0.000 1.863 57 N CA -0.159 52.980 53.050 0.148 0.000 0.918 57 N CB 0.992 39.547 38.487 0.113 0.000 1.320 57 N HN 0.011 nan 8.380 nan 0.000 0.490 58 F N -0.480 119.476 119.950 0.011 0.000 2.725 58 F HA 0.468 5.040 4.527 0.075 0.000 0.309 58 F C 0.676 176.481 175.800 0.008 0.000 1.132 58 F CA 0.274 58.280 58.000 0.010 0.000 0.957 58 F CB 0.879 39.887 39.000 0.014 0.000 1.286 58 F HN 0.276 nan 8.300 nan 0.000 0.440 59 G N 2.843 111.316 108.800 -0.546 0.000 2.547 59 G HA2 -0.311 3.693 3.960 0.075 0.000 0.271 59 G HA3 -0.311 3.693 3.960 0.075 0.000 0.271 59 G C 0.391 175.194 174.900 -0.162 0.000 1.209 59 G CA 0.129 45.057 45.100 -0.287 0.000 0.959 59 G HN 0.994 nan 8.290 nan 0.000 0.563 60 L N 2.765 123.934 121.223 -0.090 0.000 2.353 60 L HA 0.149 4.534 4.340 0.075 0.000 0.220 60 L C 3.117 179.972 176.870 -0.025 0.000 1.133 60 L CA 2.777 57.582 54.840 -0.058 0.000 0.798 60 L CB -1.104 40.928 42.059 -0.046 0.000 0.922 60 L HN 0.915 nan 8.230 nan 0.000 0.445 61 G N -0.815 107.979 108.800 -0.009 0.000 2.440 61 G HA2 -0.251 3.754 3.960 0.075 0.000 0.218 61 G HA3 -0.251 3.754 3.960 0.075 0.000 0.218 61 G C 1.647 176.556 174.900 0.015 0.000 1.154 61 G CA 0.823 45.941 45.100 0.031 0.000 0.767 61 G HN 0.390 nan 8.290 nan 0.000 0.552 62 L N -0.142 121.070 121.223 -0.018 0.000 2.081 62 L HA -0.065 4.320 4.340 0.075 0.000 0.212 62 L C 2.769 179.625 176.870 -0.023 0.000 1.080 62 L CA 0.709 55.536 54.840 -0.022 0.000 0.754 62 L CB -0.335 41.684 42.059 -0.067 0.000 0.893 62 L HN 0.193 nan 8.230 nan 0.000 0.433 63 L N -1.024 120.179 121.223 -0.033 0.000 2.395 63 L HA -0.107 4.278 4.340 0.075 0.000 0.218 63 L C 2.231 179.094 176.870 -0.012 0.000 1.130 63 L CA 0.434 55.257 54.840 -0.029 0.000 0.826 63 L CB -0.122 41.913 42.059 -0.040 0.000 0.941 63 L HN 0.281 nan 8.230 nan 0.000 0.451 64 L N -1.200 120.027 121.223 0.006 0.000 2.168 64 L HA -0.099 4.285 4.340 0.075 0.000 0.203 64 L C 2.544 179.418 176.870 0.007 0.000 1.078 64 L CA 0.455 55.303 54.840 0.015 0.000 0.780 64 L CB -0.243 41.848 42.059 0.053 0.000 0.939 64 L HN 0.175 nan 8.230 nan 0.000 0.451 65 Q N 0.624 120.432 119.800 0.013 0.000 2.112 65 Q HA -0.196 4.189 4.340 0.075 0.000 0.206 65 Q C 2.207 178.208 176.000 0.001 0.000 0.987 65 Q CA 2.137 57.947 55.803 0.011 0.000 0.858 65 Q CB -0.203 28.546 28.738 0.018 0.000 0.905 65 Q HN 0.527 nan 8.270 nan 0.000 0.420 66 S N -0.790 114.907 115.700 -0.006 0.000 2.603 66 S HA 0.069 4.584 4.470 0.075 0.000 0.220 66 S C 0.101 174.693 174.600 -0.013 0.000 0.967 66 S CA 0.207 58.400 58.200 -0.011 0.000 0.920 66 S CB 0.115 63.305 63.200 -0.017 0.000 0.773 66 S HN 0.240 nan 8.310 nan 0.000 0.529 67 K N 0.325 120.717 120.400 -0.013 0.000 3.160 67 K HA -0.211 4.154 4.320 0.075 0.000 0.280 67 K C 0.282 176.871 176.600 -0.018 0.000 1.154 67 K CA 0.983 57.261 56.287 -0.016 0.000 0.822 67 K CB -2.543 29.948 32.500 -0.015 0.000 1.239 67 K HN 0.681 nan 8.250 nan 0.000 0.489 68 Q N -0.301 119.487 119.800 -0.020 0.000 2.425 68 Q HA 0.149 4.534 4.340 0.075 0.000 0.204 68 Q C 0.486 176.472 176.000 -0.024 0.000 0.933 68 Q CA 0.368 56.156 55.803 -0.025 0.000 0.939 68 Q CB 0.430 29.149 28.738 -0.032 0.000 1.044 68 Q HN 0.267 nan 8.270 nan 0.000 0.513 69 I N 0.477 121.035 120.570 -0.020 0.000 2.412 69 I HA 0.144 4.359 4.170 0.075 0.000 0.296 69 I C 0.755 176.861 176.117 -0.018 0.000 0.987 69 I CA -0.063 61.226 61.300 -0.017 0.000 1.180 69 I CB 1.666 39.659 38.000 -0.011 0.000 1.340 69 I HN 0.000 nan 8.210 nan 0.000 0.455 70 K N 5.284 125.675 120.400 -0.015 0.000 2.214 70 K HA 0.181 4.546 4.320 0.075 0.000 0.201 70 K C 0.683 177.274 176.600 -0.016 0.000 1.049 70 K CA 0.346 56.625 56.287 -0.014 0.000 0.978 70 K CB 0.959 33.453 32.500 -0.009 0.000 0.842 70 K HN 0.631 nan 8.250 nan 0.000 0.474 71 R N 0.399 120.891 120.500 -0.013 0.000 2.725 71 R HA 0.381 4.766 4.340 0.075 0.000 0.277 71 R C -1.512 174.781 176.300 -0.013 0.000 0.987 71 R CA -0.596 55.495 56.100 -0.015 0.000 0.901 71 R CB 1.566 31.861 30.300 -0.010 0.000 1.207 71 R HN 0.030 nan 8.270 nan 0.000 0.463 72 M N 4.460 124.051 119.600 -0.015 0.000 2.464 72 M HA 0.464 4.989 4.480 0.075 0.000 0.308 72 M C -0.848 175.433 176.300 -0.031 0.000 1.127 72 M CA -0.762 54.531 55.300 -0.011 0.000 0.913 72 M CB 2.452 35.072 32.600 0.033 0.000 1.689 72 M HN 0.447 nan 8.290 nan 0.000 0.445 73 I N 1.896 122.440 120.570 -0.044 0.000 2.437 73 I HA 0.411 4.625 4.170 0.075 0.000 0.279 73 I C -0.672 175.392 176.117 -0.089 0.000 1.028 73 I CA -0.115 61.154 61.300 -0.051 0.000 1.142 73 I CB 1.309 39.289 38.000 -0.034 0.000 1.266 73 I HN 0.612 nan 8.210 nan 0.000 0.461 74 S N 1.921 117.562 115.700 -0.099 0.000 2.661 74 S HA 0.391 4.906 4.470 0.075 0.000 0.285 74 S C 0.549 175.082 174.600 -0.111 0.000 1.138 74 S CA -0.546 57.568 58.200 -0.144 0.000 0.855 74 S CB 2.131 65.224 63.200 -0.179 0.000 1.136 74 S HN 0.687 nan 8.310 nan 0.000 0.484 75 S N -0.065 115.573 115.700 -0.104 0.000 2.527 75 S HA 0.267 4.781 4.470 0.075 0.000 0.227 75 S C -0.196 174.437 174.600 0.055 0.000 1.059 75 S CA -0.020 58.164 58.200 -0.028 0.000 0.919 75 S CB -0.057 63.143 63.200 -0.000 0.000 0.805 75 S HN 0.709 nan 8.310 nan 0.000 0.500 76 Y N 1.561 121.783 120.300 -0.129 0.000 2.386 76 Y HA 0.547 5.142 4.550 0.074 0.000 0.334 76 Y C -0.314 175.437 175.900 -0.250 0.000 1.002 76 Y CA -1.006 57.020 58.100 -0.124 0.000 1.068 76 Y CB 2.240 40.645 38.460 -0.091 0.000 1.203 76 Y HN 0.082 nan 8.280 nan 0.000 0.443 77 V N 2.681 122.027 119.914 -0.945 0.000 3.078 77 V HA 0.598 4.762 4.120 0.075 0.000 0.344 77 V C 0.762 176.269 176.094 -0.979 0.000 1.409 77 V CA 0.236 61.932 62.300 -1.007 0.000 1.146 77 V CB -0.058 30.908 31.823 -1.429 0.000 1.126 77 V HN 0.897 nan 8.190 nan 0.000 0.513 78 G N 0.218 108.278 108.800 -1.234 0.000 2.653 78 G HA2 0.453 4.458 3.960 0.075 0.000 0.265 78 G HA3 0.453 4.458 3.960 0.075 0.000 0.265 78 G C 0.318 175.103 174.900 -0.193 0.000 1.237 78 G CA 0.235 44.994 45.100 -0.569 0.000 0.946 78 G HN 0.525 nan 8.290 nan 0.000 0.522 79 E N -1.607 118.576 120.200 -0.027 0.000 2.791 79 E HA -0.183 4.212 4.350 0.075 0.000 0.271 79 E C 0.018 176.624 176.600 0.009 0.000 1.044 79 E CA 1.198 57.611 56.400 0.023 0.000 0.814 79 E CB -1.213 28.524 29.700 0.062 0.000 1.400 79 E HN 0.446 nan 8.360 nan 0.000 0.423 80 N N -1.128 117.574 118.700 0.003 0.000 2.607 80 N HA 0.483 5.268 4.740 0.075 0.000 0.271 80 N C 0.479 176.072 175.510 0.139 0.000 1.142 80 N CA 0.524 53.610 53.050 0.060 0.000 0.810 80 N CB 0.821 39.331 38.487 0.037 0.000 1.306 80 N HN 0.043 nan 8.380 nan 0.000 0.536 81 A N 2.383 125.265 122.820 0.102 0.000 1.877 81 A HA -0.160 4.205 4.320 0.075 0.000 0.216 81 A C 1.781 179.427 177.584 0.103 0.000 1.186 81 A CA 1.756 53.850 52.037 0.096 0.000 0.620 81 A CB -0.387 18.648 19.000 0.059 0.000 0.822 81 A HN 0.670 nan 8.150 nan 0.000 0.443 82 E N -0.615 119.641 120.200 0.093 0.000 2.153 82 E HA -0.190 4.205 4.350 0.075 0.000 0.194 82 E C 1.564 178.205 176.600 0.068 0.000 0.988 82 E CA 1.476 57.915 56.400 0.066 0.000 0.811 82 E CB -0.527 29.205 29.700 0.055 0.000 0.746 82 E HN 0.580 nan 8.360 nan 0.000 0.466 83 F N 1.502 121.456 119.950 0.008 0.000 2.046 83 F HA -0.178 4.394 4.527 0.074 0.000 0.297 83 F C 2.244 178.078 175.800 0.057 0.000 1.123 83 F CA 2.375 60.378 58.000 0.005 0.000 1.199 83 F CB -0.663 38.317 39.000 -0.033 0.000 0.972 83 F HN 0.136 nan 8.300 nan 0.000 0.474 84 E N 0.215 120.588 120.200 0.287 0.000 2.097 84 E HA -0.324 4.071 4.350 0.075 0.000 0.196 84 E C 2.553 179.167 176.600 0.023 0.000 1.000 84 E CA 1.538 58.075 56.400 0.227 0.000 0.804 84 E CB -0.328 29.515 29.700 0.237 0.000 0.740 84 E HN 0.454 nan 8.360 nan 0.000 0.454 85 R N 0.164 120.664 120.500 -0.001 0.000 2.070 85 R HA -0.187 4.198 4.340 0.075 0.000 0.233 85 R C 2.463 178.726 176.300 -0.061 0.000 1.137 85 R CA 2.011 58.091 56.100 -0.032 0.000 0.945 85 R CB -0.124 30.166 30.300 -0.017 0.000 0.845 85 R HN 0.277 nan 8.270 nan 0.000 0.430 86 Q N -1.011 118.732 119.800 -0.095 0.000 2.124 86 Q HA -0.231 4.154 4.340 0.075 0.000 0.202 86 Q C 1.840 177.808 176.000 -0.054 0.000 0.977 86 Q CA 1.744 57.491 55.803 -0.093 0.000 0.850 86 Q CB -0.220 28.440 28.738 -0.130 0.000 0.901 86 Q HN 0.384 nan 8.270 nan 0.000 0.429 87 Y N 1.050 121.169 120.300 -0.302 0.000 2.109 87 Y HA -0.152 4.442 4.550 0.074 0.000 0.285 87 Y C 1.715 177.621 175.900 0.010 0.000 1.131 87 Y CA 1.258 59.236 58.100 -0.203 0.000 1.121 87 Y CB -0.460 37.769 38.460 -0.385 0.000 0.987 87 Y HN 0.007 nan 8.280 nan 0.000 0.495 88 L N -0.030 121.112 121.223 -0.135 0.000 2.450 88 L HA -0.128 4.257 4.340 0.075 0.000 0.224 88 L C 2.174 178.928 176.870 -0.194 0.000 1.149 88 L CA 0.960 55.585 54.840 -0.359 0.000 0.816 88 L CB -0.662 41.183 42.059 -0.356 0.000 0.932 88 L HN 0.343 nan 8.230 nan 0.000 0.449 89 A N -0.897 121.874 122.820 -0.082 0.000 2.308 89 A HA 0.399 4.764 4.320 0.075 0.000 0.217 89 A C 1.710 179.288 177.584 -0.010 0.000 1.216 89 A CA 0.590 52.596 52.037 -0.052 0.000 0.864 89 A CB 0.051 19.024 19.000 -0.046 0.000 0.902 89 A HN 0.436 nan 8.150 nan 0.000 0.499 90 G N -0.446 108.373 108.800 0.031 0.000 2.143 90 G HA2 -0.273 3.732 3.960 0.075 0.000 0.249 90 G HA3 -0.273 3.732 3.960 0.075 0.000 0.249 90 G C 0.571 175.486 174.900 0.025 0.000 0.981 90 G CA 0.678 45.805 45.100 0.045 0.000 0.665 90 G HN 0.550 nan 8.290 nan 0.000 0.528 91 E N -1.358 118.848 120.200 0.011 0.000 2.250 91 E HA 0.270 4.664 4.350 0.075 0.000 0.192 91 E C 0.776 177.369 176.600 -0.013 0.000 0.986 91 E CA 0.514 56.910 56.400 -0.007 0.000 0.849 91 E CB 0.309 29.994 29.700 -0.024 0.000 0.797 91 E HN 0.439 nan 8.360 nan 0.000 0.482 92 L N 1.101 122.319 121.223 -0.009 0.000 2.386 92 L HA 0.314 4.699 4.340 0.075 0.000 0.271 92 L C -1.192 175.685 176.870 0.012 0.000 0.993 92 L CA -0.528 54.290 54.840 -0.038 0.000 0.819 92 L CB 1.953 43.923 42.059 -0.148 0.000 1.294 92 L HN -0.220 nan 8.230 nan 0.000 0.414 93 E N 3.408 123.603 120.200 -0.007 0.000 2.231 93 E HA 0.651 5.046 4.350 0.075 0.000 0.277 93 E C -1.361 175.214 176.600 -0.042 0.000 0.999 93 E CA -0.769 55.640 56.400 0.015 0.000 0.827 93 E CB 2.270 31.975 29.700 0.008 0.000 1.101 93 E HN 0.410 nan 8.360 nan 0.000 0.393 94 V N 2.712 122.598 119.914 -0.046 0.000 2.567 94 V HA 0.141 4.306 4.120 0.075 0.000 0.298 94 V C -0.799 175.264 176.094 -0.051 0.000 1.047 94 V CA -0.814 61.405 62.300 -0.136 0.000 0.880 94 V CB 1.712 33.216 31.823 -0.530 0.000 1.009 94 V HN 0.661 nan 8.190 nan 0.000 0.429 95 E N 5.049 125.230 120.200 -0.032 0.000 2.014 95 E HA 0.425 4.820 4.350 0.075 0.000 0.275 95 E C -0.799 175.796 176.600 -0.009 0.000 0.997 95 E CA -0.429 55.968 56.400 -0.006 0.000 0.804 95 E CB 1.440 31.134 29.700 -0.010 0.000 1.090 95 E HN 0.542 nan 8.360 nan 0.000 0.401 96 L N 3.468 124.709 121.223 0.030 0.000 2.433 96 L HA 0.141 4.526 4.340 0.075 0.000 0.275 96 L C 0.106 176.965 176.870 -0.017 0.000 1.128 96 L CA 0.292 55.150 54.840 0.031 0.000 0.875 96 L CB 0.150 42.302 42.059 0.155 0.000 1.171 96 L HN 0.425 nan 8.230 nan 0.000 0.463 97 T N 4.018 118.543 114.554 -0.048 0.000 2.824 97 T HA 0.373 4.768 4.350 0.075 0.000 0.282 97 T C -2.487 172.157 174.700 -0.093 0.000 0.993 97 T CA -1.647 60.414 62.100 -0.064 0.000 0.967 97 T CB 1.914 70.757 68.868 -0.042 0.000 0.960 97 T HN 0.235 nan 8.240 nan 0.000 0.441 98 P HA 0.069 nan 4.420 nan 0.000 0.265 98 P C 0.856 178.061 177.300 -0.158 0.000 1.193 98 P CA 0.029 63.037 63.100 -0.153 0.000 0.765 98 P CB 0.601 32.216 31.700 -0.143 0.000 0.823 99 Q N 2.824 122.503 119.800 -0.202 0.000 2.077 99 Q HA -0.191 4.194 4.340 0.075 0.000 0.206 99 Q C 2.054 177.675 176.000 -0.633 0.000 0.989 99 Q CA 2.352 58.002 55.803 -0.254 0.000 0.853 99 Q CB -0.764 27.904 28.738 -0.117 0.000 0.907 99 Q HN 0.702 nan 8.270 nan 0.000 0.418 100 G N -1.008 107.094 108.800 -1.163 0.000 2.422 100 G HA2 -0.193 3.812 3.960 0.075 0.000 0.218 100 G HA3 -0.193 3.812 3.960 0.075 0.000 0.218 100 G C 1.294 176.049 174.900 -0.242 0.000 1.140 100 G CA 1.148 45.665 45.100 -0.973 0.000 0.775 100 G HN 0.344 nan 8.290 nan 0.000 0.545 101 T N 0.964 115.441 114.554 -0.128 0.000 2.857 101 T HA -0.051 4.344 4.350 0.075 0.000 0.266 101 T C 2.211 176.961 174.700 0.083 0.000 1.048 101 T CA 0.871 63.004 62.100 0.055 0.000 1.139 101 T CB -0.137 68.754 68.868 0.038 0.000 0.874 101 T HN 0.120 nan 8.240 nan 0.000 0.455 102 L N 1.681 122.928 121.223 0.039 0.000 2.017 102 L HA 0.059 4.444 4.340 0.075 0.000 0.208 102 L C 2.604 179.607 176.870 0.222 0.000 1.073 102 L CA 1.946 56.861 54.840 0.125 0.000 0.745 102 L CB -1.174 40.966 42.059 0.134 0.000 0.894 102 L HN 0.217 nan 8.230 nan 0.000 0.432 103 A N -0.859 122.079 122.820 0.196 0.000 1.858 103 A HA -0.257 4.108 4.320 0.075 0.000 0.216 103 A C 2.281 179.865 177.584 0.000 0.000 1.190 103 A CA 1.785 53.849 52.037 0.045 0.000 0.617 103 A CB -0.805 18.068 19.000 -0.213 0.000 0.827 103 A HN 0.515 nan 8.150 nan 0.000 0.443 104 E N -0.045 120.146 120.200 -0.015 0.000 2.110 104 E HA -0.151 4.244 4.350 0.075 0.000 0.193 104 E C 2.156 178.758 176.600 0.004 0.000 0.988 104 E CA 1.414 57.748 56.400 -0.109 0.000 0.804 104 E CB -0.195 29.374 29.700 -0.218 0.000 0.745 104 E HN 0.599 nan 8.360 nan 0.000 0.458 105 R N -0.379 120.248 120.500 0.210 0.000 2.092 105 R HA -0.010 4.375 4.340 0.075 0.000 0.231 105 R C 2.441 178.823 176.300 0.136 0.000 1.119 105 R CA 1.385 57.648 56.100 0.271 0.000 0.970 105 R CB -0.313 30.106 30.300 0.198 0.000 0.864 105 R HN 0.260 nan 8.270 nan 0.000 0.440 106 I N 0.390 121.021 120.570 0.101 0.000 2.179 106 I HA -0.284 3.931 4.170 0.075 0.000 0.242 106 I C 2.775 178.906 176.117 0.023 0.000 1.088 106 I CA 1.204 62.548 61.300 0.073 0.000 1.357 106 I CB -0.252 37.816 38.000 0.113 0.000 1.051 106 I HN 0.129 nan 8.210 nan 0.000 0.409 107 R N 1.349 121.838 120.500 -0.019 0.000 2.105 107 R HA -0.199 4.186 4.340 0.075 0.000 0.239 107 R C 2.289 178.563 176.300 -0.043 0.000 1.135 107 R CA 1.679 57.741 56.100 -0.064 0.000 0.967 107 R CB -0.269 29.963 30.300 -0.114 0.000 0.861 107 R HN 0.364 nan 8.270 nan 0.000 0.442 108 A N 0.288 123.095 122.820 -0.021 0.000 1.930 108 A HA -0.032 4.332 4.320 0.075 0.000 0.217 108 A C 2.298 179.910 177.584 0.046 0.000 1.175 108 A CA 1.448 53.497 52.037 0.020 0.000 0.627 108 A CB -0.982 18.094 19.000 0.127 0.000 0.815 108 A HN 0.577 nan 8.150 nan 0.000 0.443 109 G N -1.157 107.674 108.800 0.052 0.000 2.559 109 G HA2 0.160 4.165 3.960 0.075 0.000 0.216 109 G HA3 0.160 4.165 3.960 0.075 0.000 0.216 109 G C 1.103 176.028 174.900 0.041 0.000 1.126 109 G CA 1.140 46.270 45.100 0.049 0.000 0.778 109 G HN 0.764 nan 8.290 nan 0.000 0.543 110 G N -0.856 107.961 108.800 0.029 0.000 3.079 110 G HA2 0.394 4.399 3.960 0.075 0.000 0.233 110 G HA3 0.394 4.399 3.960 0.075 0.000 0.233 110 G C 1.142 176.078 174.900 0.061 0.000 1.062 110 G CA 0.952 46.078 45.100 0.044 0.000 0.809 110 G HN 0.466 nan 8.290 nan 0.000 0.535 111 A N -0.241 122.600 122.820 0.035 0.000 2.390 111 A HA 0.532 4.897 4.320 0.075 0.000 0.232 111 A C 1.762 179.366 177.584 0.034 0.000 1.233 111 A CA 1.025 53.082 52.037 0.034 0.000 0.907 111 A CB -0.191 18.808 19.000 -0.003 0.000 0.967 111 A HN 1.418 nan 8.150 nan 0.000 0.512 112 G N -1.082 107.742 108.800 0.039 0.000 2.136 112 G HA2 -0.176 3.829 3.960 0.075 0.000 0.242 112 G HA3 -0.176 3.829 3.960 0.075 0.000 0.242 112 G C 0.019 174.939 174.900 0.034 0.000 0.989 112 G CA 0.201 45.323 45.100 0.035 0.000 0.682 112 G HN 0.840 nan 8.290 nan 0.000 0.522 113 V N 1.879 121.817 119.914 0.040 0.000 2.328 113 V HA 0.381 4.545 4.120 0.075 0.000 0.278 113 V C -0.210 175.928 176.094 0.074 0.000 1.021 113 V CA -0.673 61.660 62.300 0.056 0.000 0.838 113 V CB 1.695 33.551 31.823 0.056 0.000 0.999 113 V HN 0.179 nan 8.190 nan 0.000 0.447 114 P HA 0.177 nan 4.420 nan 0.000 0.231 114 P C 0.183 177.498 177.300 0.024 0.000 1.168 114 P CA 0.702 63.825 63.100 0.037 0.000 0.779 114 P CB 0.852 32.563 31.700 0.018 0.000 0.844 115 A N -0.716 122.128 122.820 0.040 0.000 2.583 115 A HA 0.633 4.998 4.320 0.075 0.000 0.292 115 A C -1.525 176.067 177.584 0.014 0.000 1.045 115 A CA -0.674 51.322 52.037 -0.069 0.000 0.672 115 A CB 0.370 19.267 19.000 -0.172 0.000 1.283 115 A HN 0.107 nan 8.150 nan 0.000 0.419 116 F N -1.677 118.151 119.950 -0.203 0.000 2.741 116 F HA 0.831 5.405 4.527 0.077 0.000 0.313 116 F C -1.781 173.834 175.800 -0.309 0.000 1.153 116 F CA -1.357 56.525 58.000 -0.197 0.000 0.931 116 F CB 0.771 39.711 39.000 -0.099 0.000 1.335 116 F HN 0.492 nan 8.300 nan 0.000 0.460 117 Y N 0.353 120.719 120.300 0.111 0.000 2.360 117 Y HA 0.647 5.212 4.550 0.024 0.000 0.337 117 Y C 0.362 176.395 175.900 0.222 0.000 1.039 117 Y CA -0.508 57.620 58.100 0.047 0.000 1.109 117 Y CB 2.028 40.442 38.460 -0.077 0.000 1.201 117 Y HN 0.885 nan 8.280 nan 0.000 0.458 118 T N -0.081 114.744 114.554 0.451 0.000 2.900 118 T HA 0.227 4.622 4.350 0.075 0.000 0.303 118 T C 0.615 175.657 174.700 0.571 0.000 1.142 118 T CA -0.367 62.034 62.100 0.501 0.000 1.007 118 T CB 1.688 70.818 68.868 0.437 0.000 1.156 118 T HN 0.596 nan 8.240 nan 0.000 0.490 119 S N 1.378 117.399 115.700 0.535 0.000 2.395 119 S HA 0.086 4.601 4.470 0.075 0.000 0.225 119 S C 0.852 175.579 174.600 0.212 0.000 1.027 119 S CA 0.893 59.247 58.200 0.256 0.000 0.965 119 S CB -0.404 62.886 63.200 0.151 0.000 0.812 119 S HN 0.870 nan 8.310 nan 0.000 0.482 120 T N 1.957 116.631 114.554 0.201 0.000 2.822 120 T HA 0.391 4.785 4.350 0.075 0.000 0.288 120 T C 1.144 175.907 174.700 0.104 0.000 0.991 120 T CA 0.858 63.036 62.100 0.130 0.000 1.176 120 T CB 0.242 69.174 68.868 0.108 0.000 0.951 120 T HN 0.705 nan 8.240 nan 0.000 0.526 121 G N 2.594 111.428 108.800 0.058 0.000 2.175 121 G HA2 -0.271 3.734 3.960 0.075 0.000 0.244 121 G HA3 -0.271 3.734 3.960 0.075 0.000 0.244 121 G C 0.009 174.945 174.900 0.060 0.000 0.982 121 G CA -0.045 45.065 45.100 0.017 0.000 0.641 121 G HN 0.834 nan 8.290 nan 0.000 0.527 122 Y N 1.313 121.625 120.300 0.020 0.000 2.497 122 Y HA 0.370 4.966 4.550 0.077 0.000 0.334 122 Y C 1.494 177.393 175.900 -0.001 0.000 1.199 122 Y CA 0.827 58.935 58.100 0.013 0.000 1.425 122 Y CB 0.836 39.299 38.460 0.005 0.000 1.291 122 Y HN 1.447 nan 8.280 nan 0.000 0.562 123 G N 3.194 111.333 108.800 -1.102 0.000 2.155 123 G HA2 -0.272 3.733 3.960 0.075 0.000 0.257 123 G HA3 -0.272 3.733 3.960 0.075 0.000 0.257 123 G C 0.170 174.905 174.900 -0.276 0.000 0.983 123 G CA 0.779 45.416 45.100 -0.772 0.000 0.676 123 G HN 1.230 nan 8.290 nan 0.000 0.528 124 T N -3.341 111.124 114.554 -0.148 0.000 2.724 124 T HA 0.684 5.079 4.350 0.075 0.000 0.274 124 T C 1.496 176.217 174.700 0.035 0.000 0.984 124 T CA -0.223 61.879 62.100 0.003 0.000 1.024 124 T CB 0.994 69.890 68.868 0.047 0.000 1.320 124 T HN 0.285 nan 8.240 nan 0.000 0.555 125 L N 0.817 122.123 121.223 0.138 0.000 2.450 125 L HA -0.011 4.374 4.340 0.075 0.000 0.224 125 L C 2.520 179.439 176.870 0.082 0.000 1.149 125 L CA 0.342 55.259 54.840 0.128 0.000 0.816 125 L CB -0.747 41.444 42.059 0.220 0.000 0.932 125 L HN 0.505 nan 8.230 nan 0.000 0.449 126 V N -0.444 119.496 119.914 0.043 0.000 2.283 126 V HA -0.252 3.913 4.120 0.075 0.000 0.243 126 V C 2.480 178.585 176.094 0.017 0.000 1.039 126 V CA 1.771 64.076 62.300 0.009 0.000 1.016 126 V CB -0.466 31.332 31.823 -0.040 0.000 0.650 126 V HN 0.520 nan 8.190 nan 0.000 0.449 127 Q N 0.295 120.106 119.800 0.018 0.000 2.079 127 Q HA -0.219 4.166 4.340 0.075 0.000 0.200 127 Q C 2.106 178.121 176.000 0.025 0.000 0.974 127 Q CA 1.887 57.712 55.803 0.038 0.000 0.840 127 Q CB -0.057 28.711 28.738 0.050 0.000 0.898 127 Q HN 0.738 nan 8.270 nan 0.000 0.430 128 E N -0.233 119.971 120.200 0.006 0.000 2.274 128 E HA 0.076 4.471 4.350 0.075 0.000 0.194 128 E C 0.777 177.387 176.600 0.016 0.000 0.996 128 E CA 0.372 56.775 56.400 0.006 0.000 0.840 128 E CB 0.022 29.719 29.700 -0.005 0.000 0.772 128 E HN 0.521 nan 8.360 nan 0.000 0.491 129 G N -0.755 108.059 108.800 0.024 0.000 2.795 129 G HA2 -0.040 3.965 3.960 0.075 0.000 0.664 129 G HA3 -0.040 3.965 3.960 0.075 0.000 0.664 129 G C 0.590 175.507 174.900 0.027 0.000 1.381 129 G CA -0.448 44.666 45.100 0.023 0.000 0.853 129 G HN 0.620 nan 8.290 nan 0.000 0.545 130 G N -1.720 107.092 108.800 0.020 0.000 2.213 130 G HA2 0.084 4.089 3.960 0.075 0.000 0.226 130 G HA3 0.084 4.089 3.960 0.075 0.000 0.226 130 G C 0.911 175.826 174.900 0.026 0.000 0.992 130 G CA 1.406 46.517 45.100 0.017 0.000 0.632 130 G HN 2.291 nan 8.290 nan 0.000 0.511 131 S N 2.154 117.887 115.700 0.056 0.000 2.549 131 S HA 0.537 5.052 4.470 0.075 0.000 0.279 131 S C -2.303 172.304 174.600 0.012 0.000 1.321 131 S CA -0.638 57.616 58.200 0.089 0.000 1.054 131 S CB 0.960 64.246 63.200 0.144 0.000 0.899 131 S HN 0.170 nan 8.310 nan 0.000 0.497 132 P HA 0.297 nan 4.420 nan 0.000 0.282 132 P C 0.010 177.266 177.300 -0.073 0.000 1.262 132 P CA -0.127 62.843 63.100 -0.218 0.000 0.773 132 P CB 0.540 31.844 31.700 -0.660 0.000 0.879 133 I N 1.994 122.530 120.570 -0.057 0.000 3.339 133 I HA 0.138 4.353 4.170 0.075 0.000 0.285 133 I C 0.980 177.140 176.117 0.072 0.000 1.201 133 I CA 0.622 61.943 61.300 0.035 0.000 1.434 133 I CB 0.242 38.246 38.000 0.008 0.000 1.152 133 I HN 0.256 nan 8.210 nan 0.000 0.443 134 K N 0.398 120.772 120.400 -0.045 0.000 2.553 134 K HA 0.346 4.711 4.320 0.075 0.000 0.250 134 K C -1.663 174.869 176.600 -0.113 0.000 0.953 134 K CA -0.552 55.728 56.287 -0.012 0.000 0.800 134 K CB 1.677 34.185 32.500 0.014 0.000 1.243 134 K HN -0.242 nan 8.250 nan 0.000 0.435 135 Y N 1.542 121.805 120.300 -0.063 0.000 2.354 135 Y HA 0.273 4.869 4.550 0.076 0.000 0.322 135 Y C 0.447 176.300 175.900 -0.078 0.000 1.253 135 Y CA -0.140 57.888 58.100 -0.119 0.000 1.272 135 Y CB 1.201 39.518 38.460 -0.238 0.000 1.255 135 Y HN 0.584 nan 8.280 nan 0.000 0.500 136 N N 1.495 120.282 118.700 0.145 0.000 2.498 136 N HA 0.096 4.881 4.740 0.075 0.000 0.287 136 N C 0.729 176.250 175.510 0.019 0.000 1.097 136 N CA -0.674 52.409 53.050 0.055 0.000 0.973 136 N CB 0.901 39.409 38.487 0.035 0.000 1.153 136 N HN 0.426 nan 8.380 nan 0.000 0.472 137 K N 0.736 121.133 120.400 -0.006 0.000 2.296 137 K HA -0.233 4.132 4.320 0.075 0.000 0.206 137 K C -0.344 176.221 176.600 -0.059 0.000 1.042 137 K CA 1.704 57.971 56.287 -0.034 0.000 0.934 137 K CB -0.264 32.220 32.500 -0.027 0.000 0.727 137 K HN 0.699 nan 8.250 nan 0.000 0.480 138 D N -2.284 118.089 120.400 -0.044 0.000 3.396 138 D HA 0.035 4.720 4.640 0.075 0.000 0.127 138 D C -0.707 175.575 176.300 -0.030 0.000 0.908 138 D CA 0.473 54.439 54.000 -0.057 0.000 1.954 138 D CB -0.693 40.059 40.800 -0.080 0.000 0.697 138 D HN 0.132 nan 8.370 nan 0.000 0.886 139 G N 1.177 109.974 108.800 -0.006 0.000 5.102 139 G HA2 0.457 4.462 3.960 0.075 0.000 0.212 139 G HA3 0.457 4.462 3.960 0.075 0.000 0.212 139 G C 0.367 175.282 174.900 0.026 0.000 0.832 139 G CA 0.886 45.988 45.100 0.003 0.000 0.718 139 G HN 0.913 nan 8.290 nan 0.000 0.506 140 S N -0.700 115.026 115.700 0.043 0.000 3.790 140 S HA -0.265 4.250 4.470 0.075 0.000 0.628 140 S C 0.349 175.039 174.600 0.151 0.000 2.348 140 S CA 0.863 59.120 58.200 0.095 0.000 3.927 140 S CB -1.357 61.870 63.200 0.045 0.000 0.236 140 S HN 0.869 nan 8.310 nan 0.000 0.953 141 I N 2.274 122.882 120.570 0.062 0.000 2.371 141 I HA 0.519 4.734 4.170 0.075 0.000 0.290 141 I C 1.207 177.313 176.117 -0.018 0.000 1.028 141 I CA 0.197 61.482 61.300 -0.024 0.000 1.345 141 I CB 1.236 39.193 38.000 -0.073 0.000 1.407 141 I HN 0.726 nan 8.210 nan 0.000 0.501 142 A N 7.309 130.112 122.820 -0.028 0.000 1.920 142 A HA 0.394 4.759 4.320 0.075 0.000 0.209 142 A C 0.841 178.410 177.584 -0.024 0.000 1.229 142 A CA 0.728 52.757 52.037 -0.013 0.000 0.671 142 A CB 0.223 19.224 19.000 0.002 0.000 0.886 142 A HN 0.616 nan 8.150 nan 0.000 0.461 143 I N 0.085 120.630 120.570 -0.042 0.000 2.447 143 I HA 0.551 4.766 4.170 0.075 0.000 0.287 143 I C -0.252 175.835 176.117 -0.049 0.000 1.023 143 I CA -0.582 60.699 61.300 -0.033 0.000 1.083 143 I CB 1.993 39.982 38.000 -0.018 0.000 1.245 143 I HN 0.225 nan 8.210 nan 0.000 0.434 144 A N 4.338 127.138 122.820 -0.035 0.000 2.325 144 A HA 0.720 5.085 4.320 0.075 0.000 0.333 144 A C 0.184 177.760 177.584 -0.013 0.000 1.155 144 A CA -0.548 51.469 52.037 -0.033 0.000 0.814 144 A CB 1.133 20.118 19.000 -0.026 0.000 1.206 144 A HN 0.760 nan 8.150 nan 0.000 0.482 145 S N 1.642 117.340 115.700 -0.004 0.000 2.563 145 S HA 0.231 4.746 4.470 0.075 0.000 0.284 145 S C -0.068 174.536 174.600 0.005 0.000 1.331 145 S CA 0.035 58.239 58.200 0.006 0.000 1.047 145 S CB 0.152 63.364 63.200 0.020 0.000 0.859 145 S HN 0.606 nan 8.310 nan 0.000 0.514 146 K N 2.241 122.642 120.400 0.003 0.000 2.144 146 K HA 0.447 4.812 4.320 0.075 0.000 0.270 146 K C -2.395 174.209 176.600 0.007 0.000 1.005 146 K CA -2.039 54.250 56.287 0.004 0.000 0.932 146 K CB 0.393 32.893 32.500 0.000 0.000 1.021 146 K HN 0.473 nan 8.250 nan 0.000 0.462 147 P HA 0.093 nan 4.420 nan 0.000 0.271 147 P C -0.900 176.410 177.300 0.016 0.000 1.233 147 P CA -0.282 62.829 63.100 0.017 0.000 0.789 147 P CB 0.597 32.310 31.700 0.021 0.000 0.951 148 R N 1.038 121.555 120.500 0.027 0.000 2.532 148 R HA 0.342 4.727 4.340 0.075 0.000 0.295 148 R C 0.201 176.540 176.300 0.066 0.000 0.968 148 R CA -0.760 55.356 56.100 0.026 0.000 0.916 148 R CB 0.572 30.887 30.300 0.025 0.000 1.124 148 R HN 0.544 nan 8.270 nan 0.000 0.463 149 E N 0.899 121.139 120.200 0.066 0.000 2.398 149 E HA 0.135 4.530 4.350 0.075 0.000 0.263 149 E C -0.355 176.362 176.600 0.195 0.000 1.046 149 E CA -0.064 56.405 56.400 0.114 0.000 0.908 149 E CB 0.956 30.725 29.700 0.115 0.000 0.963 149 E HN 0.113 nan 8.360 nan 0.000 0.431 150 V N 3.023 123.056 119.914 0.198 0.000 2.581 150 V HA 0.558 4.723 4.120 0.075 0.000 0.303 150 V C -0.092 176.116 176.094 0.190 0.000 1.041 150 V CA -0.611 61.828 62.300 0.232 0.000 0.907 150 V CB 1.683 33.627 31.823 0.203 0.000 0.994 150 V HN 0.638 nan 8.190 nan 0.000 0.442 151 R N 2.236 122.833 120.500 0.163 0.000 2.643 151 R HA 0.577 4.962 4.340 0.075 0.000 0.269 151 R C -1.622 174.585 176.300 -0.154 0.000 1.037 151 R CA -0.621 55.439 56.100 -0.066 0.000 0.894 151 R CB 2.167 32.358 30.300 -0.181 0.000 1.238 151 R HN 0.710 nan 8.270 nan 0.000 0.459 152 E N 2.344 122.334 120.200 -0.351 0.000 2.231 152 E HA 0.458 4.853 4.350 0.075 0.000 0.277 152 E C -1.294 174.940 176.600 -0.609 0.000 0.999 152 E CA -0.097 56.104 56.400 -0.332 0.000 0.827 152 E CB 1.008 30.502 29.700 -0.342 0.000 1.101 152 E HN 0.306 nan 8.360 nan 0.000 0.393 153 F N 0.715 120.702 119.950 0.062 0.000 2.581 153 F HA 0.285 4.845 4.527 0.056 0.000 0.311 153 F C 0.068 175.914 175.800 0.076 0.000 1.113 153 F CA -1.214 56.797 58.000 0.019 0.000 0.935 153 F CB 1.529 40.468 39.000 -0.101 0.000 1.232 153 F HN 0.463 nan 8.300 nan 0.000 0.445 154 N N 1.284 120.081 118.700 0.161 0.000 2.716 154 N HA -0.178 4.607 4.740 0.075 0.000 0.250 154 N C 0.852 176.385 175.510 0.039 0.000 1.033 154 N CA 0.641 53.748 53.050 0.094 0.000 0.727 154 N CB -0.897 37.663 38.487 0.122 0.000 0.950 154 N HN 1.264 nan 8.380 nan 0.000 0.541 155 G N -0.892 107.887 108.800 -0.036 0.000 2.179 155 G HA2 -0.380 3.625 3.960 0.075 0.000 0.257 155 G HA3 -0.380 3.625 3.960 0.075 0.000 0.257 155 G C -0.198 174.588 174.900 -0.190 0.000 1.010 155 G CA 0.798 45.831 45.100 -0.111 0.000 0.736 155 G HN 0.690 nan 8.290 nan 0.000 0.513 156 Q N -0.603 119.078 119.800 -0.199 0.000 2.451 156 Q HA 0.512 4.897 4.340 0.075 0.000 0.281 156 Q C -0.697 174.955 176.000 -0.581 0.000 1.099 156 Q CA -0.981 54.589 55.803 -0.387 0.000 0.806 156 Q CB 1.364 29.919 28.738 -0.306 0.000 1.419 156 Q HN 0.452 nan 8.270 nan 0.000 0.427 157 H N 1.995 120.674 119.070 -0.652 0.000 2.487 157 H HA 0.410 5.008 4.556 0.070 0.000 0.333 157 H C -0.931 173.904 175.328 -0.822 0.000 1.114 157 H CA 0.254 55.858 56.048 -0.740 0.000 1.310 157 H CB 0.557 29.492 29.762 -1.379 0.000 1.462 157 H HN 0.425 nan 8.280 nan 0.000 0.516 158 F N 1.247 121.193 119.950 -0.006 0.000 2.629 158 F HA 0.414 4.983 4.527 0.071 0.000 0.316 158 F C 0.297 176.269 175.800 0.287 0.000 1.081 158 F CA -1.074 57.024 58.000 0.163 0.000 0.954 158 F CB 1.810 40.962 39.000 0.253 0.000 1.337 158 F HN 0.356 nan 8.300 nan 0.000 0.474 159 I N 0.537 121.426 120.570 0.533 0.000 2.740 159 I HA 0.673 4.888 4.170 0.075 0.000 0.303 159 I C -1.607 174.640 176.117 0.217 0.000 1.044 159 I CA -1.224 60.305 61.300 0.381 0.000 1.064 159 I CB 2.100 40.243 38.000 0.238 0.000 1.249 159 I HN 0.442 nan 8.210 nan 0.000 0.433 160 L N 4.377 125.594 121.223 -0.010 0.000 2.281 160 L HA 0.470 4.855 4.340 0.075 0.000 0.285 160 L C -0.400 176.236 176.870 -0.389 0.000 1.074 160 L CA 0.598 55.156 54.840 -0.470 0.000 0.817 160 L CB 0.380 42.175 42.059 -0.439 0.000 1.168 160 L HN 0.584 nan 8.230 nan 0.000 0.434 161 E N 4.454 124.266 120.200 -0.646 0.000 2.222 161 E HA 0.376 4.771 4.350 0.075 0.000 0.267 161 E C -0.993 175.261 176.600 -0.575 0.000 0.884 161 E CA -0.538 55.514 56.400 -0.581 0.000 0.764 161 E CB 1.851 31.137 29.700 -0.690 0.000 1.169 161 E HN 0.607 nan 8.360 nan 0.000 0.413 162 E N 0.701 120.735 120.200 -0.276 0.000 2.248 162 E HA 0.536 4.931 4.350 0.075 0.000 0.272 162 E C -0.344 176.238 176.600 -0.029 0.000 1.008 162 E CA -0.840 55.471 56.400 -0.149 0.000 0.856 162 E CB 1.547 31.194 29.700 -0.090 0.000 1.120 162 E HN 0.530 nan 8.360 nan 0.000 0.397 163 A N 2.462 125.305 122.820 0.038 0.000 2.507 163 A HA 0.147 4.512 4.320 0.075 0.000 0.235 163 A C -0.121 177.498 177.584 0.058 0.000 1.070 163 A CA 0.331 52.424 52.037 0.092 0.000 0.768 163 A CB 0.009 19.058 19.000 0.082 0.000 1.011 163 A HN 0.545 nan 8.150 nan 0.000 0.502 164 I N 1.825 122.437 120.570 0.069 0.000 2.406 164 I HA 0.384 4.599 4.170 0.075 0.000 0.290 164 I C 0.280 176.426 176.117 0.049 0.000 0.999 164 I CA -0.188 61.142 61.300 0.051 0.000 1.124 164 I CB 1.454 39.487 38.000 0.054 0.000 1.289 164 I HN 0.667 nan 8.210 nan 0.000 0.441 165 R N 3.761 124.286 120.500 0.041 0.000 2.750 165 R HA 0.699 5.084 4.340 0.075 0.000 0.281 165 R C -0.331 175.993 176.300 0.041 0.000 0.972 165 R CA -0.822 55.302 56.100 0.040 0.000 0.912 165 R CB 2.465 32.786 30.300 0.034 0.000 1.187 165 R HN 0.763 nan 8.270 nan 0.000 0.464 166 G N -0.136 108.691 108.800 0.045 0.000 2.537 166 G HA2 0.168 4.173 3.960 0.075 0.000 0.323 166 G HA3 0.168 4.173 3.960 0.075 0.000 0.323 166 G C -0.058 174.869 174.900 0.044 0.000 1.207 166 G CA -0.439 44.696 45.100 0.057 0.000 0.976 166 G HN 0.498 nan 8.290 nan 0.000 0.487 167 D N -0.833 119.619 120.400 0.086 0.000 2.162 167 D HA 0.055 4.740 4.640 0.075 0.000 0.203 167 D C -0.172 176.054 176.300 -0.123 0.000 0.967 167 D CA 1.334 55.364 54.000 0.050 0.000 0.840 167 D CB 0.236 41.182 40.800 0.243 0.000 0.972 167 D HN 0.154 nan 8.370 nan 0.000 0.482 168 F N -0.593 119.379 119.950 0.036 0.000 2.613 168 F HA 0.552 5.124 4.527 0.075 0.000 0.314 168 F C -0.524 175.296 175.800 0.033 0.000 1.075 168 F CA -1.199 56.824 58.000 0.039 0.000 0.945 168 F CB 1.973 40.985 39.000 0.019 0.000 1.310 168 F HN -0.307 nan 8.300 nan 0.000 0.467 169 A N 2.433 125.378 122.820 0.207 0.000 2.374 169 A HA 0.832 5.197 4.320 0.075 0.000 0.305 169 A C -1.754 175.907 177.584 0.128 0.000 1.053 169 A CA -0.573 51.541 52.037 0.128 0.000 0.726 169 A CB 1.094 20.140 19.000 0.076 0.000 1.229 169 A HN 0.713 nan 8.150 nan 0.000 0.431 170 L N 3.302 124.584 121.223 0.097 0.000 2.294 170 L HA 0.545 4.930 4.340 0.075 0.000 0.283 170 L C -0.955 175.966 176.870 0.085 0.000 1.015 170 L CA -0.753 54.133 54.840 0.077 0.000 0.831 170 L CB 1.443 43.528 42.059 0.043 0.000 1.217 170 L HN 0.447 nan 8.230 nan 0.000 0.420 171 V N 2.888 122.863 119.914 0.101 0.000 2.604 171 V HA 0.411 4.576 4.120 0.075 0.000 0.305 171 V C -0.162 176.036 176.094 0.173 0.000 1.043 171 V CA -0.858 61.531 62.300 0.148 0.000 0.888 171 V CB 2.364 34.288 31.823 0.169 0.000 0.995 171 V HN 0.565 nan 8.190 nan 0.000 0.429 172 K N 3.532 124.062 120.400 0.217 0.000 2.185 172 K HA 0.848 5.213 4.320 0.075 0.000 0.269 172 K C -0.523 176.262 176.600 0.309 0.000 0.987 172 K CA 0.083 56.506 56.287 0.226 0.000 0.865 172 K CB 1.445 34.069 32.500 0.207 0.000 1.090 172 K HN 0.926 nan 8.250 nan 0.000 0.450 173 A N 3.276 126.211 122.820 0.192 0.000 2.530 173 A HA 0.516 4.881 4.320 0.075 0.000 0.288 173 A C -0.684 176.960 177.584 0.100 0.000 1.172 173 A CA -0.782 51.296 52.037 0.067 0.000 0.733 173 A CB 0.196 19.007 19.000 -0.315 0.000 1.320 173 A HN 0.905 nan 8.150 nan 0.000 0.419 174 W N 0.714 121.915 121.300 -0.165 0.000 2.619 174 W HA 0.333 5.038 4.660 0.074 0.000 0.309 174 W C 0.070 176.547 176.519 -0.070 0.000 1.126 174 W CA 1.120 58.401 57.345 -0.106 0.000 1.472 174 W CB -0.058 29.360 29.460 -0.070 0.000 1.164 174 W HN 0.553 nan 8.180 nan 0.000 0.503 175 K N -0.299 119.998 120.400 -0.171 0.000 2.395 175 K HA 0.663 5.028 4.320 0.075 0.000 0.247 175 K C -1.256 175.357 176.600 0.022 0.000 0.973 175 K CA -0.808 55.370 56.287 -0.181 0.000 0.828 175 K CB 2.197 34.487 32.500 -0.350 0.000 1.272 175 K HN -0.125 nan 8.250 nan 0.000 0.439 176 A N 1.598 124.477 122.820 0.099 0.000 2.393 176 A HA 0.459 4.824 4.320 0.075 0.000 0.306 176 A C -1.276 176.396 177.584 0.148 0.000 1.050 176 A CA -0.828 51.318 52.037 0.183 0.000 0.724 176 A CB 0.954 20.040 19.000 0.143 0.000 1.248 176 A HN 0.816 nan 8.150 nan 0.000 0.424 177 D N 0.775 121.278 120.400 0.171 0.000 2.451 177 D HA 0.183 4.868 4.640 0.075 0.000 0.259 177 D C 0.635 176.988 176.300 0.089 0.000 1.201 177 D CA -0.403 53.557 54.000 -0.068 0.000 1.028 177 D CB 0.449 41.134 40.800 -0.193 0.000 1.095 177 D HN 0.392 nan 8.370 nan 0.000 0.539 178 Q N -0.724 119.060 119.800 -0.027 0.000 2.500 178 Q HA 0.010 4.395 4.340 0.075 0.000 0.213 178 Q C 1.249 177.300 176.000 0.085 0.000 0.974 178 Q CA 0.992 56.739 55.803 -0.093 0.000 0.918 178 Q CB 0.015 28.628 28.738 -0.208 0.000 0.980 178 Q HN 0.651 nan 8.270 nan 0.000 0.505 179 A N -0.225 122.693 122.820 0.165 0.000 2.220 179 A HA 0.384 4.749 4.320 0.075 0.000 0.211 179 A C 1.480 179.222 177.584 0.263 0.000 1.176 179 A CA 0.829 52.980 52.037 0.189 0.000 0.834 179 A CB 0.280 19.342 19.000 0.104 0.000 0.868 179 A HN 0.392 nan 8.150 nan 0.000 0.488 180 G N -0.557 108.437 108.800 0.324 0.000 2.163 180 G HA2 -0.215 3.790 3.960 0.075 0.000 0.213 180 G HA3 -0.215 3.790 3.960 0.075 0.000 0.213 180 G C -0.116 174.849 174.900 0.109 0.000 0.991 180 G CA -0.009 45.186 45.100 0.159 0.000 0.653 180 G HN 0.564 nan 8.290 nan 0.000 0.518 181 N N -0.535 118.264 118.700 0.165 0.000 2.508 181 N HA 0.528 5.313 4.740 0.075 0.000 0.264 181 N C -0.228 175.336 175.510 0.090 0.000 1.216 181 N CA 0.175 53.306 53.050 0.134 0.000 0.943 181 N CB 1.762 40.380 38.487 0.217 0.000 1.113 181 N HN 0.136 nan 8.380 nan 0.000 0.447 182 V N 0.369 120.206 119.914 -0.127 0.000 2.925 182 V HA 0.592 4.757 4.120 0.075 0.000 0.311 182 V C -0.123 175.616 176.094 -0.591 0.000 1.104 182 V CA -0.666 61.450 62.300 -0.307 0.000 0.954 182 V CB 2.084 33.743 31.823 -0.274 0.000 1.022 182 V HN 0.909 nan 8.190 nan 0.000 0.427 183 T N 0.178 114.299 114.554 -0.721 0.000 2.887 183 T HA 0.849 5.244 4.350 0.075 0.000 0.292 183 T C -1.175 173.274 174.700 -0.418 0.000 1.087 183 T CA -0.598 61.092 62.100 -0.683 0.000 1.009 183 T CB 1.972 70.290 68.868 -0.916 0.000 1.203 183 T HN 0.193 nan 8.240 nan 0.000 0.518 184 F N -0.204 120.048 119.950 0.504 0.000 2.563 184 F HA 0.673 5.245 4.527 0.075 0.000 0.316 184 F C 0.377 176.327 175.800 0.249 0.000 1.076 184 F CA -1.182 57.005 58.000 0.312 0.000 0.921 184 F CB 2.308 41.395 39.000 0.144 0.000 1.209 184 F HN 0.568 nan 8.300 nan 0.000 0.462 185 R N 3.017 123.615 120.500 0.163 0.000 2.265 185 R HA 0.401 4.786 4.340 0.075 0.000 0.319 185 R C 0.121 176.149 176.300 -0.453 0.000 1.006 185 R CA -0.204 55.691 56.100 -0.342 0.000 0.880 185 R CB 0.542 30.274 30.300 -0.947 0.000 1.077 185 R HN 0.790 nan 8.270 nan 0.000 0.454 186 K N 0.796 120.760 120.400 -0.726 0.000 2.004 186 K HA -0.313 4.052 4.320 0.075 0.000 0.116 186 K C 0.731 176.695 176.600 -1.060 0.000 1.340 186 K CA 1.942 57.334 56.287 -1.491 0.000 0.509 186 K CB -1.376 30.539 32.500 -0.976 0.000 0.538 186 K HN 0.758 nan 8.250 nan 0.000 0.955 187 S N 0.467 115.770 115.700 -0.663 0.000 2.650 187 S HA 0.227 4.742 4.470 0.075 0.000 0.219 187 S C 1.486 175.970 174.600 -0.193 0.000 0.960 187 S CA 0.579 58.596 58.200 -0.305 0.000 0.925 187 S CB 0.385 63.500 63.200 -0.141 0.000 0.775 187 S HN 0.589 nan 8.310 nan 0.000 0.525 188 A N 1.648 124.359 122.820 -0.183 0.000 2.167 188 A HA 0.170 4.534 4.320 0.075 0.000 0.214 188 A C 2.179 179.740 177.584 -0.038 0.000 1.151 188 A CA 0.497 52.502 52.037 -0.054 0.000 0.735 188 A CB -0.529 18.448 19.000 -0.039 0.000 0.802 188 A HN 0.568 nan 8.150 nan 0.000 0.467 189 R N 0.762 121.174 120.500 -0.147 0.000 2.075 189 R HA -0.248 4.137 4.340 0.075 0.000 0.230 189 R C 1.766 177.867 176.300 -0.332 0.000 1.140 189 R CA 1.971 57.861 56.100 -0.351 0.000 0.928 189 R CB -0.521 29.561 30.300 -0.364 0.000 0.834 189 R HN 0.749 nan 8.270 nan 0.000 0.429 190 N N -0.814 117.752 118.700 -0.224 0.000 1.060 190 N HA -0.348 4.437 4.740 0.075 0.000 0.145 190 N C 0.918 176.312 175.510 -0.193 0.000 0.398 190 N CA 2.688 55.652 53.050 -0.142 0.000 0.963 190 N CB -1.496 37.061 38.487 0.117 0.000 1.550 190 N HN 0.234 nan 8.380 nan 0.000 0.474 191 F N 0.116 120.038 119.950 -0.047 0.000 2.789 191 F HA 0.271 4.842 4.527 0.073 0.000 0.300 191 F C 2.070 177.803 175.800 -0.112 0.000 1.132 191 F CA 0.013 57.983 58.000 -0.049 0.000 1.404 191 F CB -0.311 38.700 39.000 0.018 0.000 1.114 191 F HN 0.263 nan 8.300 nan 0.000 0.584 192 N N 0.578 119.257 118.700 -0.036 0.000 2.166 192 N HA -0.176 4.609 4.740 0.075 0.000 0.186 192 N C 2.108 177.496 175.510 -0.203 0.000 1.019 192 N CA 1.102 54.106 53.050 -0.077 0.000 0.856 192 N CB -0.343 38.115 38.487 -0.047 0.000 0.993 192 N HN 0.361 nan 8.380 nan 0.000 0.426 193 L N 1.888 122.805 121.223 -0.510 0.000 2.023 193 L HA -0.005 4.380 4.340 0.075 0.000 0.205 193 L C -0.806 175.952 176.870 -0.187 0.000 1.073 193 L CA 1.288 55.907 54.840 -0.368 0.000 0.745 193 L CB -1.094 40.673 42.059 -0.487 0.000 0.900 193 L HN 0.064 nan 8.230 nan 0.000 0.435 194 P HA -0.160 nan 4.420 nan 0.000 0.220 194 P C 1.814 179.064 177.300 -0.083 0.000 1.152 194 P CA 1.591 64.604 63.100 -0.144 0.000 0.812 194 P CB -0.077 31.543 31.700 -0.133 0.000 0.792 195 M N -0.846 118.748 119.600 -0.009 0.000 2.202 195 M HA -0.152 4.373 4.480 0.075 0.000 0.262 195 M C 2.255 178.552 176.300 -0.005 0.000 1.063 195 M CA 1.376 56.696 55.300 0.032 0.000 1.097 195 M CB -1.053 31.598 32.600 0.086 0.000 1.382 195 M HN -0.003 nan 8.290 nan 0.000 0.413 196 C N 0.888 120.170 119.300 -0.030 0.000 2.409 196 C HA -0.135 4.370 4.460 0.075 0.000 0.288 196 C C 2.102 177.015 174.990 -0.130 0.000 1.395 196 C CA 1.121 60.111 59.018 -0.046 0.000 1.792 196 C CB -1.025 26.711 27.740 -0.006 0.000 1.847 196 C HN 0.461 nan 8.230 nan 0.000 0.534 197 K N -0.389 119.883 120.400 -0.213 0.000 2.374 197 K HA 0.285 4.649 4.320 0.075 0.000 0.202 197 K C 1.024 177.614 176.600 -0.018 0.000 1.040 197 K CA 0.464 56.619 56.287 -0.221 0.000 1.085 197 K CB 0.355 32.514 32.500 -0.569 0.000 0.873 197 K HN 0.258 nan 8.250 nan 0.000 0.539 198 A N 1.174 123.990 122.820 -0.007 0.000 2.535 198 A HA 0.566 4.930 4.320 0.075 0.000 0.273 198 A C 0.228 177.840 177.584 0.046 0.000 1.267 198 A CA -0.261 51.794 52.037 0.030 0.000 0.940 198 A CB 0.306 19.320 19.000 0.025 0.000 1.101 198 A HN 0.202 nan 8.150 nan 0.000 0.521 199 A N -0.635 122.219 122.820 0.057 0.000 2.454 199 A HA 0.618 4.983 4.320 0.075 0.000 0.302 199 A C 0.565 178.187 177.584 0.065 0.000 1.079 199 A CA 0.172 52.235 52.037 0.042 0.000 0.731 199 A CB 0.931 19.951 19.000 0.033 0.000 1.299 199 A HN 0.276 nan 8.150 nan 0.000 0.413 200 E N 0.778 120.963 120.200 -0.025 0.000 2.077 200 E HA -0.078 4.317 4.350 0.075 0.000 0.193 200 E C 0.073 176.617 176.600 -0.093 0.000 0.989 200 E CA 1.972 58.329 56.400 -0.071 0.000 0.800 200 E CB 0.086 29.696 29.700 -0.151 0.000 0.746 200 E HN 0.533 nan 8.360 nan 0.000 0.452 201 T N 1.327 115.756 114.554 -0.209 0.000 2.864 201 T HA 0.266 4.661 4.350 0.075 0.000 0.299 201 T C -0.928 173.812 174.700 0.065 0.000 1.011 201 T CA -0.436 61.626 62.100 -0.064 0.000 0.975 201 T CB 1.388 69.914 68.868 -0.569 0.000 0.962 201 T HN 0.193 nan 8.240 nan 0.000 0.448 202 T N 0.617 115.295 114.554 0.207 0.000 2.799 202 T HA 0.696 5.091 4.350 0.075 0.000 0.286 202 T C -0.142 174.573 174.700 0.025 0.000 0.973 202 T CA -0.723 61.370 62.100 -0.013 0.000 1.035 202 T CB 1.013 69.745 68.868 -0.226 0.000 0.932 202 T HN 0.265 nan 8.240 nan 0.000 0.469 203 V N 3.575 123.526 119.914 0.063 0.000 2.487 203 V HA 0.538 4.703 4.120 0.075 0.000 0.298 203 V C -0.341 175.771 176.094 0.031 0.000 1.028 203 V CA -0.826 61.498 62.300 0.040 0.000 0.860 203 V CB 1.755 33.609 31.823 0.052 0.000 0.991 203 V HN 0.899 nan 8.190 nan 0.000 0.427 204 V N 4.878 124.797 119.914 0.009 0.000 2.495 204 V HA 0.525 4.690 4.120 0.075 0.000 0.298 204 V C -0.217 175.903 176.094 0.044 0.000 1.031 204 V CA -0.663 61.657 62.300 0.034 0.000 0.871 204 V CB 1.998 33.824 31.823 0.005 0.000 0.988 204 V HN 1.065 nan 8.190 nan 0.000 0.432 205 E N 4.318 124.573 120.200 0.091 0.000 2.171 205 E HA 0.751 5.145 4.350 0.075 0.000 0.271 205 E C -0.834 175.870 176.600 0.173 0.000 0.916 205 E CA -0.768 55.714 56.400 0.137 0.000 0.774 205 E CB 2.255 32.053 29.700 0.163 0.000 1.128 205 E HN 0.509 nan 8.360 nan 0.000 0.403 206 V N -0.019 120.002 119.914 0.178 0.000 3.074 206 V HA 0.396 4.561 4.120 0.075 0.000 0.314 206 V C 0.418 176.618 176.094 0.176 0.000 1.117 206 V CA -0.793 61.589 62.300 0.136 0.000 1.014 206 V CB 1.783 33.652 31.823 0.077 0.000 1.057 206 V HN 0.844 nan 8.190 nan 0.000 0.438 207 E N 0.345 120.586 120.200 0.068 0.000 2.299 207 E HA 0.205 4.600 4.350 0.075 0.000 0.193 207 E C 0.343 177.014 176.600 0.118 0.000 0.998 207 E CA 0.677 57.113 56.400 0.060 0.000 0.851 207 E CB 0.500 30.174 29.700 -0.043 0.000 0.795 207 E HN 0.802 nan 8.360 nan 0.000 0.492 208 E N 0.302 120.538 120.200 0.060 0.000 2.372 208 E HA 0.339 4.734 4.350 0.075 0.000 0.279 208 E C -1.520 175.076 176.600 -0.007 0.000 0.946 208 E CA -0.418 55.992 56.400 0.018 0.000 0.769 208 E CB 1.720 31.395 29.700 -0.042 0.000 1.230 208 E HN -0.063 nan 8.360 nan 0.000 0.442 209 I N 3.920 124.492 120.570 0.004 0.000 2.378 209 I HA 0.392 4.607 4.170 0.075 0.000 0.291 209 I C 0.069 176.136 176.117 -0.084 0.000 0.992 209 I CA -0.910 60.393 61.300 0.004 0.000 1.154 209 I CB 1.525 39.563 38.000 0.064 0.000 1.315 209 I HN 0.309 nan 8.210 nan 0.000 0.448 210 V N 1.672 121.494 119.914 -0.155 0.000 3.158 210 V HA 0.586 4.751 4.120 0.075 0.000 0.315 210 V C -0.428 175.514 176.094 -0.254 0.000 1.148 210 V CA -0.937 61.221 62.300 -0.237 0.000 1.042 210 V CB 1.907 33.504 31.823 -0.376 0.000 1.101 210 V HN 0.482 nan 8.190 nan 0.000 0.448 211 D N 1.085 121.337 120.400 -0.247 0.000 2.423 211 D HA 0.326 5.011 4.640 0.075 0.000 0.238 211 D C 0.304 176.455 176.300 -0.247 0.000 1.142 211 D CA 0.373 54.246 54.000 -0.212 0.000 0.884 211 D CB 0.776 41.474 40.800 -0.171 0.000 1.199 211 D HN 0.583 nan 8.370 nan 0.000 0.438 212 I N 0.875 121.342 120.570 -0.171 0.000 2.618 212 I HA 0.145 4.360 4.170 0.075 0.000 0.284 212 I C 1.645 177.675 176.117 -0.145 0.000 1.146 212 I CA 0.682 61.898 61.300 -0.140 0.000 1.425 212 I CB 0.484 38.438 38.000 -0.076 0.000 1.383 212 I HN 0.697 nan 8.210 nan 0.000 0.562 213 G N 3.424 112.134 108.800 -0.149 0.000 2.218 213 G HA2 -0.265 3.739 3.960 0.075 0.000 0.216 213 G HA3 -0.265 3.739 3.960 0.075 0.000 0.216 213 G C 0.890 175.690 174.900 -0.167 0.000 0.994 213 G CA 0.254 45.286 45.100 -0.113 0.000 0.637 213 G HN 0.567 nan 8.290 nan 0.000 0.505 214 S N -0.020 115.477 115.700 -0.339 0.000 2.481 214 S HA 0.308 4.823 4.470 0.075 0.000 0.231 214 S C 0.527 174.944 174.600 -0.306 0.000 0.996 214 S CA 0.611 58.572 58.200 -0.399 0.000 0.942 214 S CB -0.055 62.776 63.200 -0.615 0.000 0.768 214 S HN 0.382 nan 8.310 nan 0.000 0.520 215 F N 1.508 121.404 119.950 -0.091 0.000 2.450 215 F HA 0.671 5.244 4.527 0.075 0.000 0.332 215 F C 0.494 176.262 175.800 -0.053 0.000 1.093 215 F CA -2.361 55.585 58.000 -0.091 0.000 1.003 215 F CB 0.506 39.439 39.000 -0.112 0.000 1.151 215 F HN -0.088 nan 8.300 nan 0.000 0.474 216 A N 4.778 127.700 122.820 0.171 0.000 2.450 216 A HA 0.371 4.736 4.320 0.075 0.000 0.255 216 A C -1.447 176.195 177.584 0.096 0.000 1.096 216 A CA -1.106 50.988 52.037 0.096 0.000 0.778 216 A CB -0.119 18.925 19.000 0.072 0.000 1.031 216 A HN 0.590 nan 8.150 nan 0.000 0.494 217 P HA -0.166 nan 4.420 nan 0.000 0.219 217 P C 0.626 177.955 177.300 0.049 0.000 1.146 217 P CA 1.303 64.442 63.100 0.064 0.000 0.808 217 P CB 0.289 32.018 31.700 0.049 0.000 0.779 218 E N -0.186 120.043 120.200 0.047 0.000 2.274 218 E HA -0.088 4.307 4.350 0.075 0.000 0.194 218 E C 0.800 177.433 176.600 0.055 0.000 0.996 218 E CA 0.862 57.290 56.400 0.047 0.000 0.840 218 E CB -0.413 29.314 29.700 0.044 0.000 0.772 218 E HN 0.303 nan 8.360 nan 0.000 0.491 219 D N -0.187 120.239 120.400 0.042 0.000 2.525 219 D HA 0.133 4.818 4.640 0.075 0.000 0.229 219 D C -0.296 175.926 176.300 -0.129 0.000 1.202 219 D CA -0.054 53.964 54.000 0.031 0.000 0.828 219 D CB 0.248 41.075 40.800 0.044 0.000 1.008 219 D HN 0.161 nan 8.370 nan 0.000 0.493 220 I N 0.931 121.435 120.570 -0.110 0.000 2.337 220 I HA 0.041 4.255 4.170 0.075 0.000 0.291 220 I C 1.616 177.708 176.117 -0.041 0.000 1.046 220 I CA -0.202 60.943 61.300 -0.258 0.000 1.324 220 I CB 0.804 38.737 38.000 -0.112 0.000 1.409 220 I HN 0.027 nan 8.210 nan 0.000 0.494 221 H N 6.086 125.090 119.070 -0.110 0.000 2.326 221 H HA 0.093 4.694 4.556 0.075 0.000 0.301 221 H C 0.136 175.543 175.328 0.131 0.000 1.081 221 H CA 0.515 56.606 56.048 0.071 0.000 1.334 221 H CB 0.420 30.325 29.762 0.239 0.000 1.385 221 H HN 0.322 nan 8.280 nan 0.000 0.504 222 I N 1.679 122.368 120.570 0.198 0.000 2.439 222 I HA 0.232 4.447 4.170 0.075 0.000 0.283 222 I C -2.531 173.678 176.117 0.153 0.000 1.023 222 I CA -2.630 58.797 61.300 0.212 0.000 1.100 222 I CB 1.776 39.915 38.000 0.232 0.000 1.238 222 I HN -0.170 nan 8.210 nan 0.000 0.445 223 P HA 0.126 nan 4.420 nan 0.000 0.271 223 P C 0.701 178.063 177.300 0.103 0.000 1.218 223 P CA -0.346 62.828 63.100 0.123 0.000 0.780 223 P CB 0.563 32.319 31.700 0.092 0.000 0.901 224 K N 3.018 123.453 120.400 0.058 0.000 2.293 224 K HA -0.186 4.179 4.320 0.075 0.000 0.204 224 K C 1.584 178.193 176.600 0.015 0.000 1.045 224 K CA 1.498 57.813 56.287 0.046 0.000 0.933 224 K CB -0.881 31.655 32.500 0.061 0.000 0.736 224 K HN 0.358 nan 8.250 nan 0.000 0.463 225 I N 0.384 120.917 120.570 -0.061 0.000 2.454 225 I HA -0.242 3.973 4.170 0.075 0.000 0.254 225 I C 1.055 177.093 176.117 -0.132 0.000 1.156 225 I CA 1.116 62.330 61.300 -0.143 0.000 1.433 225 I CB 0.109 37.922 38.000 -0.311 0.000 1.082 225 I HN 0.114 nan 8.210 nan 0.000 0.432 226 Y N -0.204 120.095 120.300 -0.002 0.000 2.482 226 Y HA 0.222 4.817 4.550 0.074 0.000 0.270 226 Y C 0.585 176.309 175.900 -0.293 0.000 1.152 226 Y CA -0.131 57.916 58.100 -0.088 0.000 1.292 226 Y CB 0.031 38.465 38.460 -0.043 0.000 1.070 226 Y HN -0.175 nan 8.280 nan 0.000 0.528 227 V N 1.833 121.716 119.914 -0.052 0.000 2.304 227 V HA 0.119 4.284 4.120 0.075 0.000 0.269 227 V C 0.421 176.472 176.094 -0.073 0.000 1.036 227 V CA -0.585 61.639 62.300 -0.127 0.000 0.840 227 V CB 0.454 32.248 31.823 -0.049 0.000 1.036 227 V HN 0.348 nan 8.190 nan 0.000 0.466 228 H N 3.703 122.786 119.070 0.023 0.000 2.431 228 H HA 0.285 4.885 4.556 0.074 0.000 0.295 228 H C 0.682 176.030 175.328 0.033 0.000 1.038 228 H CA 0.513 56.573 56.048 0.019 0.000 1.360 228 H CB 0.464 30.237 29.762 0.017 0.000 1.433 228 H HN 0.451 nan 8.280 nan 0.000 0.536 229 R N 0.622 121.192 120.500 0.118 0.000 2.621 229 R HA 0.453 4.838 4.340 0.075 0.000 0.284 229 R C -1.301 174.987 176.300 -0.021 0.000 0.998 229 R CA -0.696 55.477 56.100 0.123 0.000 0.895 229 R CB 2.931 33.276 30.300 0.075 0.000 1.195 229 R HN -0.042 nan 8.270 nan 0.000 0.450 230 L N 3.275 124.457 121.223 -0.069 0.000 2.408 230 L HA 0.665 5.050 4.340 0.075 0.000 0.268 230 L C -1.512 175.369 176.870 0.020 0.000 0.986 230 L CA -0.770 53.969 54.840 -0.168 0.000 0.820 230 L CB 2.118 43.831 42.059 -0.576 0.000 1.303 230 L HN 0.519 nan 8.230 nan 0.000 0.411 231 V N 4.840 124.796 119.914 0.071 0.000 2.971 231 V HA 0.443 4.607 4.120 0.075 0.000 0.309 231 V C -0.750 175.439 176.094 0.158 0.000 1.130 231 V CA -0.885 61.506 62.300 0.152 0.000 0.964 231 V CB 2.521 34.413 31.823 0.115 0.000 1.029 231 V HN 0.897 nan 8.190 nan 0.000 0.427 232 K N 4.370 124.879 120.400 0.182 0.000 2.285 232 K HA 0.546 4.911 4.320 0.075 0.000 0.286 232 K C 0.346 177.053 176.600 0.178 0.000 1.072 232 K CA 0.108 56.508 56.287 0.188 0.000 0.913 232 K CB 0.684 33.285 32.500 0.169 0.000 1.067 232 K HN 0.993 nan 8.250 nan 0.000 0.479 233 G N 3.372 112.323 108.800 0.253 0.000 2.353 233 G HA2 -0.079 3.926 3.960 0.075 0.000 0.239 233 G HA3 -0.079 3.926 3.960 0.075 0.000 0.239 233 G C 0.272 175.166 174.900 -0.011 0.000 1.295 233 G CA -0.232 44.927 45.100 0.098 0.000 0.884 233 G HN 0.909 nan 8.290 nan 0.000 0.537 234 E N 0.626 120.763 120.200 -0.105 0.000 2.076 234 E HA 0.004 4.399 4.350 0.075 0.000 0.190 234 E C 0.987 177.514 176.600 -0.122 0.000 0.979 234 E CA 0.803 57.164 56.400 -0.066 0.000 0.807 234 E CB 0.183 29.856 29.700 -0.045 0.000 0.761 234 E HN 0.356 nan 8.360 nan 0.000 0.454 235 K N -0.067 120.160 120.400 -0.288 0.000 2.443 235 K HA 0.239 4.604 4.320 0.075 0.000 0.252 235 K C -1.931 174.371 176.600 -0.495 0.000 0.933 235 K CA -0.536 55.608 56.287 -0.238 0.000 0.792 235 K CB 1.257 33.695 32.500 -0.104 0.000 1.185 235 K HN -0.104 nan 8.250 nan 0.000 0.425 236 Y N 2.170 122.526 120.300 0.093 0.000 2.363 236 Y HA 0.195 4.790 4.550 0.075 0.000 0.325 236 Y C 0.850 176.809 175.900 0.099 0.000 0.984 236 Y CA -0.593 57.573 58.100 0.109 0.000 1.248 236 Y CB 1.784 40.304 38.460 0.099 0.000 1.116 236 Y HN 0.663 nan 8.280 nan 0.000 0.470 237 E N 2.107 122.443 120.200 0.227 0.000 2.347 237 E HA -0.111 4.283 4.350 0.075 0.000 0.196 237 E C 0.187 176.837 176.600 0.083 0.000 1.008 237 E CA 0.351 56.823 56.400 0.120 0.000 0.852 237 E CB 0.058 29.791 29.700 0.056 0.000 0.783 237 E HN 0.553 nan 8.360 nan 0.000 0.505 238 K N 1.196 121.688 120.400 0.154 0.000 3.071 238 K HA -0.226 4.139 4.320 0.075 0.000 0.262 238 K C -0.493 176.120 176.600 0.021 0.000 0.977 238 K CA 0.349 56.691 56.287 0.092 0.000 0.721 238 K CB -1.171 31.370 32.500 0.068 0.000 1.293 238 K HN 0.201 nan 8.250 nan 0.000 0.475 239 R N 0.303 120.790 120.500 -0.021 0.000 2.590 239 R HA 0.266 4.651 4.340 0.075 0.000 0.274 239 R C 0.546 176.821 176.300 -0.041 0.000 1.061 239 R CA 0.173 56.200 56.100 -0.122 0.000 1.081 239 R CB 0.468 30.545 30.300 -0.372 0.000 0.984 239 R HN 0.195 nan 8.270 nan 0.000 0.448 240 I N 1.718 122.257 120.570 -0.052 0.000 2.418 240 I HA 0.058 4.273 4.170 0.075 0.000 0.287 240 I C 1.265 177.369 176.117 -0.022 0.000 1.008 240 I CA -0.212 61.078 61.300 -0.017 0.000 1.104 240 I CB 1.997 39.988 38.000 -0.016 0.000 1.264 240 I HN 0.746 nan 8.210 nan 0.000 0.438 241 E N 5.612 125.815 120.200 0.004 0.000 2.028 241 E HA 0.032 4.427 4.350 0.075 0.000 0.190 241 E C 0.456 177.056 176.600 -0.000 0.000 0.984 241 E CA 0.932 57.336 56.400 0.006 0.000 0.800 241 E CB 0.493 30.212 29.700 0.031 0.000 0.758 241 E HN 0.453 nan 8.360 nan 0.000 0.448 242 R N 0.865 121.367 120.500 0.003 0.000 2.371 242 R HA 0.275 4.660 4.340 0.075 0.000 0.312 242 R C -1.422 174.860 176.300 -0.030 0.000 0.980 242 R CA -0.610 55.482 56.100 -0.012 0.000 0.867 242 R CB 1.405 31.704 30.300 -0.002 0.000 1.163 242 R HN 0.074 nan 8.270 nan 0.000 0.492 243 L N 2.608 123.804 121.223 -0.046 0.000 2.283 243 L HA 0.314 4.699 4.340 0.075 0.000 0.287 243 L C -0.821 175.984 176.870 -0.108 0.000 1.073 243 L CA 0.525 55.330 54.840 -0.058 0.000 0.822 243 L CB 1.224 43.255 42.059 -0.047 0.000 1.186 243 L HN 0.448 nan 8.230 nan 0.000 0.436 244 S N 4.276 119.883 115.700 -0.154 0.000 2.669 244 S HA 0.631 5.146 4.470 0.075 0.000 0.315 244 S C -0.515 173.926 174.600 -0.266 0.000 1.106 244 S CA -0.574 57.421 58.200 -0.342 0.000 1.107 244 S CB 1.356 64.174 63.200 -0.637 0.000 0.990 244 S HN 0.359 nan 8.310 nan 0.000 0.471 245 V N 3.456 123.255 119.914 -0.192 0.000 2.667 245 V HA 0.486 4.651 4.120 0.075 0.000 0.308 245 V C 0.732 176.816 176.094 -0.017 0.000 1.048 245 V CA -1.043 61.220 62.300 -0.062 0.000 0.928 245 V CB 1.879 33.678 31.823 -0.040 0.000 1.004 245 V HN 0.746 nan 8.190 nan 0.000 0.444 263 R N 0.363 120.821 120.500 -0.069 0.000 2.092 263 R HA -0.186 4.198 4.340 0.075 0.000 0.231 263 R C 1.956 178.233 176.300 -0.039 0.000 1.119 263 R CA 2.190 58.267 56.100 -0.038 0.000 0.970 263 R CB 0.077 30.373 30.300 -0.006 0.000 0.864 263 R HN 0.591 nan 8.270 nan 0.000 0.440 264 E N 0.218 120.393 120.200 -0.041 0.000 2.204 264 E HA -0.174 4.220 4.350 0.075 0.000 0.194 264 E C 1.886 178.430 176.600 -0.094 0.000 0.989 264 E CA 1.133 57.512 56.400 -0.036 0.000 0.824 264 E CB 0.059 29.753 29.700 -0.011 0.000 0.756 264 E HN 0.157 nan 8.360 nan 0.000 0.477 265 R N -0.230 120.188 120.500 -0.138 0.000 2.062 265 R HA -0.020 4.365 4.340 0.075 0.000 0.231 265 R C 2.296 178.524 176.300 -0.120 0.000 1.136 265 R CA 1.669 57.662 56.100 -0.178 0.000 0.948 265 R CB -0.278 29.790 30.300 -0.386 0.000 0.845 265 R HN 0.241 nan 8.270 nan 0.000 0.430 266 I N 0.409 120.916 120.570 -0.106 0.000 2.163 266 I HA -0.333 3.882 4.170 0.075 0.000 0.243 266 I C 2.164 178.250 176.117 -0.052 0.000 1.085 266 I CA 1.448 62.711 61.300 -0.062 0.000 1.347 266 I CB -0.313 37.664 38.000 -0.039 0.000 1.044 266 I HN 0.216 nan 8.210 nan 0.000 0.408 267 I N 0.661 121.203 120.570 -0.046 0.000 2.163 267 I HA -0.320 3.895 4.170 0.075 0.000 0.243 267 I C 2.448 178.493 176.117 -0.120 0.000 1.085 267 I CA 1.662 62.946 61.300 -0.028 0.000 1.347 267 I CB -0.376 37.643 38.000 0.031 0.000 1.044 267 I HN 0.149 nan 8.210 nan 0.000 0.408 268 K N -0.072 120.199 120.400 -0.215 0.000 2.283 268 K HA -0.179 4.186 4.320 0.075 0.000 0.202 268 K C 2.172 178.676 176.600 -0.161 0.000 1.048 268 K CA 0.777 56.876 56.287 -0.313 0.000 0.948 268 K CB -0.020 32.293 32.500 -0.311 0.000 0.742 268 K HN 0.058 nan 8.250 nan 0.000 0.458 269 R N 0.922 121.366 120.500 -0.092 0.000 2.112 269 R HA 0.114 4.499 4.340 0.075 0.000 0.216 269 R C 1.776 178.023 176.300 -0.088 0.000 1.080 269 R CA 1.283 57.347 56.100 -0.060 0.000 0.996 269 R CB -0.528 29.759 30.300 -0.021 0.000 0.902 269 R HN 0.079 nan 8.270 nan 0.000 0.449 270 A N 0.509 123.273 122.820 -0.092 0.000 2.019 270 A HA 0.018 4.383 4.320 0.075 0.000 0.219 270 A C 2.217 179.662 177.584 -0.231 0.000 1.164 270 A CA 1.519 53.472 52.037 -0.140 0.000 0.644 270 A CB -0.819 18.130 19.000 -0.084 0.000 0.805 270 A HN 0.438 nan 8.150 nan 0.000 0.449 271 A N -0.562 122.199 122.820 -0.098 0.000 2.067 271 A HA 0.106 4.471 4.320 0.075 0.000 0.219 271 A C 1.835 179.414 177.584 -0.008 0.000 1.158 271 A CA 1.066 53.130 52.037 0.045 0.000 0.661 271 A CB -0.414 18.657 19.000 0.119 0.000 0.801 271 A HN 0.471 nan 8.150 nan 0.000 0.452 272 L N -0.462 120.706 121.223 -0.092 0.000 2.591 272 L HA 0.044 4.429 4.340 0.075 0.000 0.228 272 L C 1.636 178.429 176.870 -0.128 0.000 1.133 272 L CA 0.050 54.854 54.840 -0.060 0.000 0.880 272 L CB -0.082 41.951 42.059 -0.042 0.000 1.033 272 L HN 0.262 nan 8.230 nan 0.000 0.450 273 E N 0.206 120.219 120.200 -0.311 0.000 2.358 273 E HA -0.004 4.391 4.350 0.075 0.000 0.195 273 E C 0.147 176.576 176.600 -0.284 0.000 1.010 273 E CA 0.373 56.579 56.400 -0.322 0.000 0.856 273 E CB 0.068 29.518 29.700 -0.417 0.000 0.795 273 E HN 0.206 nan 8.360 nan 0.000 0.504 274 F N 1.587 121.537 119.950 -0.000 0.000 2.443 274 F HA 0.197 4.769 4.527 0.074 0.000 0.353 274 F C 0.845 176.633 175.800 -0.019 0.000 1.101 274 F CA -0.094 57.899 58.000 -0.013 0.000 1.226 274 F CB 0.578 39.567 39.000 -0.018 0.000 1.140 274 F HN -0.275 nan 8.300 nan 0.000 0.557 275 E N 0.582 120.889 120.200 0.179 0.000 2.293 275 E HA 0.159 4.553 4.350 0.075 0.000 0.270 275 E C -1.498 175.123 176.600 0.034 0.000 0.879 275 E CA -1.140 55.309 56.400 0.081 0.000 0.756 275 E CB 1.899 31.632 29.700 0.054 0.000 1.208 275 E HN 0.468 nan 8.360 nan 0.000 0.428 276 D N 0.898 121.300 120.400 0.004 0.000 2.586 276 D HA 0.094 4.779 4.640 0.075 0.000 0.234 276 D C 0.979 177.249 176.300 -0.050 0.000 1.132 276 D CA 2.258 56.234 54.000 -0.040 0.000 0.860 276 D CB 0.329 41.112 40.800 -0.027 0.000 1.159 276 D HN 0.651 nan 8.370 nan 0.000 0.490 277 G N 3.236 111.968 108.800 -0.115 0.000 2.143 277 G HA2 -0.306 3.699 3.960 0.075 0.000 0.249 277 G HA3 -0.306 3.699 3.960 0.075 0.000 0.249 277 G C 0.449 175.258 174.900 -0.151 0.000 0.981 277 G CA 0.385 45.423 45.100 -0.103 0.000 0.665 277 G HN 0.663 nan 8.290 nan 0.000 0.528 278 M N 0.202 119.715 119.600 -0.144 0.000 2.235 278 M HA 0.679 5.204 4.480 0.075 0.000 0.351 278 M C -0.534 175.652 176.300 -0.191 0.000 1.178 278 M CA -0.638 54.619 55.300 -0.072 0.000 1.143 278 M CB 0.566 33.193 32.600 0.045 0.000 1.530 278 M HN 0.081 nan 8.290 nan 0.000 0.461 279 Y N 3.294 123.666 120.300 0.120 0.000 2.335 279 Y HA 0.668 5.264 4.550 0.076 0.000 0.339 279 Y C 0.057 176.018 175.900 0.101 0.000 0.987 279 Y CA -0.427 57.743 58.100 0.118 0.000 1.140 279 Y CB 1.448 39.958 38.460 0.084 0.000 1.173 279 Y HN 0.802 nan 8.280 nan 0.000 0.486 280 A N 3.341 126.283 122.820 0.204 0.000 2.454 280 A HA 0.601 4.966 4.320 0.075 0.000 0.302 280 A C -1.270 176.401 177.584 0.145 0.000 1.079 280 A CA -0.886 51.262 52.037 0.185 0.000 0.731 280 A CB 1.588 20.746 19.000 0.264 0.000 1.299 280 A HN 0.666 nan 8.150 nan 0.000 0.413 281 N N 1.674 120.448 118.700 0.124 0.000 2.399 281 N HA 0.505 5.290 4.740 0.075 0.000 0.280 281 N C -1.772 173.798 175.510 0.100 0.000 1.008 281 N CA -0.232 52.870 53.050 0.087 0.000 0.894 281 N CB 1.032 39.553 38.487 0.057 0.000 1.273 281 N HN 0.592 nan 8.380 nan 0.000 0.486 282 L N 2.329 123.609 121.223 0.095 0.000 2.305 282 L HA 0.520 4.904 4.340 0.075 0.000 0.284 282 L C 1.307 178.228 176.870 0.085 0.000 1.013 282 L CA -1.044 53.861 54.840 0.108 0.000 0.819 282 L CB 1.691 43.831 42.059 0.135 0.000 1.227 282 L HN 0.473 nan 8.230 nan 0.000 0.417 283 G N 3.022 111.873 108.800 0.085 0.000 2.606 283 G HA2 0.376 4.381 3.960 0.075 0.000 0.252 283 G HA3 0.376 4.381 3.960 0.075 0.000 0.252 283 G C 0.213 175.162 174.900 0.081 0.000 1.206 283 G CA -0.733 44.415 45.100 0.080 0.000 0.861 283 G HN 0.724 nan 8.290 nan 0.000 0.561 284 I N -0.439 120.176 120.570 0.076 0.000 2.815 284 I HA 0.425 4.640 4.170 0.075 0.000 0.291 284 I C 0.982 177.148 176.117 0.082 0.000 1.209 284 I CA 0.538 61.886 61.300 0.080 0.000 1.431 284 I CB 0.008 38.047 38.000 0.065 0.000 1.351 284 I HN 1.235 nan 8.210 nan 0.000 0.585 285 G N 4.647 113.502 108.800 0.091 0.000 2.545 285 G HA2 -0.278 3.727 3.960 0.075 0.000 0.240 285 G HA3 -0.278 3.727 3.960 0.075 0.000 0.240 285 G C 0.424 175.379 174.900 0.091 0.000 1.172 285 G CA 0.105 45.257 45.100 0.086 0.000 0.949 285 G HN 0.722 nan 8.290 nan 0.000 0.574 286 I N 2.501 123.118 120.570 0.078 0.000 2.194 286 I HA -0.158 4.057 4.170 0.075 0.000 0.246 286 I C -0.001 176.174 176.117 0.096 0.000 1.093 286 I CA 2.466 63.813 61.300 0.080 0.000 1.355 286 I CB -1.053 36.979 38.000 0.054 0.000 1.046 286 I HN 0.300 nan 8.210 nan 0.000 0.413 287 P HA -0.158 nan 4.420 nan 0.000 0.217 287 P C 1.753 179.152 177.300 0.165 0.000 1.150 287 P CA 1.060 64.228 63.100 0.115 0.000 0.832 287 P CB 0.072 31.829 31.700 0.096 0.000 0.787 288 L N -1.029 120.271 121.223 0.128 0.000 2.072 288 L HA -0.062 4.323 4.340 0.075 0.000 0.205 288 L C 2.105 179.040 176.870 0.109 0.000 1.079 288 L CA 1.643 56.545 54.840 0.103 0.000 0.752 288 L CB -1.380 40.726 42.059 0.078 0.000 0.906 288 L HN -0.140 nan 8.230 nan 0.000 0.436 289 L N -0.266 121.036 121.223 0.132 0.000 2.042 289 L HA -0.244 4.141 4.340 0.075 0.000 0.210 289 L C 2.705 179.717 176.870 0.237 0.000 1.076 289 L CA 1.326 56.259 54.840 0.155 0.000 0.749 289 L CB -1.041 41.119 42.059 0.169 0.000 0.893 289 L HN 0.399 nan 8.230 nan 0.000 0.432 290 A N 0.320 123.304 122.820 0.273 0.000 1.958 290 A HA -0.289 4.076 4.320 0.075 0.000 0.221 290 A C 2.469 180.342 177.584 0.481 0.000 1.178 290 A CA 2.256 54.527 52.037 0.389 0.000 0.642 290 A CB -0.831 18.349 19.000 0.301 0.000 0.816 290 A HN 0.587 nan 8.150 nan 0.000 0.453 291 S N 0.118 115.991 115.700 0.289 0.000 2.469 291 S HA -0.142 4.373 4.470 0.075 0.000 0.238 291 S C 1.397 175.951 174.600 -0.077 0.000 0.998 291 S CA 1.174 59.355 58.200 -0.032 0.000 0.957 291 S CB -0.593 62.511 63.200 -0.160 0.000 0.764 291 S HN 0.591 nan 8.310 nan 0.000 0.514 292 N N 0.842 119.532 118.700 -0.017 0.000 2.459 292 N HA 0.111 4.896 4.740 0.075 0.000 0.181 292 N C 0.111 175.455 175.510 -0.276 0.000 1.046 292 N CA 0.682 53.612 53.050 -0.199 0.000 0.904 292 N CB -0.399 37.901 38.487 -0.313 0.000 0.964 292 N HN 0.542 nan 8.380 nan 0.000 0.444 293 F N 0.485 120.447 119.950 0.020 0.000 2.639 293 F HA 0.365 4.936 4.527 0.075 0.000 0.300 293 F C 0.607 176.426 175.800 0.032 0.000 1.109 293 F CA -0.420 57.602 58.000 0.037 0.000 1.335 293 F CB 0.091 39.135 39.000 0.074 0.000 1.014 293 F HN -0.187 nan 8.300 nan 0.000 0.537 294 I N 0.379 121.004 120.570 0.093 0.000 2.471 294 I HA 0.007 4.222 4.170 0.075 0.000 0.286 294 I C 0.972 177.082 176.117 -0.011 0.000 1.079 294 I CA -0.316 60.984 61.300 -0.001 0.000 1.398 294 I CB 0.759 38.623 38.000 -0.227 0.000 1.403 294 I HN -0.001 nan 8.210 nan 0.000 0.530 295 S N 9.027 124.738 115.700 0.018 0.000 2.549 295 S HA 0.151 4.666 4.470 0.075 0.000 0.286 295 S C -1.075 173.502 174.600 -0.038 0.000 1.314 295 S CA -1.045 57.157 58.200 0.004 0.000 1.062 295 S CB 0.743 63.954 63.200 0.018 0.000 0.865 295 S HN 0.515 nan 8.310 nan 0.000 0.498 296 P HA -0.018 nan 4.420 nan 0.000 0.234 296 P C 0.149 177.418 177.300 -0.052 0.000 1.167 296 P CA 0.801 63.867 63.100 -0.056 0.000 0.763 296 P CB -0.311 31.361 31.700 -0.046 0.000 0.835 297 N N -0.869 117.808 118.700 -0.038 0.000 2.336 297 N HA 0.132 4.917 4.740 0.075 0.000 0.189 297 N C 0.721 176.206 175.510 -0.042 0.000 1.113 297 N CA -0.172 52.858 53.050 -0.033 0.000 0.858 297 N CB 0.091 38.568 38.487 -0.018 0.000 0.970 297 N HN 0.218 nan 8.380 nan 0.000 0.471 298 M N 1.546 121.110 119.600 -0.060 0.000 2.383 298 M HA 0.225 4.750 4.480 0.075 0.000 0.325 298 M C -0.939 175.279 176.300 -0.137 0.000 1.092 298 M CA -0.545 54.709 55.300 -0.075 0.000 0.961 298 M CB 1.507 34.078 32.600 -0.048 0.000 1.672 298 M HN -0.119 nan 8.290 nan 0.000 0.438 299 T N 2.118 116.569 114.554 -0.172 0.000 2.756 299 T HA 0.664 5.059 4.350 0.075 0.000 0.290 299 T C -0.757 173.684 174.700 -0.432 0.000 0.985 299 T CA -0.722 61.201 62.100 -0.295 0.000 0.955 299 T CB 0.845 69.559 68.868 -0.257 0.000 0.930 299 T HN 0.438 nan 8.240 nan 0.000 0.451 300 V N 4.617 124.221 119.914 -0.516 0.000 2.487 300 V HA 0.373 4.537 4.120 0.075 0.000 0.298 300 V C -0.473 175.251 176.094 -0.616 0.000 1.028 300 V CA -0.945 61.048 62.300 -0.512 0.000 0.860 300 V CB 1.388 32.950 31.823 -0.435 0.000 0.991 300 V HN 0.894 nan 8.190 nan 0.000 0.427 301 H N 5.520 124.414 119.070 -0.294 0.000 2.594 301 H HA 0.477 5.078 4.556 0.075 0.000 0.304 301 H C -0.536 174.746 175.328 -0.076 0.000 1.068 301 H CA -0.289 55.634 56.048 -0.208 0.000 1.308 301 H CB 1.472 31.034 29.762 -0.333 0.000 1.409 301 H HN 0.430 nan 8.280 nan 0.000 0.460 302 L N 3.075 124.313 121.223 0.025 0.000 2.275 302 L HA 0.230 4.614 4.340 0.075 0.000 0.288 302 L C 0.655 177.561 176.870 0.060 0.000 1.046 302 L CA -0.466 54.388 54.840 0.024 0.000 0.805 302 L CB 1.398 43.425 42.059 -0.054 0.000 1.193 302 L HN 0.392 nan 8.230 nan 0.000 0.426 303 Q N 2.123 121.973 119.800 0.083 0.000 2.241 303 Q HA 0.315 4.700 4.340 0.075 0.000 0.254 303 Q C -1.071 174.932 176.000 0.005 0.000 0.917 303 Q CA -0.103 55.742 55.803 0.072 0.000 0.919 303 Q CB 2.135 30.927 28.738 0.089 0.000 1.237 303 Q HN 0.583 nan 8.270 nan 0.000 0.434 304 S N 2.312 117.988 115.700 -0.040 0.000 2.498 304 S HA 0.122 4.637 4.470 0.075 0.000 0.317 304 S C 0.885 175.383 174.600 -0.171 0.000 1.090 304 S CA -0.596 57.544 58.200 -0.100 0.000 1.089 304 S CB 0.704 63.827 63.200 -0.128 0.000 0.997 304 S HN 0.662 nan 8.310 nan 0.000 0.470 305 E N 4.061 124.140 120.200 -0.203 0.000 2.331 305 E HA -0.186 4.209 4.350 0.075 0.000 0.199 305 E C 0.719 177.100 176.600 -0.365 0.000 1.008 305 E CA 0.956 57.137 56.400 -0.365 0.000 0.843 305 E CB -0.503 28.977 29.700 -0.367 0.000 0.761 305 E HN 0.765 nan 8.360 nan 0.000 0.507 306 N N 1.083 119.486 118.700 -0.495 0.000 2.515 306 N HA 0.007 4.792 4.740 0.075 0.000 0.191 306 N C 0.839 176.064 175.510 -0.475 0.000 1.182 306 N CA 0.863 53.459 53.050 -0.758 0.000 0.879 306 N CB 0.252 37.770 38.487 -1.615 0.000 0.984 306 N HN 0.312 nan 8.380 nan 0.000 0.453 307 G N 0.188 108.745 108.800 -0.405 0.000 2.237 307 G HA2 -0.116 3.889 3.960 0.075 0.000 0.153 307 G HA3 -0.116 3.889 3.960 0.075 0.000 0.153 307 G C -0.603 173.639 174.900 -1.097 0.000 1.039 307 G CA -0.332 44.370 45.100 -0.662 0.000 0.719 307 G HN 0.338 nan 8.290 nan 0.000 0.491 308 I N -0.350 119.802 120.570 -0.696 0.000 2.647 308 I HA 0.679 4.894 4.170 0.075 0.000 0.295 308 I C -0.638 175.343 176.117 -0.227 0.000 1.078 308 I CA -1.365 59.605 61.300 -0.551 0.000 1.048 308 I CB 2.153 39.989 38.000 -0.273 0.000 1.239 308 I HN 0.054 nan 8.210 nan 0.000 0.421 309 L N 5.060 126.199 121.223 -0.139 0.000 2.343 309 L HA 0.814 5.199 4.340 0.075 0.000 0.278 309 L C 0.212 177.061 176.870 -0.036 0.000 0.996 309 L CA 0.144 55.032 54.840 0.080 0.000 0.831 309 L CB 1.347 43.554 42.059 0.245 0.000 1.232 309 L HN 0.812 nan 8.230 nan 0.000 0.413 310 G N 4.575 113.376 108.800 0.002 0.000 2.337 310 G HA2 -0.124 3.881 3.960 0.075 0.000 0.134 310 G HA3 -0.124 3.881 3.960 0.075 0.000 0.134 310 G C -0.286 174.571 174.900 -0.073 0.000 1.052 310 G CA -0.291 44.802 45.100 -0.011 0.000 0.737 310 G HN 0.598 nan 8.290 nan 0.000 0.485 311 L N 0.468 121.645 121.223 -0.075 0.000 2.485 311 L HA 0.481 4.865 4.340 0.075 0.000 0.275 311 L C 1.479 178.283 176.870 -0.110 0.000 1.207 311 L CA 0.745 55.528 54.840 -0.095 0.000 0.855 311 L CB 0.485 42.488 42.059 -0.092 0.000 1.114 311 L HN 0.348 nan 8.230 nan 0.000 0.485 312 G N 2.453 111.187 108.800 -0.110 0.000 2.887 312 G HA2 0.667 4.672 3.960 0.075 0.000 0.277 312 G HA3 0.667 4.672 3.960 0.075 0.000 0.277 312 G C -2.631 172.171 174.900 -0.163 0.000 1.346 312 G CA -0.910 44.118 45.100 -0.120 0.000 1.058 312 G HN 0.428 nan 8.290 nan 0.000 0.535 313 P HA 0.216 nan 4.420 nan 0.000 0.279 313 P C -0.903 176.297 177.300 -0.167 0.000 1.282 313 P CA -0.480 62.481 63.100 -0.232 0.000 0.788 313 P CB 0.540 32.148 31.700 -0.152 0.000 1.139 314 Y N 0.052 120.334 120.300 -0.029 0.000 2.550 314 Y HA 0.102 4.697 4.550 0.075 0.000 0.343 314 Y C -1.250 174.639 175.900 -0.019 0.000 1.245 314 Y CA -1.528 56.561 58.100 -0.019 0.000 1.462 314 Y CB -1.188 37.262 38.460 -0.016 0.000 1.340 314 Y HN 0.300 nan 8.280 nan 0.000 0.604 315 P HA 0.185 nan 4.420 nan 0.000 0.276 315 P C -0.704 176.633 177.300 0.061 0.000 1.244 315 P CA -0.365 62.785 63.100 0.083 0.000 0.801 315 P CB 1.192 32.929 31.700 0.063 0.000 1.006 316 L N 1.420 122.664 121.223 0.035 0.000 2.452 316 L HA 0.052 4.437 4.340 0.075 0.000 0.267 316 L C 2.471 179.350 176.870 0.015 0.000 1.188 316 L CA -0.018 54.835 54.840 0.022 0.000 0.821 316 L CB -0.024 42.043 42.059 0.014 0.000 1.102 316 L HN 0.458 nan 8.230 nan 0.000 0.470 317 Q N 2.218 122.021 119.800 0.006 0.000 2.217 317 Q HA -0.261 4.124 4.340 0.075 0.000 0.209 317 Q C 1.406 177.407 176.000 0.002 0.000 0.988 317 Q CA 2.493 58.296 55.803 -0.000 0.000 0.878 317 Q CB -0.144 28.591 28.738 -0.005 0.000 0.909 317 Q HN 0.784 nan 8.270 nan 0.000 0.424 318 N N -1.489 117.214 118.700 0.004 0.000 2.398 318 N HA -0.061 4.724 4.740 0.075 0.000 0.188 318 N C 0.579 176.092 175.510 0.005 0.000 1.122 318 N CA 0.381 53.434 53.050 0.004 0.000 0.866 318 N CB 0.117 38.606 38.487 0.004 0.000 0.970 318 N HN 0.349 nan 8.380 nan 0.000 0.462 319 E N 0.659 120.864 120.200 0.008 0.000 2.474 319 E HA 0.107 4.501 4.350 0.075 0.000 0.195 319 E C -0.180 176.425 176.600 0.009 0.000 1.039 319 E CA -0.242 56.164 56.400 0.009 0.000 0.881 319 E CB 0.811 30.520 29.700 0.015 0.000 0.970 319 E HN 0.089 nan 8.360 nan 0.000 0.486 320 V N 2.797 122.716 119.914 0.008 0.000 2.509 320 V HA -0.065 4.100 4.120 0.075 0.000 0.297 320 V C -0.009 176.084 176.094 -0.002 0.000 1.014 320 V CA 0.712 63.017 62.300 0.008 0.000 1.127 320 V CB 0.431 32.256 31.823 0.002 0.000 0.925 320 V HN 0.126 nan 8.190 nan 0.000 0.480 321 D N 4.180 124.578 120.400 -0.003 0.000 2.593 321 D HA 0.498 5.183 4.640 0.075 0.000 0.251 321 D C 0.610 176.897 176.300 -0.021 0.000 1.140 321 D CA -0.125 53.861 54.000 -0.023 0.000 0.855 321 D CB 2.144 42.918 40.800 -0.042 0.000 1.267 321 D HN 0.476 nan 8.370 nan 0.000 0.532 322 A N 3.442 126.249 122.820 -0.021 0.000 2.125 322 A HA -0.136 4.229 4.320 0.075 0.000 0.219 322 A C 1.272 178.847 177.584 -0.015 0.000 1.156 322 A CA 1.100 53.135 52.037 -0.004 0.000 0.671 322 A CB 0.012 19.019 19.000 0.012 0.000 0.794 322 A HN 0.516 nan 8.150 nan 0.000 0.459 323 D N -1.077 119.282 120.400 -0.068 0.000 2.340 323 D HA 0.144 4.829 4.640 0.075 0.000 0.220 323 D C 0.065 176.297 176.300 -0.115 0.000 1.039 323 D CA 0.348 54.281 54.000 -0.113 0.000 0.866 323 D CB 0.252 40.919 40.800 -0.223 0.000 0.913 323 D HN 0.314 nan 8.370 nan 0.000 0.523 324 L N 2.040 123.230 121.223 -0.056 0.000 2.353 324 L HA 0.420 4.805 4.340 0.075 0.000 0.270 324 L C -0.807 176.082 176.870 0.033 0.000 1.003 324 L CA -0.485 54.346 54.840 -0.014 0.000 0.862 324 L CB 0.850 42.915 42.059 0.010 0.000 1.221 324 L HN -0.134 nan 8.230 nan 0.000 0.430 325 I N 0.971 121.568 120.570 0.045 0.000 2.969 325 I HA 0.584 4.799 4.170 0.075 0.000 0.307 325 I C -0.836 175.322 176.117 0.068 0.000 1.149 325 I CA -0.976 60.375 61.300 0.085 0.000 1.008 325 I CB 2.201 40.280 38.000 0.131 0.000 1.232 325 I HN 0.429 nan 8.210 nan 0.000 0.435 326 N N 2.868 121.625 118.700 0.095 0.000 2.476 326 N HA 0.447 5.232 4.740 0.075 0.000 0.287 326 N C 0.757 176.336 175.510 0.115 0.000 1.262 326 N CA -0.155 52.931 53.050 0.060 0.000 0.980 326 N CB 0.683 39.215 38.487 0.074 0.000 1.163 326 N HN 0.822 nan 8.380 nan 0.000 0.592 327 A N -1.149 121.719 122.820 0.079 0.000 2.067 327 A HA 0.091 4.456 4.320 0.075 0.000 0.219 327 A C 1.761 179.498 177.584 0.255 0.000 1.158 327 A CA 1.385 53.538 52.037 0.193 0.000 0.661 327 A CB -1.435 17.631 19.000 0.110 0.000 0.801 327 A HN 0.806 nan 8.150 nan 0.000 0.452 328 G N -1.257 107.630 108.800 0.145 0.000 3.026 328 G HA2 0.216 4.221 3.960 0.075 0.000 0.208 328 G HA3 0.216 4.221 3.960 0.075 0.000 0.208 328 G C 0.636 175.590 174.900 0.089 0.000 1.169 328 G CA 0.392 45.540 45.100 0.080 0.000 0.788 328 G HN 0.526 nan 8.290 nan 0.000 0.533 329 K N -0.494 120.008 120.400 0.169 0.000 3.230 329 K HA -0.157 4.208 4.320 0.075 0.000 0.285 329 K C -0.351 176.313 176.600 0.107 0.000 1.196 329 K CA 0.828 57.206 56.287 0.152 0.000 0.838 329 K CB -1.361 31.180 32.500 0.068 0.000 1.262 329 K HN 0.565 nan 8.250 nan 0.000 0.492 330 E N 1.162 121.434 120.200 0.120 0.000 2.242 330 E HA 0.172 4.567 4.350 0.075 0.000 0.275 330 E C 0.285 176.958 176.600 0.122 0.000 1.002 330 E CA -0.556 55.903 56.400 0.099 0.000 0.841 330 E CB 1.024 30.810 29.700 0.144 0.000 1.109 330 E HN 0.197 nan 8.360 nan 0.000 0.394 331 T N -0.629 113.973 114.554 0.080 0.000 2.902 331 T HA 0.310 4.705 4.350 0.075 0.000 0.301 331 T C 0.413 175.220 174.700 0.178 0.000 1.012 331 T CA -0.736 61.418 62.100 0.091 0.000 1.151 331 T CB 0.229 69.124 68.868 0.045 0.000 0.946 331 T HN 0.332 nan 8.240 nan 0.000 0.542 332 V N -0.405 119.593 119.914 0.139 0.000 3.076 332 V HA 0.981 5.146 4.120 0.075 0.000 0.311 332 V C -0.058 176.075 176.094 0.065 0.000 1.346 332 V CA -0.625 61.754 62.300 0.133 0.000 1.056 332 V CB 1.495 33.360 31.823 0.071 0.000 1.093 332 V HN 1.276 nan 8.190 nan 0.000 0.468 333 T N -1.247 113.320 114.554 0.022 0.000 2.831 333 T HA 0.889 5.284 4.350 0.075 0.000 0.287 333 T C -0.480 174.207 174.700 -0.022 0.000 1.070 333 T CA -0.148 61.957 62.100 0.008 0.000 1.010 333 T CB 1.458 70.324 68.868 -0.003 0.000 1.264 333 T HN 2.170 nan 8.240 nan 0.000 0.532 334 V N -1.010 118.888 119.914 -0.027 0.000 3.001 334 V HA 0.780 4.945 4.120 0.075 0.000 0.314 334 V C -0.531 175.527 176.094 -0.060 0.000 1.099 334 V CA -1.352 60.907 62.300 -0.068 0.000 0.989 334 V CB 1.211 32.959 31.823 -0.126 0.000 1.040 334 V HN 1.010 nan 8.190 nan 0.000 0.434 335 L N 1.645 122.827 121.223 -0.067 0.000 2.416 335 L HA 0.556 4.941 4.340 0.075 0.000 0.262 335 L C -2.117 174.730 176.870 -0.038 0.000 1.093 335 L CA -1.791 53.019 54.840 -0.050 0.000 0.801 335 L CB 1.023 43.052 42.059 -0.050 0.000 1.191 335 L HN 0.470 nan 8.230 nan 0.000 0.459 336 P HA 0.063 nan 4.420 nan 0.000 0.266 336 P C 0.525 177.819 177.300 -0.010 0.000 1.193 336 P CA 0.591 63.683 63.100 -0.014 0.000 0.770 336 P CB 0.509 32.205 31.700 -0.006 0.000 0.836 337 G N 0.574 109.365 108.800 -0.015 0.000 2.159 337 G HA2 -0.137 3.868 3.960 0.075 0.000 0.256 337 G HA3 -0.137 3.868 3.960 0.075 0.000 0.256 337 G C 0.484 175.357 174.900 -0.044 0.000 0.977 337 G CA 0.014 45.104 45.100 -0.017 0.000 0.652 337 G HN 0.848 nan 8.290 nan 0.000 0.531 338 A N -0.313 122.457 122.820 -0.084 0.000 2.327 338 A HA 0.828 5.193 4.320 0.075 0.000 0.255 338 A C 0.838 178.292 177.584 -0.216 0.000 1.099 338 A CA 1.011 52.950 52.037 -0.164 0.000 0.801 338 A CB 0.557 19.399 19.000 -0.263 0.000 1.062 338 A HN 1.967 nan 8.150 nan 0.000 0.496 339 S N -1.308 114.225 115.700 -0.280 0.000 2.595 339 S HA 0.760 5.275 4.470 0.075 0.000 0.281 339 S C -1.382 172.920 174.600 -0.498 0.000 1.117 339 S CA -0.629 57.444 58.200 -0.211 0.000 0.873 339 S CB 0.971 64.211 63.200 0.066 0.000 1.108 339 S HN 0.535 nan 8.310 nan 0.000 0.477 340 Y N 0.729 120.903 120.300 -0.211 0.000 2.499 340 Y HA 0.815 5.409 4.550 0.074 0.000 0.347 340 Y C -0.425 175.200 175.900 -0.457 0.000 0.987 340 Y CA -1.036 56.748 58.100 -0.528 0.000 1.044 340 Y CB 1.679 39.939 38.460 -0.333 0.000 1.245 340 Y HN 0.883 nan 8.280 nan 0.000 0.461 341 F N -1.948 117.985 119.950 -0.028 0.000 2.741 341 F HA 0.704 5.276 4.527 0.075 0.000 0.313 341 F C -0.484 175.202 175.800 -0.190 0.000 1.153 341 F CA -1.773 56.145 58.000 -0.138 0.000 0.931 341 F CB 0.353 39.264 39.000 -0.149 0.000 1.335 341 F HN 0.341 nan 8.300 nan 0.000 0.460 342 S N -0.114 115.589 115.700 0.005 0.000 2.624 342 S HA 0.303 4.817 4.470 0.075 0.000 0.263 342 S C 0.681 175.217 174.600 -0.107 0.000 1.287 342 S CA 0.082 58.193 58.200 -0.148 0.000 0.990 342 S CB 1.177 64.252 63.200 -0.208 0.000 0.950 342 S HN 0.702 nan 8.310 nan 0.000 0.561 343 S N 1.546 117.077 115.700 -0.282 0.000 2.370 343 S HA -0.144 4.371 4.470 0.075 0.000 0.226 343 S C 1.728 176.245 174.600 -0.139 0.000 1.033 343 S CA 1.471 59.480 58.200 -0.318 0.000 1.011 343 S CB -0.710 61.887 63.200 -1.004 0.000 0.852 343 S HN 0.930 nan 8.310 nan 0.000 0.457 344 D N 1.411 121.686 120.400 -0.208 0.000 2.117 344 D HA -0.163 4.522 4.640 0.075 0.000 0.197 344 D C 1.803 178.063 176.300 -0.066 0.000 0.987 344 D CA 1.148 55.082 54.000 -0.110 0.000 0.829 344 D CB -0.562 40.152 40.800 -0.144 0.000 0.961 344 D HN 0.351 nan 8.370 nan 0.000 0.460 345 E N 1.160 121.310 120.200 -0.083 0.000 2.077 345 E HA -0.169 4.226 4.350 0.075 0.000 0.193 345 E C 2.078 178.567 176.600 -0.185 0.000 0.989 345 E CA 1.512 57.835 56.400 -0.129 0.000 0.800 345 E CB -0.475 29.168 29.700 -0.096 0.000 0.746 345 E HN 0.166 nan 8.360 nan 0.000 0.452 346 S N -1.390 114.284 115.700 -0.044 0.000 2.368 346 S HA -0.102 4.413 4.470 0.075 0.000 0.225 346 S C 1.628 176.063 174.600 -0.276 0.000 1.030 346 S CA 1.203 59.339 58.200 -0.107 0.000 0.999 346 S CB -0.436 62.740 63.200 -0.040 0.000 0.844 346 S HN 0.376 nan 8.310 nan 0.000 0.459 347 F N 1.401 121.312 119.950 -0.065 0.000 2.615 347 F HA 0.349 4.921 4.527 0.075 0.000 0.297 347 F C 2.361 178.131 175.800 -0.051 0.000 1.124 347 F CA 0.434 58.410 58.000 -0.040 0.000 1.451 347 F CB -0.455 38.532 39.000 -0.022 0.000 1.103 347 F HN 0.265 nan 8.300 nan 0.000 0.569 348 A N -0.064 122.776 122.820 0.033 0.000 1.930 348 A HA -0.204 4.161 4.320 0.075 0.000 0.217 348 A C 2.247 179.814 177.584 -0.029 0.000 1.175 348 A CA 1.503 53.524 52.037 -0.026 0.000 0.627 348 A CB -0.675 18.262 19.000 -0.104 0.000 0.815 348 A HN 0.399 nan 8.150 nan 0.000 0.443 349 M N -0.773 118.746 119.600 -0.136 0.000 2.175 349 M HA -0.075 4.450 4.480 0.075 0.000 0.264 349 M C 1.800 178.118 176.300 0.030 0.000 1.063 349 M CA 1.680 56.892 55.300 -0.147 0.000 1.119 349 M CB -0.224 32.149 32.600 -0.378 0.000 1.377 349 M HN 0.436 nan 8.290 nan 0.000 0.415 350 I N -0.875 119.682 120.570 -0.022 0.000 2.339 350 I HA -0.206 4.009 4.170 0.075 0.000 0.245 350 I C 2.523 178.692 176.117 0.087 0.000 1.096 350 I CA 0.822 62.131 61.300 0.016 0.000 1.408 350 I CB -0.390 37.583 38.000 -0.046 0.000 1.092 350 I HN 0.240 nan 8.210 nan 0.000 0.423 351 R N 0.989 121.569 120.500 0.133 0.000 2.127 351 R HA -0.128 4.256 4.340 0.075 0.000 0.238 351 R C 2.073 178.431 176.300 0.097 0.000 1.134 351 R CA 1.501 57.685 56.100 0.140 0.000 0.975 351 R CB -0.427 29.967 30.300 0.157 0.000 0.865 351 R HN 0.419 nan 8.270 nan 0.000 0.447 352 G N -1.441 107.416 108.800 0.095 0.000 2.848 352 G HA2 0.066 4.070 3.960 0.075 0.000 0.208 352 G HA3 0.066 4.070 3.960 0.075 0.000 0.208 352 G C 0.826 175.611 174.900 -0.193 0.000 1.152 352 G CA 0.415 45.534 45.100 0.030 0.000 0.789 352 G HN 0.542 nan 8.290 nan 0.000 0.531 353 G N -0.185 108.555 108.800 -0.100 0.000 2.153 353 G HA2 -0.301 3.704 3.960 0.075 0.000 0.252 353 G HA3 -0.301 3.704 3.960 0.075 0.000 0.252 353 G C 0.933 175.686 174.900 -0.244 0.000 0.994 353 G CA 0.585 45.596 45.100 -0.147 0.000 0.698 353 G HN 0.601 nan 8.290 nan 0.000 0.521 354 H N -0.900 118.126 119.070 -0.074 0.000 2.491 354 H HA 0.088 4.688 4.556 0.074 0.000 0.290 354 H C 1.510 176.774 175.328 -0.106 0.000 1.050 354 H CA 1.247 57.219 56.048 -0.127 0.000 1.309 354 H CB 0.194 29.830 29.762 -0.209 0.000 1.392 354 H HN 0.346 nan 8.280 nan 0.000 0.554 355 V N 2.550 122.485 119.914 0.034 0.000 2.488 355 V HA -0.029 4.136 4.120 0.075 0.000 0.277 355 V C 0.712 176.860 176.094 0.091 0.000 1.046 355 V CA 0.048 62.398 62.300 0.083 0.000 0.986 355 V CB 1.290 33.153 31.823 0.067 0.000 0.989 355 V HN 0.382 nan 8.190 nan 0.000 0.475 356 N N 3.346 122.137 118.700 0.150 0.000 2.333 356 N HA 0.104 4.889 4.740 0.075 0.000 0.178 356 N C -0.034 175.530 175.510 0.091 0.000 1.018 356 N CA 0.310 53.429 53.050 0.116 0.000 0.882 356 N CB 0.233 38.809 38.487 0.147 0.000 0.984 356 N HN 0.519 nan 8.380 nan 0.000 0.434 357 L N 0.233 121.520 121.223 0.107 0.000 2.438 357 L HA 0.444 4.829 4.340 0.075 0.000 0.270 357 L C -1.359 175.563 176.870 0.087 0.000 0.972 357 L CA -0.308 54.582 54.840 0.084 0.000 0.831 357 L CB 2.199 44.308 42.059 0.083 0.000 1.273 357 L HN -0.230 nan 8.230 nan 0.000 0.405 358 T N 6.181 120.775 114.554 0.066 0.000 2.770 358 T HA 0.592 4.986 4.350 0.075 0.000 0.283 358 T C -0.676 174.058 174.700 0.055 0.000 0.988 358 T CA -0.141 62.000 62.100 0.069 0.000 0.957 358 T CB 0.921 69.829 68.868 0.067 0.000 0.930 358 T HN 0.666 nan 8.240 nan 0.000 0.443 359 M N 5.723 125.360 119.600 0.062 0.000 2.253 359 M HA 0.694 5.219 4.480 0.075 0.000 0.314 359 M C -1.948 174.386 176.300 0.057 0.000 1.019 359 M CA -0.753 54.571 55.300 0.041 0.000 0.932 359 M CB 0.672 33.282 32.600 0.017 0.000 1.606 359 M HN 0.553 nan 8.290 nan 0.000 0.430 360 L N 2.883 124.136 121.223 0.051 0.000 2.600 360 L HA 1.032 5.417 4.340 0.075 0.000 0.257 360 L C -0.173 176.729 176.870 0.054 0.000 1.048 360 L CA -0.797 54.080 54.840 0.062 0.000 0.869 360 L CB 0.632 42.736 42.059 0.075 0.000 1.482 360 L HN 0.609 nan 8.230 nan 0.000 0.408 361 G N -0.954 107.883 108.800 0.061 0.000 2.562 361 G HA2 0.796 4.801 3.960 0.075 0.000 0.275 361 G HA3 0.796 4.801 3.960 0.075 0.000 0.275 361 G C -0.952 173.983 174.900 0.059 0.000 1.196 361 G CA -0.043 45.090 45.100 0.054 0.000 0.908 361 G HN 1.198 nan 8.290 nan 0.000 0.524 362 A N 0.187 123.035 122.820 0.047 0.000 2.605 362 A HA 0.571 4.936 4.320 0.075 0.000 0.294 362 A C 0.471 178.074 177.584 0.031 0.000 1.062 362 A CA -0.532 51.534 52.037 0.049 0.000 0.682 362 A CB 1.057 20.079 19.000 0.037 0.000 1.278 362 A HN 0.565 nan 8.150 nan 0.000 0.410 363 M N -0.077 119.543 119.600 0.033 0.000 2.299 363 M HA 0.120 4.645 4.480 0.075 0.000 0.264 363 M C 0.442 176.740 176.300 -0.004 0.000 1.095 363 M CA 1.330 56.639 55.300 0.013 0.000 1.165 363 M CB 0.063 32.669 32.600 0.011 0.000 1.349 363 M HN 0.725 nan 8.290 nan 0.000 0.446 364 Q N -0.171 119.629 119.800 -0.001 0.000 2.416 364 Q HA 0.650 5.035 4.340 0.075 0.000 0.281 364 Q C -1.504 174.485 176.000 -0.019 0.000 1.067 364 Q CA -0.717 55.074 55.803 -0.020 0.000 0.809 364 Q CB 3.538 32.267 28.738 -0.015 0.000 1.418 364 Q HN -0.021 nan 8.270 nan 0.000 0.411 365 V N 0.767 120.650 119.914 -0.052 0.000 2.876 365 V HA 0.605 4.770 4.120 0.075 0.000 0.312 365 V C -0.440 175.609 176.094 -0.076 0.000 1.085 365 V CA -0.722 61.547 62.300 -0.052 0.000 0.945 365 V CB 2.063 33.840 31.823 -0.076 0.000 1.017 365 V HN 0.897 nan 8.190 nan 0.000 0.428 366 S N 2.194 117.863 115.700 -0.052 0.000 2.651 366 S HA 0.388 4.902 4.470 0.075 0.000 0.291 366 S C 1.060 175.583 174.600 -0.128 0.000 1.141 366 S CA -0.035 58.126 58.200 -0.066 0.000 1.027 366 S CB 1.524 64.725 63.200 0.002 0.000 1.043 366 S HN 0.839 nan 8.310 nan 0.000 0.530 367 K N 0.739 121.012 120.400 -0.213 0.000 2.144 367 K HA -0.208 4.157 4.320 0.075 0.000 0.209 367 K C 0.563 176.897 176.600 -0.444 0.000 1.047 367 K CA 2.080 58.136 56.287 -0.385 0.000 0.927 367 K CB -0.463 31.717 32.500 -0.534 0.000 0.716 367 K HN 0.785 nan 8.250 nan 0.000 0.454 368 Y N -0.908 119.385 120.300 -0.011 0.000 2.485 368 Y HA 0.293 4.889 4.550 0.076 0.000 0.260 368 Y C 1.218 177.122 175.900 0.007 0.000 1.173 368 Y CA 0.111 58.214 58.100 0.005 0.000 1.252 368 Y CB 1.218 39.686 38.460 0.013 0.000 1.123 368 Y HN 0.356 nan 8.280 nan 0.000 0.524 369 G N -0.456 108.389 108.800 0.076 0.000 2.154 369 G HA2 -0.213 3.792 3.960 0.075 0.000 0.186 369 G HA3 -0.213 3.792 3.960 0.075 0.000 0.186 369 G C -0.452 174.483 174.900 0.058 0.000 1.000 369 G CA -0.395 44.740 45.100 0.058 0.000 0.664 369 G HN 0.184 nan 8.290 nan 0.000 0.513 370 D N 0.045 120.481 120.400 0.060 0.000 2.372 370 D HA 0.506 5.191 4.640 0.075 0.000 0.243 370 D C 0.306 176.632 176.300 0.042 0.000 1.121 370 D CA 0.151 54.184 54.000 0.055 0.000 0.898 370 D CB 1.906 42.737 40.800 0.051 0.000 1.202 370 D HN 0.345 nan 8.370 nan 0.000 0.428 371 L N 0.796 122.055 121.223 0.059 0.000 2.365 371 L HA 0.663 5.047 4.340 0.075 0.000 0.273 371 L C -1.319 175.612 176.870 0.102 0.000 1.000 371 L CA -0.839 54.042 54.840 0.068 0.000 0.819 371 L CB 1.814 43.920 42.059 0.077 0.000 1.284 371 L HN 0.363 nan 8.230 nan 0.000 0.418 372 A N 3.969 126.846 122.820 0.094 0.000 2.363 372 A HA 0.619 4.984 4.320 0.075 0.000 0.296 372 A C -0.450 177.208 177.584 0.124 0.000 1.237 372 A CA -0.334 51.774 52.037 0.118 0.000 0.773 372 A CB 0.098 19.127 19.000 0.049 0.000 1.153 372 A HN 0.797 nan 8.150 nan 0.000 0.473 373 N N 1.784 120.623 118.700 0.232 0.000 2.471 373 N HA 0.014 4.799 4.740 0.075 0.000 0.270 373 N C -0.069 175.623 175.510 0.304 0.000 1.490 373 N CA -0.079 53.091 53.050 0.201 0.000 0.850 373 N CB 0.137 38.723 38.487 0.164 0.000 1.411 373 N HN 0.864 nan 8.380 nan 0.000 0.488 374 W N -0.277 121.064 121.300 0.067 0.000 1.807 374 W HA 0.539 5.245 4.660 0.076 0.000 0.251 374 W C -1.005 175.567 176.519 0.088 0.000 0.848 374 W CA -0.393 57.005 57.345 0.088 0.000 1.157 374 W CB 0.096 29.613 29.460 0.095 0.000 0.992 374 W HN -0.064 nan 8.180 nan 0.000 0.506 375 M N 1.786 120.997 119.600 -0.648 0.000 2.413 375 M HA 0.526 5.051 4.480 0.075 0.000 0.287 375 M C -2.258 173.821 176.300 -0.368 0.000 1.186 375 M CA -0.421 54.483 55.300 -0.659 0.000 0.927 375 M CB 2.850 34.644 32.600 -1.345 0.000 1.715 375 M HN -0.084 nan 8.290 nan 0.000 0.478 376 I N 5.341 125.779 120.570 -0.219 0.000 2.509 376 I HA 0.459 4.674 4.170 0.075 0.000 0.293 376 I C -1.872 174.171 176.117 -0.123 0.000 1.020 376 I CA -1.818 59.398 61.300 -0.140 0.000 1.088 376 I CB 2.111 40.062 38.000 -0.081 0.000 1.267 376 I HN 0.583 nan 8.210 nan 0.000 0.430 377 P HA -0.266 nan 4.420 nan 0.000 0.257 377 P C 0.543 177.805 177.300 -0.063 0.000 0.804 377 P CA 1.499 64.555 63.100 -0.073 0.000 1.101 377 P CB -0.003 31.662 31.700 -0.059 0.000 0.807 378 G N -1.920 106.840 108.800 -0.067 0.000 4.804 378 G HA2 0.305 4.310 3.960 0.075 0.000 0.310 378 G HA3 0.305 4.310 3.960 0.075 0.000 0.310 378 G C 0.540 175.374 174.900 -0.109 0.000 1.389 378 G CA -0.017 45.026 45.100 -0.096 0.000 1.106 378 G HN 0.273 nan 8.290 nan 0.000 0.595 379 K N -0.454 119.900 120.400 -0.077 0.000 2.504 379 K HA 0.359 4.724 4.320 0.075 0.000 0.203 379 K C -0.107 176.472 176.600 -0.035 0.000 1.350 379 K CA -0.154 56.097 56.287 -0.060 0.000 0.953 379 K CB 0.495 32.965 32.500 -0.050 0.000 1.243 379 K HN 0.227 nan 8.250 nan 0.000 0.534 380 L N 1.766 122.969 121.223 -0.034 0.000 2.372 380 L HA 0.378 4.763 4.340 0.075 0.000 0.273 380 L C -1.042 175.834 176.870 0.010 0.000 0.989 380 L CA -0.565 54.273 54.840 -0.004 0.000 0.841 380 L CB 1.842 43.893 42.059 -0.013 0.000 1.225 380 L HN 0.010 nan 8.230 nan 0.000 0.414 381 V N 1.312 121.279 119.914 0.088 0.000 2.793 381 V HA 0.392 4.557 4.120 0.075 0.000 0.361 381 V C 0.597 176.844 176.094 0.255 0.000 1.298 381 V CA -0.322 62.092 62.300 0.190 0.000 1.343 381 V CB -0.102 31.884 31.823 0.270 0.000 1.410 381 V HN 0.695 nan 8.190 nan 0.000 0.656 382 K N 1.818 122.296 120.400 0.129 0.000 2.393 382 K HA 0.602 4.967 4.320 0.075 0.000 0.193 382 K C 1.025 177.591 176.600 -0.057 0.000 1.026 382 K CA 0.639 56.879 56.287 -0.079 0.000 1.064 382 K CB 0.606 32.950 32.500 -0.260 0.000 0.833 382 K HN 1.081 nan 8.250 nan 0.000 0.521 383 G N 1.713 110.669 108.800 0.259 0.000 2.570 383 G HA2 -0.183 3.822 3.960 0.075 0.000 0.686 383 G HA3 -0.183 3.822 3.960 0.075 0.000 0.686 383 G C 0.193 175.371 174.900 0.462 0.000 1.257 383 G CA -0.276 45.040 45.100 0.360 0.000 0.846 383 G HN 0.049 nan 8.290 nan 0.000 0.627 384 M N 0.812 120.523 119.600 0.186 0.000 2.595 384 M HA 0.352 4.876 4.480 0.075 0.000 0.248 384 M C 1.523 177.874 176.300 0.086 0.000 1.119 384 M CA 2.050 57.350 55.300 0.001 0.000 1.079 384 M CB -1.528 30.668 32.600 -0.674 0.000 1.472 384 M HN 2.773 nan 8.290 nan 0.000 0.501 385 G N 1.474 110.365 108.800 0.152 0.000 2.596 385 G HA2 -0.317 3.688 3.960 0.075 0.000 0.295 385 G HA3 -0.317 3.688 3.960 0.075 0.000 0.295 385 G C 0.618 175.588 174.900 0.117 0.000 1.240 385 G CA 0.390 45.594 45.100 0.172 0.000 0.985 385 G HN 0.814 nan 8.290 nan 0.000 0.555 386 G N 0.018 108.955 108.800 0.228 0.000 3.141 386 G HA2 0.541 4.546 3.960 0.075 0.000 0.218 386 G HA3 0.541 4.546 3.960 0.075 0.000 0.218 386 G C 1.693 176.736 174.900 0.238 0.000 1.170 386 G CA 1.753 47.045 45.100 0.320 0.000 0.769 386 G HN 1.674 nan 8.290 nan 0.000 0.546 387 A N 1.156 124.057 122.820 0.136 0.000 1.917 387 A HA -0.102 4.263 4.320 0.075 0.000 0.219 387 A C 2.329 179.950 177.584 0.062 0.000 1.182 387 A CA 1.620 53.719 52.037 0.102 0.000 0.633 387 A CB -0.340 18.718 19.000 0.096 0.000 0.819 387 A HN 0.405 nan 8.150 nan 0.000 0.448 388 M N -0.971 118.618 119.600 -0.019 0.000 2.296 388 M HA -0.153 4.372 4.480 0.075 0.000 0.265 388 M C 1.300 177.630 176.300 0.051 0.000 1.064 388 M CA 1.787 57.067 55.300 -0.034 0.000 1.109 388 M CB -0.574 31.942 32.600 -0.141 0.000 1.396 388 M HN 0.414 nan 8.290 nan 0.000 0.430 389 D N 0.462 120.927 120.400 0.109 0.000 2.194 389 D HA -0.024 4.661 4.640 0.075 0.000 0.204 389 D C 1.895 178.312 176.300 0.196 0.000 0.964 389 D CA 0.810 54.925 54.000 0.191 0.000 0.846 389 D CB 0.020 41.029 40.800 0.348 0.000 0.962 389 D HN 0.241 nan 8.370 nan 0.000 0.490 390 L N 0.453 121.788 121.223 0.187 0.000 2.201 390 L HA -0.059 4.326 4.340 0.075 0.000 0.212 390 L C 1.718 178.650 176.870 0.103 0.000 1.105 390 L CA 0.612 55.534 54.840 0.137 0.000 0.775 390 L CB -0.075 42.059 42.059 0.126 0.000 0.913 390 L HN 0.138 nan 8.230 nan 0.000 0.440 391 V N -4.782 115.189 119.914 0.096 0.000 3.271 391 V HA 0.170 4.335 4.120 0.075 0.000 0.327 391 V C 1.712 177.854 176.094 0.079 0.000 1.389 391 V CA 0.463 62.810 62.300 0.080 0.000 1.156 391 V CB 0.097 31.964 31.823 0.074 0.000 1.103 391 V HN 0.341 nan 8.190 nan 0.000 0.453 392 S N -0.629 115.126 115.700 0.092 0.000 2.528 392 S HA 0.163 4.678 4.470 0.075 0.000 0.219 392 S C 1.039 175.688 174.600 0.082 0.000 0.985 392 S CA 0.633 58.890 58.200 0.095 0.000 0.914 392 S CB -0.039 63.234 63.200 0.122 0.000 0.776 392 S HN 0.656 nan 8.310 nan 0.000 0.526 393 S N -0.053 115.690 115.700 0.072 0.000 2.509 393 S HA 0.736 5.251 4.470 0.075 0.000 0.297 393 S C 0.874 175.496 174.600 0.037 0.000 1.118 393 S CA -0.232 58.001 58.200 0.055 0.000 1.074 393 S CB 1.399 64.625 63.200 0.043 0.000 1.038 393 S HN 0.453 nan 8.310 nan 0.000 0.498 394 A N 4.302 127.138 122.820 0.027 0.000 2.067 394 A HA 0.125 4.490 4.320 0.075 0.000 0.217 394 A C 1.683 179.275 177.584 0.014 0.000 1.156 394 A CA 0.766 52.815 52.037 0.021 0.000 0.683 394 A CB -0.249 18.759 19.000 0.014 0.000 0.808 394 A HN 0.871 nan 8.150 nan 0.000 0.455 395 K N -0.099 120.302 120.400 0.002 0.000 2.525 395 K HA 0.039 4.404 4.320 0.075 0.000 0.192 395 K C -0.418 176.179 176.600 -0.005 0.000 1.029 395 K CA 0.510 56.788 56.287 -0.014 0.000 1.029 395 K CB 0.094 32.562 32.500 -0.054 0.000 0.814 395 K HN 0.276 nan 8.250 nan 0.000 0.503 396 T N 1.422 115.983 114.554 0.012 0.000 2.779 396 T HA 0.150 4.545 4.350 0.075 0.000 0.280 396 T C -0.603 174.117 174.700 0.034 0.000 0.987 396 T CA -0.663 61.452 62.100 0.026 0.000 0.966 396 T CB 1.746 70.634 68.868 0.034 0.000 0.933 396 T HN -0.014 nan 8.240 nan 0.000 0.442 397 K N 3.169 123.591 120.400 0.036 0.000 2.383 397 K HA 0.352 4.717 4.320 0.075 0.000 0.286 397 K C -0.803 175.818 176.600 0.035 0.000 1.051 397 K CA -0.307 56.000 56.287 0.033 0.000 0.974 397 K CB 0.360 32.876 32.500 0.027 0.000 0.968 397 K HN 0.320 nan 8.250 nan 0.000 0.475 398 V N 5.592 125.527 119.914 0.035 0.000 2.347 398 V HA 0.241 4.406 4.120 0.075 0.000 0.280 398 V C -0.439 175.671 176.094 0.027 0.000 1.021 398 V CA -0.834 61.489 62.300 0.037 0.000 0.847 398 V CB 1.519 33.370 31.823 0.046 0.000 0.990 398 V HN 0.479 nan 8.190 nan 0.000 0.444 399 V N 6.010 125.935 119.914 0.018 0.000 2.448 399 V HA 0.452 4.616 4.120 0.075 0.000 0.295 399 V C -0.089 176.013 176.094 0.012 0.000 1.025 399 V CA -0.618 61.685 62.300 0.005 0.000 0.859 399 V CB 2.067 33.874 31.823 -0.027 0.000 0.988 399 V HN 0.576 nan 8.190 nan 0.000 0.431 400 V N 4.487 124.411 119.914 0.016 0.000 2.427 400 V HA 0.554 4.719 4.120 0.075 0.000 0.286 400 V C 0.404 176.506 176.094 0.014 0.000 1.034 400 V CA -0.257 62.054 62.300 0.019 0.000 0.893 400 V CB 2.197 34.030 31.823 0.017 0.000 0.982 400 V HN 1.036 nan 8.190 nan 0.000 0.452 401 T N 4.286 118.850 114.554 0.016 0.000 2.792 401 T HA 0.849 5.243 4.350 0.075 0.000 0.280 401 T C -0.713 173.996 174.700 0.016 0.000 0.990 401 T CA -0.689 61.419 62.100 0.013 0.000 0.960 401 T CB 1.295 70.171 68.868 0.013 0.000 0.939 401 T HN 0.790 nan 8.240 nan 0.000 0.439 402 M N 0.373 119.980 119.600 0.011 0.000 2.643 402 M HA 0.576 5.101 4.480 0.075 0.000 0.276 402 M C -1.391 174.915 176.300 0.009 0.000 1.200 402 M CA -0.953 54.351 55.300 0.007 0.000 0.863 402 M CB 1.717 34.313 32.600 -0.006 0.000 1.711 402 M HN 0.405 nan 8.290 nan 0.000 0.492 403 E N 1.024 121.231 120.200 0.012 0.000 2.392 403 E HA 0.017 4.412 4.350 0.075 0.000 0.264 403 E C 0.101 176.727 176.600 0.043 0.000 1.024 403 E CA 0.294 56.711 56.400 0.028 0.000 0.903 403 E CB 0.957 30.670 29.700 0.022 0.000 0.963 403 E HN 0.759 nan 8.360 nan 0.000 0.432 404 H N 1.544 120.618 119.070 0.007 0.000 2.290 404 H HA -0.096 4.505 4.556 0.075 0.000 0.298 404 H C 0.444 175.800 175.328 0.047 0.000 1.087 404 H CA 1.980 58.046 56.048 0.030 0.000 1.291 404 H CB 0.451 30.236 29.762 0.038 0.000 1.369 404 H HN 0.228 nan 8.280 nan 0.000 0.492 405 S N -2.020 113.785 115.700 0.175 0.000 2.855 405 S HA 0.825 5.340 4.470 0.075 0.000 0.308 405 S C -0.868 173.772 174.600 0.067 0.000 1.077 405 S CA -0.391 57.896 58.200 0.146 0.000 0.896 405 S CB 1.847 65.174 63.200 0.212 0.000 1.339 405 S HN 0.574 nan 8.310 nan 0.000 0.602 411 H N 2.282 121.351 119.070 -0.002 0.000 2.929 411 H HA 0.196 4.797 4.556 0.075 0.000 0.317 411 H C 0.845 176.140 175.328 -0.054 0.000 1.031 411 H CA 0.463 56.498 56.048 -0.021 0.000 1.466 411 H CB 1.107 30.859 29.762 -0.016 0.000 1.482 411 H HN 0.701 nan 8.280 nan 0.000 0.561 412 K N 2.784 123.209 120.400 0.042 0.000 2.361 412 K HA 0.249 4.614 4.320 0.075 0.000 0.194 412 K C 0.192 176.729 176.600 -0.105 0.000 1.032 412 K CA 0.503 56.766 56.287 -0.040 0.000 1.048 412 K CB 0.811 33.274 32.500 -0.062 0.000 0.842 412 K HN 0.406 nan 8.250 nan 0.000 0.526 413 I N 2.049 122.517 120.570 -0.169 0.000 2.411 413 I HA 0.290 4.505 4.170 0.075 0.000 0.284 413 I C -0.384 175.615 176.117 -0.197 0.000 1.012 413 I CA -0.454 60.698 61.300 -0.247 0.000 1.119 413 I CB 1.211 38.952 38.000 -0.432 0.000 1.261 413 I HN -0.051 nan 8.210 nan 0.000 0.448 414 M N 3.243 122.761 119.600 -0.137 0.000 3.022 414 M HA 0.482 5.007 4.480 0.075 0.000 0.289 414 M C 0.581 176.821 176.300 -0.100 0.000 1.256 414 M CA -0.795 54.450 55.300 -0.092 0.000 0.750 414 M CB 0.957 33.544 32.600 -0.021 0.000 1.788 414 M HN 0.172 nan 8.290 nan 0.000 0.428 415 E N 0.828 120.994 120.200 -0.057 0.000 2.060 415 E HA 0.147 4.542 4.350 0.075 0.000 0.189 415 E C -0.078 176.513 176.600 -0.014 0.000 0.974 415 E CA 1.162 57.532 56.400 -0.051 0.000 0.808 415 E CB 0.355 30.049 29.700 -0.009 0.000 0.768 415 E HN 0.240 nan 8.360 nan 0.000 0.453 416 K N 0.119 120.520 120.400 0.002 0.000 2.426 416 K HA 0.320 4.684 4.320 0.075 0.000 0.251 416 K C -0.585 176.019 176.600 0.006 0.000 0.941 416 K CA -0.644 55.654 56.287 0.019 0.000 0.808 416 K CB 2.266 34.782 32.500 0.028 0.000 1.265 416 K HN 0.011 nan 8.250 nan 0.000 0.432 417 C N 0.923 120.229 119.300 0.009 0.000 2.649 417 C HA 0.249 4.754 4.460 0.075 0.000 0.377 417 C C 1.938 176.929 174.990 0.002 0.000 1.321 417 C CA -0.039 58.982 59.018 0.004 0.000 2.368 417 C CB 0.350 28.098 27.740 0.013 0.000 2.597 417 C HN 0.911 nan 8.230 nan 0.000 0.678 418 T N -1.618 112.933 114.554 -0.005 0.000 2.975 418 T HA 0.295 4.690 4.350 0.075 0.000 0.261 418 T C 0.142 174.826 174.700 -0.025 0.000 0.984 418 T CA 0.051 62.144 62.100 -0.012 0.000 0.911 418 T CB -0.094 68.766 68.868 -0.012 0.000 1.127 418 T HN 0.488 nan 8.240 nan 0.000 0.514 419 L N 1.704 122.909 121.223 -0.030 0.000 2.352 419 L HA 0.544 4.929 4.340 0.075 0.000 0.269 419 L C -2.459 174.379 176.870 -0.053 0.000 1.034 419 L CA -2.911 51.892 54.840 -0.062 0.000 0.806 419 L CB 1.129 43.146 42.059 -0.070 0.000 1.244 419 L HN -0.123 nan 8.230 nan 0.000 0.447 420 P HA 0.015 nan 4.420 nan 0.000 0.262 420 P C -0.602 176.773 177.300 0.126 0.000 1.182 420 P CA 0.207 63.285 63.100 -0.036 0.000 0.761 420 P CB 0.281 31.843 31.700 -0.229 0.000 0.795 421 L N 2.684 124.027 121.223 0.201 0.000 2.439 421 L HA 0.063 4.448 4.340 0.075 0.000 0.269 421 L C 1.604 178.708 176.870 0.390 0.000 1.179 421 L CA 0.375 55.351 54.840 0.226 0.000 0.828 421 L CB 0.167 42.289 42.059 0.104 0.000 1.106 421 L HN 0.436 nan 8.230 nan 0.000 0.467 422 T N 0.335 115.058 114.554 0.280 0.000 3.033 422 T HA 0.202 4.597 4.350 0.075 0.000 0.248 422 T C 0.476 175.209 174.700 0.055 0.000 1.040 422 T CA 0.570 62.761 62.100 0.152 0.000 1.133 422 T CB 0.550 69.526 68.868 0.180 0.000 0.895 422 T HN 0.813 nan 8.240 nan 0.000 0.465 423 G N 0.306 109.150 108.800 0.073 0.000 2.677 423 G HA2 0.609 4.614 3.960 0.075 0.000 0.291 423 G HA3 0.609 4.614 3.960 0.075 0.000 0.291 423 G C -1.935 172.993 174.900 0.046 0.000 1.435 423 G CA -0.736 44.395 45.100 0.051 0.000 0.826 423 G HN 0.003 nan 8.290 nan 0.000 0.491 424 K N 0.689 121.115 120.400 0.044 0.000 2.207 424 K HA 0.348 4.712 4.320 0.075 0.000 0.255 424 K C -0.136 176.513 176.600 0.083 0.000 0.941 424 K CA -0.599 55.715 56.287 0.045 0.000 0.825 424 K CB 1.694 34.194 32.500 0.000 0.000 1.119 424 K HN 0.682 nan 8.250 nan 0.000 0.430 425 Q N 0.292 120.144 119.800 0.087 0.000 2.402 425 Q HA -0.243 4.142 4.340 0.075 0.000 0.356 425 Q C 0.435 176.485 176.000 0.083 0.000 1.344 425 Q CA 0.584 56.446 55.803 0.099 0.000 1.062 425 Q CB -1.916 26.881 28.738 0.100 0.000 1.268 425 Q HN 0.839 nan 8.270 nan 0.000 0.383 426 C N -4.496 114.848 119.300 0.073 0.000 3.724 426 C HA 0.478 4.983 4.460 0.075 0.000 0.327 426 C C 0.801 175.825 174.990 0.057 0.000 1.490 426 C CA -0.471 58.586 59.018 0.065 0.000 1.825 426 C CB -0.025 27.756 27.740 0.069 0.000 2.613 426 C HN 0.324 nan 8.230 nan 0.000 0.692 427 V N 3.512 123.458 119.914 0.053 0.000 2.465 427 V HA 0.282 4.447 4.120 0.075 0.000 0.279 427 V C 0.330 176.450 176.094 0.042 0.000 1.045 427 V CA 0.500 62.825 62.300 0.042 0.000 0.938 427 V CB 1.235 33.075 31.823 0.029 0.000 0.986 427 V HN 0.474 nan 8.190 nan 0.000 0.467 428 N N 2.907 121.630 118.700 0.039 0.000 2.414 428 N HA 0.202 4.987 4.740 0.075 0.000 0.177 428 N C 0.494 176.029 175.510 0.043 0.000 1.062 428 N CA -0.032 53.043 53.050 0.041 0.000 0.890 428 N CB 0.527 39.035 38.487 0.036 0.000 1.070 428 N HN 0.617 nan 8.380 nan 0.000 0.454 429 R N 0.455 120.977 120.500 0.038 0.000 2.643 429 R HA 0.502 4.887 4.340 0.075 0.000 0.269 429 R C -2.033 174.296 176.300 0.048 0.000 1.037 429 R CA -0.510 55.619 56.100 0.048 0.000 0.894 429 R CB 1.282 31.599 30.300 0.028 0.000 1.238 429 R HN -0.091 nan 8.270 nan 0.000 0.459 430 I N 4.541 125.163 120.570 0.088 0.000 2.498 430 I HA 0.437 4.652 4.170 0.075 0.000 0.290 430 I C -0.542 175.644 176.117 0.115 0.000 1.032 430 I CA -0.833 60.519 61.300 0.086 0.000 1.073 430 I CB 2.231 40.276 38.000 0.077 0.000 1.251 430 I HN 0.435 nan 8.210 nan 0.000 0.426 431 I N 5.202 125.811 120.570 0.064 0.000 2.410 431 I HA 0.355 4.570 4.170 0.075 0.000 0.286 431 I C 0.207 176.357 176.117 0.055 0.000 1.009 431 I CA -0.277 61.052 61.300 0.049 0.000 1.111 431 I CB 1.960 39.963 38.000 0.005 0.000 1.262 431 I HN 0.652 nan 8.210 nan 0.000 0.443 432 T N 0.812 115.423 114.554 0.094 0.000 2.841 432 T HA 0.291 4.686 4.350 0.075 0.000 0.276 432 T C 0.832 175.559 174.700 0.044 0.000 1.003 432 T CA -0.590 61.573 62.100 0.105 0.000 0.995 432 T CB 1.704 70.735 68.868 0.272 0.000 1.260 432 T HN 0.618 nan 8.240 nan 0.000 0.581 433 E N 0.122 120.321 120.200 -0.002 0.000 2.502 433 E HA 0.043 4.437 4.350 0.075 0.000 0.194 433 E C 0.979 177.469 176.600 -0.184 0.000 1.062 433 E CA 0.537 56.850 56.400 -0.145 0.000 0.867 433 E CB -0.047 29.528 29.700 -0.209 0.000 0.888 433 E HN 0.750 nan 8.360 nan 0.000 0.510 434 K N -0.046 120.328 120.400 -0.042 0.000 2.329 434 K HA 0.375 4.740 4.320 0.075 0.000 0.198 434 K C 0.728 177.338 176.600 0.018 0.000 1.085 434 K CA 0.723 56.989 56.287 -0.035 0.000 0.961 434 K CB 0.976 33.363 32.500 -0.188 0.000 0.971 434 K HN 0.133 nan 8.250 nan 0.000 0.502 435 A N 0.582 123.407 122.820 0.008 0.000 2.583 435 A HA 0.659 5.023 4.320 0.075 0.000 0.289 435 A C -1.556 175.948 177.584 -0.133 0.000 1.151 435 A CA -0.603 51.343 52.037 -0.152 0.000 0.695 435 A CB 1.717 20.455 19.000 -0.437 0.000 1.290 435 A HN -0.109 nan 8.150 nan 0.000 0.419 436 V N 0.458 120.191 119.914 -0.302 0.000 2.577 436 V HA 0.612 4.777 4.120 0.075 0.000 0.303 436 V C -1.529 174.365 176.094 -0.333 0.000 1.042 436 V CA -0.192 62.005 62.300 -0.171 0.000 0.872 436 V CB 1.066 32.831 31.823 -0.098 0.000 0.998 436 V HN 0.656 nan 8.190 nan 0.000 0.423 437 F N 1.655 121.567 119.950 -0.063 0.000 2.520 437 F HA 0.573 5.145 4.527 0.075 0.000 0.322 437 F C 0.246 176.021 175.800 -0.043 0.000 1.103 437 F CA -0.748 57.206 58.000 -0.075 0.000 0.926 437 F CB 1.671 40.604 39.000 -0.111 0.000 1.154 437 F HN 0.362 nan 8.300 nan 0.000 0.453 438 D N 1.716 122.208 120.400 0.152 0.000 2.210 438 D HA 0.485 5.169 4.640 0.075 0.000 0.249 438 D C -0.740 175.626 176.300 0.111 0.000 1.062 438 D CA -0.003 54.056 54.000 0.099 0.000 0.891 438 D CB 2.144 42.984 40.800 0.066 0.000 1.186 438 D HN 0.111 nan 8.370 nan 0.000 0.432 439 V N 2.100 122.061 119.914 0.078 0.000 2.459 439 V HA 0.318 4.483 4.120 0.075 0.000 0.295 439 V C -0.243 175.896 176.094 0.074 0.000 1.029 439 V CA -0.775 61.563 62.300 0.063 0.000 0.874 439 V CB 1.925 33.771 31.823 0.038 0.000 0.985 439 V HN 0.482 nan 8.190 nan 0.000 0.438 440 D N 2.349 122.805 120.400 0.094 0.000 2.505 440 D HA 0.403 5.088 4.640 0.075 0.000 0.249 440 D C 1.256 177.656 176.300 0.167 0.000 1.082 440 D CA -0.770 53.295 54.000 0.109 0.000 0.839 440 D CB 1.571 42.434 40.800 0.105 0.000 1.317 440 D HN 0.518 nan 8.370 nan 0.000 0.497 441 R N 2.498 123.079 120.500 0.136 0.000 2.200 441 R HA -0.070 4.315 4.340 0.075 0.000 0.234 441 R C 0.777 177.154 176.300 0.129 0.000 1.127 441 R CA 0.740 56.928 56.100 0.147 0.000 0.989 441 R CB -0.104 30.241 30.300 0.075 0.000 0.869 441 R HN 0.244 nan 8.270 nan 0.000 0.459 442 K N 1.377 121.852 120.400 0.125 0.000 2.312 442 K HA 0.040 4.405 4.320 0.075 0.000 0.206 442 K C 1.754 178.488 176.600 0.223 0.000 1.121 442 K CA 1.150 57.474 56.287 0.062 0.000 0.923 442 K CB 0.100 32.609 32.500 0.016 0.000 1.162 442 K HN 0.298 nan 8.250 nan 0.000 0.478 443 K N 0.520 121.039 120.400 0.200 0.000 2.487 443 K HA 0.151 4.516 4.320 0.075 0.000 0.192 443 K C 0.824 177.545 176.600 0.202 0.000 1.027 443 K CA 0.707 57.110 56.287 0.194 0.000 1.054 443 K CB 0.079 32.649 32.500 0.117 0.000 0.824 443 K HN 0.137 nan 8.250 nan 0.000 0.510 444 G N 1.316 110.252 108.800 0.227 0.000 2.527 444 G HA2 -0.254 3.751 3.960 0.075 0.000 0.227 444 G HA3 -0.254 3.751 3.960 0.075 0.000 0.227 444 G C -0.730 174.182 174.900 0.020 0.000 1.291 444 G CA -0.336 44.749 45.100 -0.025 0.000 0.904 444 G HN 0.146 nan 8.290 nan 0.000 0.577 445 L N 0.630 121.852 121.223 -0.001 0.000 2.395 445 L HA 0.607 4.992 4.340 0.075 0.000 0.269 445 L C 0.431 177.441 176.870 0.234 0.000 1.133 445 L CA -0.238 54.657 54.840 0.092 0.000 0.812 445 L CB 1.443 43.504 42.059 0.003 0.000 1.125 445 L HN 0.636 nan 8.230 nan 0.000 0.452 446 T N 3.350 118.062 114.554 0.263 0.000 2.881 446 T HA 0.326 4.721 4.350 0.075 0.000 0.291 446 T C -0.627 174.179 174.700 0.177 0.000 0.990 446 T CA -0.471 61.772 62.100 0.238 0.000 0.976 446 T CB 1.587 70.538 68.868 0.138 0.000 0.970 446 T HN 0.282 nan 8.240 nan 0.000 0.438 447 L N 5.864 127.146 121.223 0.099 0.000 2.361 447 L HA 0.472 4.857 4.340 0.075 0.000 0.278 447 L C 0.790 177.568 176.870 -0.153 0.000 1.113 447 L CA 0.265 54.928 54.840 -0.295 0.000 0.849 447 L CB -0.032 41.820 42.059 -0.345 0.000 1.155 447 L HN 0.794 nan 8.230 nan 0.000 0.452 448 I N -0.022 120.431 120.570 -0.195 0.000 4.323 448 I HA 0.454 4.669 4.170 0.075 0.000 0.328 448 I C 0.016 176.065 176.117 -0.114 0.000 1.310 448 I CA -0.154 61.084 61.300 -0.103 0.000 1.186 448 I CB 0.207 38.172 38.000 -0.057 0.000 1.130 448 I HN 0.507 nan 8.210 nan 0.000 0.411 449 E N 1.618 121.715 120.200 -0.171 0.000 2.340 449 E HA 0.653 5.048 4.350 0.075 0.000 0.273 449 E C -1.871 174.639 176.600 -0.152 0.000 0.891 449 E CA -0.823 55.501 56.400 -0.126 0.000 0.757 449 E CB 3.448 33.097 29.700 -0.085 0.000 1.231 449 E HN 0.039 nan 8.360 nan 0.000 0.439 450 L N 2.041 123.210 121.223 -0.091 0.000 2.431 450 L HA 0.418 4.803 4.340 0.075 0.000 0.266 450 L C -1.450 175.421 176.870 0.002 0.000 0.978 450 L CA -0.476 54.329 54.840 -0.059 0.000 0.822 450 L CB 1.606 43.623 42.059 -0.071 0.000 1.310 450 L HN 0.652 nan 8.230 nan 0.000 0.409 451 W N 4.912 126.153 121.300 -0.099 0.000 2.216 451 W HA 0.219 4.924 4.660 0.075 0.000 0.326 451 W C -0.308 176.176 176.519 -0.058 0.000 1.319 451 W CA -0.291 57.010 57.345 -0.073 0.000 1.213 451 W CB 0.789 30.209 29.460 -0.068 0.000 1.171 451 W HN 0.689 nan 8.180 nan 0.000 0.557 452 E N 2.911 122.492 120.200 -1.031 0.000 2.585 452 E HA 0.203 4.598 4.350 0.075 0.000 0.252 452 E C 0.983 177.331 176.600 -0.419 0.000 0.981 452 E CA 1.316 57.298 56.400 -0.698 0.000 0.943 452 E CB 0.158 29.379 29.700 -0.799 0.000 0.923 452 E HN 0.753 nan 8.360 nan 0.000 0.486 453 G N 2.760 111.467 108.800 -0.156 0.000 2.339 453 G HA2 -0.240 3.764 3.960 0.075 0.000 0.209 453 G HA3 -0.240 3.764 3.960 0.075 0.000 0.209 453 G C 0.136 175.064 174.900 0.046 0.000 1.015 453 G CA -0.415 44.679 45.100 -0.009 0.000 0.635 453 G HN 0.368 nan 8.290 nan 0.000 0.499 454 L N 1.713 122.978 121.223 0.069 0.000 2.387 454 L HA 0.751 5.136 4.340 0.075 0.000 0.266 454 L C 0.991 177.875 176.870 0.024 0.000 1.059 454 L CA -0.249 54.629 54.840 0.064 0.000 0.801 454 L CB 1.793 43.906 42.059 0.089 0.000 1.223 454 L HN 0.437 nan 8.230 nan 0.000 0.456 455 T N -2.946 111.625 114.554 0.028 0.000 2.926 455 T HA 0.343 4.738 4.350 0.075 0.000 0.289 455 T C 0.945 175.674 174.700 0.048 0.000 1.054 455 T CA -0.798 61.317 62.100 0.025 0.000 1.015 455 T CB 1.688 70.570 68.868 0.024 0.000 1.167 455 T HN 0.160 nan 8.240 nan 0.000 0.526 456 V N 1.217 121.168 119.914 0.062 0.000 2.324 456 V HA -0.199 3.966 4.120 0.075 0.000 0.250 456 V C 2.363 178.548 176.094 0.153 0.000 1.060 456 V CA 2.271 64.647 62.300 0.127 0.000 1.042 456 V CB -0.747 31.148 31.823 0.120 0.000 0.650 456 V HN 0.904 nan 8.190 nan 0.000 0.450 457 D N -0.235 120.219 120.400 0.090 0.000 2.218 457 D HA -0.159 4.526 4.640 0.075 0.000 0.204 457 D C 1.772 178.127 176.300 0.091 0.000 0.976 457 D CA 1.346 55.395 54.000 0.081 0.000 0.853 457 D CB -0.190 40.638 40.800 0.046 0.000 0.939 457 D HN 0.503 nan 8.370 nan 0.000 0.481 458 D N 0.900 121.344 120.400 0.073 0.000 2.117 458 D HA -0.109 4.576 4.640 0.075 0.000 0.197 458 D C 2.247 178.580 176.300 0.055 0.000 0.987 458 D CA 0.395 54.426 54.000 0.053 0.000 0.829 458 D CB -0.017 40.801 40.800 0.030 0.000 0.961 458 D HN 0.208 nan 8.370 nan 0.000 0.460 459 I N 1.283 121.901 120.570 0.079 0.000 2.202 459 I HA -0.185 4.029 4.170 0.075 0.000 0.242 459 I C 2.263 178.538 176.117 0.264 0.000 1.091 459 I CA 0.943 62.295 61.300 0.087 0.000 1.368 459 I CB -0.927 37.114 38.000 0.068 0.000 1.058 459 I HN -0.022 nan 8.210 nan 0.000 0.410 460 K N 1.125 121.751 120.400 0.376 0.000 2.020 460 K HA -0.213 4.152 4.320 0.075 0.000 0.212 460 K C 2.064 178.786 176.600 0.202 0.000 1.050 460 K CA 1.752 58.250 56.287 0.351 0.000 0.929 460 K CB -0.126 32.462 32.500 0.147 0.000 0.714 460 K HN 0.287 nan 8.250 nan 0.000 0.443 461 K N 0.065 120.553 120.400 0.147 0.000 2.209 461 K HA -0.054 4.311 4.320 0.075 0.000 0.204 461 K C 1.749 178.461 176.600 0.185 0.000 1.048 461 K CA 1.260 57.629 56.287 0.136 0.000 0.940 461 K CB 0.090 32.652 32.500 0.103 0.000 0.729 461 K HN 0.038 nan 8.250 nan 0.000 0.451 462 S N 0.216 116.016 115.700 0.167 0.000 2.575 462 S HA 0.041 4.556 4.470 0.075 0.000 0.215 462 S C 0.365 175.056 174.600 0.151 0.000 0.966 462 S CA 0.121 58.468 58.200 0.245 0.000 0.911 462 S CB 0.538 63.786 63.200 0.079 0.000 0.780 462 S HN 0.131 nan 8.310 nan 0.000 0.514 463 T N 1.115 115.640 114.554 -0.049 0.000 2.829 463 T HA 0.498 4.893 4.350 0.075 0.000 0.280 463 T C 0.691 175.103 174.700 -0.481 0.000 0.999 463 T CA -0.657 61.289 62.100 -0.256 0.000 0.983 463 T CB 1.701 70.597 68.868 0.047 0.000 0.968 463 T HN 0.153 nan 8.240 nan 0.000 0.446 464 G N 1.284 109.734 108.800 -0.583 0.000 3.530 464 G HA2 0.453 4.458 3.960 0.075 0.000 0.269 464 G HA3 0.453 4.458 3.960 0.075 0.000 0.269 464 G C 0.270 175.109 174.900 -0.102 0.000 1.314 464 G CA -0.337 44.599 45.100 -0.273 0.000 1.441 464 G HN 1.111 nan 8.290 nan 0.000 0.595 465 C N -1.906 117.354 119.300 -0.067 0.000 2.998 465 C HA 0.295 4.800 4.460 0.075 0.000 0.351 465 C C -0.494 174.515 174.990 0.031 0.000 1.169 465 C CA -1.692 57.304 59.018 -0.038 0.000 1.116 465 C CB 0.606 28.291 27.740 -0.090 0.000 1.392 465 C HN 0.255 nan 8.230 nan 0.000 0.511 466 D N 0.991 121.381 120.400 -0.017 0.000 2.346 466 D HA 0.551 5.236 4.640 0.075 0.000 0.236 466 D C -0.183 176.156 176.300 0.064 0.000 1.259 466 D CA 0.964 54.919 54.000 -0.076 0.000 0.898 466 D CB 0.262 41.003 40.800 -0.098 0.000 1.178 466 D HN 0.964 nan 8.370 nan 0.000 0.457 467 F N -3.100 116.856 119.950 0.010 0.000 2.708 467 F HA 0.566 5.138 4.527 0.074 0.000 0.309 467 F C -1.086 174.754 175.800 0.067 0.000 1.120 467 F CA -1.427 56.602 58.000 0.049 0.000 0.978 467 F CB 0.433 39.518 39.000 0.141 0.000 1.283 467 F HN 0.358 nan 8.300 nan 0.000 0.439 468 A N 1.395 124.384 122.820 0.281 0.000 2.296 468 A HA 0.776 5.141 4.320 0.075 0.000 0.264 468 A C -0.880 176.894 177.584 0.318 0.000 1.097 468 A CA -0.567 51.578 52.037 0.180 0.000 0.811 468 A CB 0.825 19.906 19.000 0.135 0.000 1.072 468 A HN 1.020 nan 8.150 nan 0.000 0.495 469 V N 0.974 120.997 119.914 0.183 0.000 2.487 469 V HA 0.411 4.576 4.120 0.075 0.000 0.298 469 V C 0.575 176.724 176.094 0.092 0.000 1.028 469 V CA -0.500 61.904 62.300 0.174 0.000 0.860 469 V CB 1.426 33.330 31.823 0.134 0.000 0.991 469 V HN 1.007 nan 8.190 nan 0.000 0.427 470 S N 5.412 121.151 115.700 0.065 0.000 2.562 470 S HA 0.229 4.744 4.470 0.075 0.000 0.281 470 S C -1.459 173.155 174.600 0.024 0.000 1.333 470 S CA -0.645 57.576 58.200 0.036 0.000 1.052 470 S CB 1.099 64.307 63.200 0.014 0.000 0.884 470 S HN 0.636 nan 8.310 nan 0.000 0.506 471 P HA 0.125 nan 4.420 nan 0.000 0.237 471 P C 0.062 177.364 177.300 0.003 0.000 1.178 471 P CA 0.677 63.784 63.100 0.011 0.000 0.766 471 P CB 0.199 31.906 31.700 0.011 0.000 0.876 472 K N -0.350 120.050 120.400 -0.000 0.000 2.758 472 K HA 0.210 4.575 4.320 0.075 0.000 0.208 472 K C -0.039 176.551 176.600 -0.018 0.000 1.091 472 K CA -0.938 55.344 56.287 -0.009 0.000 1.059 472 K CB -0.159 32.336 32.500 -0.007 0.000 0.801 472 K HN 0.076 nan 8.250 nan 0.000 0.470 473 L N 3.125 124.337 121.223 -0.017 0.000 2.737 473 L HA 0.002 4.387 4.340 0.075 0.000 0.275 473 L C 0.166 177.009 176.870 -0.044 0.000 1.179 473 L CA 0.495 55.316 54.840 -0.032 0.000 0.970 473 L CB -0.426 41.619 42.059 -0.022 0.000 1.268 473 L HN 0.220 nan 8.230 nan 0.000 0.485 474 I N 3.307 123.845 120.570 -0.054 0.000 2.947 474 I HA 0.686 4.900 4.170 0.075 0.000 0.314 474 I C -2.365 173.703 176.117 -0.080 0.000 1.028 474 I CA -2.837 58.426 61.300 -0.062 0.000 1.077 474 I CB 1.239 39.205 38.000 -0.056 0.000 1.274 474 I HN 0.361 nan 8.210 nan 0.000 0.485 475 P HA 0.138 nan 4.420 nan 0.000 0.272 475 P C -0.503 176.732 177.300 -0.109 0.000 1.223 475 P CA -0.333 62.681 63.100 -0.143 0.000 0.784 475 P CB 0.514 32.103 31.700 -0.185 0.000 0.923 476 M N 2.931 122.481 119.600 -0.084 0.000 2.303 476 M HA -0.009 4.516 4.480 0.075 0.000 0.350 476 M C 0.053 176.356 176.300 0.005 0.000 1.518 476 M CA 0.467 55.776 55.300 0.014 0.000 1.070 476 M CB -0.023 32.696 32.600 0.197 0.000 1.910 476 M HN 0.351 nan 8.290 nan 0.000 0.458 477 Q N 3.306 123.104 119.800 -0.003 0.000 2.443 477 Q HA 0.206 4.591 4.340 0.075 0.000 0.232 477 Q C -0.871 175.143 176.000 0.022 0.000 1.026 477 Q CA -0.113 55.685 55.803 -0.009 0.000 0.924 477 Q CB 0.771 29.496 28.738 -0.021 0.000 1.256 477 Q HN 0.573 nan 8.270 nan 0.000 0.519 478 Q N 0.633 120.436 119.800 0.005 0.000 2.289 478 Q HA 0.302 4.687 4.340 0.075 0.000 0.270 478 Q C -1.195 174.782 176.000 -0.038 0.000 1.038 478 Q CA -0.544 55.255 55.803 -0.006 0.000 0.812 478 Q CB 2.495 31.255 28.738 0.036 0.000 1.300 478 Q HN 0.525 nan 8.270 nan 0.000 0.427 479 V N 2.606 122.470 119.914 -0.083 0.000 2.872 479 V HA 0.011 4.176 4.120 0.075 0.000 0.307 479 V C 1.260 177.332 176.094 -0.036 0.000 1.072 479 V CA 1.409 63.676 62.300 -0.055 0.000 1.148 479 V CB 1.028 32.808 31.823 -0.073 0.000 0.954 479 V HN 1.040 nan 8.190 nan 0.000 0.490 480 T N 1.501 116.068 114.554 0.020 0.000 3.067 480 T HA 0.062 4.457 4.350 0.075 0.000 0.257 480 T C 0.894 175.650 174.700 0.093 0.000 1.105 480 T CA 0.635 62.759 62.100 0.040 0.000 1.104 480 T CB -0.489 68.399 68.868 0.034 0.000 0.925 480 T HN 0.738 nan 8.240 nan 0.000 0.498 481 T N 0.000 114.648 114.554 0.156 0.000 3.816 481 T HA 0.000 4.395 4.350 0.075 0.000 0.228 481 T CA 0.000 62.253 62.100 0.255 0.000 1.349 481 T CB 0.000 69.075 68.868 0.344 0.000 0.612 481 T HN 0.000 nan 8.240 nan 0.000 0.658