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 3oxo_1_F 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 XXXERIIKRA ALEFEDGMYA NLGIGIPLLA SNFISPNMTV DATA SEQUENCE HLQSENGILG LGPYPLQNEV DADLINAGKE TVTVLPGASY FSSDESFAMI DATA SEQUENCE RGGHVNLTML GAMQVSKYGD LANWMIPGKL VKGMGGAMDL VSSAKTKVVV DATA SEQUENCE TMEHSAKGNA HKIMEKCTLP LTGKQCVNRI ITEKAVFDVD RKKGLTLIEL DATA SEQUENCE WEGLTVDDIK KSTGCDFAVS PKLIPMQQLE 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 0.000 174.695 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.787 68.868 -0.136 0.000 0.612 2 K N 2.996 123.407 120.400 0.018 0.000 2.248 2 K HA 0.586 4.904 4.320 -0.003 0.000 0.281 2 K C -0.897 175.700 176.600 -0.007 0.000 1.054 2 K CA -0.543 55.773 56.287 0.048 0.000 0.903 2 K CB 0.429 32.966 32.500 0.062 0.000 1.077 2 K HN 0.368 nan 8.250 nan 0.000 0.474 3 F N 3.681 123.620 119.950 -0.018 0.000 2.384 3 F HA 0.283 4.808 4.527 -0.003 0.000 0.338 3 F C -0.269 175.469 175.800 -0.105 0.000 1.103 3 F CA -0.045 57.977 58.000 0.038 0.000 1.157 3 F CB 0.630 39.640 39.000 0.016 0.000 1.167 3 F HN 0.411 nan 8.300 nan 0.000 0.529 4 Y N -0.295 120.114 120.300 0.181 0.000 2.485 4 Y HA 0.307 4.855 4.550 -0.003 0.000 0.345 4 Y C 1.073 177.046 175.900 0.120 0.000 0.998 4 Y CA -0.932 57.242 58.100 0.122 0.000 1.059 4 Y CB 1.971 40.477 38.460 0.077 0.000 1.234 4 Y HN 0.610 nan 8.280 nan 0.000 0.461 5 T N -3.494 111.195 114.554 0.226 0.000 3.037 5 T HA 0.102 4.450 4.350 -0.003 0.000 0.252 5 T C -0.099 174.683 174.700 0.138 0.000 1.073 5 T CA 0.317 62.509 62.100 0.153 0.000 1.091 5 T CB 0.148 69.074 68.868 0.096 0.000 0.935 5 T HN 0.438 nan 8.240 nan 0.000 0.488 6 D N 0.357 120.857 120.400 0.167 0.000 2.408 6 D HA 0.686 5.324 4.640 -0.003 0.000 0.243 6 D C 0.954 177.310 176.300 0.093 0.000 1.075 6 D CA -0.418 53.650 54.000 0.112 0.000 0.832 6 D CB 1.754 42.614 40.800 0.100 0.000 1.162 6 D HN 0.054 nan 8.370 nan 0.000 0.515 7 A N 2.974 125.814 122.820 0.034 0.000 1.930 7 A HA -0.057 4.261 4.320 -0.003 0.000 0.217 7 A C 2.039 179.592 177.584 -0.052 0.000 1.175 7 A CA 1.178 53.202 52.037 -0.021 0.000 0.627 7 A CB -0.441 18.544 19.000 -0.026 0.000 0.815 7 A HN 0.503 nan 8.150 nan 0.000 0.443 8 V N -0.071 119.828 119.914 -0.023 0.000 2.407 8 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 8 V C 2.532 178.611 176.094 -0.025 0.000 1.055 8 V CA 2.330 64.612 62.300 -0.031 0.000 1.049 8 V CB -0.679 31.136 31.823 -0.012 0.000 0.662 8 V HN 0.650 nan 8.190 nan 0.000 0.455 9 E N 0.607 120.821 120.200 0.023 0.000 2.153 9 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 9 E C 2.124 178.712 176.600 -0.021 0.000 0.988 9 E CA 1.392 57.843 56.400 0.086 0.000 0.811 9 E CB -0.414 29.422 29.700 0.227 0.000 0.746 9 E HN 0.557 nan 8.360 nan 0.000 0.466 10 A N -0.254 122.402 122.820 -0.274 0.000 2.066 10 A HA -0.050 4.268 4.320 -0.003 0.000 0.218 10 A C 1.929 179.328 177.584 -0.308 0.000 1.157 10 A CA 1.483 53.098 52.037 -0.704 0.000 0.670 10 A CB -0.114 18.441 19.000 -0.742 0.000 0.804 10 A HN 0.303 nan 8.150 nan 0.000 0.453 11 V N -2.949 116.854 119.914 -0.185 0.000 3.346 11 V HA 0.173 4.291 4.120 -0.003 0.000 0.309 11 V C 1.393 177.377 176.094 -0.184 0.000 1.457 11 V CA 0.606 62.794 62.300 -0.186 0.000 1.069 11 V CB -0.482 31.234 31.823 -0.179 0.000 0.944 11 V HN 0.585 nan 8.190 nan 0.000 0.449 12 K N 2.069 122.407 120.400 -0.103 0.000 2.362 12 K HA -0.103 4.215 4.320 -0.003 0.000 0.200 12 K C 1.136 177.693 176.600 -0.073 0.000 1.046 12 K CA 1.666 57.909 56.287 -0.073 0.000 0.952 12 K CB -0.319 32.169 32.500 -0.020 0.000 0.753 12 K HN 0.627 nan 8.250 nan 0.000 0.466 13 D N 1.187 121.544 120.400 -0.071 0.000 2.342 13 D HA 0.030 4.668 4.640 -0.003 0.000 0.221 13 D C 0.326 176.565 176.300 -0.101 0.000 1.101 13 D CA -0.337 53.654 54.000 -0.016 0.000 0.837 13 D CB -0.135 40.727 40.800 0.103 0.000 0.938 13 D HN 0.248 nan 8.370 nan 0.000 0.508 14 I N 2.938 123.287 120.570 -0.368 0.000 2.517 14 I HA 0.100 4.268 4.170 -0.003 0.000 0.285 14 I C -1.823 174.176 176.117 -0.197 0.000 1.106 14 I CA -1.458 59.508 61.300 -0.557 0.000 1.402 14 I CB 0.630 38.176 38.000 -0.756 0.000 1.399 14 I HN -0.176 nan 8.210 nan 0.000 0.535 15 P HA 0.130 nan 4.420 nan 0.000 0.276 15 P C -0.912 176.375 177.300 -0.022 0.000 1.244 15 P CA -0.576 62.518 63.100 -0.010 0.000 0.801 15 P CB 0.534 32.262 31.700 0.048 0.000 1.006 16 N N 0.329 119.021 118.700 -0.015 0.000 2.454 16 N HA 0.181 4.919 4.740 -0.003 0.000 0.254 16 N C 1.590 177.103 175.510 0.004 0.000 1.228 16 N CA 1.400 54.443 53.050 -0.012 0.000 0.900 16 N CB -0.425 38.057 38.487 -0.008 0.000 1.089 16 N HN 0.805 nan 8.380 nan 0.000 0.449 17 G N -0.623 108.180 108.800 0.004 0.000 2.184 17 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.264 17 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.264 17 G C 0.324 175.241 174.900 0.028 0.000 0.975 17 G CA 0.389 45.497 45.100 0.014 0.000 0.642 17 G HN 0.935 nan 8.290 nan 0.000 0.536 18 A N -0.082 122.759 122.820 0.034 0.000 2.425 18 A HA 0.624 4.942 4.320 -0.003 0.000 0.242 18 A C 0.759 178.382 177.584 0.067 0.000 1.077 18 A CA 1.189 53.269 52.037 0.073 0.000 0.781 18 A CB 0.347 19.404 19.000 0.095 0.000 1.020 18 A HN 0.774 nan 8.150 nan 0.000 0.494 19 T N 1.813 116.420 114.554 0.090 0.000 2.743 19 T HA 0.475 4.823 4.350 -0.003 0.000 0.293 19 T C -0.412 174.352 174.700 0.107 0.000 0.945 19 T CA -0.113 62.032 62.100 0.075 0.000 1.030 19 T CB 0.454 69.359 68.868 0.061 0.000 0.912 19 T HN 0.422 nan 8.240 nan 0.000 0.483 20 V N 5.766 125.727 119.914 0.079 0.000 2.407 20 V HA 0.378 4.496 4.120 -0.003 0.000 0.291 20 V C 0.030 176.160 176.094 0.060 0.000 1.018 20 V CA -0.974 61.382 62.300 0.094 0.000 0.842 20 V CB 1.407 33.263 31.823 0.055 0.000 0.996 20 V HN 0.759 nan 8.190 nan 0.000 0.426 21 L N 5.197 126.463 121.223 0.072 0.000 2.367 21 L HA 0.558 4.896 4.340 -0.003 0.000 0.275 21 L C -0.467 176.429 176.870 0.043 0.000 1.129 21 L CA -0.412 54.457 54.840 0.048 0.000 0.839 21 L CB 1.087 43.181 42.059 0.059 0.000 1.133 21 L HN 0.357 nan 8.230 nan 0.000 0.453 22 V N 1.942 121.865 119.914 0.014 0.000 2.443 22 V HA 0.432 4.550 4.120 -0.003 0.000 0.293 22 V C 0.694 176.798 176.094 0.016 0.000 1.021 22 V CA -0.700 61.606 62.300 0.011 0.000 0.848 22 V CB 1.425 33.237 31.823 -0.017 0.000 0.998 22 V HN 0.906 nan 8.190 nan 0.000 0.424 23 G N 2.418 111.254 108.800 0.061 0.000 2.614 23 G HA2 0.564 4.522 3.960 -0.003 0.000 0.239 23 G HA3 0.564 4.522 3.960 -0.003 0.000 0.239 23 G C 0.282 175.234 174.900 0.087 0.000 1.240 23 G CA 0.503 45.665 45.100 0.104 0.000 0.842 23 G HN 1.655 nan 8.290 nan 0.000 0.584 24 G N -1.002 107.883 108.800 0.142 0.000 2.379 24 G HA2 0.354 4.312 3.960 -0.003 0.000 0.609 24 G HA3 0.354 4.312 3.960 -0.003 0.000 0.609 24 G C -1.284 173.741 174.900 0.209 0.000 1.484 24 G CA -0.826 44.362 45.100 0.148 0.000 0.921 24 G HN 1.006 nan 8.290 nan 0.000 0.658 25 F N 3.053 123.059 119.950 0.094 0.000 2.403 25 F HA 0.563 5.088 4.527 -0.003 0.000 0.355 25 F C 1.204 177.048 175.800 0.073 0.000 1.119 25 F CA 1.375 59.435 58.000 0.101 0.000 1.007 25 F CB 1.121 40.200 39.000 0.131 0.000 1.194 25 F HN 1.927 nan 8.300 nan 0.000 0.443 26 G N 5.139 113.755 108.800 -0.306 0.000 2.646 26 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.324 26 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.324 26 G C 0.581 175.479 174.900 -0.002 0.000 1.195 26 G CA 0.661 45.669 45.100 -0.154 0.000 0.976 26 G HN 0.691 nan 8.290 nan 0.000 0.546 27 L N 0.367 121.632 121.223 0.070 0.000 2.728 27 L HA 0.336 4.674 4.340 -0.003 0.000 0.238 27 L C 1.153 178.109 176.870 0.143 0.000 1.143 27 L CA -0.334 54.585 54.840 0.130 0.000 0.937 27 L CB 0.812 42.978 42.059 0.179 0.000 1.225 27 L HN 0.514 nan 8.230 nan 0.000 0.507 28 C N 1.663 121.053 119.300 0.149 0.000 2.303 28 C HA 0.565 5.023 4.460 -0.003 0.000 0.341 28 C C 1.578 176.655 174.990 0.146 0.000 1.244 28 C CA 0.210 59.315 59.018 0.145 0.000 1.765 28 C CB -0.987 26.856 27.740 0.171 0.000 2.379 28 C HN 0.825 nan 8.230 nan 0.000 0.530 29 G N 6.142 115.013 108.800 0.119 0.000 2.256 29 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.272 29 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.272 29 G C -0.195 174.789 174.900 0.141 0.000 1.076 29 G CA 0.479 45.658 45.100 0.132 0.000 0.882 29 G HN 1.368 nan 8.290 nan 0.000 0.497 30 I N -1.933 118.715 120.570 0.129 0.000 2.428 30 I HA 0.669 4.837 4.170 -0.003 0.000 0.296 30 I C -1.940 174.241 176.117 0.107 0.000 0.985 30 I CA -3.199 58.156 61.300 0.091 0.000 1.260 30 I CB 1.802 39.824 38.000 0.036 0.000 1.389 30 I HN -0.072 nan 8.210 nan 0.000 0.484 31 P HA 0.104 nan 4.420 nan 0.000 0.238 31 P C 0.182 177.489 177.300 0.011 0.000 1.794 31 P CA -0.134 63.016 63.100 0.084 0.000 1.088 31 P CB 0.182 31.921 31.700 0.065 0.000 1.923 32 E N 1.987 122.197 120.200 0.017 0.000 2.150 32 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 32 E C 0.979 177.513 176.600 -0.110 0.000 0.985 32 E CA 0.744 57.076 56.400 -0.114 0.000 0.814 32 E CB -0.453 29.200 29.700 -0.079 0.000 0.752 32 E HN 0.289 nan 8.360 nan 0.000 0.466 33 N N 0.869 119.518 118.700 -0.086 0.000 2.270 33 N HA -0.032 4.706 4.740 -0.003 0.000 0.181 33 N C 2.075 177.545 175.510 -0.067 0.000 1.016 33 N CA 0.903 53.892 53.050 -0.102 0.000 0.870 33 N CB 0.032 38.435 38.487 -0.141 0.000 0.979 33 N HN 0.255 nan 8.380 nan 0.000 0.431 34 L N 0.940 122.136 121.223 -0.045 0.000 2.072 34 L HA -0.011 4.327 4.340 -0.003 0.000 0.205 34 L C 2.262 179.092 176.870 -0.066 0.000 1.079 34 L CA 0.653 55.464 54.840 -0.048 0.000 0.752 34 L CB -0.311 41.734 42.059 -0.023 0.000 0.906 34 L HN 0.049 nan 8.230 nan 0.000 0.436 35 I N 0.113 120.637 120.570 -0.077 0.000 2.226 35 I HA -0.221 3.947 4.170 -0.003 0.000 0.245 35 I C 2.610 178.671 176.117 -0.094 0.000 1.100 35 I CA 1.474 62.716 61.300 -0.096 0.000 1.374 35 I CB -0.781 37.135 38.000 -0.140 0.000 1.057 35 I HN 0.278 nan 8.210 nan 0.000 0.413 36 G N 0.421 109.165 108.800 -0.094 0.000 2.418 36 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.217 36 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.217 36 G C 1.843 176.710 174.900 -0.055 0.000 1.158 36 G CA 0.791 45.849 45.100 -0.070 0.000 0.771 36 G HN 0.497 nan 8.290 nan 0.000 0.545 37 A N 0.358 123.142 122.820 -0.059 0.000 1.969 37 A HA 0.176 4.494 4.320 -0.003 0.000 0.218 37 A C 2.362 179.908 177.584 -0.063 0.000 1.169 37 A CA 0.935 52.938 52.037 -0.056 0.000 0.635 37 A CB -0.290 18.673 19.000 -0.061 0.000 0.810 37 A HN 0.360 nan 8.150 nan 0.000 0.445 38 L N -0.676 120.503 121.223 -0.072 0.000 2.217 38 L HA -0.102 4.236 4.340 -0.003 0.000 0.211 38 L C 2.352 179.186 176.870 -0.059 0.000 1.107 38 L CA 0.546 55.340 54.840 -0.077 0.000 0.783 38 L CB -0.405 41.604 42.059 -0.083 0.000 0.919 38 L HN 0.399 nan 8.230 nan 0.000 0.442 39 L N -0.377 120.815 121.223 -0.051 0.000 2.056 39 L HA -0.220 4.118 4.340 -0.003 0.000 0.207 39 L C 2.581 179.432 176.870 -0.031 0.000 1.078 39 L CA 1.411 56.229 54.840 -0.037 0.000 0.749 39 L CB -0.408 41.633 42.059 -0.031 0.000 0.901 39 L HN 0.207 nan 8.230 nan 0.000 0.433 40 K N -0.390 119.991 120.400 -0.032 0.000 2.057 40 K HA -0.136 4.182 4.320 -0.003 0.000 0.206 40 K C 2.195 178.778 176.600 -0.029 0.000 1.050 40 K CA 1.891 58.163 56.287 -0.026 0.000 0.935 40 K CB -0.390 32.096 32.500 -0.023 0.000 0.715 40 K HN 0.451 nan 8.250 nan 0.000 0.439 41 T N -2.011 112.519 114.554 -0.040 0.000 2.821 41 T HA -0.042 4.306 4.350 -0.003 0.000 0.267 41 T C 1.621 176.297 174.700 -0.040 0.000 1.046 41 T CA 1.198 63.272 62.100 -0.044 0.000 1.139 41 T CB -0.471 68.357 68.868 -0.066 0.000 0.871 41 T HN 0.400 nan 8.240 nan 0.000 0.454 42 G N 0.680 109.455 108.800 -0.042 0.000 2.147 42 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.244 42 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.244 42 G C 0.210 175.087 174.900 -0.039 0.000 1.005 42 G CA 0.148 45.227 45.100 -0.035 0.000 0.713 42 G HN 1.026 nan 8.290 nan 0.000 0.515 43 V N 0.742 120.623 119.914 -0.054 0.000 2.788 43 V HA 0.518 4.636 4.120 -0.003 0.000 0.307 43 V C 0.748 176.814 176.094 -0.045 0.000 1.069 43 V CA 1.246 63.511 62.300 -0.058 0.000 1.173 43 V CB 0.680 32.448 31.823 -0.092 0.000 0.925 43 V HN 0.758 nan 8.190 nan 0.000 0.492 44 K N 3.363 123.742 120.400 -0.034 0.000 2.439 44 K HA 0.639 4.957 4.320 -0.003 0.000 0.260 44 K C -0.062 176.528 176.600 -0.017 0.000 1.032 44 K CA -0.693 55.580 56.287 -0.024 0.000 0.882 44 K CB 1.428 33.917 32.500 -0.018 0.000 1.420 44 K HN 0.492 nan 8.250 nan 0.000 0.455 45 E N 0.256 120.449 120.200 -0.012 0.000 2.791 45 E HA -0.193 4.155 4.350 -0.003 0.000 0.271 45 E C -0.680 175.918 176.600 -0.003 0.000 1.044 45 E CA 0.386 56.783 56.400 -0.006 0.000 0.814 45 E CB -1.464 28.234 29.700 -0.003 0.000 1.400 45 E HN 0.384 nan 8.360 nan 0.000 0.423 46 L N 0.791 122.010 121.223 -0.007 0.000 2.456 46 L HA 0.096 4.434 4.340 -0.003 0.000 0.272 46 L C 0.847 177.719 176.870 0.004 0.000 1.189 46 L CA 0.533 55.371 54.840 -0.003 0.000 0.846 46 L CB 0.478 42.529 42.059 -0.014 0.000 1.111 46 L HN -0.064 nan 8.230 nan 0.000 0.475 47 T N 2.812 117.373 114.554 0.013 0.000 2.811 47 T HA 0.432 4.780 4.350 -0.003 0.000 0.309 47 T C 0.182 174.890 174.700 0.014 0.000 1.005 47 T CA -0.456 61.652 62.100 0.014 0.000 0.955 47 T CB 0.805 69.683 68.868 0.018 0.000 0.970 47 T HN 0.646 nan 8.240 nan 0.000 0.496 48 A N 3.999 126.823 122.820 0.006 0.000 2.260 48 A HA 0.574 4.892 4.320 -0.003 0.000 0.312 48 A C 0.164 177.741 177.584 -0.012 0.000 1.321 48 A CA -0.602 51.435 52.037 -0.001 0.000 0.928 48 A CB 0.238 19.234 19.000 -0.006 0.000 1.158 48 A HN 0.665 nan 8.150 nan 0.000 0.542 49 V N 2.939 122.845 119.914 -0.012 0.000 2.389 49 V HA 0.543 4.661 4.120 -0.003 0.000 0.264 49 V C 0.510 176.560 176.094 -0.073 0.000 1.049 49 V CA 0.208 62.487 62.300 -0.034 0.000 0.932 49 V CB 0.459 32.277 31.823 -0.008 0.000 1.011 49 V HN 0.882 nan 8.190 nan 0.000 0.475 50 S N 3.324 118.944 115.700 -0.133 0.000 2.535 50 S HA 0.340 4.808 4.470 -0.003 0.000 0.272 50 S C 0.618 175.032 174.600 -0.309 0.000 1.149 50 S CA -0.611 57.470 58.200 -0.198 0.000 0.888 50 S CB 1.754 64.877 63.200 -0.129 0.000 1.110 50 S HN 0.745 nan 8.310 nan 0.000 0.463 51 N N 3.409 121.816 118.700 -0.489 0.000 2.084 51 N HA 0.018 4.756 4.740 -0.003 0.000 0.190 51 N C 0.222 175.554 175.510 -0.296 0.000 1.030 51 N CA 1.800 54.527 53.050 -0.538 0.000 0.849 51 N CB -0.082 37.985 38.487 -0.700 0.000 1.012 51 N HN 0.704 nan 8.380 nan 0.000 0.423 52 N N -2.145 116.398 118.700 -0.262 0.000 2.701 52 N HA 0.580 5.318 4.740 -0.003 0.000 0.290 52 N C -1.102 174.276 175.510 -0.221 0.000 1.338 52 N CA -0.425 52.477 53.050 -0.246 0.000 0.799 52 N CB 1.500 39.846 38.487 -0.235 0.000 1.491 52 N HN 0.074 nan 8.380 nan 0.000 0.540 53 A N 0.098 122.768 122.820 -0.250 0.000 2.610 53 A HA 0.621 4.939 4.320 -0.003 0.000 0.286 53 A C 1.062 178.590 177.584 -0.093 0.000 1.306 53 A CA 0.258 52.197 52.037 -0.163 0.000 0.942 53 A CB -1.300 17.576 19.000 -0.208 0.000 1.112 53 A HN 0.930 nan 8.150 nan 0.000 0.527 54 G N -0.414 108.331 108.800 -0.091 0.000 2.596 54 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.295 54 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.295 54 G C 0.504 175.399 174.900 -0.009 0.000 1.240 54 G CA 1.115 46.195 45.100 -0.034 0.000 0.985 54 G HN 1.824 nan 8.290 nan 0.000 0.555 55 V N -3.011 116.933 119.914 0.051 0.000 3.204 55 V HA 0.777 4.895 4.120 -0.003 0.000 0.316 55 V C 1.237 177.373 176.094 0.069 0.000 1.160 55 V CA 0.765 63.100 62.300 0.058 0.000 1.044 55 V CB 1.323 33.197 31.823 0.084 0.000 1.136 55 V HN 0.683 nan 8.190 nan 0.000 0.455 56 D N 1.593 122.031 120.400 0.063 0.000 2.133 56 D HA -0.194 4.444 4.640 -0.003 0.000 0.192 56 D C 1.327 177.673 176.300 0.077 0.000 1.001 56 D CA 2.438 56.476 54.000 0.064 0.000 0.844 56 D CB -0.188 40.642 40.800 0.051 0.000 0.944 56 D HN 0.913 nan 8.370 nan 0.000 0.447 57 N N -1.004 117.758 118.700 0.104 0.000 2.234 57 N HA 0.077 4.815 4.740 -0.003 0.000 0.227 57 N C -0.675 174.992 175.510 0.262 0.000 1.151 57 N CA -0.224 52.905 53.050 0.132 0.000 0.865 57 N CB 0.229 38.774 38.487 0.097 0.000 1.066 57 N HN 0.113 nan 8.380 nan 0.000 0.515 58 F N -0.441 119.514 119.950 0.008 0.000 2.713 58 F HA 0.589 5.114 4.527 -0.003 0.000 0.311 58 F C 0.891 176.695 175.800 0.007 0.000 1.141 58 F CA 0.513 58.518 58.000 0.009 0.000 0.939 58 F CB 1.238 40.246 39.000 0.012 0.000 1.325 58 F HN 0.214 nan 8.300 nan 0.000 0.453 59 G N 2.238 110.697 108.800 -0.568 0.000 2.550 59 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.277 59 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.277 59 G C 0.463 175.246 174.900 -0.195 0.000 1.190 59 G CA 0.355 45.250 45.100 -0.342 0.000 0.971 59 G HN 1.126 nan 8.290 nan 0.000 0.559 60 L N 2.336 123.494 121.223 -0.108 0.000 2.275 60 L HA 0.270 4.608 4.340 -0.003 0.000 0.215 60 L C 3.020 179.871 176.870 -0.031 0.000 1.119 60 L CA 2.874 57.672 54.840 -0.069 0.000 0.790 60 L CB -0.843 41.183 42.059 -0.056 0.000 0.919 60 L HN 0.966 nan 8.230 nan 0.000 0.443 61 G N -0.600 108.192 108.800 -0.014 0.000 2.450 61 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.220 61 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.220 61 G C 1.590 176.501 174.900 0.019 0.000 1.130 61 G CA 0.988 46.103 45.100 0.026 0.000 0.760 61 G HN 0.416 nan 8.290 nan 0.000 0.557 62 L N -0.262 120.957 121.223 -0.008 0.000 2.042 62 L HA -0.057 4.281 4.340 -0.003 0.000 0.210 62 L C 2.797 179.660 176.870 -0.013 0.000 1.076 62 L CA 0.759 55.594 54.840 -0.009 0.000 0.749 62 L CB -0.307 41.726 42.059 -0.044 0.000 0.893 62 L HN 0.209 nan 8.230 nan 0.000 0.432 63 L N -0.984 120.224 121.223 -0.024 0.000 2.313 63 L HA -0.134 4.204 4.340 -0.003 0.000 0.214 63 L C 2.326 179.193 176.870 -0.005 0.000 1.119 63 L CA 0.527 55.354 54.840 -0.021 0.000 0.809 63 L CB -0.205 41.835 42.059 -0.031 0.000 0.933 63 L HN 0.275 nan 8.230 nan 0.000 0.449 64 L N -0.845 120.384 121.223 0.010 0.000 2.156 64 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 64 L C 2.554 179.432 176.870 0.014 0.000 1.095 64 L CA 0.740 55.592 54.840 0.021 0.000 0.770 64 L CB -0.224 41.868 42.059 0.055 0.000 0.914 64 L HN 0.239 nan 8.230 nan 0.000 0.439 65 Q N 0.136 119.946 119.800 0.016 0.000 2.124 65 Q HA -0.165 4.173 4.340 -0.003 0.000 0.202 65 Q C 2.189 178.192 176.000 0.005 0.000 0.977 65 Q CA 1.863 57.674 55.803 0.014 0.000 0.850 65 Q CB 0.016 28.767 28.738 0.020 0.000 0.901 65 Q HN 0.509 nan 8.270 nan 0.000 0.429 66 S N -1.073 114.628 115.700 0.000 0.000 2.575 66 S HA 0.148 4.616 4.470 -0.003 0.000 0.215 66 S C 0.189 174.785 174.600 -0.008 0.000 0.966 66 S CA 0.043 58.240 58.200 -0.005 0.000 0.911 66 S CB 0.044 63.238 63.200 -0.009 0.000 0.780 66 S HN 0.334 nan 8.310 nan 0.000 0.514 67 K N 0.506 120.903 120.400 -0.006 0.000 3.069 67 K HA -0.236 4.082 4.320 -0.003 0.000 0.267 67 K C 0.598 177.191 176.600 -0.011 0.000 1.082 67 K CA 0.962 57.244 56.287 -0.009 0.000 0.782 67 K CB -1.642 30.853 32.500 -0.009 0.000 1.230 67 K HN 0.595 nan 8.250 nan 0.000 0.488 68 Q N -0.214 119.578 119.800 -0.013 0.000 2.432 68 Q HA 0.132 4.470 4.340 -0.003 0.000 0.205 68 Q C 0.344 176.335 176.000 -0.015 0.000 0.945 68 Q CA 0.491 56.284 55.803 -0.018 0.000 0.924 68 Q CB 0.337 29.060 28.738 -0.025 0.000 1.016 68 Q HN 0.438 nan 8.270 nan 0.000 0.503 69 I N 0.811 121.375 120.570 -0.010 0.000 2.354 69 I HA 0.107 4.275 4.170 -0.003 0.000 0.292 69 I C 0.862 176.976 176.117 -0.004 0.000 0.989 69 I CA -0.255 61.042 61.300 -0.005 0.000 1.188 69 I CB 1.573 39.575 38.000 0.004 0.000 1.342 69 I HN -0.044 nan 8.210 nan 0.000 0.457 70 K N 5.832 126.231 120.400 -0.002 0.000 2.141 70 K HA 0.171 4.489 4.320 -0.003 0.000 0.202 70 K C 0.794 177.395 176.600 0.001 0.000 1.045 70 K CA 0.482 56.768 56.287 -0.001 0.000 0.971 70 K CB 0.542 33.042 32.500 0.001 0.000 0.795 70 K HN 0.529 nan 8.250 nan 0.000 0.459 71 R N 0.589 121.092 120.500 0.005 0.000 2.686 71 R HA 0.285 4.623 4.340 -0.003 0.000 0.286 71 R C -1.184 175.124 176.300 0.014 0.000 0.969 71 R CA -0.615 55.489 56.100 0.008 0.000 0.898 71 R CB 1.327 31.632 30.300 0.008 0.000 1.183 71 R HN 0.036 nan 8.270 nan 0.000 0.456 72 M N 5.457 125.072 119.600 0.024 0.000 2.294 72 M HA 0.407 4.885 4.480 -0.003 0.000 0.335 72 M C -0.718 175.586 176.300 0.007 0.000 1.079 72 M CA -0.552 54.771 55.300 0.039 0.000 0.982 72 M CB 1.646 34.330 32.600 0.141 0.000 1.651 72 M HN 0.549 nan 8.290 nan 0.000 0.437 73 I N 2.279 122.839 120.570 -0.017 0.000 2.359 73 I HA 0.408 4.576 4.170 -0.003 0.000 0.284 73 I C -0.254 175.817 176.117 -0.076 0.000 1.018 73 I CA -0.094 61.184 61.300 -0.036 0.000 1.173 73 I CB 1.188 39.173 38.000 -0.026 0.000 1.326 73 I HN 0.590 nan 8.210 nan 0.000 0.462 74 S N 2.044 117.690 115.700 -0.091 0.000 2.596 74 S HA 0.312 4.780 4.470 -0.003 0.000 0.270 74 S C 0.453 174.983 174.600 -0.116 0.000 1.155 74 S CA -0.545 57.571 58.200 -0.140 0.000 0.827 74 S CB 2.083 65.176 63.200 -0.178 0.000 1.130 74 S HN 0.702 nan 8.310 nan 0.000 0.467 75 S N -0.067 115.569 115.700 -0.108 0.000 2.514 75 S HA 0.290 4.758 4.470 -0.003 0.000 0.223 75 S C -0.209 174.432 174.600 0.067 0.000 1.046 75 S CA 0.076 58.255 58.200 -0.035 0.000 0.914 75 S CB 0.010 63.208 63.200 -0.004 0.000 0.807 75 S HN 0.711 nan 8.310 nan 0.000 0.497 76 Y N 0.517 120.726 120.300 -0.152 0.000 2.401 76 Y HA 0.539 5.087 4.550 -0.003 0.000 0.330 76 Y C 0.343 176.081 175.900 -0.270 0.000 1.071 76 Y CA -1.139 56.875 58.100 -0.143 0.000 1.049 76 Y CB 1.552 39.955 38.460 -0.094 0.000 1.239 76 Y HN -0.135 nan 8.280 nan 0.000 0.437 77 V N 4.906 124.319 119.914 -0.834 0.000 2.302 77 V HA 0.138 4.256 4.120 -0.003 0.000 0.243 77 V C 1.558 177.171 176.094 -0.802 0.000 1.036 77 V CA 1.964 63.711 62.300 -0.922 0.000 1.020 77 V CB -1.139 30.200 31.823 -0.808 0.000 0.657 77 V HN 1.262 nan 8.190 nan 0.000 0.453 78 G N 0.726 108.859 108.800 -1.111 0.000 2.527 78 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.268 78 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.268 78 G C -0.112 174.643 174.900 -0.242 0.000 1.175 78 G CA 0.173 44.893 45.100 -0.633 0.000 0.962 78 G HN 0.427 nan 8.290 nan 0.000 0.560 79 E N 2.081 122.224 120.200 -0.096 0.000 2.280 79 E HA 0.280 4.628 4.350 -0.003 0.000 0.279 79 E C 0.134 176.718 176.600 -0.026 0.000 1.325 79 E CA -0.299 56.082 56.400 -0.032 0.000 1.486 79 E CB -0.031 29.675 29.700 0.011 0.000 1.466 79 E HN 0.405 nan 8.360 nan 0.000 0.473 80 N N 0.749 119.426 118.700 -0.039 0.000 2.682 80 N HA 0.222 4.960 4.740 -0.003 0.000 0.252 80 N C 0.375 175.934 175.510 0.082 0.000 1.081 80 N CA -0.146 52.917 53.050 0.021 0.000 0.844 80 N CB 1.294 39.787 38.487 0.009 0.000 1.167 80 N HN 0.089 nan 8.380 nan 0.000 0.523 81 A N 2.368 125.227 122.820 0.065 0.000 1.933 81 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 81 A C 1.845 179.480 177.584 0.085 0.000 1.175 81 A CA 1.490 53.568 52.037 0.069 0.000 0.628 81 A CB -0.235 18.789 19.000 0.040 0.000 0.814 81 A HN 0.660 nan 8.150 nan 0.000 0.444 82 E N -0.526 119.725 120.200 0.085 0.000 2.077 82 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 82 E C 1.599 178.256 176.600 0.095 0.000 0.989 82 E CA 1.503 57.946 56.400 0.072 0.000 0.800 82 E CB -0.511 29.226 29.700 0.061 0.000 0.746 82 E HN 0.588 nan 8.360 nan 0.000 0.452 83 F N 1.359 121.313 119.950 0.007 0.000 2.046 83 F HA -0.199 4.326 4.527 -0.003 0.000 0.297 83 F C 2.311 178.151 175.800 0.067 0.000 1.123 83 F CA 2.346 60.355 58.000 0.016 0.000 1.199 83 F CB -0.446 38.539 39.000 -0.026 0.000 0.972 83 F HN 0.124 nan 8.300 nan 0.000 0.474 84 E N 0.197 120.630 120.200 0.389 0.000 2.097 84 E HA -0.310 4.038 4.350 -0.003 0.000 0.196 84 E C 2.514 179.159 176.600 0.074 0.000 1.000 84 E CA 1.464 58.043 56.400 0.298 0.000 0.804 84 E CB -0.292 29.546 29.700 0.229 0.000 0.740 84 E HN 0.426 nan 8.360 nan 0.000 0.454 85 R N 0.172 120.690 120.500 0.030 0.000 2.070 85 R HA -0.187 4.151 4.340 -0.003 0.000 0.232 85 R C 2.445 178.710 176.300 -0.059 0.000 1.138 85 R CA 2.025 58.113 56.100 -0.021 0.000 0.936 85 R CB -0.162 30.132 30.300 -0.010 0.000 0.839 85 R HN 0.285 nan 8.270 nan 0.000 0.429 86 Q N -0.910 118.842 119.800 -0.079 0.000 2.135 86 Q HA -0.240 4.098 4.340 -0.003 0.000 0.204 86 Q C 1.929 177.874 176.000 -0.092 0.000 0.981 86 Q CA 1.839 57.584 55.803 -0.096 0.000 0.856 86 Q CB -0.272 28.396 28.738 -0.117 0.000 0.902 86 Q HN 0.411 nan 8.270 nan 0.000 0.425 87 Y N 1.123 121.216 120.300 -0.344 0.000 2.133 87 Y HA -0.170 4.379 4.550 -0.002 0.000 0.287 87 Y C 1.775 177.670 175.900 -0.009 0.000 1.134 87 Y CA 1.280 59.217 58.100 -0.272 0.000 1.133 87 Y CB -0.400 37.762 38.460 -0.497 0.000 0.987 87 Y HN -0.001 nan 8.280 nan 0.000 0.502 88 L N -0.239 120.856 121.223 -0.215 0.000 2.141 88 L HA -0.148 4.190 4.340 -0.003 0.000 0.209 88 L C 2.633 179.337 176.870 -0.277 0.000 1.094 88 L CA 1.072 55.683 54.840 -0.381 0.000 0.763 88 L CB -0.815 41.067 42.059 -0.294 0.000 0.908 88 L HN 0.312 nan 8.230 nan 0.000 0.437 89 A N -0.515 122.218 122.820 -0.146 0.000 2.066 89 A HA 0.151 4.469 4.320 -0.003 0.000 0.218 89 A C 1.822 179.373 177.584 -0.055 0.000 1.157 89 A CA 1.063 53.041 52.037 -0.099 0.000 0.670 89 A CB -0.431 18.527 19.000 -0.069 0.000 0.804 89 A HN 0.530 nan 8.150 nan 0.000 0.453 90 G N -1.158 107.631 108.800 -0.018 0.000 2.141 90 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.231 90 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.231 90 G C 0.432 175.339 174.900 0.012 0.000 0.984 90 G CA 0.586 45.703 45.100 0.028 0.000 0.660 90 G HN 0.559 nan 8.290 nan 0.000 0.525 91 E N -1.317 118.879 120.200 -0.006 0.000 2.276 91 E HA 0.324 4.672 4.350 -0.003 0.000 0.193 91 E C 0.687 177.279 176.600 -0.012 0.000 0.983 91 E CA 0.316 56.708 56.400 -0.013 0.000 0.861 91 E CB 0.557 30.241 29.700 -0.026 0.000 0.817 91 E HN 0.393 nan 8.360 nan 0.000 0.485 92 L N 1.394 122.612 121.223 -0.009 0.000 2.362 92 L HA 0.302 4.640 4.340 -0.003 0.000 0.275 92 L C -1.047 175.848 176.870 0.041 0.000 0.998 92 L CA -0.561 54.264 54.840 -0.024 0.000 0.820 92 L CB 1.831 43.812 42.059 -0.130 0.000 1.270 92 L HN -0.205 nan 8.230 nan 0.000 0.415 93 E N 3.296 123.510 120.200 0.024 0.000 2.301 93 E HA 0.572 4.920 4.350 -0.003 0.000 0.275 93 E C -1.288 175.315 176.600 0.006 0.000 1.030 93 E CA -0.533 55.894 56.400 0.044 0.000 0.852 93 E CB 1.909 31.623 29.700 0.023 0.000 1.060 93 E HN 0.396 nan 8.360 nan 0.000 0.401 94 V N 3.220 123.130 119.914 -0.007 0.000 2.532 94 V HA 0.106 4.224 4.120 -0.003 0.000 0.294 94 V C -0.719 175.344 176.094 -0.052 0.000 1.036 94 V CA -0.730 61.509 62.300 -0.102 0.000 0.876 94 V CB 1.645 33.204 31.823 -0.439 0.000 1.012 94 V HN 0.667 nan 8.190 nan 0.000 0.432 95 E N 5.037 125.224 120.200 -0.022 0.000 1.963 95 E HA 0.366 4.714 4.350 -0.003 0.000 0.274 95 E C -0.681 175.905 176.600 -0.022 0.000 1.061 95 E CA -0.349 56.045 56.400 -0.010 0.000 0.847 95 E CB 1.100 30.793 29.700 -0.011 0.000 1.083 95 E HN 0.541 nan 8.360 nan 0.000 0.402 96 L N 3.555 124.780 121.223 0.003 0.000 2.433 96 L HA 0.118 4.456 4.340 -0.003 0.000 0.275 96 L C 0.101 176.918 176.870 -0.088 0.000 1.128 96 L CA 0.341 55.175 54.840 -0.011 0.000 0.875 96 L CB 0.162 42.300 42.059 0.131 0.000 1.171 96 L HN 0.384 nan 8.230 nan 0.000 0.463 97 T N 4.101 118.593 114.554 -0.102 0.000 2.841 97 T HA 0.357 4.705 4.350 -0.003 0.000 0.285 97 T C -2.508 172.113 174.700 -0.132 0.000 0.991 97 T CA -1.645 60.389 62.100 -0.110 0.000 0.966 97 T CB 1.858 70.686 68.868 -0.067 0.000 0.962 97 T HN 0.210 nan 8.240 nan 0.000 0.438 98 P HA 0.038 nan 4.420 nan 0.000 0.262 98 P C 0.851 178.044 177.300 -0.178 0.000 1.182 98 P CA 0.158 63.154 63.100 -0.173 0.000 0.761 98 P CB 0.606 32.210 31.700 -0.160 0.000 0.795 99 Q N 3.274 122.949 119.800 -0.208 0.000 2.045 99 Q HA -0.195 4.143 4.340 -0.003 0.000 0.206 99 Q C 2.140 177.829 176.000 -0.517 0.000 0.991 99 Q CA 2.403 58.087 55.803 -0.197 0.000 0.851 99 Q CB -0.841 27.874 28.738 -0.038 0.000 0.911 99 Q HN 0.677 nan 8.270 nan 0.000 0.418 100 G N -0.842 107.189 108.800 -1.282 0.000 2.432 100 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.219 100 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.219 100 G C 1.329 176.060 174.900 -0.281 0.000 1.135 100 G CA 1.256 45.700 45.100 -1.094 0.000 0.767 100 G HN 0.376 nan 8.290 nan 0.000 0.550 101 T N 0.992 115.452 114.554 -0.157 0.000 2.777 101 T HA -0.098 4.250 4.350 -0.003 0.000 0.266 101 T C 2.239 176.989 174.700 0.082 0.000 1.040 101 T CA 1.071 63.196 62.100 0.043 0.000 1.141 101 T CB -0.225 68.652 68.868 0.016 0.000 0.868 101 T HN 0.126 nan 8.240 nan 0.000 0.444 102 L N 1.487 122.733 121.223 0.037 0.000 2.042 102 L HA -0.033 4.305 4.340 -0.003 0.000 0.210 102 L C 2.572 179.568 176.870 0.209 0.000 1.076 102 L CA 1.962 56.871 54.840 0.115 0.000 0.749 102 L CB -0.994 41.127 42.059 0.104 0.000 0.893 102 L HN 0.237 nan 8.230 nan 0.000 0.432 103 A N -1.181 121.752 122.820 0.188 0.000 1.898 103 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 103 A C 2.259 179.839 177.584 -0.007 0.000 1.181 103 A CA 1.591 53.666 52.037 0.064 0.000 0.620 103 A CB -0.597 18.309 19.000 -0.157 0.000 0.819 103 A HN 0.497 nan 8.150 nan 0.000 0.442 104 E N 0.055 120.244 120.200 -0.019 0.000 2.107 104 E HA -0.073 4.275 4.350 -0.003 0.000 0.191 104 E C 2.139 178.698 176.600 -0.068 0.000 0.982 104 E CA 1.085 57.393 56.400 -0.153 0.000 0.809 104 E CB -0.193 29.333 29.700 -0.291 0.000 0.756 104 E HN 0.581 nan 8.360 nan 0.000 0.459 105 R N -0.255 120.359 120.500 0.191 0.000 2.092 105 R HA 0.020 4.358 4.340 -0.003 0.000 0.231 105 R C 2.414 178.789 176.300 0.126 0.000 1.119 105 R CA 1.355 57.617 56.100 0.270 0.000 0.970 105 R CB -0.299 30.134 30.300 0.221 0.000 0.864 105 R HN 0.257 nan 8.270 nan 0.000 0.440 106 I N 0.321 120.946 120.570 0.092 0.000 2.226 106 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 106 I C 2.789 178.913 176.117 0.012 0.000 1.100 106 I CA 1.183 62.521 61.300 0.063 0.000 1.374 106 I CB -0.260 37.799 38.000 0.099 0.000 1.057 106 I HN 0.152 nan 8.210 nan 0.000 0.413 107 R N 1.227 121.709 120.500 -0.031 0.000 2.073 107 R HA -0.200 4.138 4.340 -0.003 0.000 0.234 107 R C 2.416 178.679 176.300 -0.060 0.000 1.134 107 R CA 1.735 57.788 56.100 -0.078 0.000 0.952 107 R CB -0.338 29.882 30.300 -0.133 0.000 0.850 107 R HN 0.350 nan 8.270 nan 0.000 0.433 108 A N 0.305 123.091 122.820 -0.056 0.000 1.917 108 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 108 A C 2.333 179.935 177.584 0.031 0.000 1.182 108 A CA 1.954 53.989 52.037 -0.005 0.000 0.633 108 A CB -1.299 17.764 19.000 0.105 0.000 0.819 108 A HN 0.612 nan 8.150 nan 0.000 0.448 109 G N -1.303 107.521 108.800 0.041 0.000 2.471 109 G HA2 0.117 4.075 3.960 -0.003 0.000 0.219 109 G HA3 0.117 4.075 3.960 -0.003 0.000 0.219 109 G C 1.281 176.200 174.900 0.032 0.000 1.125 109 G CA 1.193 46.318 45.100 0.041 0.000 0.775 109 G HN 0.763 nan 8.290 nan 0.000 0.548 110 G N -0.175 108.634 108.800 0.015 0.000 2.796 110 G HA2 0.336 4.294 3.960 -0.003 0.000 0.210 110 G HA3 0.336 4.294 3.960 -0.003 0.000 0.210 110 G C 1.335 176.261 174.900 0.044 0.000 1.146 110 G CA 0.959 46.074 45.100 0.024 0.000 0.779 110 G HN 0.537 nan 8.290 nan 0.000 0.535 111 A N -0.200 122.632 122.820 0.020 0.000 2.423 111 A HA 0.526 4.844 4.320 -0.003 0.000 0.246 111 A C 1.763 179.362 177.584 0.025 0.000 1.278 111 A CA 0.958 53.009 52.037 0.023 0.000 0.903 111 A CB -0.353 18.640 19.000 -0.012 0.000 0.997 111 A HN 1.391 nan 8.150 nan 0.000 0.510 112 G N -1.143 107.676 108.800 0.033 0.000 2.143 112 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.248 112 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.248 112 G C 0.084 175.003 174.900 0.031 0.000 0.991 112 G CA 0.291 45.410 45.100 0.032 0.000 0.689 112 G HN 0.841 nan 8.290 nan 0.000 0.522 113 V N 1.879 121.813 119.914 0.034 0.000 2.350 113 V HA 0.363 4.482 4.120 -0.003 0.000 0.276 113 V C -0.129 176.009 176.094 0.073 0.000 1.028 113 V CA -0.679 61.651 62.300 0.050 0.000 0.860 113 V CB 1.674 33.525 31.823 0.046 0.000 0.990 113 V HN 0.167 nan 8.190 nan 0.000 0.453 114 P HA 0.143 nan 4.420 nan 0.000 0.221 114 P C 0.227 177.552 177.300 0.041 0.000 1.155 114 P CA 0.810 63.937 63.100 0.044 0.000 0.812 114 P CB 0.839 32.554 31.700 0.024 0.000 0.801 115 A N -0.950 121.900 122.820 0.051 0.000 2.610 115 A HA 0.689 5.007 4.320 -0.003 0.000 0.291 115 A C -1.485 176.125 177.584 0.044 0.000 1.086 115 A CA -0.623 51.391 52.037 -0.039 0.000 0.677 115 A CB 0.661 19.565 19.000 -0.159 0.000 1.278 115 A HN 0.123 nan 8.150 nan 0.000 0.414 116 F N -2.065 117.770 119.950 -0.191 0.000 2.741 116 F HA 0.817 5.342 4.527 -0.003 0.000 0.313 116 F C -1.865 173.773 175.800 -0.271 0.000 1.153 116 F CA -1.336 56.562 58.000 -0.170 0.000 0.931 116 F CB 0.730 39.684 39.000 -0.077 0.000 1.335 116 F HN 0.504 nan 8.300 nan 0.000 0.460 117 Y N 0.085 120.446 120.300 0.102 0.000 2.420 117 Y HA 0.688 5.236 4.550 -0.003 0.000 0.334 117 Y C 0.254 176.286 175.900 0.220 0.000 1.094 117 Y CA -0.613 57.515 58.100 0.047 0.000 1.126 117 Y CB 2.197 40.630 38.460 -0.044 0.000 1.217 117 Y HN 0.895 nan 8.280 nan 0.000 0.462 118 T N -0.292 114.534 114.554 0.454 0.000 2.932 118 T HA 0.254 4.602 4.350 -0.003 0.000 0.318 118 T C 0.384 175.376 174.700 0.486 0.000 1.265 118 T CA -0.193 62.201 62.100 0.490 0.000 1.036 118 T CB 0.862 69.952 68.868 0.371 0.000 1.209 118 T HN 0.660 nan 8.240 nan 0.000 0.484 119 S N 1.663 117.585 115.700 0.370 0.000 2.527 119 S HA 0.108 4.576 4.470 -0.003 0.000 0.222 119 S C 0.861 175.525 174.600 0.106 0.000 0.985 119 S CA 0.058 58.278 58.200 0.033 0.000 0.921 119 S CB -0.415 62.629 63.200 -0.259 0.000 0.772 119 S HN 0.754 nan 8.310 nan 0.000 0.529 120 T N 2.779 117.413 114.554 0.132 0.000 2.792 120 T HA 0.451 4.799 4.350 -0.003 0.000 0.286 120 T C 1.319 176.059 174.700 0.067 0.000 0.970 120 T CA 0.834 62.986 62.100 0.086 0.000 1.187 120 T CB 0.197 69.106 68.868 0.068 0.000 0.915 120 T HN 0.883 nan 8.240 nan 0.000 0.529 121 G N 2.791 111.615 108.800 0.041 0.000 2.175 121 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.244 121 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.244 121 G C 0.009 174.940 174.900 0.052 0.000 0.982 121 G CA -0.146 44.959 45.100 0.007 0.000 0.641 121 G HN 0.805 nan 8.290 nan 0.000 0.527 122 Y N 1.238 121.535 120.300 -0.006 0.000 2.511 122 Y HA 0.364 4.913 4.550 -0.003 0.000 0.332 122 Y C 1.488 177.381 175.900 -0.012 0.000 1.177 122 Y CA 1.131 59.228 58.100 -0.005 0.000 1.422 122 Y CB 0.835 39.287 38.460 -0.013 0.000 1.271 122 Y HN 1.415 nan 8.280 nan 0.000 0.550 123 G N 3.225 111.517 108.800 -0.847 0.000 2.153 123 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.252 123 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.252 123 G C 0.096 174.863 174.900 -0.223 0.000 0.994 123 G CA 0.632 45.381 45.100 -0.584 0.000 0.698 123 G HN 1.214 nan 8.290 nan 0.000 0.521 124 T N -3.448 111.020 114.554 -0.143 0.000 2.773 124 T HA 0.699 5.047 4.350 -0.003 0.000 0.278 124 T C 1.478 176.177 174.700 -0.002 0.000 1.011 124 T CA -0.228 61.857 62.100 -0.026 0.000 1.014 124 T CB 1.218 70.085 68.868 -0.001 0.000 1.293 124 T HN 0.232 nan 8.240 nan 0.000 0.554 125 L N 0.764 122.036 121.223 0.082 0.000 2.265 125 L HA -0.037 4.301 4.340 -0.003 0.000 0.215 125 L C 2.733 179.631 176.870 0.046 0.000 1.117 125 L CA 0.608 55.506 54.840 0.097 0.000 0.782 125 L CB -0.658 41.535 42.059 0.224 0.000 0.914 125 L HN 0.547 nan 8.230 nan 0.000 0.441 126 V N -0.325 119.588 119.914 -0.002 0.000 2.295 126 V HA -0.299 3.819 4.120 -0.003 0.000 0.246 126 V C 2.490 178.577 176.094 -0.011 0.000 1.049 126 V CA 1.971 64.253 62.300 -0.030 0.000 1.024 126 V CB -0.518 31.258 31.823 -0.078 0.000 0.648 126 V HN 0.544 nan 8.190 nan 0.000 0.447 127 Q N 0.137 119.931 119.800 -0.010 0.000 2.062 127 Q HA -0.183 4.155 4.340 -0.003 0.000 0.196 127 Q C 2.144 178.140 176.000 -0.006 0.000 0.967 127 Q CA 1.747 57.554 55.803 0.007 0.000 0.832 127 Q CB -0.062 28.676 28.738 -0.000 0.000 0.899 127 Q HN 0.731 nan 8.270 nan 0.000 0.442 128 E N -0.137 120.046 120.200 -0.029 0.000 2.274 128 E HA 0.090 4.438 4.350 -0.003 0.000 0.194 128 E C 0.778 177.377 176.600 -0.000 0.000 0.996 128 E CA 0.434 56.819 56.400 -0.024 0.000 0.840 128 E CB 0.096 29.772 29.700 -0.040 0.000 0.772 128 E HN 0.513 nan 8.360 nan 0.000 0.491 129 G N -0.530 108.276 108.800 0.011 0.000 2.757 129 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.638 129 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.638 129 G C 0.568 175.486 174.900 0.030 0.000 1.344 129 G CA -0.424 44.687 45.100 0.019 0.000 0.855 129 G HN 0.623 nan 8.290 nan 0.000 0.537 130 G N -1.879 106.938 108.800 0.028 0.000 2.157 130 G HA2 0.095 4.053 3.960 -0.003 0.000 0.239 130 G HA3 0.095 4.053 3.960 -0.003 0.000 0.239 130 G C 0.788 175.719 174.900 0.051 0.000 0.982 130 G CA 1.496 46.613 45.100 0.030 0.000 0.650 130 G HN 2.296 nan 8.290 nan 0.000 0.527 131 S N 1.708 117.457 115.700 0.081 0.000 2.510 131 S HA 0.531 4.999 4.470 -0.003 0.000 0.279 131 S C -2.023 172.623 174.600 0.076 0.000 1.284 131 S CA -0.842 57.442 58.200 0.141 0.000 1.059 131 S CB 0.781 64.101 63.200 0.199 0.000 0.901 131 S HN 0.168 nan 8.310 nan 0.000 0.491 132 P HA 0.160 nan 4.420 nan 0.000 0.265 132 P C 0.265 177.569 177.300 0.007 0.000 1.222 132 P CA 0.121 63.145 63.100 -0.126 0.000 0.767 132 P CB 0.276 31.734 31.700 -0.403 0.000 0.801 133 I N 2.058 122.611 120.570 -0.028 0.000 2.628 133 I HA 0.060 4.228 4.170 -0.003 0.000 0.255 133 I C 1.180 177.335 176.117 0.063 0.000 1.119 133 I CA 0.880 62.206 61.300 0.043 0.000 1.448 133 I CB 0.117 38.124 38.000 0.012 0.000 1.133 133 I HN 0.264 nan 8.210 nan 0.000 0.438 134 K N 0.043 120.401 120.400 -0.071 0.000 2.464 134 K HA 0.394 4.712 4.320 -0.003 0.000 0.253 134 K C -1.722 174.739 176.600 -0.232 0.000 0.933 134 K CA -0.571 55.673 56.287 -0.073 0.000 0.801 134 K CB 2.012 34.503 32.500 -0.016 0.000 1.271 134 K HN -0.246 nan 8.250 nan 0.000 0.430 135 Y N 1.314 121.571 120.300 -0.071 0.000 2.387 135 Y HA 0.310 4.858 4.550 -0.003 0.000 0.330 135 Y C 0.770 176.625 175.900 -0.074 0.000 1.133 135 Y CA -0.563 57.471 58.100 -0.110 0.000 1.152 135 Y CB 1.221 39.558 38.460 -0.206 0.000 1.215 135 Y HN 0.562 nan 8.280 nan 0.000 0.466 136 N N 1.151 119.928 118.700 0.127 0.000 2.408 136 N HA 0.111 4.849 4.740 -0.003 0.000 0.260 136 N C 0.657 176.184 175.510 0.029 0.000 1.242 136 N CA -0.200 52.883 53.050 0.054 0.000 0.959 136 N CB 0.765 39.273 38.487 0.035 0.000 1.201 136 N HN 0.569 nan 8.380 nan 0.000 0.511 137 K N 0.106 120.507 120.400 0.002 0.000 2.283 137 K HA -0.102 4.216 4.320 -0.003 0.000 0.202 137 K C 0.887 177.466 176.600 -0.036 0.000 1.048 137 K CA 1.041 57.315 56.287 -0.022 0.000 0.948 137 K CB 0.070 32.558 32.500 -0.020 0.000 0.742 137 K HN 0.571 nan 8.250 nan 0.000 0.458 138 D N -1.177 119.208 120.400 -0.024 0.000 2.328 138 D HA 0.016 4.654 4.640 -0.003 0.000 0.221 138 D C 1.074 177.349 176.300 -0.042 0.000 1.072 138 D CA 0.841 54.823 54.000 -0.030 0.000 0.850 138 D CB 0.615 41.404 40.800 -0.017 0.000 0.922 138 D HN 0.266 nan 8.370 nan 0.000 0.516 139 G N 0.930 109.697 108.800 -0.054 0.000 2.258 139 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.233 139 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.233 139 G C 0.477 175.379 174.900 0.003 0.000 1.006 139 G CA 0.377 45.424 45.100 -0.089 0.000 0.620 139 G HN 0.759 nan 8.290 nan 0.000 0.511 140 S N 0.348 116.073 115.700 0.041 0.000 2.624 140 S HA 0.708 5.176 4.470 -0.003 0.000 0.263 140 S C 0.413 175.092 174.600 0.132 0.000 1.287 140 S CA -0.530 57.714 58.200 0.073 0.000 0.990 140 S CB 1.276 64.495 63.200 0.033 0.000 0.950 140 S HN 0.663 nan 8.310 nan 0.000 0.561 141 I N 1.915 122.535 120.570 0.085 0.000 2.342 141 I HA 0.341 4.509 4.170 -0.003 0.000 0.291 141 I C 1.198 177.304 176.117 -0.019 0.000 1.010 141 I CA -0.588 60.716 61.300 0.008 0.000 1.308 141 I CB 1.220 39.180 38.000 -0.066 0.000 1.400 141 I HN 0.913 nan 8.210 nan 0.000 0.488 142 A N 7.505 130.302 122.820 -0.039 0.000 1.861 142 A HA 0.287 4.605 4.320 -0.003 0.000 0.212 142 A C 0.906 178.468 177.584 -0.036 0.000 1.199 142 A CA 0.945 52.967 52.037 -0.024 0.000 0.613 142 A CB 0.059 19.053 19.000 -0.011 0.000 0.846 142 A HN 0.630 nan 8.150 nan 0.000 0.446 143 I N -0.537 119.997 120.570 -0.060 0.000 2.465 143 I HA 0.588 4.756 4.170 -0.003 0.000 0.291 143 I C -0.144 175.935 176.117 -0.063 0.000 1.014 143 I CA -0.658 60.615 61.300 -0.045 0.000 1.093 143 I CB 2.035 40.019 38.000 -0.027 0.000 1.267 143 I HN 0.246 nan 8.210 nan 0.000 0.431 144 A N 3.847 126.644 122.820 -0.039 0.000 2.354 144 A HA 0.755 5.073 4.320 -0.003 0.000 0.321 144 A C -0.058 177.521 177.584 -0.008 0.000 1.125 144 A CA -0.574 51.445 52.037 -0.029 0.000 0.799 144 A CB 1.472 20.459 19.000 -0.021 0.000 1.293 144 A HN 0.753 nan 8.150 nan 0.000 0.452 145 S N 1.094 116.798 115.700 0.007 0.000 2.576 145 S HA 0.352 4.820 4.470 -0.003 0.000 0.276 145 S C -0.159 174.445 174.600 0.008 0.000 1.339 145 S CA -0.298 57.908 58.200 0.011 0.000 1.039 145 S CB 0.303 63.517 63.200 0.024 0.000 0.902 145 S HN 0.588 nan 8.310 nan 0.000 0.516 146 K N 2.287 122.688 120.400 0.003 0.000 2.154 146 K HA 0.408 4.726 4.320 -0.003 0.000 0.264 146 K C -2.482 174.120 176.600 0.003 0.000 1.008 146 K CA -1.886 54.403 56.287 0.002 0.000 0.937 146 K CB 0.149 32.648 32.500 -0.001 0.000 1.002 146 K HN 0.464 nan 8.250 nan 0.000 0.469 147 P HA 0.097 nan 4.420 nan 0.000 0.272 147 P C -0.806 176.500 177.300 0.010 0.000 1.230 147 P CA -0.231 62.875 63.100 0.010 0.000 0.788 147 P CB 0.589 32.298 31.700 0.014 0.000 0.949 148 R N 1.419 121.930 120.500 0.019 0.000 2.407 148 R HA 0.297 4.635 4.340 -0.003 0.000 0.303 148 R C 0.104 176.442 176.300 0.063 0.000 0.981 148 R CA -0.651 55.461 56.100 0.021 0.000 0.905 148 R CB 0.592 30.900 30.300 0.014 0.000 1.099 148 R HN 0.545 nan 8.270 nan 0.000 0.459 149 E N 1.319 121.557 120.200 0.063 0.000 2.415 149 E HA 0.086 4.434 4.350 -0.003 0.000 0.263 149 E C -0.269 176.452 176.600 0.203 0.000 0.995 149 E CA -0.012 56.457 56.400 0.114 0.000 0.915 149 E CB 0.891 30.655 29.700 0.106 0.000 0.951 149 E HN 0.129 nan 8.360 nan 0.000 0.449 150 V N 3.822 123.866 119.914 0.216 0.000 2.539 150 V HA 0.463 4.581 4.120 -0.003 0.000 0.292 150 V C 0.124 176.361 176.094 0.238 0.000 1.045 150 V CA -0.454 62.014 62.300 0.280 0.000 0.945 150 V CB 1.481 33.484 31.823 0.299 0.000 0.993 150 V HN 0.636 nan 8.190 nan 0.000 0.464 151 R N 2.418 123.050 120.500 0.220 0.000 2.626 151 R HA 0.405 4.743 4.340 -0.003 0.000 0.274 151 R C -1.002 175.217 176.300 -0.135 0.000 1.031 151 R CA -0.597 55.482 56.100 -0.035 0.000 0.898 151 R CB 1.929 32.092 30.300 -0.227 0.000 1.222 151 R HN 0.833 nan 8.270 nan 0.000 0.455 152 E N 3.880 123.874 120.200 -0.343 0.000 2.227 152 E HA 0.263 4.611 4.350 -0.003 0.000 0.282 152 E C -1.478 174.800 176.600 -0.538 0.000 1.015 152 E CA -0.369 55.797 56.400 -0.389 0.000 0.823 152 E CB 0.700 30.125 29.700 -0.459 0.000 1.081 152 E HN 0.356 nan 8.360 nan 0.000 0.396 153 F N 3.312 123.248 119.950 -0.023 0.000 2.518 153 F HA 0.278 4.803 4.527 -0.003 0.000 0.323 153 F C 0.205 176.013 175.800 0.013 0.000 1.129 153 F CA -0.966 56.978 58.000 -0.095 0.000 0.920 153 F CB 1.518 40.315 39.000 -0.340 0.000 1.160 153 F HN 0.498 nan 8.300 nan 0.000 0.440 154 N N 2.432 121.202 118.700 0.116 0.000 2.725 154 N HA -0.204 4.535 4.740 -0.003 0.000 0.251 154 N C 0.950 176.489 175.510 0.048 0.000 1.031 154 N CA 1.142 54.237 53.050 0.075 0.000 0.720 154 N CB -0.977 37.566 38.487 0.093 0.000 0.930 154 N HN 1.197 nan 8.380 nan 0.000 0.543 155 G N -0.654 108.135 108.800 -0.018 0.000 2.160 155 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.251 155 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.251 155 G C -0.231 174.612 174.900 -0.094 0.000 1.008 155 G CA 0.894 45.958 45.100 -0.060 0.000 0.724 155 G HN 0.734 nan 8.290 nan 0.000 0.514 156 Q N -0.610 119.130 119.800 -0.100 0.000 2.379 156 Q HA 0.466 4.804 4.340 -0.003 0.000 0.278 156 Q C -1.012 174.767 176.000 -0.368 0.000 1.068 156 Q CA -0.916 54.765 55.803 -0.203 0.000 0.816 156 Q CB 1.365 30.026 28.738 -0.128 0.000 1.387 156 Q HN 0.431 nan 8.270 nan 0.000 0.413 157 H N 2.616 121.373 119.070 -0.521 0.000 2.489 157 H HA 0.387 4.942 4.556 -0.003 0.000 0.322 157 H C -0.980 173.845 175.328 -0.839 0.000 1.091 157 H CA 0.267 55.921 56.048 -0.657 0.000 1.291 157 H CB 0.485 29.535 29.762 -1.186 0.000 1.436 157 H HN 0.398 nan 8.280 nan 0.000 0.480 158 F N 2.018 121.934 119.950 -0.057 0.000 2.603 158 F HA 0.410 4.936 4.527 -0.003 0.000 0.317 158 F C 0.451 176.414 175.800 0.270 0.000 1.066 158 F CA -1.091 56.988 58.000 0.132 0.000 0.941 158 F CB 1.654 40.802 39.000 0.247 0.000 1.291 158 F HN 0.350 nan 8.300 nan 0.000 0.472 159 I N 0.591 121.449 120.570 0.481 0.000 2.603 159 I HA 0.663 4.831 4.170 -0.003 0.000 0.300 159 I C -1.465 174.758 176.117 0.175 0.000 1.017 159 I CA -1.211 60.297 61.300 0.345 0.000 1.098 159 I CB 1.975 40.104 38.000 0.216 0.000 1.279 159 I HN 0.419 nan 8.210 nan 0.000 0.437 160 L N 4.627 125.825 121.223 -0.042 0.000 2.290 160 L HA 0.459 4.797 4.340 -0.003 0.000 0.284 160 L C -0.335 176.288 176.870 -0.412 0.000 1.078 160 L CA 0.603 55.142 54.840 -0.500 0.000 0.815 160 L CB 0.311 42.081 42.059 -0.482 0.000 1.162 160 L HN 0.601 nan 8.230 nan 0.000 0.435 161 E N 4.468 124.269 120.200 -0.665 0.000 2.212 161 E HA 0.385 4.733 4.350 -0.003 0.000 0.268 161 E C -0.962 175.288 176.600 -0.584 0.000 0.902 161 E CA -0.553 55.478 56.400 -0.615 0.000 0.779 161 E CB 1.874 31.120 29.700 -0.757 0.000 1.172 161 E HN 0.591 nan 8.360 nan 0.000 0.409 162 E N 0.633 120.667 120.200 -0.277 0.000 2.222 162 E HA 0.523 4.871 4.350 -0.003 0.000 0.272 162 E C -0.458 176.134 176.600 -0.014 0.000 0.982 162 E CA -0.843 55.479 56.400 -0.131 0.000 0.842 162 E CB 1.745 31.395 29.700 -0.083 0.000 1.144 162 E HN 0.528 nan 8.360 nan 0.000 0.397 163 A N 2.695 125.546 122.820 0.053 0.000 2.520 163 A HA 0.157 4.475 4.320 -0.003 0.000 0.235 163 A C -0.074 177.546 177.584 0.060 0.000 1.065 163 A CA 0.296 52.391 52.037 0.097 0.000 0.764 163 A CB 0.006 19.054 19.000 0.081 0.000 1.002 163 A HN 0.537 nan 8.150 nan 0.000 0.502 164 I N 1.666 122.277 120.570 0.069 0.000 2.378 164 I HA 0.448 4.616 4.170 -0.003 0.000 0.291 164 I C 0.406 176.551 176.117 0.047 0.000 0.992 164 I CA -0.156 61.174 61.300 0.051 0.000 1.154 164 I CB 1.457 39.490 38.000 0.055 0.000 1.315 164 I HN 0.758 nan 8.210 nan 0.000 0.448 165 R N 3.746 124.270 120.500 0.039 0.000 2.628 165 R HA 0.681 5.019 4.340 -0.003 0.000 0.288 165 R C -0.535 175.787 176.300 0.037 0.000 0.980 165 R CA -0.572 55.550 56.100 0.037 0.000 0.891 165 R CB 2.178 32.498 30.300 0.033 0.000 1.188 165 R HN 0.765 nan 8.270 nan 0.000 0.450 166 G N 0.760 109.584 108.800 0.039 0.000 2.434 166 G HA2 0.139 4.097 3.960 -0.003 0.000 0.330 166 G HA3 0.139 4.097 3.960 -0.003 0.000 0.330 166 G C -0.103 174.820 174.900 0.038 0.000 1.155 166 G CA -0.490 44.642 45.100 0.053 0.000 0.917 166 G HN 0.686 nan 8.290 nan 0.000 0.493 167 D N -0.400 120.046 120.400 0.076 0.000 2.149 167 D HA 0.023 4.661 4.640 -0.003 0.000 0.201 167 D C -0.053 176.169 176.300 -0.131 0.000 0.972 167 D CA 1.306 55.330 54.000 0.039 0.000 0.835 167 D CB 0.162 41.089 40.800 0.211 0.000 0.966 167 D HN 0.200 nan 8.370 nan 0.000 0.476 168 F N -0.561 119.408 119.950 0.031 0.000 2.599 168 F HA 0.565 5.090 4.527 -0.003 0.000 0.311 168 F C -0.453 175.360 175.800 0.021 0.000 1.076 168 F CA -1.256 56.762 58.000 0.029 0.000 0.937 168 F CB 1.995 41.003 39.000 0.014 0.000 1.282 168 F HN -0.299 nan 8.300 nan 0.000 0.460 169 A N 2.930 125.865 122.820 0.192 0.000 2.343 169 A HA 0.822 5.140 4.320 -0.003 0.000 0.308 169 A C -1.577 176.077 177.584 0.117 0.000 1.092 169 A CA -0.587 51.521 52.037 0.118 0.000 0.751 169 A CB 0.855 19.890 19.000 0.058 0.000 1.203 169 A HN 0.726 nan 8.150 nan 0.000 0.452 170 L N 3.283 124.561 121.223 0.092 0.000 2.276 170 L HA 0.581 4.919 4.340 -0.003 0.000 0.286 170 L C -0.876 176.041 176.870 0.078 0.000 1.024 170 L CA -0.736 54.146 54.840 0.070 0.000 0.826 170 L CB 1.300 43.382 42.059 0.038 0.000 1.211 170 L HN 0.415 nan 8.230 nan 0.000 0.422 171 V N 2.835 122.803 119.914 0.091 0.000 2.656 171 V HA 0.441 4.559 4.120 -0.003 0.000 0.307 171 V C -0.280 175.907 176.094 0.154 0.000 1.051 171 V CA -0.829 61.550 62.300 0.133 0.000 0.893 171 V CB 2.379 34.287 31.823 0.143 0.000 0.999 171 V HN 0.588 nan 8.190 nan 0.000 0.426 172 K N 3.396 123.916 120.400 0.200 0.000 2.206 172 K HA 0.886 5.204 4.320 -0.003 0.000 0.264 172 K C -0.645 176.114 176.600 0.264 0.000 0.967 172 K CA 0.003 56.415 56.287 0.208 0.000 0.844 172 K CB 1.660 34.279 32.500 0.198 0.000 1.099 172 K HN 0.959 nan 8.250 nan 0.000 0.441 173 A N 3.194 126.092 122.820 0.131 0.000 2.569 173 A HA 0.471 4.790 4.320 -0.003 0.000 0.290 173 A C -0.655 176.953 177.584 0.039 0.000 1.136 173 A CA -0.803 51.210 52.037 -0.039 0.000 0.710 173 A CB 0.242 18.984 19.000 -0.431 0.000 1.303 173 A HN 0.907 nan 8.150 nan 0.000 0.413 174 W N 1.072 122.256 121.300 -0.193 0.000 2.474 174 W HA 0.256 4.914 4.660 -0.003 0.000 0.319 174 W C 0.142 176.610 176.519 -0.084 0.000 1.165 174 W CA 1.313 58.584 57.345 -0.122 0.000 1.356 174 W CB -0.003 29.414 29.460 -0.071 0.000 1.172 174 W HN 0.544 nan 8.180 nan 0.000 0.478 175 K N -0.299 120.005 120.400 -0.159 0.000 2.385 175 K HA 0.636 4.954 4.320 -0.003 0.000 0.248 175 K C -1.219 175.391 176.600 0.015 0.000 0.955 175 K CA -0.746 55.425 56.287 -0.193 0.000 0.816 175 K CB 2.203 34.482 32.500 -0.370 0.000 1.250 175 K HN -0.113 nan 8.250 nan 0.000 0.434 176 A N 1.703 124.578 122.820 0.092 0.000 2.414 176 A HA 0.460 4.778 4.320 -0.003 0.000 0.306 176 A C -1.194 176.491 177.584 0.168 0.000 1.054 176 A CA -0.821 51.325 52.037 0.181 0.000 0.724 176 A CB 1.040 20.106 19.000 0.110 0.000 1.267 176 A HN 0.812 nan 8.150 nan 0.000 0.418 177 D N 0.343 120.880 120.400 0.228 0.000 2.423 177 D HA 0.147 4.785 4.640 -0.003 0.000 0.255 177 D C 0.677 177.069 176.300 0.154 0.000 1.174 177 D CA -0.345 53.663 54.000 0.013 0.000 1.008 177 D CB 0.551 41.290 40.800 -0.101 0.000 1.101 177 D HN 0.486 nan 8.370 nan 0.000 0.516 178 Q N -0.897 118.932 119.800 0.047 0.000 2.436 178 Q HA -0.015 4.324 4.340 -0.003 0.000 0.209 178 Q C 1.561 177.682 176.000 0.203 0.000 0.965 178 Q CA 0.731 56.541 55.803 0.013 0.000 0.910 178 Q CB -0.109 28.514 28.738 -0.191 0.000 0.980 178 Q HN 0.639 nan 8.270 nan 0.000 0.491 179 A N -0.689 122.244 122.820 0.189 0.000 2.067 179 A HA 0.167 4.485 4.320 -0.003 0.000 0.217 179 A C 1.527 179.254 177.584 0.239 0.000 1.156 179 A CA 1.177 53.328 52.037 0.190 0.000 0.683 179 A CB -0.064 19.001 19.000 0.110 0.000 0.808 179 A HN 0.504 nan 8.150 nan 0.000 0.455 180 G N -1.287 107.673 108.800 0.267 0.000 2.184 180 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.206 180 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.206 180 G C -0.086 174.866 174.900 0.087 0.000 0.995 180 G CA -0.046 45.121 45.100 0.113 0.000 0.651 180 G HN 0.420 nan 8.290 nan 0.000 0.511 181 N N 0.118 118.901 118.700 0.138 0.000 2.453 181 N HA 0.471 5.210 4.740 -0.003 0.000 0.253 181 N C -0.074 175.474 175.510 0.063 0.000 1.252 181 N CA 0.482 53.595 53.050 0.104 0.000 0.917 181 N CB 1.883 40.465 38.487 0.159 0.000 1.117 181 N HN 0.198 nan 8.380 nan 0.000 0.442 182 V N 0.094 119.930 119.914 -0.130 0.000 2.925 182 V HA 0.557 4.675 4.120 -0.003 0.000 0.311 182 V C 0.099 175.854 176.094 -0.565 0.000 1.104 182 V CA -0.706 61.422 62.300 -0.287 0.000 0.954 182 V CB 2.209 33.881 31.823 -0.252 0.000 1.022 182 V HN 0.925 nan 8.190 nan 0.000 0.427 183 T N -0.018 114.134 114.554 -0.670 0.000 2.887 183 T HA 0.852 5.200 4.350 -0.003 0.000 0.292 183 T C -1.178 173.280 174.700 -0.403 0.000 1.087 183 T CA -0.580 61.170 62.100 -0.583 0.000 1.009 183 T CB 1.956 70.379 68.868 -0.741 0.000 1.203 183 T HN 0.202 nan 8.240 nan 0.000 0.518 184 F N -0.305 119.910 119.950 0.441 0.000 2.577 184 F HA 0.720 5.245 4.527 -0.003 0.000 0.318 184 F C 0.368 176.309 175.800 0.235 0.000 1.065 184 F CA -1.237 56.937 58.000 0.290 0.000 0.929 184 F CB 2.211 41.284 39.000 0.122 0.000 1.237 184 F HN 0.591 nan 8.300 nan 0.000 0.468 185 R N 2.508 123.100 120.500 0.154 0.000 2.343 185 R HA 0.452 4.791 4.340 -0.003 0.000 0.320 185 R C -0.183 175.863 176.300 -0.423 0.000 0.956 185 R CA -0.262 55.656 56.100 -0.303 0.000 0.836 185 R CB 0.613 30.379 30.300 -0.889 0.000 1.151 185 R HN 0.798 nan 8.270 nan 0.000 0.450 186 K N 0.724 120.703 120.400 -0.702 0.000 1.867 186 K HA -0.285 4.033 4.320 -0.003 0.000 0.140 186 K C 0.625 176.672 176.600 -0.923 0.000 1.408 186 K CA 1.729 57.191 56.287 -1.376 0.000 0.461 186 K CB -1.471 30.507 32.500 -0.870 0.000 0.594 186 K HN 0.747 nan 8.250 nan 0.000 0.888 187 S N 0.483 115.851 115.700 -0.554 0.000 2.650 187 S HA 0.216 4.684 4.470 -0.003 0.000 0.219 187 S C 1.484 175.977 174.600 -0.178 0.000 0.960 187 S CA 0.601 58.636 58.200 -0.274 0.000 0.925 187 S CB 0.364 63.472 63.200 -0.153 0.000 0.775 187 S HN 0.605 nan 8.310 nan 0.000 0.525 188 A N 1.567 124.292 122.820 -0.158 0.000 2.239 188 A HA 0.159 4.477 4.320 -0.003 0.000 0.209 188 A C 2.156 179.738 177.584 -0.004 0.000 1.171 188 A CA 0.529 52.546 52.037 -0.033 0.000 0.768 188 A CB -0.532 18.458 19.000 -0.016 0.000 0.790 188 A HN 0.580 nan 8.150 nan 0.000 0.478 189 R N 0.660 121.080 120.500 -0.134 0.000 2.055 189 R HA -0.180 4.158 4.340 -0.003 0.000 0.228 189 R C 1.721 177.815 176.300 -0.342 0.000 1.143 189 R CA 1.691 57.559 56.100 -0.387 0.000 0.945 189 R CB -0.457 29.563 30.300 -0.468 0.000 0.841 189 R HN 0.708 nan 8.270 nan 0.000 0.429 190 N N -0.627 117.927 118.700 -0.243 0.000 1.109 190 N HA -0.354 4.384 4.740 -0.003 0.000 0.142 190 N C 0.899 176.294 175.510 -0.192 0.000 0.434 190 N CA 2.628 55.581 53.050 -0.162 0.000 0.976 190 N CB -1.468 37.067 38.487 0.080 0.000 1.494 190 N HN 0.234 nan 8.380 nan 0.000 0.474 191 F N 0.219 120.139 119.950 -0.050 0.000 2.789 191 F HA 0.280 4.805 4.527 -0.003 0.000 0.300 191 F C 2.043 177.794 175.800 -0.081 0.000 1.132 191 F CA -0.021 57.957 58.000 -0.036 0.000 1.404 191 F CB -0.205 38.814 39.000 0.031 0.000 1.114 191 F HN 0.265 nan 8.300 nan 0.000 0.584 192 N N 0.510 119.222 118.700 0.020 0.000 2.166 192 N HA -0.173 4.565 4.740 -0.003 0.000 0.186 192 N C 2.065 177.512 175.510 -0.104 0.000 1.019 192 N CA 1.033 54.086 53.050 0.004 0.000 0.856 192 N CB -0.291 38.247 38.487 0.085 0.000 0.993 192 N HN 0.348 nan 8.380 nan 0.000 0.426 193 L N 2.056 123.047 121.223 -0.386 0.000 1.973 193 L HA -0.045 4.293 4.340 -0.003 0.000 0.208 193 L C -0.756 176.005 176.870 -0.182 0.000 1.073 193 L CA 1.510 56.161 54.840 -0.316 0.000 0.746 193 L CB -1.196 40.591 42.059 -0.453 0.000 0.891 193 L HN 0.066 nan 8.230 nan 0.000 0.433 194 P HA -0.216 nan 4.420 nan 0.000 0.215 194 P C 1.845 179.093 177.300 -0.088 0.000 1.153 194 P CA 1.875 64.889 63.100 -0.143 0.000 0.853 194 P CB -0.172 31.454 31.700 -0.123 0.000 0.788 195 M N -1.060 118.535 119.600 -0.008 0.000 2.267 195 M HA -0.165 4.314 4.480 -0.003 0.000 0.263 195 M C 2.372 178.666 176.300 -0.011 0.000 1.063 195 M CA 1.308 56.624 55.300 0.028 0.000 1.090 195 M CB -1.037 31.614 32.600 0.085 0.000 1.392 195 M HN 0.028 nan 8.290 nan 0.000 0.422 196 C N 0.744 120.022 119.300 -0.038 0.000 2.437 196 C HA -0.101 4.357 4.460 -0.003 0.000 0.283 196 C C 2.224 177.131 174.990 -0.139 0.000 1.424 196 C CA 1.055 60.040 59.018 -0.055 0.000 1.782 196 C CB -0.881 26.857 27.740 -0.003 0.000 1.833 196 C HN 0.448 nan 8.230 nan 0.000 0.532 197 K N -0.380 119.891 120.400 -0.214 0.000 2.360 197 K HA 0.240 4.558 4.320 -0.003 0.000 0.196 197 K C 1.164 177.740 176.600 -0.041 0.000 1.049 197 K CA 0.611 56.753 56.287 -0.241 0.000 1.049 197 K CB 0.271 32.465 32.500 -0.511 0.000 0.881 197 K HN 0.277 nan 8.250 nan 0.000 0.542 198 A N 1.175 123.977 122.820 -0.030 0.000 2.545 198 A HA 0.565 4.883 4.320 -0.003 0.000 0.277 198 A C 0.076 177.675 177.584 0.024 0.000 1.301 198 A CA -0.272 51.770 52.037 0.009 0.000 0.935 198 A CB 0.244 19.250 19.000 0.010 0.000 1.093 198 A HN 0.172 nan 8.150 nan 0.000 0.519 199 A N -0.863 121.971 122.820 0.024 0.000 2.454 199 A HA 0.648 4.967 4.320 -0.003 0.000 0.302 199 A C 0.574 178.173 177.584 0.026 0.000 1.079 199 A CA -0.066 51.980 52.037 0.014 0.000 0.731 199 A CB 0.963 19.968 19.000 0.008 0.000 1.299 199 A HN 0.108 nan 8.150 nan 0.000 0.413 200 E N 0.681 120.859 120.200 -0.036 0.000 2.051 200 E HA -0.052 4.296 4.350 -0.003 0.000 0.192 200 E C 0.314 176.895 176.600 -0.033 0.000 0.991 200 E CA 2.277 58.644 56.400 -0.056 0.000 0.799 200 E CB 0.044 29.659 29.700 -0.143 0.000 0.748 200 E HN 0.604 nan 8.360 nan 0.000 0.449 201 T N 0.648 115.070 114.554 -0.221 0.000 2.809 201 T HA 0.421 4.769 4.350 -0.003 0.000 0.284 201 T C -0.820 173.867 174.700 -0.022 0.000 0.992 201 T CA -0.368 61.683 62.100 -0.081 0.000 0.957 201 T CB 1.451 69.998 68.868 -0.534 0.000 0.942 201 T HN 0.192 nan 8.240 nan 0.000 0.439 202 T N 0.265 114.833 114.554 0.023 0.000 2.771 202 T HA 0.676 5.024 4.350 -0.003 0.000 0.281 202 T C -0.349 174.354 174.700 0.005 0.000 0.982 202 T CA -0.719 61.338 62.100 -0.072 0.000 0.978 202 T CB 0.801 69.515 68.868 -0.255 0.000 0.930 202 T HN 0.291 nan 8.240 nan 0.000 0.447 203 V N 4.120 124.067 119.914 0.056 0.000 2.409 203 V HA 0.532 4.651 4.120 -0.003 0.000 0.291 203 V C -0.192 175.920 176.094 0.030 0.000 1.020 203 V CA -0.818 61.504 62.300 0.037 0.000 0.848 203 V CB 1.467 33.315 31.823 0.041 0.000 0.990 203 V HN 0.893 nan 8.190 nan 0.000 0.430 204 V N 5.082 125.005 119.914 0.015 0.000 2.459 204 V HA 0.505 4.623 4.120 -0.003 0.000 0.295 204 V C -0.040 176.082 176.094 0.046 0.000 1.029 204 V CA -0.659 61.662 62.300 0.035 0.000 0.874 204 V CB 1.896 33.727 31.823 0.013 0.000 0.985 204 V HN 1.055 nan 8.190 nan 0.000 0.438 205 E N 4.337 124.590 120.200 0.088 0.000 2.191 205 E HA 0.770 5.118 4.350 -0.003 0.000 0.274 205 E C -0.951 175.749 176.600 0.167 0.000 0.948 205 E CA -0.772 55.711 56.400 0.137 0.000 0.802 205 E CB 2.312 32.113 29.700 0.167 0.000 1.137 205 E HN 0.509 nan 8.360 nan 0.000 0.397 206 V N -0.122 119.903 119.914 0.185 0.000 2.962 206 V HA 0.354 4.472 4.120 -0.003 0.000 0.313 206 V C 0.474 176.677 176.094 0.181 0.000 1.099 206 V CA -0.796 61.583 62.300 0.131 0.000 0.971 206 V CB 1.737 33.600 31.823 0.066 0.000 1.028 206 V HN 0.882 nan 8.190 nan 0.000 0.430 207 E N 0.842 121.062 120.200 0.032 0.000 2.158 207 E HA 0.097 4.445 4.350 -0.003 0.000 0.191 207 E C 0.422 177.085 176.600 0.105 0.000 0.982 207 E CA 1.029 57.436 56.400 0.011 0.000 0.823 207 E CB 0.502 30.140 29.700 -0.103 0.000 0.766 207 E HN 0.831 nan 8.360 nan 0.000 0.468 208 E N 0.274 120.495 120.200 0.035 0.000 2.331 208 E HA 0.361 4.709 4.350 -0.003 0.000 0.275 208 E C -1.501 175.086 176.600 -0.022 0.000 0.895 208 E CA -0.431 55.965 56.400 -0.006 0.000 0.753 208 E CB 1.667 31.316 29.700 -0.084 0.000 1.216 208 E HN -0.070 nan 8.360 nan 0.000 0.434 209 I N 4.836 125.403 120.570 -0.006 0.000 2.355 209 I HA 0.288 4.456 4.170 -0.003 0.000 0.288 209 I C 0.204 176.272 176.117 -0.082 0.000 0.999 209 I CA -0.840 60.459 61.300 -0.002 0.000 1.163 209 I CB 1.323 39.361 38.000 0.063 0.000 1.316 209 I HN 0.342 nan 8.210 nan 0.000 0.454 210 V N 1.908 121.727 119.914 -0.159 0.000 3.267 210 V HA 0.564 4.683 4.120 -0.003 0.000 0.317 210 V C -0.211 175.741 176.094 -0.236 0.000 1.131 210 V CA -0.698 61.457 62.300 -0.241 0.000 1.031 210 V CB 1.782 33.362 31.823 -0.404 0.000 1.159 210 V HN 0.596 nan 8.190 nan 0.000 0.454 211 D N -0.210 120.045 120.400 -0.242 0.000 2.357 211 D HA 0.292 4.930 4.640 -0.003 0.000 0.242 211 D C 0.080 176.243 176.300 -0.227 0.000 1.153 211 D CA -0.188 53.695 54.000 -0.195 0.000 0.918 211 D CB 0.636 41.341 40.800 -0.158 0.000 1.181 211 D HN 0.611 nan 8.370 nan 0.000 0.435 212 I N 1.766 122.248 120.570 -0.147 0.000 2.618 212 I HA 0.216 4.384 4.170 -0.003 0.000 0.284 212 I C 1.684 177.733 176.117 -0.114 0.000 1.146 212 I CA 0.848 62.082 61.300 -0.110 0.000 1.425 212 I CB 0.588 38.556 38.000 -0.053 0.000 1.383 212 I HN 0.769 nan 8.210 nan 0.000 0.562 213 G N 3.446 112.182 108.800 -0.106 0.000 2.213 213 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.226 213 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.226 213 G C 1.011 175.835 174.900 -0.127 0.000 0.992 213 G CA 0.363 45.413 45.100 -0.083 0.000 0.632 213 G HN 0.557 nan 8.290 nan 0.000 0.511 214 S N 0.083 115.625 115.700 -0.264 0.000 2.382 214 S HA 0.211 4.679 4.470 -0.003 0.000 0.228 214 S C 0.822 175.267 174.600 -0.258 0.000 1.027 214 S CA 0.837 58.833 58.200 -0.339 0.000 0.991 214 S CB -0.145 62.716 63.200 -0.565 0.000 0.823 214 S HN 0.382 nan 8.310 nan 0.000 0.469 215 F N 1.731 121.632 119.950 -0.081 0.000 2.384 215 F HA 0.566 5.091 4.527 -0.003 0.000 0.338 215 F C 0.717 176.487 175.800 -0.049 0.000 1.103 215 F CA -2.048 55.903 58.000 -0.082 0.000 1.157 215 F CB 0.065 39.004 39.000 -0.101 0.000 1.167 215 F HN -0.028 nan 8.300 nan 0.000 0.529 216 A N 5.595 128.516 122.820 0.168 0.000 2.488 216 A HA 0.292 4.610 4.320 -0.003 0.000 0.249 216 A C -1.372 176.266 177.584 0.089 0.000 1.083 216 A CA -1.052 51.042 52.037 0.096 0.000 0.768 216 A CB -0.220 18.823 19.000 0.073 0.000 1.017 216 A HN 0.591 nan 8.150 nan 0.000 0.496 217 P HA -0.154 nan 4.420 nan 0.000 0.220 217 P C 0.622 177.946 177.300 0.040 0.000 1.148 217 P CA 1.264 64.398 63.100 0.057 0.000 0.803 217 P CB 0.264 31.991 31.700 0.045 0.000 0.782 218 E N -0.044 120.180 120.200 0.040 0.000 2.204 218 E HA -0.105 4.244 4.350 -0.003 0.000 0.194 218 E C 0.947 177.574 176.600 0.046 0.000 0.989 218 E CA 0.932 57.357 56.400 0.041 0.000 0.824 218 E CB -0.476 29.248 29.700 0.041 0.000 0.756 218 E HN 0.307 nan 8.360 nan 0.000 0.477 219 D N -0.179 120.237 120.400 0.026 0.000 2.388 219 D HA 0.117 4.755 4.640 -0.003 0.000 0.221 219 D C -0.181 176.000 176.300 -0.199 0.000 1.133 219 D CA -0.018 53.984 54.000 0.003 0.000 0.831 219 D CB 0.261 41.075 40.800 0.025 0.000 0.962 219 D HN 0.180 nan 8.370 nan 0.000 0.502 220 I N 1.021 121.496 120.570 -0.159 0.000 2.379 220 I HA 0.041 4.209 4.170 -0.003 0.000 0.290 220 I C 1.449 177.517 176.117 -0.082 0.000 1.063 220 I CA -0.144 60.986 61.300 -0.284 0.000 1.351 220 I CB 0.712 38.633 38.000 -0.131 0.000 1.410 220 I HN -0.018 nan 8.210 nan 0.000 0.505 221 H N 5.980 125.015 119.070 -0.058 0.000 2.372 221 H HA 0.187 4.741 4.556 -0.003 0.000 0.301 221 H C 0.112 175.531 175.328 0.152 0.000 1.065 221 H CA 0.431 56.539 56.048 0.101 0.000 1.364 221 H CB 0.531 30.467 29.762 0.290 0.000 1.406 221 H HN 0.333 nan 8.280 nan 0.000 0.521 222 I N 2.090 122.806 120.570 0.244 0.000 2.411 222 I HA 0.232 4.400 4.170 -0.003 0.000 0.284 222 I C -2.532 173.687 176.117 0.171 0.000 1.012 222 I CA -2.704 58.740 61.300 0.239 0.000 1.119 222 I CB 1.621 39.779 38.000 0.264 0.000 1.261 222 I HN -0.151 nan 8.210 nan 0.000 0.448 223 P HA 0.114 nan 4.420 nan 0.000 0.269 223 P C 0.802 178.158 177.300 0.093 0.000 1.209 223 P CA -0.343 62.827 63.100 0.117 0.000 0.776 223 P CB 0.582 32.327 31.700 0.076 0.000 0.876 224 K N 2.952 123.381 120.400 0.048 0.000 2.218 224 K HA -0.194 4.124 4.320 -0.003 0.000 0.205 224 K C 1.707 178.314 176.600 0.012 0.000 1.046 224 K CA 1.577 57.889 56.287 0.041 0.000 0.933 224 K CB -0.988 31.543 32.500 0.051 0.000 0.728 224 K HN 0.336 nan 8.250 nan 0.000 0.454 225 I N 0.655 121.177 120.570 -0.079 0.000 2.315 225 I HA -0.312 3.856 4.170 -0.003 0.000 0.251 225 I C 1.465 177.504 176.117 -0.130 0.000 1.125 225 I CA 1.454 62.657 61.300 -0.161 0.000 1.392 225 I CB 0.009 37.807 38.000 -0.335 0.000 1.065 225 I HN 0.128 nan 8.210 nan 0.000 0.424 226 Y N -0.079 120.236 120.300 0.025 0.000 2.475 226 Y HA 0.132 4.680 4.550 -0.003 0.000 0.289 226 Y C 0.916 176.681 175.900 -0.224 0.000 1.121 226 Y CA 0.018 58.081 58.100 -0.063 0.000 1.257 226 Y CB -0.338 38.099 38.460 -0.037 0.000 1.026 226 Y HN -0.162 nan 8.280 nan 0.000 0.555 227 V N 1.201 121.136 119.914 0.035 0.000 2.353 227 V HA 0.071 4.189 4.120 -0.003 0.000 0.264 227 V C 0.320 176.437 176.094 0.038 0.000 1.049 227 V CA -0.200 62.080 62.300 -0.034 0.000 0.896 227 V CB 0.364 32.181 31.823 -0.009 0.000 1.025 227 V HN 0.451 nan 8.190 nan 0.000 0.475 228 H N 3.426 122.509 119.070 0.022 0.000 2.418 228 H HA 0.295 4.849 4.556 -0.003 0.000 0.300 228 H C 0.639 175.985 175.328 0.030 0.000 1.041 228 H CA 0.140 56.198 56.048 0.018 0.000 1.364 228 H CB 0.534 30.305 29.762 0.017 0.000 1.439 228 H HN 0.417 nan 8.280 nan 0.000 0.540 229 R N 1.000 121.582 120.500 0.136 0.000 2.575 229 R HA 0.420 4.758 4.340 -0.003 0.000 0.293 229 R C -1.888 174.415 176.300 0.005 0.000 0.983 229 R CA -0.896 55.281 56.100 0.128 0.000 0.887 229 R CB 2.758 33.101 30.300 0.071 0.000 1.184 229 R HN -0.035 nan 8.270 nan 0.000 0.445 230 L N 2.814 124.017 121.223 -0.035 0.000 2.385 230 L HA 0.624 4.962 4.340 -0.003 0.000 0.273 230 L C -1.389 175.518 176.870 0.061 0.000 0.990 230 L CA -0.801 53.970 54.840 -0.114 0.000 0.821 230 L CB 2.142 43.929 42.059 -0.454 0.000 1.279 230 L HN 0.444 nan 8.230 nan 0.000 0.412 231 V N 4.937 124.904 119.914 0.089 0.000 2.789 231 V HA 0.518 4.636 4.120 -0.003 0.000 0.311 231 V C -0.796 175.392 176.094 0.156 0.000 1.073 231 V CA -0.822 61.570 62.300 0.153 0.000 0.921 231 V CB 2.103 33.986 31.823 0.101 0.000 1.009 231 V HN 0.868 nan 8.190 nan 0.000 0.426 232 K N 4.565 125.071 120.400 0.177 0.000 2.276 232 K HA 0.564 4.882 4.320 -0.003 0.000 0.285 232 K C 0.312 177.009 176.600 0.163 0.000 1.062 232 K CA 0.034 56.429 56.287 0.180 0.000 0.918 232 K CB 0.823 33.420 32.500 0.162 0.000 1.055 232 K HN 0.970 nan 8.250 nan 0.000 0.477 233 G N 2.896 111.838 108.800 0.235 0.000 2.365 233 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.249 233 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.249 233 G C 0.416 175.285 174.900 -0.052 0.000 1.288 233 G CA -0.291 44.834 45.100 0.042 0.000 0.887 233 G HN 0.946 nan 8.290 nan 0.000 0.524 234 E N 1.452 121.574 120.200 -0.130 0.000 2.046 234 E HA -0.029 4.319 4.350 -0.003 0.000 0.190 234 E C 0.876 177.405 176.600 -0.117 0.000 0.982 234 E CA 0.751 57.107 56.400 -0.073 0.000 0.800 234 E CB 0.104 29.774 29.700 -0.050 0.000 0.756 234 E HN 0.444 nan 8.360 nan 0.000 0.449 235 K N -0.304 119.935 120.400 -0.268 0.000 2.397 235 K HA 0.228 4.546 4.320 -0.003 0.000 0.253 235 K C -1.992 174.363 176.600 -0.408 0.000 0.932 235 K CA -0.563 55.605 56.287 -0.198 0.000 0.795 235 K CB 1.094 33.542 32.500 -0.088 0.000 1.159 235 K HN -0.086 nan 8.250 nan 0.000 0.424 236 Y N 2.345 122.700 120.300 0.091 0.000 2.363 236 Y HA 0.197 4.745 4.550 -0.003 0.000 0.325 236 Y C 0.322 176.277 175.900 0.092 0.000 0.984 236 Y CA -0.664 57.499 58.100 0.105 0.000 1.248 236 Y CB 2.002 40.522 38.460 0.100 0.000 1.116 236 Y HN 0.697 nan 8.280 nan 0.000 0.470 237 E N 2.165 122.509 120.200 0.239 0.000 2.481 237 E HA -0.025 4.323 4.350 -0.003 0.000 0.195 237 E C 0.145 176.798 176.600 0.088 0.000 1.047 237 E CA 0.080 56.552 56.400 0.120 0.000 0.867 237 E CB 0.186 29.912 29.700 0.043 0.000 0.858 237 E HN 0.435 nan 8.360 nan 0.000 0.513 238 K N 1.418 121.907 120.400 0.147 0.000 3.071 238 K HA -0.209 4.109 4.320 -0.003 0.000 0.262 238 K C -0.500 176.126 176.600 0.044 0.000 0.977 238 K CA 0.612 56.953 56.287 0.091 0.000 0.721 238 K CB -1.485 31.051 32.500 0.059 0.000 1.293 238 K HN 0.276 nan 8.250 nan 0.000 0.475 239 R N 0.210 120.735 120.500 0.043 0.000 2.491 239 R HA 0.305 4.643 4.340 -0.003 0.000 0.283 239 R C 0.764 177.073 176.300 0.014 0.000 1.072 239 R CA -0.008 56.069 56.100 -0.038 0.000 1.048 239 R CB 0.477 30.670 30.300 -0.179 0.000 0.983 239 R HN 0.168 nan 8.270 nan 0.000 0.450 240 I N 1.911 122.474 120.570 -0.012 0.000 2.389 240 I HA 0.063 4.231 4.170 -0.003 0.000 0.288 240 I C 1.376 177.494 176.117 0.002 0.000 0.999 240 I CA -0.211 61.094 61.300 0.007 0.000 1.129 240 I CB 1.961 39.959 38.000 -0.003 0.000 1.288 240 I HN 0.722 nan 8.210 nan 0.000 0.444 241 E N 5.997 126.212 120.200 0.025 0.000 2.028 241 E HA 0.036 4.385 4.350 -0.003 0.000 0.190 241 E C 0.410 177.016 176.600 0.010 0.000 0.984 241 E CA 0.965 57.379 56.400 0.023 0.000 0.800 241 E CB 0.477 30.203 29.700 0.043 0.000 0.758 241 E HN 0.464 nan 8.360 nan 0.000 0.448 242 R N 1.114 121.619 120.500 0.010 0.000 2.352 242 R HA 0.243 4.581 4.340 -0.003 0.000 0.304 242 R C -1.280 174.997 176.300 -0.038 0.000 1.104 242 R CA -0.651 55.442 56.100 -0.011 0.000 0.991 242 R CB 1.294 31.593 30.300 -0.000 0.000 1.140 242 R HN 0.103 nan 8.270 nan 0.000 0.540 243 L N 2.185 123.379 121.223 -0.049 0.000 2.418 243 L HA 0.201 4.539 4.340 -0.003 0.000 0.274 243 L C -0.611 176.182 176.870 -0.127 0.000 1.135 243 L CA 0.830 55.631 54.840 -0.066 0.000 0.870 243 L CB 1.087 43.117 42.059 -0.049 0.000 1.154 243 L HN 0.406 nan 8.230 nan 0.000 0.462 244 S N 3.885 119.474 115.700 -0.185 0.000 2.561 244 S HA 0.817 5.285 4.470 -0.003 0.000 0.303 244 S C -0.937 173.524 174.600 -0.233 0.000 1.110 244 S CA -0.602 57.371 58.200 -0.379 0.000 1.034 244 S CB 1.708 64.388 63.200 -0.868 0.000 1.010 244 S HN 0.425 nan 8.310 nan 0.000 0.482 245 V N 3.289 123.111 119.914 -0.153 0.000 3.007 245 V HA 0.662 4.780 4.120 -0.003 0.000 0.311 245 V C 0.015 176.137 176.094 0.045 0.000 1.120 245 V CA -1.173 61.118 62.300 -0.015 0.000 0.980 245 V CB 2.131 33.946 31.823 -0.015 0.000 1.033 245 V HN 0.923 nan 8.190 nan 0.000 0.429 265 R N 1.223 121.602 120.500 -0.201 0.000 2.115 265 R HA 0.093 4.431 4.340 -0.003 0.000 0.230 265 R C 2.156 178.276 176.300 -0.301 0.000 1.111 265 R CA 1.435 57.367 56.100 -0.280 0.000 0.976 265 R CB -0.025 30.035 30.300 -0.399 0.000 0.870 265 R HN 0.218 nan 8.270 nan 0.000 0.445 266 I N 0.332 120.746 120.570 -0.259 0.000 2.353 266 I HA -0.233 3.935 4.170 -0.003 0.000 0.248 266 I C 1.866 177.833 176.117 -0.250 0.000 1.119 266 I CA 1.093 62.260 61.300 -0.222 0.000 1.417 266 I CB -0.117 37.788 38.000 -0.159 0.000 1.078 266 I HN 0.184 nan 8.210 nan 0.000 0.421 267 I N 0.705 121.082 120.570 -0.321 0.000 2.439 267 I HA -0.209 3.959 4.170 -0.003 0.000 0.251 267 I C 2.294 178.074 176.117 -0.561 0.000 1.139 267 I CA 1.266 62.296 61.300 -0.450 0.000 1.438 267 I CB -0.294 37.337 38.000 -0.614 0.000 1.085 267 I HN 0.058 nan 8.210 nan 0.000 0.427 268 K N 0.238 120.330 120.400 -0.514 0.000 2.288 268 K HA -0.130 4.188 4.320 -0.003 0.000 0.201 268 K C 2.178 178.656 176.600 -0.204 0.000 1.048 268 K CA 0.717 56.802 56.287 -0.338 0.000 0.956 268 K CB 0.007 32.389 32.500 -0.197 0.000 0.746 268 K HN 0.054 nan 8.250 nan 0.000 0.461 269 R N 1.085 121.460 120.500 -0.208 0.000 2.090 269 R HA 0.104 4.442 4.340 -0.003 0.000 0.219 269 R C 1.889 178.071 176.300 -0.198 0.000 1.100 269 R CA 1.338 57.344 56.100 -0.157 0.000 0.991 269 R CB -0.527 29.695 30.300 -0.130 0.000 0.893 269 R HN 0.085 nan 8.270 nan 0.000 0.443 270 A N 0.715 123.387 122.820 -0.247 0.000 1.902 270 A HA -0.022 4.296 4.320 -0.003 0.000 0.217 270 A C 2.335 179.617 177.584 -0.502 0.000 1.181 270 A CA 1.724 53.579 52.037 -0.303 0.000 0.623 270 A CB -1.081 17.761 19.000 -0.263 0.000 0.818 270 A HN 0.459 nan 8.150 nan 0.000 0.443 271 A N -0.320 122.215 122.820 -0.475 0.000 2.076 271 A HA -0.021 4.297 4.320 -0.003 0.000 0.220 271 A C 1.962 179.288 177.584 -0.429 0.000 1.160 271 A CA 1.361 53.061 52.037 -0.562 0.000 0.653 271 A CB -0.590 18.347 19.000 -0.105 0.000 0.801 271 A HN 0.502 nan 8.150 nan 0.000 0.455 272 L N -0.509 120.556 121.223 -0.264 0.000 2.465 272 L HA -0.061 4.278 4.340 -0.003 0.000 0.224 272 L C 1.937 178.717 176.870 -0.150 0.000 1.145 272 L CA 0.412 55.169 54.840 -0.139 0.000 0.834 272 L CB -0.356 41.651 42.059 -0.086 0.000 0.944 272 L HN 0.331 nan 8.230 nan 0.000 0.451 273 E N 0.173 120.206 120.200 -0.279 0.000 2.358 273 E HA -0.022 4.326 4.350 -0.003 0.000 0.195 273 E C 0.254 176.815 176.600 -0.064 0.000 1.010 273 E CA 0.297 56.586 56.400 -0.186 0.000 0.856 273 E CB 0.057 29.626 29.700 -0.219 0.000 0.795 273 E HN 0.209 nan 8.360 nan 0.000 0.504 274 F N 2.033 121.974 119.950 -0.014 0.000 2.529 274 F HA 0.106 4.631 4.527 -0.003 0.000 0.365 274 F C 1.140 176.923 175.800 -0.028 0.000 1.102 274 F CA -0.176 57.810 58.000 -0.024 0.000 1.271 274 F CB 0.254 39.235 39.000 -0.031 0.000 1.120 274 F HN -0.223 nan 8.300 nan 0.000 0.579 275 E N 0.347 120.648 120.200 0.168 0.000 2.249 275 E HA 0.216 4.564 4.350 -0.003 0.000 0.263 275 E C -1.340 175.262 176.600 0.004 0.000 0.950 275 E CA -1.129 55.311 56.400 0.067 0.000 0.827 275 E CB 1.425 31.152 29.700 0.046 0.000 1.220 275 E HN 0.429 nan 8.360 nan 0.000 0.411 276 D N -0.543 119.846 120.400 -0.020 0.000 2.425 276 D HA 0.241 4.879 4.640 -0.003 0.000 0.247 276 D C 0.773 177.020 176.300 -0.089 0.000 1.147 276 D CA 1.620 55.579 54.000 -0.067 0.000 0.879 276 D CB 0.474 41.246 40.800 -0.047 0.000 1.179 276 D HN 0.603 nan 8.370 nan 0.000 0.456 277 G N 3.309 112.012 108.800 -0.162 0.000 2.162 277 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.260 277 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.260 277 G C 0.469 175.225 174.900 -0.239 0.000 0.976 277 G CA 0.387 45.388 45.100 -0.165 0.000 0.655 277 G HN 0.592 nan 8.290 nan 0.000 0.533 278 M N 0.433 119.901 119.600 -0.219 0.000 2.233 278 M HA 0.593 5.071 4.480 -0.003 0.000 0.350 278 M C -0.404 175.728 176.300 -0.280 0.000 1.176 278 M CA -0.451 54.756 55.300 -0.155 0.000 1.150 278 M CB 0.392 32.973 32.600 -0.033 0.000 1.530 278 M HN 0.100 nan 8.290 nan 0.000 0.459 279 Y N 3.484 123.819 120.300 0.058 0.000 2.385 279 Y HA 0.600 5.148 4.550 -0.003 0.000 0.341 279 Y C 0.078 175.997 175.900 0.032 0.000 0.965 279 Y CA -0.531 57.598 58.100 0.049 0.000 1.180 279 Y CB 1.034 39.516 38.460 0.037 0.000 1.139 279 Y HN 0.719 nan 8.280 nan 0.000 0.502 280 A N 3.767 126.658 122.820 0.120 0.000 2.386 280 A HA 0.545 4.863 4.320 -0.003 0.000 0.311 280 A C -1.012 176.623 177.584 0.085 0.000 1.068 280 A CA -0.885 51.214 52.037 0.104 0.000 0.743 280 A CB 1.275 20.330 19.000 0.092 0.000 1.258 280 A HN 0.676 nan 8.150 nan 0.000 0.429 281 N N 2.154 120.913 118.700 0.098 0.000 2.372 281 N HA 0.509 5.247 4.740 -0.003 0.000 0.291 281 N C -1.588 173.974 175.510 0.087 0.000 1.024 281 N CA -0.294 52.797 53.050 0.068 0.000 0.873 281 N CB 1.109 39.623 38.487 0.046 0.000 1.206 281 N HN 0.603 nan 8.380 nan 0.000 0.486 282 L N 2.646 123.912 121.223 0.071 0.000 2.280 282 L HA 0.458 4.796 4.340 -0.003 0.000 0.287 282 L C 1.319 178.228 176.870 0.065 0.000 1.023 282 L CA -0.880 54.010 54.840 0.084 0.000 0.819 282 L CB 1.473 43.587 42.059 0.091 0.000 1.212 282 L HN 0.527 nan 8.230 nan 0.000 0.420 283 G N 3.425 112.264 108.800 0.065 0.000 2.621 283 G HA2 0.455 4.413 3.960 -0.003 0.000 0.271 283 G HA3 0.455 4.413 3.960 -0.003 0.000 0.271 283 G C 0.044 174.974 174.900 0.051 0.000 1.236 283 G CA -0.719 44.414 45.100 0.056 0.000 0.958 283 G HN 0.454 nan 8.290 nan 0.000 0.512 284 I N 0.834 121.417 120.570 0.022 0.000 2.634 284 I HA 0.398 4.566 4.170 -0.003 0.000 0.284 284 I C 1.261 177.401 176.117 0.038 0.000 1.124 284 I CA 1.479 62.786 61.300 0.012 0.000 1.417 284 I CB 0.689 38.628 38.000 -0.103 0.000 1.396 284 I HN 0.959 nan 8.210 nan 0.000 0.571 285 G N 5.016 113.852 108.800 0.062 0.000 2.715 285 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.221 285 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.221 285 G C 0.488 175.429 174.900 0.068 0.000 1.204 285 G CA -0.046 45.094 45.100 0.066 0.000 1.063 285 G HN 0.497 nan 8.290 nan 0.000 0.586 286 I N 2.694 123.293 120.570 0.048 0.000 2.226 286 I HA -0.049 4.119 4.170 -0.003 0.000 0.245 286 I C -0.053 176.086 176.117 0.036 0.000 1.100 286 I CA 1.934 63.254 61.300 0.033 0.000 1.374 286 I CB -0.912 37.090 38.000 0.002 0.000 1.057 286 I HN 0.303 nan 8.210 nan 0.000 0.413 287 P HA -0.182 nan 4.420 nan 0.000 0.216 287 P C 1.893 179.242 177.300 0.081 0.000 1.150 287 P CA 1.412 64.542 63.100 0.050 0.000 0.843 287 P CB -0.070 31.666 31.700 0.059 0.000 0.787 288 L N -1.962 119.319 121.223 0.096 0.000 2.129 288 L HA -0.212 4.126 4.340 -0.003 0.000 0.212 288 L C 2.111 179.046 176.870 0.109 0.000 1.087 288 L CA 1.203 56.114 54.840 0.119 0.000 0.757 288 L CB -1.014 41.146 42.059 0.167 0.000 0.896 288 L HN -0.004 nan 8.230 nan 0.000 0.434 289 L N -0.263 121.042 121.223 0.137 0.000 2.275 289 L HA -0.103 4.235 4.340 -0.003 0.000 0.215 289 L C 2.586 179.572 176.870 0.193 0.000 1.119 289 L CA 1.420 56.355 54.840 0.158 0.000 0.790 289 L CB -0.863 41.320 42.059 0.206 0.000 0.919 289 L HN 0.153 nan 8.230 nan 0.000 0.443 290 A N -0.870 122.048 122.820 0.163 0.000 2.248 290 A HA -0.115 4.203 4.320 -0.003 0.000 0.210 290 A C 2.423 180.173 177.584 0.276 0.000 1.174 290 A CA 1.198 53.398 52.037 0.271 0.000 0.750 290 A CB -0.664 18.480 19.000 0.240 0.000 0.780 290 A HN 0.489 nan 8.150 nan 0.000 0.478 291 S N 0.113 115.863 115.700 0.083 0.000 2.489 291 S HA -0.065 4.403 4.470 -0.003 0.000 0.228 291 S C 1.264 175.806 174.600 -0.097 0.000 0.995 291 S CA 0.876 59.051 58.200 -0.041 0.000 0.934 291 S CB -0.470 62.658 63.200 -0.119 0.000 0.771 291 S HN 0.641 nan 8.310 nan 0.000 0.522 292 N N 0.287 118.926 118.700 -0.102 0.000 2.412 292 N HA 0.151 4.889 4.740 -0.003 0.000 0.184 292 N C -0.522 174.767 175.510 -0.368 0.000 1.101 292 N CA 0.463 53.353 53.050 -0.266 0.000 0.881 292 N CB 0.005 38.255 38.487 -0.394 0.000 0.969 292 N HN 0.496 nan 8.380 nan 0.000 0.459 293 F N 1.095 121.040 119.950 -0.008 0.000 2.963 293 F HA 0.427 4.952 4.527 -0.003 0.000 0.321 293 F C 0.365 176.218 175.800 0.089 0.000 1.234 293 F CA -0.491 57.533 58.000 0.039 0.000 1.296 293 F CB 0.207 39.236 39.000 0.048 0.000 0.981 293 F HN -0.226 nan 8.300 nan 0.000 0.507 294 I N 0.442 121.078 120.570 0.111 0.000 2.396 294 I HA 0.050 4.218 4.170 -0.003 0.000 0.289 294 I C 0.959 177.095 176.117 0.032 0.000 1.056 294 I CA -0.306 61.024 61.300 0.050 0.000 1.365 294 I CB 0.914 38.866 38.000 -0.079 0.000 1.407 294 I HN 0.088 nan 8.210 nan 0.000 0.509 295 S N 7.767 123.504 115.700 0.062 0.000 2.549 295 S HA 0.128 4.596 4.470 -0.003 0.000 0.286 295 S C -1.322 173.271 174.600 -0.011 0.000 1.314 295 S CA -0.985 57.235 58.200 0.034 0.000 1.062 295 S CB 0.863 64.092 63.200 0.048 0.000 0.865 295 S HN 0.399 nan 8.310 nan 0.000 0.498 296 P HA -0.031 nan 4.420 nan 0.000 0.217 296 P C 0.847 178.129 177.300 -0.030 0.000 1.150 296 P CA 0.905 63.988 63.100 -0.029 0.000 0.832 296 P CB 0.049 31.735 31.700 -0.023 0.000 0.787 297 N N -1.123 117.565 118.700 -0.019 0.000 2.331 297 N HA -0.030 4.708 4.740 -0.003 0.000 0.180 297 N C 0.897 176.388 175.510 -0.032 0.000 1.019 297 N CA 0.586 53.624 53.050 -0.020 0.000 0.881 297 N CB -0.292 38.189 38.487 -0.009 0.000 0.972 297 N HN 0.271 nan 8.380 nan 0.000 0.435 298 M N 0.420 119.998 119.600 -0.036 0.000 2.367 298 M HA 0.166 4.645 4.480 -0.003 0.000 0.339 298 M C -0.817 175.414 176.300 -0.114 0.000 1.177 298 M CA -0.127 55.139 55.300 -0.057 0.000 1.068 298 M CB 1.269 33.854 32.600 -0.024 0.000 1.602 298 M HN -0.215 nan 8.290 nan 0.000 0.457 299 T N 3.841 118.296 114.554 -0.164 0.000 2.788 299 T HA 0.539 4.887 4.350 -0.003 0.000 0.296 299 T C -0.953 173.487 174.700 -0.433 0.000 1.009 299 T CA -0.510 61.418 62.100 -0.286 0.000 0.949 299 T CB 0.524 69.233 68.868 -0.264 0.000 0.946 299 T HN 0.443 nan 8.240 nan 0.000 0.453 300 V N 4.706 124.318 119.914 -0.505 0.000 2.540 300 V HA 0.392 4.510 4.120 -0.003 0.000 0.302 300 V C -0.457 175.259 176.094 -0.631 0.000 1.035 300 V CA -1.050 60.908 62.300 -0.570 0.000 0.873 300 V CB 1.614 33.072 31.823 -0.608 0.000 0.992 300 V HN 0.798 nan 8.190 nan 0.000 0.428 301 H N 5.263 124.126 119.070 -0.345 0.000 2.597 301 H HA 0.491 5.045 4.556 -0.003 0.000 0.303 301 H C -0.652 174.600 175.328 -0.126 0.000 1.057 301 H CA -0.320 55.597 56.048 -0.219 0.000 1.261 301 H CB 1.561 31.174 29.762 -0.249 0.000 1.397 301 H HN 0.431 nan 8.280 nan 0.000 0.461 302 L N 3.249 124.459 121.223 -0.021 0.000 2.272 302 L HA 0.219 4.557 4.340 -0.003 0.000 0.289 302 L C 0.589 177.470 176.870 0.019 0.000 1.032 302 L CA -0.428 54.385 54.840 -0.044 0.000 0.810 302 L CB 1.393 43.386 42.059 -0.110 0.000 1.205 302 L HN 0.390 nan 8.230 nan 0.000 0.422 303 Q N 2.402 122.226 119.800 0.041 0.000 2.257 303 Q HA 0.323 4.661 4.340 -0.003 0.000 0.255 303 Q C -1.082 174.904 176.000 -0.023 0.000 0.920 303 Q CA -0.097 55.727 55.803 0.036 0.000 0.927 303 Q CB 2.114 30.884 28.738 0.054 0.000 1.229 303 Q HN 0.572 nan 8.270 nan 0.000 0.433 304 S N 2.119 117.774 115.700 -0.075 0.000 2.449 304 S HA 0.130 4.598 4.470 -0.003 0.000 0.310 304 S C 0.894 175.359 174.600 -0.226 0.000 1.096 304 S CA -0.500 57.621 58.200 -0.132 0.000 1.095 304 S CB 0.842 63.955 63.200 -0.144 0.000 1.007 304 S HN 0.699 nan 8.310 nan 0.000 0.474 305 E N 3.766 123.819 120.200 -0.246 0.000 2.204 305 E HA -0.206 4.142 4.350 -0.003 0.000 0.195 305 E C 1.052 177.386 176.600 -0.443 0.000 0.990 305 E CA 1.263 57.431 56.400 -0.386 0.000 0.821 305 E CB -0.407 29.143 29.700 -0.250 0.000 0.750 305 E HN 0.726 nan 8.360 nan 0.000 0.477 306 N N 1.176 119.506 118.700 -0.617 0.000 2.571 306 N HA -0.039 4.699 4.740 -0.003 0.000 0.189 306 N C 0.875 176.072 175.510 -0.522 0.000 1.154 306 N CA 1.069 53.625 53.050 -0.824 0.000 0.907 306 N CB 0.536 38.164 38.487 -1.432 0.000 0.977 306 N HN 0.358 nan 8.380 nan 0.000 0.449 307 G N 0.240 108.731 108.800 -0.515 0.000 2.462 307 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.124 307 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.124 307 G C -0.741 173.451 174.900 -1.180 0.000 1.062 307 G CA -0.468 44.154 45.100 -0.798 0.000 0.764 307 G HN 0.279 nan 8.290 nan 0.000 0.485 308 I N 0.003 120.057 120.570 -0.860 0.000 2.582 308 I HA 0.597 4.765 4.170 -0.003 0.000 0.292 308 I C -0.734 175.214 176.117 -0.282 0.000 1.066 308 I CA -1.270 59.660 61.300 -0.617 0.000 1.053 308 I CB 2.132 39.965 38.000 -0.279 0.000 1.241 308 I HN 0.080 nan 8.210 nan 0.000 0.421 309 L N 5.422 126.573 121.223 -0.120 0.000 2.325 309 L HA 0.824 5.162 4.340 -0.003 0.000 0.281 309 L C 0.351 177.193 176.870 -0.046 0.000 1.004 309 L CA 0.197 55.074 54.840 0.061 0.000 0.823 309 L CB 1.372 43.549 42.059 0.197 0.000 1.236 309 L HN 0.829 nan 8.230 nan 0.000 0.415 310 G N 4.624 113.418 108.800 -0.011 0.000 2.237 310 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.153 310 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.153 310 G C -0.234 174.624 174.900 -0.070 0.000 1.039 310 G CA -0.309 44.779 45.100 -0.020 0.000 0.719 310 G HN 0.590 nan 8.290 nan 0.000 0.491 311 L N 0.881 122.062 121.223 -0.070 0.000 2.513 311 L HA 0.439 4.777 4.340 -0.003 0.000 0.272 311 L C 1.529 178.351 176.870 -0.080 0.000 1.187 311 L CA 0.764 55.562 54.840 -0.070 0.000 0.895 311 L CB 0.586 42.609 42.059 -0.060 0.000 1.147 311 L HN 0.367 nan 8.230 nan 0.000 0.483 312 G N 4.477 113.235 108.800 -0.069 0.000 2.583 312 G HA2 0.563 4.521 3.960 -0.003 0.000 0.280 312 G HA3 0.563 4.521 3.960 -0.003 0.000 0.280 312 G C -2.641 172.196 174.900 -0.105 0.000 1.376 312 G CA -0.865 44.187 45.100 -0.080 0.000 1.043 312 G HN 0.394 nan 8.290 nan 0.000 0.538 313 P HA 0.203 nan 4.420 nan 0.000 0.277 313 P C -0.939 176.301 177.300 -0.101 0.000 1.271 313 P CA -0.568 62.419 63.100 -0.187 0.000 0.795 313 P CB 0.480 32.089 31.700 -0.153 0.000 1.101 314 Y N -0.058 120.238 120.300 -0.006 0.000 2.578 314 Y HA 0.098 4.646 4.550 -0.003 0.000 0.339 314 Y C -1.277 174.618 175.900 -0.007 0.000 1.231 314 Y CA -1.721 56.380 58.100 0.002 0.000 1.461 314 Y CB -1.383 37.083 38.460 0.008 0.000 1.323 314 Y HN 0.309 nan 8.280 nan 0.000 0.590 315 P HA 0.162 nan 4.420 nan 0.000 0.276 315 P C -0.403 176.935 177.300 0.064 0.000 1.252 315 P CA -0.292 62.858 63.100 0.084 0.000 0.802 315 P CB 1.125 32.863 31.700 0.063 0.000 1.035 316 L N 0.499 121.744 121.223 0.037 0.000 2.479 316 L HA 0.102 4.440 4.340 -0.003 0.000 0.248 316 L C 2.407 179.288 176.870 0.018 0.000 1.205 316 L CA -0.242 54.613 54.840 0.025 0.000 0.817 316 L CB -0.210 41.859 42.059 0.016 0.000 1.162 316 L HN 0.368 nan 8.230 nan 0.000 0.486 317 Q N 1.433 121.240 119.800 0.011 0.000 2.061 317 Q HA -0.236 4.103 4.340 -0.003 0.000 0.204 317 Q C 1.687 177.691 176.000 0.007 0.000 0.984 317 Q CA 2.399 58.206 55.803 0.007 0.000 0.846 317 Q CB -0.222 28.518 28.738 0.004 0.000 0.902 317 Q HN 0.732 nan 8.270 nan 0.000 0.421 318 N N -0.325 118.379 118.700 0.008 0.000 2.396 318 N HA -0.151 4.587 4.740 -0.003 0.000 0.180 318 N C 0.994 176.509 175.510 0.008 0.000 1.028 318 N CA 1.265 54.319 53.050 0.008 0.000 0.893 318 N CB -0.185 38.307 38.487 0.008 0.000 0.967 318 N HN 0.466 nan 8.380 nan 0.000 0.440 319 E N 0.292 120.499 120.200 0.011 0.000 2.371 319 E HA 0.077 4.425 4.350 -0.003 0.000 0.194 319 E C -0.055 176.552 176.600 0.011 0.000 1.012 319 E CA -0.113 56.295 56.400 0.013 0.000 0.860 319 E CB 0.447 30.158 29.700 0.019 0.000 0.811 319 E HN 0.081 nan 8.360 nan 0.000 0.502 320 V N 2.629 122.549 119.914 0.010 0.000 2.617 320 V HA -0.068 4.051 4.120 -0.003 0.000 0.304 320 V C 0.019 176.112 176.094 -0.002 0.000 1.040 320 V CA 0.728 63.033 62.300 0.008 0.000 1.149 320 V CB 0.475 32.300 31.823 0.003 0.000 0.914 320 V HN 0.120 nan 8.190 nan 0.000 0.487 321 D N 3.198 123.594 120.400 -0.005 0.000 2.936 321 D HA 0.546 5.184 4.640 -0.003 0.000 0.238 321 D C 0.427 176.712 176.300 -0.025 0.000 1.248 321 D CA -0.035 53.949 54.000 -0.027 0.000 0.903 321 D CB 2.234 43.007 40.800 -0.045 0.000 1.544 321 D HN 0.447 nan 8.370 nan 0.000 0.543 322 A N 2.957 125.759 122.820 -0.029 0.000 2.066 322 A HA -0.076 4.242 4.320 -0.003 0.000 0.218 322 A C 1.209 178.777 177.584 -0.026 0.000 1.157 322 A CA 0.980 53.011 52.037 -0.011 0.000 0.670 322 A CB 0.023 19.025 19.000 0.005 0.000 0.804 322 A HN 0.498 nan 8.150 nan 0.000 0.453 323 D N -1.206 119.144 120.400 -0.084 0.000 2.336 323 D HA 0.166 4.804 4.640 -0.003 0.000 0.229 323 D C -0.381 175.836 176.300 -0.139 0.000 1.061 323 D CA 0.427 54.346 54.000 -0.134 0.000 0.875 323 D CB 0.354 41.004 40.800 -0.249 0.000 0.904 323 D HN 0.278 nan 8.370 nan 0.000 0.525 324 L N 1.630 122.811 121.223 -0.070 0.000 2.427 324 L HA 0.399 4.737 4.340 -0.003 0.000 0.264 324 L C -0.920 175.966 176.870 0.027 0.000 0.989 324 L CA -0.762 54.061 54.840 -0.028 0.000 0.865 324 L CB 0.732 42.788 42.059 -0.006 0.000 1.209 324 L HN -0.064 nan 8.230 nan 0.000 0.430 325 I N 1.452 122.046 120.570 0.041 0.000 2.865 325 I HA 0.690 4.858 4.170 -0.003 0.000 0.302 325 I C -0.674 175.491 176.117 0.079 0.000 1.140 325 I CA -0.860 60.492 61.300 0.085 0.000 1.021 325 I CB 2.165 40.240 38.000 0.126 0.000 1.233 325 I HN 0.559 nan 8.210 nan 0.000 0.427 326 N N 3.747 122.516 118.700 0.114 0.000 2.366 326 N HA 0.352 5.090 4.740 -0.003 0.000 0.277 326 N C 0.942 176.550 175.510 0.162 0.000 1.275 326 N CA 0.043 53.149 53.050 0.094 0.000 0.964 326 N CB 0.378 38.936 38.487 0.118 0.000 1.167 326 N HN 0.844 nan 8.380 nan 0.000 0.568 327 A N -0.717 122.187 122.820 0.140 0.000 1.908 327 A HA 0.002 4.320 4.320 -0.003 0.000 0.218 327 A C 1.867 179.650 177.584 0.331 0.000 1.181 327 A CA 1.879 54.086 52.037 0.282 0.000 0.627 327 A CB -1.593 17.503 19.000 0.159 0.000 0.818 327 A HN 0.818 nan 8.150 nan 0.000 0.445 328 G N -1.645 107.266 108.800 0.185 0.000 2.956 328 G HA2 0.240 4.198 3.960 -0.003 0.000 0.207 328 G HA3 0.240 4.198 3.960 -0.003 0.000 0.207 328 G C 0.619 175.600 174.900 0.135 0.000 1.162 328 G CA 0.560 45.736 45.100 0.127 0.000 0.796 328 G HN 0.580 nan 8.290 nan 0.000 0.527 329 K N -0.890 119.625 120.400 0.192 0.000 3.423 329 K HA -0.148 4.170 4.320 -0.003 0.000 0.306 329 K C -0.177 176.491 176.600 0.113 0.000 1.331 329 K CA 0.798 57.182 56.287 0.162 0.000 0.905 329 K CB -1.378 31.179 32.500 0.096 0.000 1.332 329 K HN 0.564 nan 8.250 nan 0.000 0.473 330 E N 1.549 121.820 120.200 0.119 0.000 2.301 330 E HA 0.138 4.486 4.350 -0.003 0.000 0.275 330 E C 0.347 177.006 176.600 0.100 0.000 1.030 330 E CA -0.241 56.205 56.400 0.077 0.000 0.852 330 E CB 0.796 30.552 29.700 0.093 0.000 1.060 330 E HN 0.200 nan 8.360 nan 0.000 0.401 331 T N -0.528 114.056 114.554 0.050 0.000 2.902 331 T HA 0.282 4.630 4.350 -0.003 0.000 0.301 331 T C 0.350 175.144 174.700 0.157 0.000 1.012 331 T CA -0.780 61.362 62.100 0.070 0.000 1.151 331 T CB 0.201 69.086 68.868 0.028 0.000 0.946 331 T HN 0.317 nan 8.240 nan 0.000 0.542 332 V N -0.327 119.672 119.914 0.140 0.000 3.156 332 V HA 0.964 5.082 4.120 -0.003 0.000 0.310 332 V C -0.005 176.142 176.094 0.088 0.000 1.234 332 V CA -0.754 61.640 62.300 0.157 0.000 1.065 332 V CB 1.616 33.513 31.823 0.123 0.000 1.088 332 V HN 1.247 nan 8.190 nan 0.000 0.451 333 T N -0.809 113.779 114.554 0.058 0.000 2.940 333 T HA 0.867 5.215 4.350 -0.003 0.000 0.288 333 T C -0.297 174.408 174.700 0.009 0.000 1.045 333 T CA -0.220 61.899 62.100 0.033 0.000 1.018 333 T CB 1.565 70.443 68.868 0.018 0.000 1.151 333 T HN 2.052 nan 8.240 nan 0.000 0.529 334 V N -0.386 119.531 119.914 0.003 0.000 2.628 334 V HA 0.719 4.837 4.120 -0.003 0.000 0.306 334 V C -0.232 175.838 176.094 -0.039 0.000 1.045 334 V CA -1.267 61.010 62.300 -0.038 0.000 0.905 334 V CB 0.907 32.685 31.823 -0.076 0.000 0.997 334 V HN 0.967 nan 8.190 nan 0.000 0.436 335 L N 2.956 124.147 121.223 -0.052 0.000 2.468 335 L HA 0.487 4.825 4.340 -0.003 0.000 0.254 335 L C -2.013 174.837 176.870 -0.034 0.000 1.171 335 L CA -1.660 53.154 54.840 -0.042 0.000 0.809 335 L CB 0.520 42.549 42.059 -0.050 0.000 1.155 335 L HN 0.455 nan 8.230 nan 0.000 0.473 336 P HA 0.097 nan 4.420 nan 0.000 0.268 336 P C 0.446 177.741 177.300 -0.008 0.000 1.205 336 P CA 0.450 63.543 63.100 -0.013 0.000 0.771 336 P CB 0.628 32.324 31.700 -0.007 0.000 0.858 337 G N 0.839 109.631 108.800 -0.013 0.000 2.136 337 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.242 337 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.242 337 G C 0.394 175.270 174.900 -0.040 0.000 0.989 337 G CA -0.043 45.048 45.100 -0.014 0.000 0.682 337 G HN 0.836 nan 8.290 nan 0.000 0.522 338 A N -0.393 122.380 122.820 -0.080 0.000 2.287 338 A HA 0.930 5.248 4.320 -0.003 0.000 0.273 338 A C 0.715 178.164 177.584 -0.226 0.000 1.091 338 A CA 0.762 52.705 52.037 -0.156 0.000 0.817 338 A CB 0.959 19.823 19.000 -0.227 0.000 1.069 338 A HN 2.038 nan 8.150 nan 0.000 0.492 339 S N -0.905 114.620 115.700 -0.292 0.000 2.564 339 S HA 0.743 5.211 4.470 -0.003 0.000 0.274 339 S C -1.416 172.915 174.600 -0.448 0.000 1.124 339 S CA -0.607 57.448 58.200 -0.242 0.000 0.869 339 S CB 0.869 64.073 63.200 0.008 0.000 1.105 339 S HN 0.521 nan 8.310 nan 0.000 0.472 340 Y N 1.074 121.318 120.300 -0.094 0.000 2.468 340 Y HA 0.810 5.358 4.550 -0.003 0.000 0.342 340 Y C -0.242 175.525 175.900 -0.222 0.000 1.021 340 Y CA -1.090 56.801 58.100 -0.349 0.000 1.079 340 Y CB 1.603 39.912 38.460 -0.252 0.000 1.226 340 Y HN 0.865 nan 8.280 nan 0.000 0.460 341 F N -1.857 118.064 119.950 -0.048 0.000 2.713 341 F HA 0.677 5.202 4.527 -0.003 0.000 0.311 341 F C -0.348 175.322 175.800 -0.218 0.000 1.141 341 F CA -1.664 56.240 58.000 -0.160 0.000 0.939 341 F CB 0.470 39.366 39.000 -0.173 0.000 1.325 341 F HN 0.366 nan 8.300 nan 0.000 0.453 342 S N 0.005 115.680 115.700 -0.042 0.000 2.606 342 S HA 0.252 4.720 4.470 -0.003 0.000 0.257 342 S C 0.678 175.186 174.600 -0.152 0.000 1.327 342 S CA 0.093 58.176 58.200 -0.195 0.000 0.984 342 S CB 1.090 64.148 63.200 -0.237 0.000 0.941 342 S HN 0.698 nan 8.310 nan 0.000 0.576 343 S N 1.214 116.732 115.700 -0.303 0.000 2.406 343 S HA -0.090 4.378 4.470 -0.003 0.000 0.228 343 S C 1.701 176.192 174.600 -0.181 0.000 1.020 343 S CA 1.017 59.009 58.200 -0.345 0.000 0.965 343 S CB -0.616 62.038 63.200 -0.910 0.000 0.798 343 S HN 0.915 nan 8.310 nan 0.000 0.488 344 D N 1.433 121.700 120.400 -0.221 0.000 2.178 344 D HA -0.149 4.489 4.640 -0.003 0.000 0.202 344 D C 1.723 177.975 176.300 -0.081 0.000 0.974 344 D CA 1.000 54.925 54.000 -0.126 0.000 0.841 344 D CB -0.367 40.339 40.800 -0.157 0.000 0.953 344 D HN 0.315 nan 8.370 nan 0.000 0.478 345 E N 0.914 121.054 120.200 -0.099 0.000 2.158 345 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 345 E C 2.025 178.526 176.600 -0.166 0.000 0.982 345 E CA 1.046 57.364 56.400 -0.137 0.000 0.823 345 E CB -0.365 29.254 29.700 -0.136 0.000 0.766 345 E HN 0.147 nan 8.360 nan 0.000 0.468 346 S N -1.223 114.459 115.700 -0.029 0.000 2.382 346 S HA -0.103 4.365 4.470 -0.003 0.000 0.228 346 S C 1.451 175.875 174.600 -0.293 0.000 1.027 346 S CA 1.111 59.265 58.200 -0.076 0.000 0.991 346 S CB -0.353 62.779 63.200 -0.113 0.000 0.823 346 S HN 0.352 nan 8.310 nan 0.000 0.469 347 F N 1.130 121.041 119.950 -0.065 0.000 2.754 347 F HA 0.455 4.980 4.527 -0.003 0.000 0.297 347 F C 2.252 178.023 175.800 -0.049 0.000 1.122 347 F CA 0.213 58.188 58.000 -0.042 0.000 1.400 347 F CB -0.451 38.531 39.000 -0.031 0.000 1.117 347 F HN 0.248 nan 8.300 nan 0.000 0.587 348 A N 0.096 122.943 122.820 0.044 0.000 1.902 348 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 348 A C 2.271 179.850 177.584 -0.008 0.000 1.181 348 A CA 1.671 53.700 52.037 -0.013 0.000 0.623 348 A CB -0.690 18.253 19.000 -0.095 0.000 0.818 348 A HN 0.372 nan 8.150 nan 0.000 0.443 349 M N -0.542 118.987 119.600 -0.118 0.000 2.065 349 M HA -0.155 4.323 4.480 -0.003 0.000 0.259 349 M C 2.038 178.356 176.300 0.029 0.000 1.069 349 M CA 2.001 57.219 55.300 -0.138 0.000 1.110 349 M CB -0.320 32.078 32.600 -0.337 0.000 1.328 349 M HN 0.455 nan 8.290 nan 0.000 0.405 350 I N -0.771 119.787 120.570 -0.019 0.000 2.163 350 I HA -0.312 3.856 4.170 -0.003 0.000 0.240 350 I C 2.636 178.813 176.117 0.101 0.000 1.081 350 I CA 1.359 62.678 61.300 0.032 0.000 1.353 350 I CB -0.543 37.463 38.000 0.010 0.000 1.054 350 I HN 0.332 nan 8.210 nan 0.000 0.407 351 R N 0.969 121.557 120.500 0.147 0.000 2.152 351 R HA -0.123 4.215 4.340 -0.003 0.000 0.232 351 R C 2.055 178.410 176.300 0.091 0.000 1.117 351 R CA 1.355 57.539 56.100 0.140 0.000 0.981 351 R CB -0.330 30.067 30.300 0.161 0.000 0.870 351 R HN 0.445 nan 8.270 nan 0.000 0.451 352 G N -1.182 107.671 108.800 0.089 0.000 2.744 352 G HA2 0.063 4.021 3.960 -0.003 0.000 0.211 352 G HA3 0.063 4.021 3.960 -0.003 0.000 0.211 352 G C 0.803 175.571 174.900 -0.221 0.000 1.143 352 G CA 0.439 45.544 45.100 0.008 0.000 0.788 352 G HN 0.514 nan 8.290 nan 0.000 0.534 353 G N -0.311 108.416 108.800 -0.120 0.000 2.136 353 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.242 353 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.242 353 G C 0.842 175.614 174.900 -0.214 0.000 0.989 353 G CA 0.489 45.500 45.100 -0.148 0.000 0.682 353 G HN 0.579 nan 8.290 nan 0.000 0.522 354 H N -0.913 118.116 119.070 -0.068 0.000 2.502 354 H HA 0.155 4.709 4.556 -0.003 0.000 0.283 354 H C 1.389 176.652 175.328 -0.109 0.000 1.015 354 H CA 1.148 57.123 56.048 -0.122 0.000 1.298 354 H CB 0.398 30.037 29.762 -0.206 0.000 1.411 354 H HN 0.344 nan 8.280 nan 0.000 0.556 355 V N 2.311 122.251 119.914 0.044 0.000 2.498 355 V HA 0.006 4.124 4.120 -0.003 0.000 0.279 355 V C 0.733 176.883 176.094 0.093 0.000 1.048 355 V CA -0.118 62.227 62.300 0.075 0.000 0.967 355 V CB 1.436 33.294 31.823 0.058 0.000 0.988 355 V HN 0.345 nan 8.190 nan 0.000 0.473 356 N N 2.928 121.715 118.700 0.146 0.000 2.250 356 N HA 0.102 4.840 4.740 -0.003 0.000 0.181 356 N C -0.097 175.474 175.510 0.101 0.000 1.017 356 N CA 0.474 53.596 53.050 0.121 0.000 0.866 356 N CB 0.205 38.778 38.487 0.144 0.000 0.985 356 N HN 0.475 nan 8.380 nan 0.000 0.429 357 L N -0.352 120.941 121.223 0.116 0.000 2.482 357 L HA 0.413 4.752 4.340 -0.003 0.000 0.263 357 L C -1.254 175.685 176.870 0.114 0.000 0.957 357 L CA -0.401 54.506 54.840 0.113 0.000 0.836 357 L CB 2.278 44.421 42.059 0.140 0.000 1.324 357 L HN -0.277 nan 8.230 nan 0.000 0.406 358 T N 4.796 119.406 114.554 0.094 0.000 2.807 358 T HA 0.606 4.954 4.350 -0.003 0.000 0.279 358 T C -0.743 174.006 174.700 0.083 0.000 0.993 358 T CA -0.379 61.776 62.100 0.090 0.000 0.970 358 T CB 0.696 69.612 68.868 0.078 0.000 0.950 358 T HN 0.653 nan 8.240 nan 0.000 0.441 359 M N 5.999 125.654 119.600 0.091 0.000 2.066 359 M HA 0.554 5.032 4.480 -0.003 0.000 0.340 359 M C -1.590 174.745 176.300 0.058 0.000 1.053 359 M CA -0.381 54.960 55.300 0.068 0.000 0.983 359 M CB 0.353 33.004 32.600 0.085 0.000 1.520 359 M HN 0.477 nan 8.290 nan 0.000 0.428 360 L N 3.980 125.231 121.223 0.046 0.000 2.362 360 L HA 0.724 5.062 4.340 -0.003 0.000 0.275 360 L C 0.636 177.529 176.870 0.038 0.000 0.998 360 L CA -1.109 53.760 54.840 0.049 0.000 0.820 360 L CB 1.892 43.985 42.059 0.057 0.000 1.270 360 L HN 0.769 nan 8.230 nan 0.000 0.415 361 G N 1.683 110.508 108.800 0.042 0.000 2.594 361 G HA2 0.575 4.533 3.960 -0.003 0.000 0.243 361 G HA3 0.575 4.533 3.960 -0.003 0.000 0.243 361 G C -0.570 174.358 174.900 0.047 0.000 1.229 361 G CA 0.168 45.291 45.100 0.039 0.000 0.843 361 G HN 0.785 nan 8.290 nan 0.000 0.578 362 A N 0.841 123.683 122.820 0.037 0.000 2.587 362 A HA 0.678 4.996 4.320 -0.003 0.000 0.293 362 A C 0.414 178.015 177.584 0.030 0.000 1.087 362 A CA -0.644 51.416 52.037 0.038 0.000 0.692 362 A CB 1.370 20.379 19.000 0.015 0.000 1.291 362 A HN 0.588 nan 8.150 nan 0.000 0.407 363 M N -0.509 119.110 119.600 0.032 0.000 2.730 363 M HA 0.218 4.696 4.480 -0.003 0.000 0.258 363 M C 0.365 176.662 176.300 -0.006 0.000 1.279 363 M CA 0.951 56.260 55.300 0.015 0.000 1.183 363 M CB 0.497 33.108 32.600 0.019 0.000 1.291 363 M HN 0.725 nan 8.290 nan 0.000 0.518 364 Q N 0.022 119.818 119.800 -0.006 0.000 2.462 364 Q HA 0.660 4.998 4.340 -0.003 0.000 0.285 364 Q C -1.559 174.421 176.000 -0.032 0.000 1.035 364 Q CA -0.688 55.099 55.803 -0.027 0.000 0.799 364 Q CB 3.932 32.659 28.738 -0.019 0.000 1.452 364 Q HN -0.040 nan 8.270 nan 0.000 0.404 365 V N 0.560 120.433 119.914 -0.069 0.000 2.888 365 V HA 0.481 4.599 4.120 -0.003 0.000 0.309 365 V C -0.444 175.594 176.094 -0.094 0.000 1.114 365 V CA -0.714 61.542 62.300 -0.074 0.000 0.940 365 V CB 1.961 33.718 31.823 -0.109 0.000 1.021 365 V HN 0.832 nan 8.190 nan 0.000 0.426 366 S N 2.446 118.109 115.700 -0.063 0.000 2.681 366 S HA 0.343 4.811 4.470 -0.003 0.000 0.270 366 S C 1.131 175.653 174.600 -0.131 0.000 1.209 366 S CA -0.050 58.107 58.200 -0.071 0.000 0.988 366 S CB 1.356 64.552 63.200 -0.007 0.000 1.006 366 S HN 0.805 nan 8.310 nan 0.000 0.558 367 K N 0.272 120.548 120.400 -0.207 0.000 2.063 367 K HA -0.107 4.211 4.320 -0.003 0.000 0.208 367 K C 0.543 176.929 176.600 -0.358 0.000 1.048 367 K CA 1.681 57.749 56.287 -0.364 0.000 0.928 367 K CB -0.302 31.837 32.500 -0.602 0.000 0.713 367 K HN 0.777 nan 8.250 nan 0.000 0.442 368 Y N -0.610 119.690 120.300 -0.001 0.000 2.571 368 Y HA 0.267 4.815 4.550 -0.003 0.000 0.275 368 Y C 1.042 176.947 175.900 0.009 0.000 1.179 368 Y CA 0.125 58.231 58.100 0.010 0.000 1.242 368 Y CB 0.893 39.361 38.460 0.013 0.000 1.126 368 Y HN 0.334 nan 8.280 nan 0.000 0.524 369 G N -0.365 108.487 108.800 0.088 0.000 2.141 369 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.231 369 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.231 369 G C -0.459 174.476 174.900 0.058 0.000 0.984 369 G CA -0.277 44.859 45.100 0.059 0.000 0.660 369 G HN 0.238 nan 8.290 nan 0.000 0.525 370 D N 0.086 120.524 120.400 0.065 0.000 2.455 370 D HA 0.426 5.064 4.640 -0.003 0.000 0.241 370 D C 0.502 176.830 176.300 0.045 0.000 1.138 370 D CA 0.083 54.119 54.000 0.059 0.000 0.877 370 D CB 1.758 42.595 40.800 0.062 0.000 1.187 370 D HN 0.313 nan 8.370 nan 0.000 0.451 371 L N 1.171 122.431 121.223 0.062 0.000 2.331 371 L HA 0.673 5.011 4.340 -0.003 0.000 0.275 371 L C -1.074 175.859 176.870 0.105 0.000 1.022 371 L CA -0.751 54.130 54.840 0.068 0.000 0.812 371 L CB 1.656 43.760 42.059 0.075 0.000 1.257 371 L HN 0.429 nan 8.230 nan 0.000 0.435 372 A N 3.492 126.373 122.820 0.101 0.000 2.414 372 A HA 0.635 4.953 4.320 -0.003 0.000 0.286 372 A C -0.704 176.955 177.584 0.126 0.000 1.073 372 A CA -0.291 51.826 52.037 0.134 0.000 0.727 372 A CB 0.611 19.647 19.000 0.060 0.000 1.215 372 A HN 0.818 nan 8.150 nan 0.000 0.430 373 N N 1.283 120.116 118.700 0.222 0.000 2.261 373 N HA -0.019 4.720 4.740 -0.003 0.000 0.241 373 N C 0.256 175.939 175.510 0.289 0.000 1.374 373 N CA 0.220 53.385 53.050 0.191 0.000 0.802 373 N CB -0.134 38.450 38.487 0.161 0.000 1.339 373 N HN 0.846 nan 8.380 nan 0.000 0.498 374 W N 0.074 121.427 121.300 0.088 0.000 2.904 374 W HA 0.564 5.223 4.660 -0.002 0.000 0.265 374 W C -0.470 176.114 176.519 0.108 0.000 1.138 374 W CA -0.252 57.162 57.345 0.116 0.000 1.455 374 W CB 0.425 29.951 29.460 0.110 0.000 0.924 374 W HN -0.047 nan 8.180 nan 0.000 0.619 375 M N 1.442 120.786 119.600 -0.427 0.000 2.322 375 M HA 0.432 4.910 4.480 -0.003 0.000 0.285 375 M C -2.170 173.951 176.300 -0.297 0.000 1.119 375 M CA -0.476 54.589 55.300 -0.392 0.000 0.953 375 M CB 2.494 34.675 32.600 -0.699 0.000 1.701 375 M HN -0.112 nan 8.290 nan 0.000 0.479 376 I N 6.164 126.645 120.570 -0.148 0.000 2.306 376 I HA 0.362 4.530 4.170 -0.003 0.000 0.288 376 I C -2.158 173.900 176.117 -0.100 0.000 1.036 376 I CA -1.900 59.332 61.300 -0.113 0.000 1.221 376 I CB 1.078 39.039 38.000 -0.066 0.000 1.385 376 I HN 0.407 nan 8.210 nan 0.000 0.472 377 P HA -0.002 nan 4.420 nan 0.000 0.260 377 P C 0.981 178.220 177.300 -0.101 0.000 1.185 377 P CA 0.819 63.876 63.100 -0.073 0.000 0.763 377 P CB 0.506 32.173 31.700 -0.054 0.000 0.776 378 G N 2.968 111.673 108.800 -0.158 0.000 2.184 378 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.264 378 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.264 378 G C 0.850 175.643 174.900 -0.177 0.000 0.975 378 G CA 0.691 45.629 45.100 -0.269 0.000 0.642 378 G HN 0.536 nan 8.290 nan 0.000 0.536 379 K N -1.879 118.457 120.400 -0.106 0.000 2.524 379 K HA 0.492 4.810 4.320 -0.003 0.000 0.210 379 K C -0.153 176.428 176.600 -0.033 0.000 1.340 379 K CA 0.100 56.345 56.287 -0.070 0.000 0.880 379 K CB 0.560 33.023 32.500 -0.061 0.000 1.616 379 K HN 0.211 nan 8.250 nan 0.000 0.457 380 L N 1.875 123.087 121.223 -0.019 0.000 2.406 380 L HA 0.360 4.698 4.340 -0.003 0.000 0.270 380 L C -1.576 175.314 176.870 0.034 0.000 0.982 380 L CA -0.601 54.246 54.840 0.010 0.000 0.843 380 L CB 2.030 44.091 42.059 0.003 0.000 1.225 380 L HN -0.180 nan 8.230 nan 0.000 0.412 381 V N 6.593 126.562 119.914 0.091 0.000 2.294 381 V HA 0.412 4.530 4.120 -0.003 0.000 0.272 381 V C 0.797 176.912 176.094 0.036 0.000 1.027 381 V CA -0.539 61.851 62.300 0.150 0.000 0.823 381 V CB 0.828 32.880 31.823 0.382 0.000 1.030 381 V HN 0.716 nan 8.190 nan 0.000 0.457 382 K N 2.877 123.293 120.400 0.028 0.000 2.141 382 K HA 0.369 4.687 4.320 -0.003 0.000 0.202 382 K C 1.009 177.537 176.600 -0.121 0.000 1.045 382 K CA 0.955 57.183 56.287 -0.098 0.000 0.971 382 K CB 0.328 32.952 32.500 0.206 0.000 0.795 382 K HN 0.958 nan 8.250 nan 0.000 0.459 383 G N 1.895 110.867 108.800 0.285 0.000 2.692 383 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.686 383 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.686 383 G C 0.449 175.664 174.900 0.526 0.000 1.243 383 G CA 0.046 45.394 45.100 0.413 0.000 0.782 383 G HN 0.088 nan 8.290 nan 0.000 0.625 384 M N 1.046 120.798 119.600 0.253 0.000 2.419 384 M HA 0.292 4.770 4.480 -0.003 0.000 0.264 384 M C 1.726 178.080 176.300 0.089 0.000 1.082 384 M CA 2.379 57.726 55.300 0.079 0.000 1.119 384 M CB -1.788 30.589 32.600 -0.372 0.000 1.398 384 M HN 2.786 nan 8.290 nan 0.000 0.453 385 G N 1.250 110.121 108.800 0.118 0.000 2.596 385 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.295 385 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.295 385 G C 0.702 175.653 174.900 0.086 0.000 1.240 385 G CA 0.617 45.776 45.100 0.097 0.000 0.985 385 G HN 0.822 nan 8.290 nan 0.000 0.555 386 G N 0.135 109.058 108.800 0.205 0.000 2.985 386 G HA2 0.483 4.442 3.960 -0.003 0.000 0.209 386 G HA3 0.483 4.442 3.960 -0.003 0.000 0.209 386 G C 1.747 176.778 174.900 0.218 0.000 1.165 386 G CA 1.795 47.087 45.100 0.321 0.000 0.776 386 G HN 1.684 nan 8.290 nan 0.000 0.541 387 A N 0.794 123.684 122.820 0.116 0.000 1.972 387 A HA 0.013 4.331 4.320 -0.003 0.000 0.219 387 A C 2.325 179.947 177.584 0.063 0.000 1.169 387 A CA 1.288 53.381 52.037 0.092 0.000 0.635 387 A CB -0.277 18.773 19.000 0.083 0.000 0.810 387 A HN 0.402 nan 8.150 nan 0.000 0.446 388 M N -0.705 118.898 119.600 0.004 0.000 2.254 388 M HA -0.109 4.369 4.480 -0.003 0.000 0.265 388 M C 1.241 177.562 176.300 0.035 0.000 1.066 388 M CA 1.269 56.558 55.300 -0.018 0.000 1.123 388 M CB -0.477 32.057 32.600 -0.110 0.000 1.388 388 M HN 0.396 nan 8.290 nan 0.000 0.425 389 D N 0.586 121.028 120.400 0.069 0.000 2.123 389 D HA -0.062 4.576 4.640 -0.003 0.000 0.200 389 D C 2.088 178.491 176.300 0.172 0.000 0.976 389 D CA 1.182 55.266 54.000 0.140 0.000 0.831 389 D CB -0.050 40.883 40.800 0.221 0.000 0.974 389 D HN 0.347 nan 8.370 nan 0.000 0.469 390 L N 1.065 122.395 121.223 0.178 0.000 2.141 390 L HA -0.119 4.219 4.340 -0.003 0.000 0.209 390 L C 2.468 179.396 176.870 0.096 0.000 1.094 390 L CA 0.689 55.610 54.840 0.135 0.000 0.763 390 L CB -0.229 41.906 42.059 0.125 0.000 0.908 390 L HN 0.005 nan 8.230 nan 0.000 0.437 391 V N -4.502 115.463 119.914 0.086 0.000 3.541 391 V HA 0.013 4.131 4.120 -0.003 0.000 0.267 391 V C 2.287 178.419 176.094 0.064 0.000 1.213 391 V CA 0.917 63.259 62.300 0.070 0.000 1.149 391 V CB -0.174 31.689 31.823 0.065 0.000 0.822 391 V HN 0.448 nan 8.190 nan 0.000 0.462 392 S N 0.139 115.881 115.700 0.070 0.000 2.436 392 S HA 0.021 4.489 4.470 -0.003 0.000 0.228 392 S C 1.359 175.987 174.600 0.047 0.000 1.014 392 S CA 0.899 59.135 58.200 0.060 0.000 0.950 392 S CB -0.441 62.805 63.200 0.076 0.000 0.784 392 S HN 0.628 nan 8.310 nan 0.000 0.504 393 S N 0.838 116.571 115.700 0.055 0.000 2.474 393 S HA 0.636 5.104 4.470 -0.003 0.000 0.276 393 S C 1.155 175.772 174.600 0.028 0.000 1.227 393 S CA -0.146 58.078 58.200 0.040 0.000 1.050 393 S CB 0.839 64.062 63.200 0.039 0.000 0.939 393 S HN 0.559 nan 8.310 nan 0.000 0.490 394 A N 5.662 128.491 122.820 0.016 0.000 2.019 394 A HA -0.034 4.284 4.320 -0.003 0.000 0.219 394 A C 1.925 179.518 177.584 0.014 0.000 1.164 394 A CA 1.199 53.244 52.037 0.014 0.000 0.644 394 A CB -0.298 18.706 19.000 0.006 0.000 0.805 394 A HN 0.892 nan 8.150 nan 0.000 0.449 395 K N -0.294 120.109 120.400 0.005 0.000 2.486 395 K HA 0.023 4.341 4.320 -0.003 0.000 0.194 395 K C -0.374 176.236 176.600 0.016 0.000 1.033 395 K CA 0.592 56.879 56.287 0.000 0.000 1.004 395 K CB 0.042 32.524 32.500 -0.030 0.000 0.798 395 K HN 0.339 nan 8.250 nan 0.000 0.495 396 T N 1.567 116.137 114.554 0.027 0.000 2.771 396 T HA 0.152 4.500 4.350 -0.003 0.000 0.281 396 T C -0.459 174.270 174.700 0.048 0.000 0.982 396 T CA -0.674 61.452 62.100 0.043 0.000 0.978 396 T CB 1.846 70.743 68.868 0.049 0.000 0.930 396 T HN 0.010 nan 8.240 nan 0.000 0.447 397 K N 2.787 123.218 120.400 0.053 0.000 2.270 397 K HA 0.444 4.762 4.320 -0.003 0.000 0.276 397 K C -0.940 175.693 176.600 0.055 0.000 1.023 397 K CA -0.455 55.863 56.287 0.051 0.000 0.955 397 K CB 0.560 33.091 32.500 0.051 0.000 0.975 397 K HN 0.329 nan 8.250 nan 0.000 0.471 398 V N 4.728 124.671 119.914 0.049 0.000 2.409 398 V HA 0.292 4.410 4.120 -0.003 0.000 0.291 398 V C -0.621 175.497 176.094 0.039 0.000 1.020 398 V CA -0.916 61.413 62.300 0.049 0.000 0.848 398 V CB 1.590 33.443 31.823 0.050 0.000 0.990 398 V HN 0.502 nan 8.190 nan 0.000 0.430 399 V N 5.681 125.616 119.914 0.034 0.000 2.409 399 V HA 0.434 4.552 4.120 -0.003 0.000 0.291 399 V C -0.156 175.945 176.094 0.011 0.000 1.020 399 V CA -0.640 61.669 62.300 0.015 0.000 0.848 399 V CB 2.078 33.898 31.823 -0.005 0.000 0.990 399 V HN 0.606 nan 8.190 nan 0.000 0.430 400 V N 4.466 124.384 119.914 0.005 0.000 2.383 400 V HA 0.407 4.525 4.120 -0.003 0.000 0.275 400 V C 0.556 176.641 176.094 -0.015 0.000 1.036 400 V CA -0.284 62.016 62.300 -0.000 0.000 0.889 400 V CB 1.762 33.581 31.823 -0.007 0.000 0.985 400 V HN 1.014 nan 8.190 nan 0.000 0.459 401 T N 3.992 118.536 114.554 -0.017 0.000 2.947 401 T HA 0.743 5.091 4.350 -0.003 0.000 0.337 401 T C -0.582 174.103 174.700 -0.025 0.000 1.139 401 T CA -0.658 61.423 62.100 -0.033 0.000 0.992 401 T CB 0.400 69.238 68.868 -0.049 0.000 1.043 401 T HN 0.655 nan 8.240 nan 0.000 0.498 402 M N 0.227 119.810 119.600 -0.028 0.000 2.593 402 M HA 0.690 5.169 4.480 -0.003 0.000 0.290 402 M C -0.807 175.481 176.300 -0.020 0.000 1.244 402 M CA -1.067 54.220 55.300 -0.022 0.000 0.857 402 M CB 1.769 34.352 32.600 -0.028 0.000 1.738 402 M HN 0.148 nan 8.290 nan 0.000 0.461 403 E N 0.592 120.788 120.200 -0.007 0.000 2.415 403 E HA -0.022 4.326 4.350 -0.003 0.000 0.262 403 E C 0.031 176.653 176.600 0.036 0.000 1.038 403 E CA 0.292 56.701 56.400 0.016 0.000 0.921 403 E CB 0.755 30.467 29.700 0.020 0.000 0.950 403 E HN 0.773 nan 8.360 nan 0.000 0.438 404 H N 1.092 120.158 119.070 -0.008 0.000 2.363 404 H HA 0.017 4.571 4.556 -0.003 0.000 0.301 404 H C -0.102 175.236 175.328 0.015 0.000 1.074 404 H CA 1.099 57.149 56.048 0.004 0.000 1.354 404 H CB 0.545 30.322 29.762 0.025 0.000 1.397 404 H HN 0.182 nan 8.280 nan 0.000 0.516 405 S N -0.532 115.284 115.700 0.192 0.000 2.542 405 S HA 0.671 5.139 4.470 -0.003 0.000 0.293 405 S C -0.553 174.095 174.600 0.079 0.000 1.089 405 S CA -0.507 57.785 58.200 0.153 0.000 0.961 405 S CB 2.016 65.330 63.200 0.191 0.000 1.062 405 S HN 0.567 nan 8.310 nan 0.000 0.483 406 A N 2.219 125.073 122.820 0.056 0.000 2.275 406 A HA 0.539 4.857 4.320 -0.003 0.000 0.282 406 A C 0.008 177.605 177.584 0.022 0.000 1.275 406 A CA -0.449 51.605 52.037 0.028 0.000 0.842 406 A CB -0.044 18.964 19.000 0.014 0.000 1.280 406 A HN 0.768 nan 8.150 nan 0.000 0.508 407 K N -0.630 119.776 120.400 0.010 0.000 2.527 407 K HA 0.308 4.626 4.320 -0.003 0.000 0.278 407 K C 1.002 177.600 176.600 -0.003 0.000 0.981 407 K CA 1.313 57.602 56.287 0.004 0.000 1.009 407 K CB -0.061 32.439 32.500 -0.001 0.000 0.895 407 K HN 1.467 nan 8.250 nan 0.000 0.493 408 G N 2.672 111.470 108.800 -0.002 0.000 2.198 408 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.260 408 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.260 408 G C 0.167 175.059 174.900 -0.013 0.000 1.025 408 G CA 0.389 45.483 45.100 -0.010 0.000 0.769 408 G HN 0.846 nan 8.290 nan 0.000 0.507 409 N N -2.106 116.598 118.700 0.006 0.000 2.727 409 N HA -0.093 4.645 4.740 -0.003 0.000 0.249 409 N C 0.597 176.098 175.510 -0.015 0.000 1.048 409 N CA 2.006 55.069 53.050 0.021 0.000 0.714 409 N CB -1.186 37.315 38.487 0.024 0.000 0.959 409 N HN 1.914 nan 8.380 nan 0.000 0.544 410 A N 0.566 123.371 122.820 -0.025 0.000 2.327 410 A HA 0.468 4.786 4.320 -0.003 0.000 0.283 410 A C 0.086 177.682 177.584 0.020 0.000 1.127 410 A CA -0.376 51.611 52.037 -0.083 0.000 0.810 410 A CB 0.322 19.288 19.000 -0.057 0.000 1.066 410 A HN 0.438 nan 8.150 nan 0.000 0.492 411 H N 1.064 120.144 119.070 0.016 0.000 2.790 411 H HA 0.169 4.723 4.556 -0.003 0.000 0.358 411 H C 0.554 175.866 175.328 -0.026 0.000 1.103 411 H CA 0.297 56.350 56.048 0.008 0.000 1.426 411 H CB 0.912 30.676 29.762 0.004 0.000 1.424 411 H HN 0.757 nan 8.280 nan 0.000 0.599 412 K N 1.564 122.003 120.400 0.065 0.000 2.403 412 K HA 0.252 4.570 4.320 -0.003 0.000 0.199 412 K C 0.352 176.889 176.600 -0.105 0.000 1.199 412 K CA 0.137 56.406 56.287 -0.031 0.000 0.924 412 K CB 0.834 33.298 32.500 -0.059 0.000 1.137 412 K HN 0.323 nan 8.250 nan 0.000 0.510 413 I N 3.538 123.984 120.570 -0.206 0.000 2.395 413 I HA 0.202 4.370 4.170 -0.003 0.000 0.289 413 I C 0.026 176.027 176.117 -0.193 0.000 1.023 413 I CA -0.056 61.075 61.300 -0.282 0.000 1.350 413 I CB 0.787 38.475 38.000 -0.519 0.000 1.409 413 I HN 0.138 nan 8.210 nan 0.000 0.507 414 M N 2.689 122.194 119.600 -0.158 0.000 3.012 414 M HA 0.397 4.875 4.480 -0.003 0.000 0.272 414 M C -0.272 175.966 176.300 -0.103 0.000 1.187 414 M CA -0.820 54.420 55.300 -0.099 0.000 0.813 414 M CB 1.514 34.096 32.600 -0.030 0.000 1.626 414 M HN 0.233 nan 8.290 nan 0.000 0.507 415 E N 1.178 121.333 120.200 -0.074 0.000 2.058 415 E HA 0.007 4.355 4.350 -0.003 0.000 0.194 415 E C 0.017 176.581 176.600 -0.060 0.000 0.997 415 E CA 1.583 57.932 56.400 -0.085 0.000 0.801 415 E CB 0.229 29.904 29.700 -0.041 0.000 0.746 415 E HN 0.478 nan 8.360 nan 0.000 0.450 416 K N -0.622 119.764 120.400 -0.024 0.000 2.508 416 K HA 0.268 4.586 4.320 -0.003 0.000 0.260 416 K C -1.407 175.192 176.600 -0.002 0.000 0.949 416 K CA -0.592 55.696 56.287 0.001 0.000 0.834 416 K CB 2.127 34.639 32.500 0.021 0.000 1.365 416 K HN -0.045 nan 8.250 nan 0.000 0.437 417 C N 2.284 121.587 119.300 0.005 0.000 2.593 417 C HA 0.150 4.608 4.460 -0.003 0.000 0.409 417 C C 1.919 176.909 174.990 0.001 0.000 1.304 417 C CA -0.299 58.720 59.018 0.002 0.000 2.007 417 C CB 0.358 28.105 27.740 0.012 0.000 2.614 417 C HN 0.935 nan 8.230 nan 0.000 0.585 418 T N 0.659 115.209 114.554 -0.007 0.000 3.044 418 T HA 0.147 4.495 4.350 -0.003 0.000 0.255 418 T C 0.542 175.226 174.700 -0.028 0.000 1.073 418 T CA 0.390 62.482 62.100 -0.013 0.000 1.125 418 T CB -0.077 68.783 68.868 -0.015 0.000 0.908 418 T HN 0.536 nan 8.240 nan 0.000 0.480 419 L N 1.740 122.940 121.223 -0.038 0.000 2.456 419 L HA 0.430 4.768 4.340 -0.003 0.000 0.257 419 L C -2.282 174.548 176.870 -0.068 0.000 1.162 419 L CA -2.622 52.172 54.840 -0.077 0.000 0.808 419 L CB 0.053 42.057 42.059 -0.092 0.000 1.136 419 L HN -0.050 nan 8.230 nan 0.000 0.466 420 P HA 0.092 nan 4.420 nan 0.000 0.268 420 P C -0.698 176.683 177.300 0.135 0.000 1.204 420 P CA -0.024 63.049 63.100 -0.046 0.000 0.768 420 P CB 0.365 31.904 31.700 -0.269 0.000 0.842 421 L N 2.410 123.779 121.223 0.244 0.000 2.397 421 L HA 0.101 4.440 4.340 -0.003 0.000 0.271 421 L C 1.601 178.717 176.870 0.410 0.000 1.148 421 L CA 0.127 55.119 54.840 0.254 0.000 0.825 421 L CB 0.239 42.381 42.059 0.140 0.000 1.117 421 L HN 0.442 nan 8.230 nan 0.000 0.456 422 T N 0.774 115.515 114.554 0.312 0.000 2.894 422 T HA 0.132 4.480 4.350 -0.003 0.000 0.258 422 T C 0.598 175.345 174.700 0.079 0.000 1.043 422 T CA 0.789 62.997 62.100 0.181 0.000 1.141 422 T CB 0.244 69.223 68.868 0.185 0.000 0.873 422 T HN 0.811 nan 8.240 nan 0.000 0.449 423 G N 0.325 109.178 108.800 0.089 0.000 2.703 423 G HA2 0.557 4.515 3.960 -0.003 0.000 0.294 423 G HA3 0.557 4.515 3.960 -0.003 0.000 0.294 423 G C -1.873 173.063 174.900 0.060 0.000 1.451 423 G CA -0.884 44.253 45.100 0.061 0.000 0.869 423 G HN 0.025 nan 8.290 nan 0.000 0.516 424 K N 1.067 121.495 120.400 0.047 0.000 2.183 424 K HA 0.357 4.675 4.320 -0.003 0.000 0.274 424 K C -0.034 176.601 176.600 0.058 0.000 1.009 424 K CA -0.357 55.958 56.287 0.046 0.000 0.888 424 K CB 1.172 33.683 32.500 0.018 0.000 1.078 424 K HN 0.649 nan 8.250 nan 0.000 0.459 425 Q N 0.595 120.437 119.800 0.069 0.000 2.447 425 Q HA -0.247 4.091 4.340 -0.003 0.000 0.348 425 Q C 0.413 176.452 176.000 0.065 0.000 1.421 425 Q CA 0.485 56.334 55.803 0.077 0.000 0.978 425 Q CB -1.835 26.943 28.738 0.067 0.000 1.191 425 Q HN 0.926 nan 8.270 nan 0.000 0.371 426 C N -4.690 114.647 119.300 0.062 0.000 3.545 426 C HA 0.420 4.878 4.460 -0.003 0.000 0.368 426 C C 0.912 175.934 174.990 0.053 0.000 1.400 426 C CA -0.259 58.793 59.018 0.057 0.000 1.848 426 C CB -0.028 27.747 27.740 0.058 0.000 2.576 426 C HN 0.313 nan 8.230 nan 0.000 0.683 427 V N 3.699 123.643 119.914 0.050 0.000 2.530 427 V HA 0.221 4.339 4.120 -0.003 0.000 0.282 427 V C 0.458 176.578 176.094 0.045 0.000 1.048 427 V CA 0.700 63.025 62.300 0.042 0.000 0.997 427 V CB 0.857 32.696 31.823 0.027 0.000 0.987 427 V HN 0.505 nan 8.190 nan 0.000 0.477 428 N N 2.743 121.469 118.700 0.043 0.000 2.454 428 N HA 0.195 4.933 4.740 -0.003 0.000 0.177 428 N C 0.615 176.153 175.510 0.047 0.000 1.049 428 N CA -0.024 53.053 53.050 0.046 0.000 0.887 428 N CB 0.501 39.014 38.487 0.043 0.000 1.095 428 N HN 0.595 nan 8.380 nan 0.000 0.446 429 R N 0.492 121.016 120.500 0.040 0.000 2.740 429 R HA 0.535 4.873 4.340 -0.003 0.000 0.273 429 R C -1.945 174.379 176.300 0.040 0.000 0.998 429 R CA -0.514 55.613 56.100 0.045 0.000 0.900 429 R CB 1.452 31.769 30.300 0.029 0.000 1.223 429 R HN -0.081 nan 8.270 nan 0.000 0.466 430 I N 5.050 125.663 120.570 0.072 0.000 2.439 430 I HA 0.379 4.547 4.170 -0.003 0.000 0.285 430 I C -0.550 175.629 176.117 0.104 0.000 1.021 430 I CA -0.605 60.731 61.300 0.060 0.000 1.091 430 I CB 1.922 39.927 38.000 0.008 0.000 1.242 430 I HN 0.424 nan 8.210 nan 0.000 0.439 431 I N 6.003 126.595 120.570 0.037 0.000 2.362 431 I HA 0.388 4.556 4.170 -0.003 0.000 0.289 431 I C 0.402 176.525 176.117 0.010 0.000 0.994 431 I CA -0.221 61.090 61.300 0.017 0.000 1.158 431 I CB 1.828 39.802 38.000 -0.043 0.000 1.315 431 I HN 0.618 nan 8.210 nan 0.000 0.451 432 T N 0.885 115.468 114.554 0.049 0.000 2.807 432 T HA 0.272 4.620 4.350 -0.003 0.000 0.277 432 T C 0.838 175.517 174.700 -0.034 0.000 1.006 432 T CA -0.638 61.488 62.100 0.044 0.000 1.006 432 T CB 1.721 70.700 68.868 0.184 0.000 1.274 432 T HN 0.611 nan 8.240 nan 0.000 0.569 433 E N 0.328 120.487 120.200 -0.067 0.000 2.427 433 E HA -0.004 4.344 4.350 -0.003 0.000 0.196 433 E C 1.143 177.591 176.600 -0.254 0.000 1.028 433 E CA 0.813 57.072 56.400 -0.235 0.000 0.864 433 E CB -0.082 29.486 29.700 -0.220 0.000 0.813 433 E HN 0.730 nan 8.360 nan 0.000 0.514 434 K N -0.002 120.379 120.400 -0.032 0.000 2.287 434 K HA 0.365 4.683 4.320 -0.003 0.000 0.199 434 K C 0.702 177.353 176.600 0.085 0.000 1.061 434 K CA 0.769 57.070 56.287 0.024 0.000 0.976 434 K CB 0.821 33.239 32.500 -0.137 0.000 0.898 434 K HN 0.160 nan 8.250 nan 0.000 0.492 435 A N 0.357 123.237 122.820 0.100 0.000 2.564 435 A HA 0.588 4.906 4.320 -0.003 0.000 0.291 435 A C -1.657 175.898 177.584 -0.049 0.000 1.102 435 A CA -0.671 51.344 52.037 -0.037 0.000 0.660 435 A CB 1.466 20.327 19.000 -0.231 0.000 1.283 435 A HN -0.120 nan 8.150 nan 0.000 0.430 436 V N 0.247 120.009 119.914 -0.255 0.000 2.588 436 V HA 0.648 4.766 4.120 -0.003 0.000 0.304 436 V C -1.372 174.516 176.094 -0.343 0.000 1.042 436 V CA -0.248 61.965 62.300 -0.146 0.000 0.877 436 V CB 1.217 32.988 31.823 -0.086 0.000 0.996 436 V HN 0.672 nan 8.190 nan 0.000 0.425 437 F N 1.438 121.349 119.950 -0.065 0.000 2.507 437 F HA 0.517 5.042 4.527 -0.003 0.000 0.325 437 F C 0.218 175.998 175.800 -0.034 0.000 1.116 437 F CA -0.683 57.278 58.000 -0.066 0.000 0.930 437 F CB 1.721 40.664 39.000 -0.096 0.000 1.146 437 F HN 0.374 nan 8.300 nan 0.000 0.447 438 D N 2.465 122.947 120.400 0.137 0.000 2.277 438 D HA 0.342 4.980 4.640 -0.003 0.000 0.249 438 D C -0.700 175.673 176.300 0.122 0.000 1.134 438 D CA 0.123 54.184 54.000 0.101 0.000 0.863 438 D CB 1.836 42.675 40.800 0.066 0.000 1.143 438 D HN 0.097 nan 8.370 nan 0.000 0.458 439 V N 3.417 123.389 119.914 0.096 0.000 2.328 439 V HA 0.194 4.312 4.120 -0.003 0.000 0.278 439 V C 0.047 176.194 176.094 0.090 0.000 1.021 439 V CA -0.798 61.554 62.300 0.086 0.000 0.838 439 V CB 1.573 33.431 31.823 0.059 0.000 0.999 439 V HN 0.397 nan 8.190 nan 0.000 0.447 440 D N 3.161 123.627 120.400 0.109 0.000 2.163 440 D HA 0.358 4.996 4.640 -0.003 0.000 0.248 440 D C 1.359 177.758 176.300 0.165 0.000 1.035 440 D CA -0.721 53.348 54.000 0.115 0.000 0.872 440 D CB 1.561 42.425 40.800 0.107 0.000 1.183 440 D HN 0.532 nan 8.370 nan 0.000 0.445 441 R N 2.393 122.969 120.500 0.126 0.000 2.115 441 R HA -0.027 4.311 4.340 -0.003 0.000 0.230 441 R C 0.974 177.310 176.300 0.061 0.000 1.111 441 R CA 0.993 57.165 56.100 0.121 0.000 0.976 441 R CB 0.075 30.406 30.300 0.053 0.000 0.870 441 R HN 0.249 nan 8.270 nan 0.000 0.445 442 K N 0.539 120.969 120.400 0.050 0.000 2.240 442 K HA 0.141 4.459 4.320 -0.003 0.000 0.202 442 K C 1.751 178.423 176.600 0.120 0.000 1.053 442 K CA 0.568 56.837 56.287 -0.029 0.000 0.973 442 K CB 0.414 32.902 32.500 -0.021 0.000 0.924 442 K HN 0.028 nan 8.250 nan 0.000 0.477 443 K N 0.377 120.877 120.400 0.167 0.000 2.418 443 K HA 0.106 4.424 4.320 -0.003 0.000 0.195 443 K C 0.676 177.417 176.600 0.234 0.000 1.035 443 K CA 0.437 56.832 56.287 0.181 0.000 1.003 443 K CB 0.593 33.162 32.500 0.115 0.000 0.793 443 K HN 0.320 nan 8.250 nan 0.000 0.494 444 G N 1.559 110.543 108.800 0.307 0.000 2.584 444 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.229 444 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.229 444 G C -0.453 174.501 174.900 0.090 0.000 1.320 444 G CA -0.751 44.422 45.100 0.121 0.000 0.891 444 G HN 0.097 nan 8.290 nan 0.000 0.573 445 L N 0.417 121.671 121.223 0.053 0.000 2.436 445 L HA 0.585 4.923 4.340 -0.003 0.000 0.265 445 L C 0.598 177.597 176.870 0.214 0.000 1.168 445 L CA 0.115 55.039 54.840 0.139 0.000 0.815 445 L CB 1.155 43.298 42.059 0.139 0.000 1.109 445 L HN 0.700 nan 8.230 nan 0.000 0.462 446 T N 2.888 117.586 114.554 0.240 0.000 3.143 446 T HA 0.263 4.611 4.350 -0.003 0.000 0.312 446 T C -0.747 174.022 174.700 0.115 0.000 0.986 446 T CA -0.500 61.715 62.100 0.192 0.000 1.024 446 T CB 1.390 70.329 68.868 0.118 0.000 1.030 446 T HN 0.213 nan 8.240 nan 0.000 0.448 447 L N 5.864 127.114 121.223 0.046 0.000 2.385 447 L HA 0.430 4.768 4.340 -0.003 0.000 0.281 447 L C 0.991 177.773 176.870 -0.147 0.000 1.106 447 L CA 0.214 54.888 54.840 -0.277 0.000 0.856 447 L CB -0.191 41.667 42.059 -0.334 0.000 1.186 447 L HN 0.781 nan 8.230 nan 0.000 0.453 448 I N 0.147 120.614 120.570 -0.172 0.000 3.616 448 I HA 0.364 4.532 4.170 -0.003 0.000 0.296 448 I C 0.356 176.417 176.117 -0.093 0.000 1.226 448 I CA -0.036 61.212 61.300 -0.087 0.000 1.394 448 I CB 0.138 38.110 38.000 -0.047 0.000 1.171 448 I HN 0.463 nan 8.210 nan 0.000 0.442 449 E N 1.256 121.374 120.200 -0.137 0.000 2.393 449 E HA 0.722 5.070 4.350 -0.003 0.000 0.265 449 E C -1.665 174.853 176.600 -0.136 0.000 0.941 449 E CA -0.970 55.370 56.400 -0.099 0.000 0.801 449 E CB 3.141 32.806 29.700 -0.058 0.000 1.313 449 E HN 0.046 nan 8.360 nan 0.000 0.435 450 L N 0.927 122.113 121.223 -0.060 0.000 2.676 450 L HA 0.244 4.582 4.340 -0.003 0.000 0.262 450 L C -1.478 175.431 176.870 0.065 0.000 0.932 450 L CA -0.258 54.559 54.840 -0.039 0.000 0.932 450 L CB 1.317 43.334 42.059 -0.069 0.000 1.355 450 L HN 0.695 nan 8.230 nan 0.000 0.421 451 W N 4.222 125.469 121.300 -0.089 0.000 2.148 451 W HA 0.073 4.731 4.660 -0.003 0.000 0.347 451 W C 0.290 176.779 176.519 -0.051 0.000 1.288 451 W CA -0.017 57.291 57.345 -0.062 0.000 1.252 451 W CB 1.052 30.480 29.460 -0.053 0.000 1.156 451 W HN 0.763 nan 8.180 nan 0.000 0.580 452 E N 2.279 121.879 120.200 -1.000 0.000 2.515 452 E HA 0.015 4.364 4.350 -0.003 0.000 0.201 452 E C 1.186 177.425 176.600 -0.602 0.000 1.071 452 E CA 0.439 56.356 56.400 -0.804 0.000 0.880 452 E CB -0.331 28.825 29.700 -0.908 0.000 0.828 452 E HN 0.423 nan 8.360 nan 0.000 0.540 453 G N 0.826 109.330 108.800 -0.495 0.000 3.209 453 G HA2 0.391 4.349 3.960 -0.003 0.000 0.274 453 G HA3 0.391 4.349 3.960 -0.003 0.000 0.274 453 G C -0.267 174.628 174.900 -0.009 0.000 0.850 453 G CA -0.445 44.624 45.100 -0.051 0.000 1.907 453 G HN 0.044 nan 8.290 nan 0.000 0.591 454 L N -0.474 120.712 121.223 -0.062 0.000 7.836 454 L HA -0.215 4.123 4.340 -0.003 0.000 0.064 454 L C 1.192 178.050 176.870 -0.019 0.000 1.275 454 L CA 1.747 56.568 54.840 -0.031 0.000 1.424 454 L CB -1.456 40.601 42.059 -0.004 0.000 2.916 454 L HN 0.739 nan 8.230 nan 0.000 1.197 455 T N -4.317 110.240 114.554 0.005 0.000 2.762 455 T HA 0.667 5.015 4.350 -0.003 0.000 0.272 455 T C 0.773 175.509 174.700 0.059 0.000 0.982 455 T CA -0.227 61.884 62.100 0.017 0.000 1.013 455 T CB 1.104 69.981 68.868 0.015 0.000 1.309 455 T HN 0.439 nan 8.240 nan 0.000 0.572 456 V N 1.387 121.352 119.914 0.086 0.000 2.867 456 V HA -0.086 4.032 4.120 -0.003 0.000 0.260 456 V C 1.958 178.164 176.094 0.186 0.000 1.099 456 V CA 1.906 64.317 62.300 0.184 0.000 1.122 456 V CB -0.964 30.951 31.823 0.153 0.000 0.708 456 V HN 0.777 nan 8.190 nan 0.000 0.490 457 D N 0.047 120.506 120.400 0.099 0.000 2.162 457 D HA -0.092 4.546 4.640 -0.003 0.000 0.203 457 D C 1.825 178.180 176.300 0.091 0.000 0.967 457 D CA 1.097 55.144 54.000 0.078 0.000 0.840 457 D CB -0.208 40.617 40.800 0.042 0.000 0.972 457 D HN 0.426 nan 8.370 nan 0.000 0.482 458 D N 0.399 120.844 120.400 0.074 0.000 2.144 458 D HA -0.085 4.553 4.640 -0.003 0.000 0.199 458 D C 2.009 178.343 176.300 0.056 0.000 0.984 458 D CA 0.418 54.450 54.000 0.053 0.000 0.834 458 D CB 0.023 40.839 40.800 0.026 0.000 0.955 458 D HN 0.137 nan 8.370 nan 0.000 0.465 459 I N 0.445 121.073 120.570 0.097 0.000 2.439 459 I HA -0.147 4.021 4.170 -0.003 0.000 0.251 459 I C 2.102 178.412 176.117 0.322 0.000 1.139 459 I CA 0.885 62.258 61.300 0.122 0.000 1.438 459 I CB -0.606 37.440 38.000 0.077 0.000 1.085 459 I HN -0.057 nan 8.210 nan 0.000 0.427 460 K N 2.011 122.638 120.400 0.378 0.000 2.063 460 K HA -0.176 4.142 4.320 -0.003 0.000 0.208 460 K C 1.791 178.484 176.600 0.156 0.000 1.048 460 K CA 1.434 57.898 56.287 0.295 0.000 0.928 460 K CB -0.078 32.485 32.500 0.105 0.000 0.713 460 K HN 0.428 nan 8.250 nan 0.000 0.442 461 K N -1.522 118.953 120.400 0.125 0.000 2.387 461 K HA 0.198 4.516 4.320 -0.003 0.000 0.198 461 K C 0.692 177.391 176.600 0.166 0.000 1.022 461 K CA 0.399 56.760 56.287 0.123 0.000 1.128 461 K CB 0.814 33.379 32.500 0.108 0.000 0.853 461 K HN -0.142 nan 8.250 nan 0.000 0.523 462 S N 0.384 116.150 115.700 0.110 0.000 2.540 462 S HA 0.093 4.561 4.470 -0.003 0.000 0.222 462 S C -0.142 174.493 174.600 0.058 0.000 1.008 462 S CA -0.232 58.055 58.200 0.146 0.000 0.939 462 S CB 0.839 64.053 63.200 0.023 0.000 0.865 462 S HN 0.265 nan 8.310 nan 0.000 0.499 463 T N 1.091 115.597 114.554 -0.079 0.000 2.786 463 T HA 0.421 4.769 4.350 -0.003 0.000 0.283 463 T C 1.067 175.504 174.700 -0.439 0.000 0.992 463 T CA -0.527 61.464 62.100 -0.182 0.000 0.954 463 T CB 1.595 70.508 68.868 0.076 0.000 0.934 463 T HN 0.196 nan 8.240 nan 0.000 0.440 464 G N 1.329 109.796 108.800 -0.555 0.000 2.882 464 G HA2 0.183 4.141 3.960 -0.003 0.000 0.206 464 G HA3 0.183 4.141 3.960 -0.003 0.000 0.206 464 G C 0.654 175.503 174.900 -0.085 0.000 1.155 464 G CA 0.022 44.960 45.100 -0.269 0.000 0.800 464 G HN 0.918 nan 8.290 nan 0.000 0.524 465 C N -0.290 118.964 119.300 -0.077 0.000 2.994 465 C HA 0.705 5.163 4.460 -0.003 0.000 0.304 465 C C -0.314 174.703 174.990 0.045 0.000 1.273 465 C CA -1.518 57.481 59.018 -0.032 0.000 1.537 465 C CB 1.918 29.612 27.740 -0.076 0.000 2.001 465 C HN 0.348 nan 8.230 nan 0.000 0.471 466 D N 0.550 120.951 120.400 0.001 0.000 2.344 466 D HA 0.539 5.177 4.640 -0.003 0.000 0.244 466 D C -0.507 175.832 176.300 0.065 0.000 1.134 466 D CA 0.033 54.002 54.000 -0.052 0.000 0.930 466 D CB 0.847 41.584 40.800 -0.104 0.000 1.175 466 D HN 0.796 nan 8.370 nan 0.000 0.437 467 F N -2.319 117.656 119.950 0.042 0.000 2.591 467 F HA 0.683 5.208 4.527 -0.003 0.000 0.309 467 F C -0.763 175.080 175.800 0.071 0.000 1.098 467 F CA -1.568 56.482 58.000 0.084 0.000 0.937 467 F CB 1.118 40.248 39.000 0.216 0.000 1.250 467 F HN 0.473 nan 8.300 nan 0.000 0.447 468 A N 2.070 125.029 122.820 0.231 0.000 2.388 468 A HA 0.638 4.956 4.320 -0.003 0.000 0.257 468 A C -0.631 177.097 177.584 0.239 0.000 1.095 468 A CA -0.581 51.543 52.037 0.146 0.000 0.791 468 A CB 0.533 19.599 19.000 0.109 0.000 1.029 468 A HN 0.770 nan 8.150 nan 0.000 0.489 469 V N 2.502 122.507 119.914 0.152 0.000 2.394 469 V HA 0.347 4.465 4.120 -0.003 0.000 0.282 469 V C 0.832 176.971 176.094 0.076 0.000 1.031 469 V CA -0.432 61.955 62.300 0.145 0.000 0.881 469 V CB 1.273 33.168 31.823 0.120 0.000 0.982 469 V HN 0.937 nan 8.190 nan 0.000 0.451 470 S N 5.516 121.249 115.700 0.055 0.000 2.549 470 S HA 0.267 4.735 4.470 -0.003 0.000 0.279 470 S C -1.167 173.446 174.600 0.021 0.000 1.321 470 S CA -1.006 57.214 58.200 0.033 0.000 1.054 470 S CB 1.181 64.393 63.200 0.020 0.000 0.899 470 S HN 0.640 nan 8.310 nan 0.000 0.497 471 P HA -0.056 nan 4.420 nan 0.000 0.216 471 P C 0.387 177.691 177.300 0.005 0.000 1.150 471 P CA 1.182 64.289 63.100 0.011 0.000 0.843 471 P CB 0.120 31.827 31.700 0.011 0.000 0.787 472 K N -1.039 119.363 120.400 0.005 0.000 2.551 472 K HA 0.073 4.391 4.320 -0.003 0.000 0.192 472 K C 0.478 177.074 176.600 -0.007 0.000 1.027 472 K CA -0.254 56.033 56.287 -0.001 0.000 1.059 472 K CB -0.927 31.573 32.500 0.001 0.000 0.831 472 K HN 0.058 nan 8.250 nan 0.000 0.508 473 L N 1.737 122.955 121.223 -0.008 0.000 2.573 473 L HA 0.001 4.339 4.340 -0.003 0.000 0.290 473 L C 0.003 176.859 176.870 -0.022 0.000 1.247 473 L CA 0.841 55.670 54.840 -0.019 0.000 0.876 473 L CB 0.053 42.103 42.059 -0.014 0.000 1.123 473 L HN 0.286 nan 8.230 nan 0.000 0.505 474 I N 1.137 121.689 120.570 -0.030 0.000 3.279 474 I HA 0.691 4.859 4.170 -0.003 0.000 0.315 474 I C -2.660 173.438 176.117 -0.032 0.000 1.187 474 I CA -2.601 58.683 61.300 -0.028 0.000 0.953 474 I CB 1.722 39.710 38.000 -0.021 0.000 1.279 474 I HN 0.359 nan 8.210 nan 0.000 0.465 475 P HA 0.230 nan 4.420 nan 0.000 0.274 475 P C -0.761 176.548 177.300 0.015 0.000 1.246 475 P CA -0.461 62.623 63.100 -0.028 0.000 0.795 475 P CB 0.527 32.193 31.700 -0.056 0.000 1.006 476 M N 1.763 121.412 119.600 0.083 0.000 2.217 476 M HA 0.074 4.552 4.480 -0.003 0.000 0.354 476 M C 0.020 176.409 176.300 0.149 0.000 1.225 476 M CA 0.243 55.625 55.300 0.137 0.000 1.137 476 M CB 0.205 32.964 32.600 0.264 0.000 1.576 476 M HN 0.323 nan 8.290 nan 0.000 0.461 477 Q N 2.928 122.774 119.800 0.078 0.000 2.256 477 Q HA 0.352 4.690 4.340 -0.003 0.000 0.232 477 Q C -1.055 174.984 176.000 0.064 0.000 0.965 477 Q CA -0.661 55.178 55.803 0.060 0.000 0.908 477 Q CB 1.200 29.949 28.738 0.018 0.000 1.209 477 Q HN 0.561 nan 8.270 nan 0.000 0.489 478 Q N 1.204 121.039 119.800 0.059 0.000 2.315 478 Q HA 0.317 4.655 4.340 -0.003 0.000 0.273 478 Q C -1.435 174.586 176.000 0.035 0.000 1.053 478 Q CA -0.837 54.992 55.803 0.044 0.000 0.817 478 Q CB 2.185 30.980 28.738 0.096 0.000 1.326 478 Q HN 0.488 nan 8.270 nan 0.000 0.423 479 L N 2.883 124.119 121.223 0.023 0.000 2.369 479 L HA 0.359 4.697 4.340 -0.003 0.000 0.279 479 L C -0.342 176.582 176.870 0.089 0.000 1.108 479 L CA 1.148 56.021 54.840 0.055 0.000 0.852 479 L CB -0.001 42.102 42.059 0.074 0.000 1.169 479 L HN 0.515 nan 8.230 nan 0.000 0.452 480 E N 0.000 120.243 120.200 0.072 0.000 2.725 480 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 480 E CA 0.000 56.441 56.400 0.069 0.000 0.976 480 E CB 0.000 29.746 29.700 0.077 0.000 0.812 480 E HN 0.000 nan 8.360 nan 0.000 0.440