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 1ooy_1_B DATA FIRST_RESID 1 DATA SEQUENCE TKFYTDAVEA VKDIPNGATV LVGGFGLCGI PENLIGALLK TGVKELTAVS DATA SEQUENCE NNAGVDNFGL GLLLQSKQIK RMISSYVGEN AEFERQYLAG ELEVELTPQG DATA SEQUENCE TLAERIRAGG AGVPAFYTST GYGTLVQEGG SPIKYNKDGS IAIASKPREV DATA SEQUENCE REFNGQHFIL EEAIRGDFAL VKAWKADQAG NVTFRKSARN FNLPMCKAAE DATA SEQUENCE TTVVEVEEIV DIGSFAPEDI HIPKIYVHRL VKGEKYEKRI ERLSVRKEXX DATA SEQUENCE XXXXXXXXXX XVRERIIKRA 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 PKLIPMQQVT T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.728 174.700 0.047 0.000 1.109 1 T CA 0.000 62.114 62.100 0.023 0.000 1.349 1 T CB 0.000 68.796 68.868 -0.120 0.000 0.612 2 K N 2.572 122.993 120.400 0.035 0.000 2.213 2 K HA 0.656 4.973 4.320 -0.005 0.000 0.270 2 K C -1.139 175.467 176.600 0.009 0.000 1.002 2 K CA -0.612 55.717 56.287 0.070 0.000 0.868 2 K CB 0.508 33.057 32.500 0.082 0.000 1.093 2 K HN 0.369 nan 8.250 nan 0.000 0.454 3 F N 3.521 123.458 119.950 -0.022 0.000 2.385 3 F HA 0.350 4.874 4.527 -0.004 0.000 0.336 3 F C -0.379 175.353 175.800 -0.113 0.000 1.100 3 F CA -0.202 57.828 58.000 0.049 0.000 1.116 3 F CB 0.767 39.781 39.000 0.024 0.000 1.166 3 F HN 0.406 nan 8.300 nan 0.000 0.511 4 Y N -0.527 119.881 120.300 0.180 0.000 2.499 4 Y HA 0.325 4.873 4.550 -0.003 0.000 0.347 4 Y C 0.990 176.960 175.900 0.116 0.000 0.987 4 Y CA -1.001 57.171 58.100 0.120 0.000 1.044 4 Y CB 2.048 40.554 38.460 0.077 0.000 1.245 4 Y HN 0.602 nan 8.280 nan 0.000 0.461 5 T N -3.493 111.196 114.554 0.227 0.000 3.040 5 T HA 0.140 4.487 4.350 -0.005 0.000 0.250 5 T C -0.267 174.515 174.700 0.137 0.000 1.058 5 T CA 0.148 62.342 62.100 0.155 0.000 0.988 5 T CB 0.035 68.960 68.868 0.096 0.000 0.993 5 T HN 0.465 nan 8.240 nan 0.000 0.519 6 D N 0.260 120.763 120.400 0.171 0.000 2.593 6 D HA 0.675 5.312 4.640 -0.005 0.000 0.251 6 D C 1.085 177.440 176.300 0.091 0.000 1.140 6 D CA -0.382 53.685 54.000 0.112 0.000 0.855 6 D CB 1.677 42.536 40.800 0.100 0.000 1.267 6 D HN 0.011 nan 8.370 nan 0.000 0.532 7 A N 2.907 125.747 122.820 0.034 0.000 1.940 7 A HA -0.125 4.192 4.320 -0.005 0.000 0.219 7 A C 2.047 179.599 177.584 -0.054 0.000 1.176 7 A CA 1.622 53.646 52.037 -0.022 0.000 0.631 7 A CB -0.579 18.404 19.000 -0.030 0.000 0.814 7 A HN 0.512 nan 8.150 nan 0.000 0.446 8 V N 0.238 120.137 119.914 -0.024 0.000 2.407 8 V HA -0.206 3.911 4.120 -0.005 0.000 0.248 8 V C 2.487 178.563 176.094 -0.030 0.000 1.055 8 V CA 2.037 64.316 62.300 -0.034 0.000 1.049 8 V CB -0.683 31.131 31.823 -0.015 0.000 0.662 8 V HN 0.513 nan 8.190 nan 0.000 0.455 9 E N 0.424 120.641 120.200 0.029 0.000 2.153 9 E HA -0.156 4.191 4.350 -0.005 0.000 0.194 9 E C 2.284 178.859 176.600 -0.043 0.000 0.988 9 E CA 1.406 57.866 56.400 0.099 0.000 0.811 9 E CB -0.407 29.465 29.700 0.286 0.000 0.746 9 E HN 0.598 nan 8.360 nan 0.000 0.466 10 A N 0.757 123.375 122.820 -0.337 0.000 2.119 10 A HA -0.056 4.261 4.320 -0.005 0.000 0.217 10 A C 2.065 179.446 177.584 -0.339 0.000 1.153 10 A CA 1.354 52.925 52.037 -0.776 0.000 0.692 10 A CB 0.009 18.555 19.000 -0.756 0.000 0.799 10 A HN 0.172 nan 8.150 nan 0.000 0.458 11 V N -3.124 116.661 119.914 -0.215 0.000 3.330 11 V HA 0.175 4.292 4.120 -0.005 0.000 0.309 11 V C 1.348 177.311 176.094 -0.218 0.000 1.481 11 V CA 0.537 62.698 62.300 -0.232 0.000 1.068 11 V CB -0.509 31.183 31.823 -0.219 0.000 0.935 11 V HN 0.568 nan 8.190 nan 0.000 0.453 12 K N 2.030 122.358 120.400 -0.121 0.000 2.362 12 K HA -0.125 4.192 4.320 -0.005 0.000 0.200 12 K C 1.139 177.690 176.600 -0.081 0.000 1.046 12 K CA 1.779 58.017 56.287 -0.082 0.000 0.952 12 K CB -0.350 32.136 32.500 -0.023 0.000 0.753 12 K HN 0.625 nan 8.250 nan 0.000 0.466 13 D N 1.216 121.568 120.400 -0.079 0.000 2.340 13 D HA 0.032 4.668 4.640 -0.005 0.000 0.217 13 D C 0.456 176.689 176.300 -0.111 0.000 1.081 13 D CA -0.304 53.683 54.000 -0.021 0.000 0.842 13 D CB -0.203 40.661 40.800 0.107 0.000 0.934 13 D HN 0.249 nan 8.370 nan 0.000 0.511 14 I N 2.862 123.179 120.570 -0.421 0.000 2.517 14 I HA 0.084 4.251 4.170 -0.005 0.000 0.285 14 I C -1.809 174.193 176.117 -0.192 0.000 1.106 14 I CA -1.410 59.519 61.300 -0.620 0.000 1.402 14 I CB 0.594 38.114 38.000 -0.799 0.000 1.399 14 I HN -0.165 nan 8.210 nan 0.000 0.535 15 P HA 0.138 nan 4.420 nan 0.000 0.276 15 P C -0.917 176.375 177.300 -0.012 0.000 1.244 15 P CA -0.599 62.502 63.100 0.003 0.000 0.801 15 P CB 0.596 32.332 31.700 0.060 0.000 1.006 16 N N 0.116 118.810 118.700 -0.009 0.000 2.441 16 N HA 0.181 4.918 4.740 -0.005 0.000 0.251 16 N C 1.599 177.113 175.510 0.006 0.000 1.242 16 N CA 1.395 54.439 53.050 -0.010 0.000 0.898 16 N CB -0.386 38.096 38.487 -0.007 0.000 1.100 16 N HN 0.800 nan 8.380 nan 0.000 0.443 17 G N -0.762 108.041 108.800 0.004 0.000 2.184 17 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.264 17 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.264 17 G C 0.348 175.266 174.900 0.030 0.000 0.975 17 G CA 0.456 45.565 45.100 0.015 0.000 0.642 17 G HN 0.931 nan 8.290 nan 0.000 0.536 18 A N -0.202 122.641 122.820 0.039 0.000 2.448 18 A HA 0.610 4.927 4.320 -0.005 0.000 0.239 18 A C 0.738 178.364 177.584 0.071 0.000 1.080 18 A CA 1.295 53.381 52.037 0.082 0.000 0.779 18 A CB 0.332 19.406 19.000 0.123 0.000 1.026 18 A HN 0.765 nan 8.150 nan 0.000 0.499 19 T N 1.512 116.121 114.554 0.092 0.000 2.744 19 T HA 0.493 4.840 4.350 -0.005 0.000 0.291 19 T C -0.495 174.269 174.700 0.106 0.000 0.957 19 T CA -0.134 62.009 62.100 0.071 0.000 1.002 19 T CB 0.540 69.442 68.868 0.056 0.000 0.919 19 T HN 0.435 nan 8.240 nan 0.000 0.468 20 V N 5.706 125.667 119.914 0.078 0.000 2.444 20 V HA 0.423 4.540 4.120 -0.005 0.000 0.294 20 V C -0.085 176.044 176.094 0.058 0.000 1.022 20 V CA -0.979 61.380 62.300 0.098 0.000 0.850 20 V CB 1.550 33.410 31.823 0.061 0.000 0.992 20 V HN 0.744 nan 8.190 nan 0.000 0.426 21 L N 5.085 126.351 121.223 0.071 0.000 2.326 21 L HA 0.626 4.963 4.340 -0.005 0.000 0.278 21 L C -0.530 176.363 176.870 0.038 0.000 1.092 21 L CA -0.563 54.302 54.840 0.042 0.000 0.810 21 L CB 1.310 43.402 42.059 0.054 0.000 1.153 21 L HN 0.349 nan 8.230 nan 0.000 0.439 22 V N 1.953 121.870 119.914 0.005 0.000 2.483 22 V HA 0.473 4.590 4.120 -0.005 0.000 0.297 22 V C 0.688 176.785 176.094 0.005 0.000 1.027 22 V CA -0.634 61.668 62.300 0.003 0.000 0.855 22 V CB 1.470 33.276 31.823 -0.028 0.000 0.995 22 V HN 0.907 nan 8.190 nan 0.000 0.424 23 G N 2.366 111.197 108.800 0.052 0.000 2.634 23 G HA2 0.613 4.570 3.960 -0.005 0.000 0.255 23 G HA3 0.613 4.570 3.960 -0.005 0.000 0.255 23 G C 0.252 175.200 174.900 0.080 0.000 1.205 23 G CA 0.355 45.511 45.100 0.094 0.000 0.884 23 G HN 1.676 nan 8.290 nan 0.000 0.549 24 G N -1.614 107.271 108.800 0.141 0.000 2.465 24 G HA2 0.389 4.346 3.960 -0.005 0.000 0.681 24 G HA3 0.389 4.346 3.960 -0.005 0.000 0.681 24 G C -1.247 173.773 174.900 0.201 0.000 1.340 24 G CA -0.503 44.684 45.100 0.144 0.000 0.884 24 G HN 1.329 nan 8.290 nan 0.000 0.650 25 F N 2.645 122.652 119.950 0.094 0.000 2.499 25 F HA 0.620 5.144 4.527 -0.005 0.000 0.333 25 F C 0.997 176.844 175.800 0.079 0.000 1.138 25 F CA 1.373 59.440 58.000 0.111 0.000 0.945 25 F CB 1.250 40.337 39.000 0.146 0.000 1.181 25 F HN 2.238 nan 8.300 nan 0.000 0.435 26 G N 5.046 113.625 108.800 -0.369 0.000 2.583 26 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.292 26 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.292 26 G C 0.272 175.181 174.900 0.014 0.000 1.203 26 G CA 0.275 45.283 45.100 -0.152 0.000 0.987 26 G HN 0.817 nan 8.290 nan 0.000 0.554 27 L N 0.300 121.581 121.223 0.098 0.000 2.741 27 L HA 0.333 4.670 4.340 -0.005 0.000 0.237 27 L C 1.064 178.030 176.870 0.161 0.000 1.178 27 L CA -0.325 54.611 54.840 0.161 0.000 0.973 27 L CB 0.447 42.643 42.059 0.229 0.000 1.255 27 L HN 0.514 nan 8.230 nan 0.000 0.498 28 C N 1.493 120.887 119.300 0.157 0.000 2.265 28 C HA 0.598 5.055 4.460 -0.005 0.000 0.332 28 C C 1.529 176.598 174.990 0.132 0.000 1.248 28 C CA 0.262 59.365 59.018 0.142 0.000 1.727 28 C CB -0.823 27.021 27.740 0.173 0.000 2.348 28 C HN 0.856 nan 8.230 nan 0.000 0.519 29 G N 5.932 114.790 108.800 0.096 0.000 2.182 29 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.248 29 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.248 29 G C -0.155 174.815 174.900 0.118 0.000 1.042 29 G CA 0.425 45.587 45.100 0.103 0.000 0.775 29 G HN 1.338 nan 8.290 nan 0.000 0.501 30 I N -1.846 118.790 120.570 0.110 0.000 2.440 30 I HA 0.642 4.809 4.170 -0.005 0.000 0.294 30 I C -1.952 174.222 176.117 0.095 0.000 0.995 30 I CA -3.138 58.206 61.300 0.073 0.000 1.306 30 I CB 1.759 39.766 38.000 0.011 0.000 1.407 30 I HN -0.077 nan 8.210 nan 0.000 0.501 31 P HA 0.184 nan 4.420 nan 0.000 0.238 31 P C -0.013 177.303 177.300 0.027 0.000 1.794 31 P CA -0.049 63.109 63.100 0.097 0.000 1.088 31 P CB 0.656 32.398 31.700 0.071 0.000 1.923 32 E N 1.879 122.113 120.200 0.055 0.000 2.058 32 E HA -0.188 4.159 4.350 -0.005 0.000 0.194 32 E C 1.641 178.179 176.600 -0.104 0.000 0.997 32 E CA 1.272 57.618 56.400 -0.090 0.000 0.801 32 E CB -0.067 29.633 29.700 0.000 0.000 0.746 32 E HN 0.468 nan 8.360 nan 0.000 0.450 33 N N 0.564 119.211 118.700 -0.090 0.000 2.188 33 N HA -0.113 4.624 4.740 -0.005 0.000 0.184 33 N C 2.042 177.512 175.510 -0.066 0.000 1.018 33 N CA 0.839 53.825 53.050 -0.106 0.000 0.858 33 N CB -0.072 38.331 38.487 -0.140 0.000 0.989 33 N HN 0.165 nan 8.380 nan 0.000 0.426 34 L N 0.887 122.088 121.223 -0.036 0.000 2.093 34 L HA -0.046 4.291 4.340 -0.005 0.000 0.208 34 L C 2.265 179.096 176.870 -0.066 0.000 1.085 34 L CA 0.694 55.508 54.840 -0.045 0.000 0.755 34 L CB -0.312 41.735 42.059 -0.020 0.000 0.904 34 L HN 0.066 nan 8.230 nan 0.000 0.435 35 I N -0.042 120.483 120.570 -0.076 0.000 2.252 35 I HA -0.191 3.976 4.170 -0.005 0.000 0.245 35 I C 2.597 178.659 176.117 -0.092 0.000 1.102 35 I CA 1.391 62.634 61.300 -0.095 0.000 1.385 35 I CB -0.672 37.246 38.000 -0.136 0.000 1.064 35 I HN 0.255 nan 8.210 nan 0.000 0.414 36 G N 0.340 109.085 108.800 -0.092 0.000 2.422 36 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.218 36 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.218 36 G C 1.829 176.694 174.900 -0.059 0.000 1.146 36 G CA 0.784 45.841 45.100 -0.071 0.000 0.769 36 G HN 0.490 nan 8.290 nan 0.000 0.547 37 A N 0.507 123.288 122.820 -0.064 0.000 1.930 37 A HA 0.169 4.486 4.320 -0.005 0.000 0.217 37 A C 2.364 179.906 177.584 -0.070 0.000 1.175 37 A CA 0.917 52.917 52.037 -0.062 0.000 0.627 37 A CB -0.287 18.672 19.000 -0.068 0.000 0.815 37 A HN 0.336 nan 8.150 nan 0.000 0.443 38 L N -0.615 120.561 121.223 -0.080 0.000 2.141 38 L HA -0.131 4.206 4.340 -0.005 0.000 0.209 38 L C 2.435 179.266 176.870 -0.065 0.000 1.094 38 L CA 0.905 55.694 54.840 -0.085 0.000 0.763 38 L CB -0.646 41.359 42.059 -0.090 0.000 0.908 38 L HN 0.401 nan 8.230 nan 0.000 0.437 39 L N -0.189 121.001 121.223 -0.056 0.000 2.131 39 L HA -0.227 4.110 4.340 -0.005 0.000 0.210 39 L C 2.540 179.389 176.870 -0.035 0.000 1.092 39 L CA 1.407 56.222 54.840 -0.041 0.000 0.759 39 L CB -0.354 41.684 42.059 -0.034 0.000 0.903 39 L HN 0.268 nan 8.230 nan 0.000 0.435 40 K N -0.728 119.650 120.400 -0.037 0.000 2.186 40 K HA -0.062 4.255 4.320 -0.005 0.000 0.202 40 K C 2.094 178.674 176.600 -0.033 0.000 1.052 40 K CA 1.583 57.852 56.287 -0.030 0.000 0.965 40 K CB -0.136 32.348 32.500 -0.027 0.000 0.746 40 K HN 0.416 nan 8.250 nan 0.000 0.457 41 T N -2.219 112.307 114.554 -0.046 0.000 2.985 41 T HA 0.044 4.391 4.350 -0.005 0.000 0.266 41 T C 1.644 176.317 174.700 -0.044 0.000 1.076 41 T CA 0.849 62.919 62.100 -0.050 0.000 1.135 41 T CB -0.141 68.683 68.868 -0.074 0.000 0.890 41 T HN 0.345 nan 8.240 nan 0.000 0.480 42 G N 0.828 109.601 108.800 -0.044 0.000 2.168 42 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.263 42 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.263 42 G C 0.286 175.162 174.900 -0.040 0.000 0.977 42 G CA 0.186 45.264 45.100 -0.036 0.000 0.659 42 G HN 1.004 nan 8.290 nan 0.000 0.533 43 V N 0.571 120.451 119.914 -0.056 0.000 2.752 43 V HA 0.394 4.511 4.120 -0.005 0.000 0.306 43 V C 0.554 176.621 176.094 -0.045 0.000 1.099 43 V CA 0.511 62.775 62.300 -0.059 0.000 1.240 43 V CB 0.740 32.506 31.823 -0.095 0.000 0.887 43 V HN 0.357 nan 8.190 nan 0.000 0.499 44 K N 4.025 124.405 120.400 -0.033 0.000 2.316 44 K HA 0.473 4.790 4.320 -0.005 0.000 0.234 44 K C 0.277 176.867 176.600 -0.017 0.000 1.054 44 K CA -0.743 55.530 56.287 -0.023 0.000 0.879 44 K CB 0.840 33.330 32.500 -0.017 0.000 1.252 44 K HN 0.724 nan 8.250 nan 0.000 0.471 45 E N 0.810 121.003 120.200 -0.012 0.000 2.403 45 E HA -0.231 4.115 4.350 -0.005 0.000 0.241 45 E C -0.484 176.114 176.600 -0.004 0.000 1.201 45 E CA 0.277 56.674 56.400 -0.006 0.000 0.721 45 E CB -1.611 28.087 29.700 -0.003 0.000 1.245 45 E HN 0.305 nan 8.360 nan 0.000 0.392 46 L N 0.307 121.525 121.223 -0.009 0.000 2.436 46 L HA 0.175 4.512 4.340 -0.005 0.000 0.265 46 L C 0.943 177.813 176.870 0.000 0.000 1.168 46 L CA 0.206 55.043 54.840 -0.005 0.000 0.815 46 L CB 0.747 42.797 42.059 -0.015 0.000 1.109 46 L HN -0.077 nan 8.230 nan 0.000 0.462 47 T N 2.256 116.814 114.554 0.008 0.000 2.781 47 T HA 0.477 4.824 4.350 -0.005 0.000 0.305 47 T C 0.006 174.708 174.700 0.004 0.000 1.001 47 T CA -0.438 61.665 62.100 0.006 0.000 0.950 47 T CB 1.000 69.875 68.868 0.011 0.000 0.955 47 T HN 0.642 nan 8.240 nan 0.000 0.471 48 A N 3.866 126.681 122.820 -0.008 0.000 2.252 48 A HA 0.612 4.929 4.320 -0.005 0.000 0.309 48 A C 0.037 177.600 177.584 -0.036 0.000 1.285 48 A CA -0.578 51.448 52.037 -0.018 0.000 0.900 48 A CB 0.408 19.392 19.000 -0.026 0.000 1.157 48 A HN 0.663 nan 8.150 nan 0.000 0.536 49 V N 3.043 122.937 119.914 -0.034 0.000 2.353 49 V HA 0.532 4.649 4.120 -0.005 0.000 0.264 49 V C 0.428 176.459 176.094 -0.104 0.000 1.049 49 V CA 0.136 62.400 62.300 -0.060 0.000 0.896 49 V CB 0.558 32.365 31.823 -0.025 0.000 1.025 49 V HN 0.879 nan 8.190 nan 0.000 0.475 50 S N 3.634 119.232 115.700 -0.170 0.000 2.614 50 S HA 0.320 4.787 4.470 -0.005 0.000 0.275 50 S C 0.710 175.105 174.600 -0.341 0.000 1.161 50 S CA -0.659 57.407 58.200 -0.222 0.000 0.969 50 S CB 1.506 64.617 63.200 -0.149 0.000 1.059 50 S HN 0.713 nan 8.310 nan 0.000 0.482 51 N N 4.462 122.838 118.700 -0.540 0.000 2.094 51 N HA -0.058 4.679 4.740 -0.005 0.000 0.191 51 N C 0.286 175.586 175.510 -0.350 0.000 1.023 51 N CA 1.944 54.630 53.050 -0.607 0.000 0.857 51 N CB -0.099 37.919 38.487 -0.782 0.000 1.013 51 N HN 0.755 nan 8.380 nan 0.000 0.426 52 N N -2.404 116.111 118.700 -0.309 0.000 2.966 52 N HA 0.584 5.321 4.740 -0.005 0.000 0.314 52 N C -0.980 174.365 175.510 -0.275 0.000 1.397 52 N CA -0.341 52.535 53.050 -0.290 0.000 0.776 52 N CB 1.307 39.632 38.487 -0.270 0.000 1.576 52 N HN 0.041 nan 8.380 nan 0.000 0.592 53 A N -0.066 122.564 122.820 -0.315 0.000 2.545 53 A HA 0.615 4.932 4.320 -0.005 0.000 0.277 53 A C 1.031 178.531 177.584 -0.139 0.000 1.301 53 A CA 0.285 52.166 52.037 -0.261 0.000 0.935 53 A CB -1.223 17.490 19.000 -0.478 0.000 1.093 53 A HN 0.907 nan 8.150 nan 0.000 0.519 54 G N -0.414 108.319 108.800 -0.112 0.000 2.582 54 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.288 54 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.288 54 G C 0.460 175.360 174.900 -0.000 0.000 1.247 54 G CA 1.282 46.364 45.100 -0.030 0.000 0.972 54 G HN 1.841 nan 8.290 nan 0.000 0.557 55 V N -3.745 116.212 119.914 0.071 0.000 3.119 55 V HA 0.738 4.855 4.120 -0.005 0.000 0.311 55 V C 0.043 176.192 176.094 0.091 0.000 1.259 55 V CA -0.472 61.871 62.300 0.072 0.000 1.067 55 V CB 1.493 33.371 31.823 0.091 0.000 1.123 55 V HN 0.806 nan 8.190 nan 0.000 0.463 56 D N 1.685 122.134 120.400 0.081 0.000 2.493 56 D HA 0.049 4.686 4.640 -0.005 0.000 0.240 56 D C 0.686 177.052 176.300 0.109 0.000 1.142 56 D CA 1.330 55.380 54.000 0.082 0.000 0.872 56 D CB 0.187 41.025 40.800 0.063 0.000 1.173 56 D HN 0.876 nan 8.370 nan 0.000 0.467 57 N N 0.901 119.662 118.700 0.102 0.000 2.681 57 N HA -0.259 4.478 4.740 -0.005 0.000 0.250 57 N C -1.270 174.384 175.510 0.241 0.000 1.133 57 N CA 0.750 53.874 53.050 0.124 0.000 0.732 57 N CB -0.846 37.701 38.487 0.100 0.000 1.107 57 N HN 0.314 nan 8.380 nan 0.000 0.559 58 F N -0.953 119.003 119.950 0.010 0.000 2.601 58 F HA 0.614 5.138 4.527 -0.005 0.000 0.309 58 F C 1.172 176.977 175.800 0.007 0.000 1.089 58 F CA 0.647 58.654 58.000 0.011 0.000 0.940 58 F CB 1.322 40.331 39.000 0.015 0.000 1.273 58 F HN 0.160 nan 8.300 nan 0.000 0.450 59 G N 3.823 112.263 108.800 -0.601 0.000 2.547 59 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.271 59 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.271 59 G C 0.666 175.458 174.900 -0.180 0.000 1.209 59 G CA 0.009 44.908 45.100 -0.335 0.000 0.959 59 G HN 0.814 nan 8.290 nan 0.000 0.563 60 L N 2.275 123.433 121.223 -0.109 0.000 2.187 60 L HA -0.043 4.294 4.340 -0.005 0.000 0.213 60 L C 3.122 179.970 176.870 -0.036 0.000 1.100 60 L CA 2.962 57.759 54.840 -0.073 0.000 0.765 60 L CB -1.558 40.460 42.059 -0.068 0.000 0.904 60 L HN 0.924 nan 8.230 nan 0.000 0.437 61 G N -0.237 108.552 108.800 -0.018 0.000 2.450 61 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.220 61 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.220 61 G C 1.699 176.610 174.900 0.019 0.000 1.130 61 G CA 0.570 45.687 45.100 0.028 0.000 0.760 61 G HN 0.375 nan 8.290 nan 0.000 0.557 62 L N -0.280 120.935 121.223 -0.014 0.000 2.046 62 L HA 0.005 4.342 4.340 -0.005 0.000 0.208 62 L C 2.788 179.648 176.870 -0.016 0.000 1.077 62 L CA 0.655 55.488 54.840 -0.013 0.000 0.747 62 L CB -0.259 41.767 42.059 -0.054 0.000 0.896 62 L HN 0.194 nan 8.230 nan 0.000 0.432 63 L N -0.978 120.227 121.223 -0.029 0.000 2.291 63 L HA -0.151 4.186 4.340 -0.005 0.000 0.214 63 L C 2.312 179.178 176.870 -0.007 0.000 1.120 63 L CA 0.628 55.453 54.840 -0.025 0.000 0.799 63 L CB -0.268 41.769 42.059 -0.035 0.000 0.925 63 L HN 0.275 nan 8.230 nan 0.000 0.446 64 L N -1.033 120.196 121.223 0.009 0.000 2.072 64 L HA -0.138 4.199 4.340 -0.005 0.000 0.205 64 L C 2.781 179.659 176.870 0.014 0.000 1.079 64 L CA 0.799 55.652 54.840 0.022 0.000 0.752 64 L CB -0.501 41.594 42.059 0.061 0.000 0.906 64 L HN 0.273 nan 8.230 nan 0.000 0.436 65 Q N 0.134 119.945 119.800 0.019 0.000 2.112 65 Q HA -0.202 4.135 4.340 -0.005 0.000 0.206 65 Q C 2.315 178.318 176.000 0.006 0.000 0.987 65 Q CA 2.057 57.870 55.803 0.016 0.000 0.858 65 Q CB -0.453 28.299 28.738 0.023 0.000 0.905 65 Q HN 0.615 nan 8.270 nan 0.000 0.420 66 S N -0.161 115.539 115.700 0.000 0.000 2.607 66 S HA 0.049 4.516 4.470 -0.005 0.000 0.224 66 S C 0.401 174.996 174.600 -0.008 0.000 0.969 66 S CA 0.050 58.247 58.200 -0.005 0.000 0.927 66 S CB -0.043 63.150 63.200 -0.011 0.000 0.772 66 S HN 0.295 nan 8.310 nan 0.000 0.533 67 K N 0.305 120.700 120.400 -0.007 0.000 3.071 67 K HA -0.230 4.087 4.320 -0.005 0.000 0.265 67 K C 0.377 176.970 176.600 -0.012 0.000 1.060 67 K CA 0.970 57.252 56.287 -0.010 0.000 0.767 67 K CB -1.816 30.678 32.500 -0.010 0.000 1.241 67 K HN 0.599 nan 8.250 nan 0.000 0.486 68 Q N -0.033 119.759 119.800 -0.014 0.000 2.360 68 Q HA 0.101 4.438 4.340 -0.005 0.000 0.202 68 Q C 0.186 176.175 176.000 -0.017 0.000 0.915 68 Q CA 0.264 56.056 55.803 -0.019 0.000 0.943 68 Q CB 0.444 29.166 28.738 -0.027 0.000 1.064 68 Q HN 0.250 nan 8.270 nan 0.000 0.511 69 I N 0.757 121.320 120.570 -0.012 0.000 2.354 69 I HA 0.112 4.279 4.170 -0.005 0.000 0.292 69 I C 0.824 176.936 176.117 -0.008 0.000 0.989 69 I CA -0.050 61.245 61.300 -0.009 0.000 1.188 69 I CB 1.551 39.550 38.000 -0.001 0.000 1.342 69 I HN 0.005 nan 8.210 nan 0.000 0.457 70 K N 5.743 126.140 120.400 -0.006 0.000 2.166 70 K HA 0.138 4.455 4.320 -0.005 0.000 0.201 70 K C 0.639 177.236 176.600 -0.004 0.000 1.052 70 K CA 0.596 56.880 56.287 -0.004 0.000 0.969 70 K CB 0.839 33.338 32.500 -0.001 0.000 0.761 70 K HN 0.617 nan 8.250 nan 0.000 0.459 71 R N 0.319 120.816 120.500 -0.004 0.000 2.626 71 R HA 0.320 4.657 4.340 -0.005 0.000 0.274 71 R C -1.586 174.709 176.300 -0.007 0.000 1.031 71 R CA -0.538 55.558 56.100 -0.006 0.000 0.898 71 R CB 1.438 31.736 30.300 -0.003 0.000 1.222 71 R HN 0.008 nan 8.270 nan 0.000 0.455 72 M N 4.201 123.795 119.600 -0.010 0.000 2.456 72 M HA 0.475 4.952 4.480 -0.005 0.000 0.324 72 M C -0.841 175.434 176.300 -0.042 0.000 1.124 72 M CA -1.093 54.196 55.300 -0.018 0.000 0.959 72 M CB 2.034 34.645 32.600 0.018 0.000 1.692 72 M HN 0.344 nan 8.290 nan 0.000 0.444 73 I N 2.052 122.585 120.570 -0.061 0.000 2.411 73 I HA 0.504 4.670 4.170 -0.005 0.000 0.284 73 I C -0.592 175.454 176.117 -0.118 0.000 1.012 73 I CA -0.215 61.044 61.300 -0.070 0.000 1.119 73 I CB 0.762 38.732 38.000 -0.050 0.000 1.261 73 I HN 0.607 nan 8.210 nan 0.000 0.448 74 S N 2.592 118.212 115.700 -0.134 0.000 2.596 74 S HA 0.418 4.885 4.470 -0.005 0.000 0.270 74 S C 0.595 175.101 174.600 -0.156 0.000 1.155 74 S CA -0.439 57.646 58.200 -0.191 0.000 0.827 74 S CB 2.240 65.300 63.200 -0.233 0.000 1.130 74 S HN 0.652 nan 8.310 nan 0.000 0.467 75 S N -0.009 115.601 115.700 -0.150 0.000 2.497 75 S HA 0.270 4.737 4.470 -0.005 0.000 0.221 75 S C -0.149 174.475 174.600 0.039 0.000 1.037 75 S CA 0.065 58.229 58.200 -0.061 0.000 0.920 75 S CB -0.022 63.159 63.200 -0.031 0.000 0.800 75 S HN 0.748 nan 8.310 nan 0.000 0.505 76 Y N 1.138 121.337 120.300 -0.168 0.000 2.399 76 Y HA 0.507 5.054 4.550 -0.005 0.000 0.327 76 Y C -0.599 175.135 175.900 -0.276 0.000 1.111 76 Y CA -1.100 56.910 58.100 -0.150 0.000 1.047 76 Y CB 2.019 40.418 38.460 -0.103 0.000 1.259 76 Y HN 0.095 nan 8.280 nan 0.000 0.434 77 V N 2.805 122.088 119.914 -1.053 0.000 2.991 77 V HA 0.638 4.755 4.120 -0.005 0.000 0.355 77 V C 0.684 176.166 176.094 -1.020 0.000 1.384 77 V CA 0.231 61.876 62.300 -1.092 0.000 1.171 77 V CB 0.017 30.921 31.823 -1.532 0.000 1.190 77 V HN 0.937 nan 8.190 nan 0.000 0.540 78 G N 0.199 108.201 108.800 -1.330 0.000 2.651 78 G HA2 0.479 4.436 3.960 -0.005 0.000 0.260 78 G HA3 0.479 4.436 3.960 -0.005 0.000 0.260 78 G C 0.287 175.039 174.900 -0.247 0.000 1.216 78 G CA 0.196 44.932 45.100 -0.608 0.000 0.913 78 G HN 0.594 nan 8.290 nan 0.000 0.535 79 E N -1.599 118.571 120.200 -0.049 0.000 2.791 79 E HA -0.183 4.164 4.350 -0.005 0.000 0.271 79 E C -0.042 176.559 176.600 0.002 0.000 1.044 79 E CA 1.158 57.564 56.400 0.011 0.000 0.814 79 E CB -1.291 28.439 29.700 0.051 0.000 1.400 79 E HN 0.478 nan 8.360 nan 0.000 0.423 80 N N -0.965 117.738 118.700 0.006 0.000 2.581 80 N HA 0.496 5.233 4.740 -0.005 0.000 0.279 80 N C 0.386 175.979 175.510 0.139 0.000 1.124 80 N CA 0.433 53.521 53.050 0.063 0.000 0.833 80 N CB 0.917 39.432 38.487 0.047 0.000 1.338 80 N HN 0.035 nan 8.380 nan 0.000 0.533 81 A N 2.341 125.220 122.820 0.098 0.000 1.969 81 A HA -0.119 4.198 4.320 -0.005 0.000 0.218 81 A C 1.733 179.371 177.584 0.089 0.000 1.169 81 A CA 1.519 53.610 52.037 0.091 0.000 0.635 81 A CB -0.220 18.812 19.000 0.054 0.000 0.810 81 A HN 0.670 nan 8.150 nan 0.000 0.445 82 E N -0.595 119.659 120.200 0.090 0.000 2.152 82 E HA -0.137 4.210 4.350 -0.005 0.000 0.192 82 E C 1.534 178.166 176.600 0.052 0.000 0.983 82 E CA 1.215 57.650 56.400 0.057 0.000 0.818 82 E CB -0.525 29.207 29.700 0.054 0.000 0.758 82 E HN 0.569 nan 8.360 nan 0.000 0.467 83 F N 1.496 121.447 119.950 0.001 0.000 2.075 83 F HA -0.113 4.411 4.527 -0.005 0.000 0.297 83 F C 2.187 178.019 175.800 0.054 0.000 1.113 83 F CA 2.207 60.206 58.000 -0.002 0.000 1.218 83 F CB -0.436 38.536 39.000 -0.047 0.000 0.984 83 F HN 0.127 nan 8.300 nan 0.000 0.472 84 E N 0.356 120.646 120.200 0.149 0.000 2.085 84 E HA -0.291 4.056 4.350 -0.005 0.000 0.194 84 E C 2.548 179.117 176.600 -0.051 0.000 0.994 84 E CA 1.201 57.663 56.400 0.103 0.000 0.801 84 E CB -0.320 29.493 29.700 0.190 0.000 0.743 84 E HN 0.452 nan 8.360 nan 0.000 0.453 85 R N 0.266 120.740 120.500 -0.043 0.000 2.083 85 R HA -0.191 4.146 4.340 -0.005 0.000 0.237 85 R C 2.373 178.620 176.300 -0.087 0.000 1.137 85 R CA 2.025 58.090 56.100 -0.059 0.000 0.951 85 R CB -0.107 30.174 30.300 -0.033 0.000 0.851 85 R HN 0.291 nan 8.270 nan 0.000 0.434 86 Q N -0.968 118.760 119.800 -0.120 0.000 2.119 86 Q HA -0.211 4.126 4.340 -0.005 0.000 0.201 86 Q C 1.911 177.860 176.000 -0.084 0.000 0.972 86 Q CA 1.434 57.170 55.803 -0.111 0.000 0.847 86 Q CB -0.258 28.398 28.738 -0.136 0.000 0.903 86 Q HN 0.380 nan 8.270 nan 0.000 0.433 87 Y N 1.554 121.624 120.300 -0.383 0.000 2.089 87 Y HA -0.175 4.372 4.550 -0.005 0.000 0.282 87 Y C 1.825 177.682 175.900 -0.071 0.000 1.139 87 Y CA 1.228 59.155 58.100 -0.288 0.000 1.123 87 Y CB -0.497 37.652 38.460 -0.518 0.000 0.980 87 Y HN 0.009 nan 8.280 nan 0.000 0.493 88 L N -0.317 120.798 121.223 -0.180 0.000 2.191 88 L HA -0.154 4.183 4.340 -0.005 0.000 0.212 88 L C 2.429 179.168 176.870 -0.218 0.000 1.103 88 L CA 1.111 55.717 54.840 -0.390 0.000 0.769 88 L CB -0.833 41.021 42.059 -0.341 0.000 0.908 88 L HN 0.280 nan 8.230 nan 0.000 0.438 89 A N -0.478 122.279 122.820 -0.106 0.000 2.238 89 A HA 0.293 4.609 4.320 -0.005 0.000 0.208 89 A C 1.754 179.328 177.584 -0.016 0.000 1.177 89 A CA 0.703 52.703 52.037 -0.063 0.000 0.804 89 A CB -0.335 18.634 19.000 -0.052 0.000 0.823 89 A HN 0.504 nan 8.150 nan 0.000 0.482 90 G N -0.614 108.203 108.800 0.029 0.000 2.143 90 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.248 90 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.248 90 G C 0.408 175.330 174.900 0.036 0.000 0.991 90 G CA 0.647 45.785 45.100 0.062 0.000 0.689 90 G HN 0.595 nan 8.290 nan 0.000 0.522 91 E N -1.362 118.847 120.200 0.016 0.000 2.474 91 E HA 0.380 4.727 4.350 -0.005 0.000 0.194 91 E C 0.552 177.149 176.600 -0.004 0.000 1.041 91 E CA 0.168 56.567 56.400 -0.001 0.000 0.874 91 E CB 0.506 30.195 29.700 -0.019 0.000 0.914 91 E HN 0.461 nan 8.360 nan 0.000 0.498 92 L N 0.811 122.040 121.223 0.009 0.000 2.431 92 L HA 0.345 4.682 4.340 -0.005 0.000 0.266 92 L C -1.363 175.530 176.870 0.037 0.000 0.978 92 L CA -0.554 54.275 54.840 -0.017 0.000 0.822 92 L CB 2.056 44.042 42.059 -0.122 0.000 1.310 92 L HN -0.247 nan 8.230 nan 0.000 0.409 93 E N 3.184 123.393 120.200 0.015 0.000 2.266 93 E HA 0.663 5.010 4.350 -0.005 0.000 0.277 93 E C -1.354 175.230 176.600 -0.027 0.000 1.018 93 E CA -0.676 55.743 56.400 0.032 0.000 0.840 93 E CB 2.159 31.869 29.700 0.018 0.000 1.082 93 E HN 0.430 nan 8.360 nan 0.000 0.395 94 V N 2.929 122.819 119.914 -0.041 0.000 2.612 94 V HA 0.153 4.270 4.120 -0.005 0.000 0.301 94 V C -0.803 175.268 176.094 -0.038 0.000 1.059 94 V CA -0.798 61.427 62.300 -0.124 0.000 0.886 94 V CB 1.829 33.363 31.823 -0.482 0.000 1.007 94 V HN 0.663 nan 8.190 nan 0.000 0.426 95 E N 4.941 125.124 120.200 -0.029 0.000 2.035 95 E HA 0.430 4.777 4.350 -0.005 0.000 0.271 95 E C -0.831 175.758 176.600 -0.018 0.000 0.953 95 E CA -0.449 55.947 56.400 -0.007 0.000 0.777 95 E CB 1.437 31.128 29.700 -0.014 0.000 1.104 95 E HN 0.538 nan 8.360 nan 0.000 0.408 96 L N 3.355 124.591 121.223 0.022 0.000 2.500 96 L HA 0.136 4.473 4.340 -0.005 0.000 0.272 96 L C 0.139 176.977 176.870 -0.052 0.000 1.149 96 L CA 0.380 55.227 54.840 0.012 0.000 0.897 96 L CB 0.133 42.280 42.059 0.147 0.000 1.178 96 L HN 0.412 nan 8.230 nan 0.000 0.473 97 T N 4.215 118.718 114.554 -0.084 0.000 2.841 97 T HA 0.348 4.695 4.350 -0.005 0.000 0.285 97 T C -2.489 172.137 174.700 -0.123 0.000 0.991 97 T CA -1.501 60.541 62.100 -0.096 0.000 0.966 97 T CB 2.002 70.829 68.868 -0.069 0.000 0.962 97 T HN 0.226 nan 8.240 nan 0.000 0.438 98 P HA 0.041 nan 4.420 nan 0.000 0.264 98 P C 0.817 178.004 177.300 -0.188 0.000 1.183 98 P CA 0.152 63.146 63.100 -0.175 0.000 0.763 98 P CB 0.595 32.203 31.700 -0.154 0.000 0.807 99 Q N 2.920 122.570 119.800 -0.250 0.000 2.096 99 Q HA -0.175 4.161 4.340 -0.005 0.000 0.204 99 Q C 2.056 177.675 176.000 -0.635 0.000 0.982 99 Q CA 2.275 57.895 55.803 -0.306 0.000 0.850 99 Q CB -0.715 27.892 28.738 -0.219 0.000 0.901 99 Q HN 0.693 nan 8.270 nan 0.000 0.422 100 G N -0.911 107.174 108.800 -1.191 0.000 2.408 100 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.217 100 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.217 100 G C 1.323 176.109 174.900 -0.190 0.000 1.150 100 G CA 1.126 45.682 45.100 -0.907 0.000 0.776 100 G HN 0.336 nan 8.290 nan 0.000 0.542 101 T N 0.959 115.454 114.554 -0.097 0.000 2.821 101 T HA -0.077 4.270 4.350 -0.005 0.000 0.267 101 T C 2.234 177.006 174.700 0.120 0.000 1.046 101 T CA 1.023 63.182 62.100 0.097 0.000 1.139 101 T CB -0.156 68.749 68.868 0.061 0.000 0.871 101 T HN 0.135 nan 8.240 nan 0.000 0.454 102 L N 1.445 122.701 121.223 0.055 0.000 2.017 102 L HA 0.065 4.402 4.340 -0.005 0.000 0.208 102 L C 2.569 179.585 176.870 0.243 0.000 1.073 102 L CA 1.918 56.832 54.840 0.123 0.000 0.745 102 L CB -0.935 41.169 42.059 0.075 0.000 0.894 102 L HN 0.208 nan 8.230 nan 0.000 0.432 103 A N -0.989 121.985 122.820 0.256 0.000 1.898 103 A HA -0.212 4.105 4.320 -0.005 0.000 0.216 103 A C 2.258 179.850 177.584 0.014 0.000 1.181 103 A CA 1.638 53.750 52.037 0.125 0.000 0.620 103 A CB -0.629 18.290 19.000 -0.134 0.000 0.819 103 A HN 0.524 nan 8.150 nan 0.000 0.442 104 E N 0.008 120.201 120.200 -0.013 0.000 2.152 104 E HA -0.073 4.274 4.350 -0.005 0.000 0.192 104 E C 2.113 178.654 176.600 -0.099 0.000 0.983 104 E CA 1.044 57.328 56.400 -0.193 0.000 0.818 104 E CB -0.179 29.289 29.700 -0.387 0.000 0.758 104 E HN 0.582 nan 8.360 nan 0.000 0.467 105 R N -0.250 120.371 120.500 0.201 0.000 2.092 105 R HA 0.027 4.364 4.340 -0.005 0.000 0.231 105 R C 2.368 178.754 176.300 0.143 0.000 1.119 105 R CA 1.353 57.638 56.100 0.308 0.000 0.970 105 R CB -0.267 30.181 30.300 0.247 0.000 0.864 105 R HN 0.262 nan 8.270 nan 0.000 0.440 106 I N 0.331 120.963 120.570 0.104 0.000 2.202 106 I HA -0.272 3.894 4.170 -0.005 0.000 0.242 106 I C 2.756 178.884 176.117 0.018 0.000 1.091 106 I CA 1.140 62.483 61.300 0.073 0.000 1.368 106 I CB -0.266 37.802 38.000 0.112 0.000 1.058 106 I HN 0.134 nan 8.210 nan 0.000 0.410 107 R N 1.358 121.842 120.500 -0.028 0.000 2.105 107 R HA -0.216 4.121 4.340 -0.005 0.000 0.239 107 R C 2.296 178.564 176.300 -0.053 0.000 1.135 107 R CA 1.733 57.787 56.100 -0.077 0.000 0.967 107 R CB -0.262 29.959 30.300 -0.132 0.000 0.861 107 R HN 0.375 nan 8.270 nan 0.000 0.442 108 A N 0.168 122.968 122.820 -0.035 0.000 1.933 108 A HA -0.049 4.268 4.320 -0.005 0.000 0.218 108 A C 2.300 179.911 177.584 0.046 0.000 1.175 108 A CA 1.527 53.574 52.037 0.017 0.000 0.628 108 A CB -0.989 18.093 19.000 0.136 0.000 0.814 108 A HN 0.579 nan 8.150 nan 0.000 0.444 109 G N -1.063 107.768 108.800 0.052 0.000 2.509 109 G HA2 0.140 4.097 3.960 -0.005 0.000 0.218 109 G HA3 0.140 4.097 3.960 -0.005 0.000 0.218 109 G C 1.191 176.116 174.900 0.040 0.000 1.124 109 G CA 1.118 46.247 45.100 0.049 0.000 0.776 109 G HN 0.722 nan 8.290 nan 0.000 0.547 110 G N -0.543 108.272 108.800 0.025 0.000 2.921 110 G HA2 0.378 4.335 3.960 -0.005 0.000 0.213 110 G HA3 0.378 4.335 3.960 -0.005 0.000 0.213 110 G C 1.151 176.090 174.900 0.064 0.000 1.143 110 G CA 0.937 46.060 45.100 0.038 0.000 0.764 110 G HN 0.513 nan 8.290 nan 0.000 0.542 111 A N -0.342 122.501 122.820 0.038 0.000 2.503 111 A HA 0.539 4.856 4.320 -0.005 0.000 0.263 111 A C 1.727 179.334 177.584 0.039 0.000 1.258 111 A CA 0.938 52.999 52.037 0.039 0.000 0.936 111 A CB -0.215 18.786 19.000 0.002 0.000 1.070 111 A HN 1.367 nan 8.150 nan 0.000 0.522 112 G N -1.042 107.785 108.800 0.044 0.000 2.153 112 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.252 112 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.252 112 G C 0.103 175.026 174.900 0.039 0.000 0.994 112 G CA 0.318 45.442 45.100 0.040 0.000 0.698 112 G HN 0.863 nan 8.290 nan 0.000 0.521 113 V N 2.065 122.006 119.914 0.046 0.000 2.333 113 V HA 0.348 4.465 4.120 -0.005 0.000 0.274 113 V C -0.147 175.997 176.094 0.084 0.000 1.028 113 V CA -0.665 61.673 62.300 0.064 0.000 0.851 113 V CB 1.657 33.519 31.823 0.066 0.000 1.000 113 V HN 0.174 nan 8.190 nan 0.000 0.456 114 P HA 0.139 nan 4.420 nan 0.000 0.227 114 P C 0.219 177.540 177.300 0.035 0.000 1.161 114 P CA 0.766 63.893 63.100 0.046 0.000 0.788 114 P CB 0.835 32.549 31.700 0.024 0.000 0.822 115 A N -0.808 122.039 122.820 0.045 0.000 2.608 115 A HA 0.659 4.976 4.320 -0.005 0.000 0.292 115 A C -1.508 176.072 177.584 -0.006 0.000 1.066 115 A CA -0.648 51.342 52.037 -0.078 0.000 0.676 115 A CB 0.551 19.444 19.000 -0.178 0.000 1.277 115 A HN 0.102 nan 8.150 nan 0.000 0.413 116 F N -1.872 117.965 119.950 -0.188 0.000 2.741 116 F HA 0.835 5.359 4.527 -0.005 0.000 0.313 116 F C -1.709 173.914 175.800 -0.296 0.000 1.153 116 F CA -1.349 56.545 58.000 -0.175 0.000 0.931 116 F CB 0.720 39.672 39.000 -0.080 0.000 1.335 116 F HN 0.509 nan 8.300 nan 0.000 0.460 117 Y N 0.075 120.420 120.300 0.075 0.000 2.420 117 Y HA 0.677 5.224 4.550 -0.005 0.000 0.334 117 Y C 0.315 176.367 175.900 0.253 0.000 1.094 117 Y CA -0.496 57.632 58.100 0.047 0.000 1.126 117 Y CB 2.151 40.569 38.460 -0.070 0.000 1.217 117 Y HN 0.895 nan 8.280 nan 0.000 0.462 118 T N -0.443 114.415 114.554 0.506 0.000 2.932 118 T HA 0.267 4.614 4.350 -0.005 0.000 0.318 118 T C 0.304 175.349 174.700 0.574 0.000 1.265 118 T CA -0.200 62.236 62.100 0.560 0.000 1.036 118 T CB 0.866 70.007 68.868 0.455 0.000 1.209 118 T HN 0.645 nan 8.240 nan 0.000 0.484 119 S N 1.725 117.708 115.700 0.471 0.000 2.558 119 S HA 0.152 4.618 4.470 -0.005 0.000 0.217 119 S C 0.820 175.519 174.600 0.165 0.000 0.975 119 S CA -0.066 58.209 58.200 0.125 0.000 0.912 119 S CB -0.342 62.729 63.200 -0.215 0.000 0.776 119 S HN 0.744 nan 8.310 nan 0.000 0.526 120 T N 2.679 117.344 114.554 0.186 0.000 2.867 120 T HA 0.452 4.799 4.350 -0.005 0.000 0.297 120 T C 1.363 176.117 174.700 0.090 0.000 0.989 120 T CA 0.948 63.120 62.100 0.120 0.000 1.159 120 T CB 0.299 69.233 68.868 0.110 0.000 0.928 120 T HN 0.892 nan 8.240 nan 0.000 0.538 121 G N 2.816 111.639 108.800 0.038 0.000 2.199 121 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.254 121 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.254 121 G C 0.054 174.975 174.900 0.035 0.000 0.982 121 G CA 0.056 45.151 45.100 -0.007 0.000 0.632 121 G HN 0.842 nan 8.290 nan 0.000 0.529 122 Y N 1.423 121.722 120.300 -0.001 0.000 2.620 122 Y HA 0.357 4.904 4.550 -0.005 0.000 0.330 122 Y C 1.443 177.329 175.900 -0.024 0.000 1.186 122 Y CA 0.971 59.067 58.100 -0.007 0.000 1.467 122 Y CB 0.680 39.126 38.460 -0.025 0.000 1.262 122 Y HN 1.487 nan 8.280 nan 0.000 0.550 123 G N 3.332 111.563 108.800 -0.949 0.000 2.136 123 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.242 123 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.242 123 G C 0.091 174.827 174.900 -0.274 0.000 0.989 123 G CA 0.524 45.186 45.100 -0.731 0.000 0.682 123 G HN 1.248 nan 8.290 nan 0.000 0.522 124 T N -3.187 111.270 114.554 -0.162 0.000 2.858 124 T HA 0.700 5.047 4.350 -0.005 0.000 0.285 124 T C 1.492 176.207 174.700 0.026 0.000 1.052 124 T CA -0.246 61.849 62.100 -0.009 0.000 1.009 124 T CB 1.303 70.171 68.868 0.001 0.000 1.241 124 T HN 0.242 nan 8.240 nan 0.000 0.542 125 L N 0.824 122.134 121.223 0.144 0.000 2.265 125 L HA -0.061 4.276 4.340 -0.005 0.000 0.215 125 L C 2.685 179.599 176.870 0.074 0.000 1.117 125 L CA 0.651 55.577 54.840 0.143 0.000 0.782 125 L CB -0.676 41.557 42.059 0.290 0.000 0.914 125 L HN 0.560 nan 8.230 nan 0.000 0.441 126 V N -0.341 119.581 119.914 0.014 0.000 2.307 126 V HA -0.315 3.801 4.120 -0.005 0.000 0.245 126 V C 2.474 178.567 176.094 -0.002 0.000 1.045 126 V CA 1.983 64.269 62.300 -0.023 0.000 1.024 126 V CB -0.493 31.281 31.823 -0.082 0.000 0.651 126 V HN 0.548 nan 8.190 nan 0.000 0.449 127 Q N 0.038 119.838 119.800 -0.000 0.000 2.046 127 Q HA -0.228 4.109 4.340 -0.005 0.000 0.200 127 Q C 2.137 178.147 176.000 0.017 0.000 0.975 127 Q CA 1.904 57.721 55.803 0.024 0.000 0.836 127 Q CB -0.044 28.705 28.738 0.018 0.000 0.896 127 Q HN 0.731 nan 8.270 nan 0.000 0.428 128 E N -0.376 119.824 120.200 0.000 0.000 2.347 128 E HA 0.094 4.441 4.350 -0.005 0.000 0.196 128 E C 0.630 177.241 176.600 0.017 0.000 1.008 128 E CA 0.323 56.726 56.400 0.005 0.000 0.852 128 E CB 0.136 29.833 29.700 -0.006 0.000 0.783 128 E HN 0.526 nan 8.360 nan 0.000 0.505 129 G N -0.717 108.098 108.800 0.024 0.000 2.795 129 G HA2 -0.020 3.937 3.960 -0.005 0.000 0.664 129 G HA3 -0.020 3.937 3.960 -0.005 0.000 0.664 129 G C 0.579 175.499 174.900 0.034 0.000 1.381 129 G CA -0.497 44.618 45.100 0.025 0.000 0.853 129 G HN 0.658 nan 8.290 nan 0.000 0.545 130 G N -1.795 107.022 108.800 0.028 0.000 2.176 130 G HA2 0.110 4.067 3.960 -0.005 0.000 0.232 130 G HA3 0.110 4.067 3.960 -0.005 0.000 0.232 130 G C 0.772 175.696 174.900 0.041 0.000 0.986 130 G CA 1.432 46.547 45.100 0.024 0.000 0.643 130 G HN 2.280 nan 8.290 nan 0.000 0.522 131 S N 2.403 118.148 115.700 0.075 0.000 2.548 131 S HA 0.560 5.027 4.470 -0.005 0.000 0.277 131 S C -1.821 172.805 174.600 0.043 0.000 1.315 131 S CA -0.711 57.567 58.200 0.130 0.000 1.050 131 S CB 1.056 64.370 63.200 0.190 0.000 0.918 131 S HN 0.299 nan 8.310 nan 0.000 0.497 132 P HA 0.200 nan 4.420 nan 0.000 0.276 132 P C 0.179 177.451 177.300 -0.046 0.000 1.243 132 P CA -0.044 62.928 63.100 -0.214 0.000 0.768 132 P CB 0.655 31.947 31.700 -0.680 0.000 0.856 133 I N 1.904 122.441 120.570 -0.055 0.000 3.172 133 I HA 0.152 4.319 4.170 -0.005 0.000 0.278 133 I C 1.201 177.366 176.117 0.079 0.000 1.174 133 I CA 0.677 62.006 61.300 0.049 0.000 1.445 133 I CB 0.283 38.292 38.000 0.014 0.000 1.175 133 I HN 0.312 nan 8.210 nan 0.000 0.447 134 K N 0.196 120.566 120.400 -0.050 0.000 2.513 134 K HA 0.392 4.709 4.320 -0.005 0.000 0.251 134 K C -1.650 174.877 176.600 -0.122 0.000 0.939 134 K CA -0.547 55.736 56.287 -0.007 0.000 0.793 134 K CB 1.946 34.457 32.500 0.018 0.000 1.241 134 K HN -0.234 nan 8.250 nan 0.000 0.431 135 Y N 0.868 121.148 120.300 -0.033 0.000 2.458 135 Y HA 0.350 4.897 4.550 -0.005 0.000 0.322 135 Y C 0.723 176.587 175.900 -0.061 0.000 1.259 135 Y CA -0.441 57.604 58.100 -0.092 0.000 1.302 135 Y CB 1.102 39.445 38.460 -0.196 0.000 1.314 135 Y HN 0.515 nan 8.280 nan 0.000 0.509 136 N N 0.481 119.275 118.700 0.157 0.000 2.443 136 N HA 0.163 4.900 4.740 -0.005 0.000 0.293 136 N C 0.777 176.303 175.510 0.027 0.000 1.159 136 N CA -0.528 52.559 53.050 0.062 0.000 0.904 136 N CB 1.749 40.260 38.487 0.040 0.000 1.214 136 N HN 0.601 nan 8.380 nan 0.000 0.513 137 K N 0.675 121.074 120.400 -0.001 0.000 2.077 137 K HA -0.217 4.099 4.320 -0.005 0.000 0.213 137 K C 0.606 177.177 176.600 -0.049 0.000 1.051 137 K CA 1.936 58.205 56.287 -0.029 0.000 0.929 137 K CB -0.048 32.438 32.500 -0.023 0.000 0.715 137 K HN 0.629 nan 8.250 nan 0.000 0.451 138 D N -1.419 118.962 120.400 -0.032 0.000 2.371 138 D HA -0.037 4.600 4.640 -0.005 0.000 0.234 138 D C 1.035 177.302 176.300 -0.055 0.000 1.049 138 D CA 1.036 55.012 54.000 -0.040 0.000 0.907 138 D CB -0.023 40.764 40.800 -0.023 0.000 0.891 138 D HN 0.500 nan 8.370 nan 0.000 0.531 139 G N 0.468 109.224 108.800 -0.074 0.000 2.157 139 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.248 139 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.248 139 G C 0.389 175.322 174.900 0.055 0.000 0.979 139 G CA 0.473 45.502 45.100 -0.120 0.000 0.650 139 G HN 0.770 nan 8.290 nan 0.000 0.529 140 S N -0.526 115.226 115.700 0.086 0.000 2.669 140 S HA 0.749 5.216 4.470 -0.005 0.000 0.270 140 S C 0.374 175.065 174.600 0.151 0.000 1.225 140 S CA -0.809 57.448 58.200 0.095 0.000 0.991 140 S CB 1.709 64.933 63.200 0.040 0.000 0.987 140 S HN 0.546 nan 8.310 nan 0.000 0.552 141 I N 1.702 122.301 120.570 0.050 0.000 2.325 141 I HA 0.339 4.506 4.170 -0.005 0.000 0.291 141 I C 1.083 177.173 176.117 -0.044 0.000 1.019 141 I CA -0.549 60.712 61.300 -0.065 0.000 1.302 141 I CB 1.260 39.190 38.000 -0.117 0.000 1.401 141 I HN 0.923 nan 8.210 nan 0.000 0.485 142 A N 7.420 130.209 122.820 -0.052 0.000 1.956 142 A HA 0.374 4.691 4.320 -0.005 0.000 0.212 142 A C 0.850 178.414 177.584 -0.032 0.000 1.188 142 A CA 0.800 52.822 52.037 -0.024 0.000 0.675 142 A CB 0.234 19.232 19.000 -0.003 0.000 0.845 142 A HN 0.617 nan 8.150 nan 0.000 0.455 143 I N -0.224 120.314 120.570 -0.053 0.000 2.499 143 I HA 0.557 4.723 4.170 -0.005 0.000 0.288 143 I C -0.300 175.784 176.117 -0.056 0.000 1.048 143 I CA -0.608 60.669 61.300 -0.037 0.000 1.062 143 I CB 2.086 40.075 38.000 -0.020 0.000 1.238 143 I HN 0.188 nan 8.210 nan 0.000 0.426 144 A N 4.141 126.938 122.820 -0.038 0.000 2.337 144 A HA 0.757 5.074 4.320 -0.005 0.000 0.331 144 A C 0.080 177.657 177.584 -0.012 0.000 1.137 144 A CA -0.550 51.466 52.037 -0.035 0.000 0.807 144 A CB 1.342 20.326 19.000 -0.027 0.000 1.250 144 A HN 0.753 nan 8.150 nan 0.000 0.468 145 S N 1.435 117.136 115.700 0.002 0.000 2.573 145 S HA 0.278 4.745 4.470 -0.005 0.000 0.277 145 S C -0.087 174.518 174.600 0.008 0.000 1.346 145 S CA -0.083 58.123 58.200 0.010 0.000 1.034 145 S CB 0.219 63.434 63.200 0.025 0.000 0.879 145 S HN 0.608 nan 8.310 nan 0.000 0.528 146 K N 1.821 122.224 120.400 0.004 0.000 2.098 146 K HA 0.447 4.764 4.320 -0.005 0.000 0.261 146 K C -2.567 174.036 176.600 0.006 0.000 0.987 146 K CA -2.049 54.240 56.287 0.004 0.000 0.916 146 K CB 0.375 32.875 32.500 0.000 0.000 1.039 146 K HN 0.438 nan 8.250 nan 0.000 0.455 147 P HA 0.093 nan 4.420 nan 0.000 0.272 147 P C -0.768 176.540 177.300 0.013 0.000 1.230 147 P CA -0.194 62.915 63.100 0.016 0.000 0.788 147 P CB 0.600 32.313 31.700 0.022 0.000 0.949 148 R N 1.285 121.798 120.500 0.022 0.000 2.604 148 R HA 0.352 4.689 4.340 -0.005 0.000 0.287 148 R C 0.163 176.499 176.300 0.059 0.000 0.970 148 R CA -0.757 55.353 56.100 0.017 0.000 0.946 148 R CB 0.742 31.046 30.300 0.007 0.000 1.127 148 R HN 0.539 nan 8.270 nan 0.000 0.473 149 E N 0.753 120.988 120.200 0.058 0.000 2.398 149 E HA 0.172 4.519 4.350 -0.005 0.000 0.263 149 E C -0.410 176.311 176.600 0.201 0.000 1.046 149 E CA -0.124 56.343 56.400 0.113 0.000 0.908 149 E CB 0.988 30.753 29.700 0.109 0.000 0.963 149 E HN 0.107 nan 8.360 nan 0.000 0.431 150 V N 2.734 122.784 119.914 0.226 0.000 2.628 150 V HA 0.536 4.653 4.120 -0.005 0.000 0.306 150 V C -0.221 176.007 176.094 0.223 0.000 1.045 150 V CA -0.687 61.788 62.300 0.292 0.000 0.905 150 V CB 1.852 33.866 31.823 0.318 0.000 0.997 150 V HN 0.607 nan 8.190 nan 0.000 0.436 151 R N 2.094 122.706 120.500 0.188 0.000 2.626 151 R HA 0.465 4.802 4.340 -0.005 0.000 0.274 151 R C -1.082 175.074 176.300 -0.240 0.000 1.031 151 R CA -0.597 55.432 56.100 -0.118 0.000 0.898 151 R CB 2.185 32.308 30.300 -0.296 0.000 1.222 151 R HN 0.855 nan 8.270 nan 0.000 0.455 152 E N 3.399 123.329 120.200 -0.451 0.000 2.216 152 E HA 0.318 4.665 4.350 -0.005 0.000 0.279 152 E C -1.494 174.781 176.600 -0.543 0.000 0.997 152 E CA -0.416 55.736 56.400 -0.412 0.000 0.817 152 E CB 0.761 30.169 29.700 -0.486 0.000 1.096 152 E HN 0.341 nan 8.360 nan 0.000 0.393 153 F N 2.982 122.947 119.950 0.025 0.000 2.561 153 F HA 0.276 4.800 4.527 -0.005 0.000 0.313 153 F C 0.058 175.890 175.800 0.053 0.000 1.126 153 F CA -1.006 56.960 58.000 -0.057 0.000 0.918 153 F CB 1.676 40.513 39.000 -0.272 0.000 1.199 153 F HN 0.500 nan 8.300 nan 0.000 0.444 154 N N 1.980 120.767 118.700 0.145 0.000 2.727 154 N HA -0.208 4.529 4.740 -0.005 0.000 0.249 154 N C 1.021 176.579 175.510 0.080 0.000 1.048 154 N CA 1.142 54.255 53.050 0.104 0.000 0.714 154 N CB -1.192 37.373 38.487 0.129 0.000 0.959 154 N HN 1.220 nan 8.380 nan 0.000 0.544 155 G N -0.743 108.064 108.800 0.012 0.000 2.155 155 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.257 155 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.257 155 G C -0.171 174.694 174.900 -0.058 0.000 0.983 155 G CA 1.070 46.148 45.100 -0.036 0.000 0.676 155 G HN 0.781 nan 8.290 nan 0.000 0.528 156 Q N -0.699 119.085 119.800 -0.026 0.000 2.423 156 Q HA 0.610 4.947 4.340 -0.005 0.000 0.278 156 Q C -0.818 174.976 176.000 -0.343 0.000 1.097 156 Q CA -0.934 54.770 55.803 -0.166 0.000 0.809 156 Q CB 1.313 29.946 28.738 -0.174 0.000 1.391 156 Q HN 0.487 nan 8.270 nan 0.000 0.428 157 H N 1.217 119.905 119.070 -0.637 0.000 2.502 157 H HA 0.462 5.015 4.556 -0.005 0.000 0.327 157 H C -1.189 173.607 175.328 -0.885 0.000 1.099 157 H CA 0.411 56.016 56.048 -0.738 0.000 1.323 157 H CB 0.610 29.487 29.762 -1.474 0.000 1.450 157 H HN 0.348 nan 8.280 nan 0.000 0.502 158 F N 1.658 121.613 119.950 0.009 0.000 2.613 158 F HA 0.431 4.955 4.527 -0.005 0.000 0.314 158 F C -0.163 175.844 175.800 0.346 0.000 1.075 158 F CA -1.171 56.955 58.000 0.210 0.000 0.945 158 F CB 1.463 40.661 39.000 0.329 0.000 1.310 158 F HN 0.372 nan 8.300 nan 0.000 0.467 159 I N 0.553 121.439 120.570 0.528 0.000 2.693 159 I HA 0.677 4.844 4.170 -0.005 0.000 0.303 159 I C -1.463 174.733 176.117 0.132 0.000 1.025 159 I CA -1.212 60.303 61.300 0.357 0.000 1.086 159 I CB 2.021 40.155 38.000 0.224 0.000 1.268 159 I HN 0.446 nan 8.210 nan 0.000 0.440 160 L N 4.523 125.686 121.223 -0.101 0.000 2.281 160 L HA 0.456 4.793 4.340 -0.005 0.000 0.285 160 L C -0.322 176.280 176.870 -0.446 0.000 1.074 160 L CA 0.622 55.119 54.840 -0.571 0.000 0.817 160 L CB 0.307 42.067 42.059 -0.498 0.000 1.168 160 L HN 0.597 nan 8.230 nan 0.000 0.434 161 E N 4.268 124.039 120.200 -0.715 0.000 2.227 161 E HA 0.406 4.752 4.350 -0.005 0.000 0.268 161 E C -1.008 175.218 176.600 -0.623 0.000 0.907 161 E CA -0.595 55.429 56.400 -0.628 0.000 0.786 161 E CB 1.923 31.183 29.700 -0.733 0.000 1.191 161 E HN 0.595 nan 8.360 nan 0.000 0.411 162 E N 0.481 120.506 120.200 -0.292 0.000 2.222 162 E HA 0.541 4.888 4.350 -0.005 0.000 0.272 162 E C -0.501 176.095 176.600 -0.007 0.000 0.982 162 E CA -0.891 55.423 56.400 -0.144 0.000 0.842 162 E CB 1.723 31.371 29.700 -0.087 0.000 1.144 162 E HN 0.536 nan 8.360 nan 0.000 0.397 163 A N 2.477 125.333 122.820 0.060 0.000 2.555 163 A HA 0.121 4.438 4.320 -0.005 0.000 0.233 163 A C -0.108 177.517 177.584 0.067 0.000 1.060 163 A CA 0.395 52.496 52.037 0.108 0.000 0.759 163 A CB -0.022 19.029 19.000 0.085 0.000 0.995 163 A HN 0.534 nan 8.150 nan 0.000 0.506 164 I N 1.955 122.571 120.570 0.077 0.000 2.378 164 I HA 0.411 4.578 4.170 -0.005 0.000 0.291 164 I C 0.423 176.569 176.117 0.049 0.000 0.992 164 I CA -0.186 61.146 61.300 0.054 0.000 1.154 164 I CB 1.461 39.496 38.000 0.057 0.000 1.315 164 I HN 0.715 nan 8.210 nan 0.000 0.448 165 R N 3.365 123.888 120.500 0.039 0.000 2.795 165 R HA 0.719 5.056 4.340 -0.005 0.000 0.275 165 R C -0.440 175.881 176.300 0.035 0.000 0.981 165 R CA -0.878 55.243 56.100 0.036 0.000 0.917 165 R CB 2.467 32.786 30.300 0.032 0.000 1.202 165 R HN 0.754 nan 8.270 nan 0.000 0.469 166 G N -0.423 108.399 108.800 0.036 0.000 2.511 166 G HA2 0.175 4.131 3.960 -0.005 0.000 0.318 166 G HA3 0.175 4.131 3.960 -0.005 0.000 0.318 166 G C -0.125 174.792 174.900 0.029 0.000 1.210 166 G CA -0.462 44.667 45.100 0.048 0.000 0.969 166 G HN 0.529 nan 8.290 nan 0.000 0.484 167 D N -0.705 119.736 120.400 0.067 0.000 2.149 167 D HA 0.028 4.664 4.640 -0.005 0.000 0.201 167 D C -0.152 176.014 176.300 -0.224 0.000 0.972 167 D CA 1.398 55.401 54.000 0.005 0.000 0.835 167 D CB 0.196 41.118 40.800 0.203 0.000 0.966 167 D HN 0.163 nan 8.370 nan 0.000 0.476 168 F N -0.671 119.299 119.950 0.033 0.000 2.626 168 F HA 0.546 5.070 4.527 -0.005 0.000 0.311 168 F C -0.494 175.321 175.800 0.026 0.000 1.088 168 F CA -1.221 56.800 58.000 0.035 0.000 0.949 168 F CB 1.915 40.924 39.000 0.015 0.000 1.322 168 F HN -0.306 nan 8.300 nan 0.000 0.461 169 A N 2.333 125.273 122.820 0.200 0.000 2.371 169 A HA 0.858 5.175 4.320 -0.005 0.000 0.311 169 A C -1.697 175.963 177.584 0.127 0.000 1.068 169 A CA -0.611 51.501 52.037 0.125 0.000 0.744 169 A CB 1.105 20.144 19.000 0.066 0.000 1.239 169 A HN 0.719 nan 8.150 nan 0.000 0.435 170 L N 3.067 124.346 121.223 0.093 0.000 2.294 170 L HA 0.553 4.890 4.340 -0.005 0.000 0.283 170 L C -0.939 175.978 176.870 0.079 0.000 1.015 170 L CA -0.735 54.147 54.840 0.071 0.000 0.831 170 L CB 1.375 43.455 42.059 0.036 0.000 1.217 170 L HN 0.425 nan 8.230 nan 0.000 0.420 171 V N 2.841 122.813 119.914 0.096 0.000 2.604 171 V HA 0.430 4.546 4.120 -0.005 0.000 0.305 171 V C -0.184 176.008 176.094 0.163 0.000 1.043 171 V CA -0.820 61.563 62.300 0.138 0.000 0.888 171 V CB 2.367 34.284 31.823 0.157 0.000 0.995 171 V HN 0.556 nan 8.190 nan 0.000 0.429 172 K N 3.582 124.103 120.400 0.201 0.000 2.185 172 K HA 0.869 5.186 4.320 -0.005 0.000 0.269 172 K C -0.530 176.234 176.600 0.274 0.000 0.987 172 K CA 0.059 56.467 56.287 0.203 0.000 0.865 172 K CB 1.473 34.077 32.500 0.174 0.000 1.090 172 K HN 0.919 nan 8.250 nan 0.000 0.450 173 A N 3.164 126.074 122.820 0.149 0.000 2.552 173 A HA 0.526 4.843 4.320 -0.005 0.000 0.288 173 A C -0.726 176.894 177.584 0.059 0.000 1.193 173 A CA -0.733 51.309 52.037 0.009 0.000 0.713 173 A CB 0.128 18.901 19.000 -0.377 0.000 1.305 173 A HN 0.874 nan 8.150 nan 0.000 0.424 174 W N 0.615 121.787 121.300 -0.214 0.000 2.674 174 W HA 0.361 5.019 4.660 -0.004 0.000 0.298 174 W C 0.038 176.510 176.519 -0.079 0.000 1.115 174 W CA 1.072 58.338 57.345 -0.131 0.000 1.532 174 W CB -0.044 29.357 29.460 -0.098 0.000 1.142 174 W HN 0.549 nan 8.180 nan 0.000 0.528 175 K N -0.272 120.055 120.400 -0.121 0.000 2.395 175 K HA 0.653 4.970 4.320 -0.005 0.000 0.247 175 K C -1.197 175.427 176.600 0.041 0.000 0.973 175 K CA -0.789 55.418 56.287 -0.134 0.000 0.828 175 K CB 2.239 34.573 32.500 -0.277 0.000 1.272 175 K HN -0.131 nan 8.250 nan 0.000 0.439 176 A N 1.492 124.382 122.820 0.116 0.000 2.386 176 A HA 0.489 4.806 4.320 -0.005 0.000 0.311 176 A C -1.189 176.498 177.584 0.173 0.000 1.068 176 A CA -0.780 51.374 52.037 0.196 0.000 0.743 176 A CB 0.958 20.047 19.000 0.147 0.000 1.258 176 A HN 0.815 nan 8.150 nan 0.000 0.429 177 D N 0.417 120.937 120.400 0.201 0.000 2.466 177 D HA 0.185 4.822 4.640 -0.005 0.000 0.262 177 D C 0.587 176.954 176.300 0.112 0.000 1.177 177 D CA -0.395 53.564 54.000 -0.069 0.000 1.035 177 D CB 0.411 41.052 40.800 -0.266 0.000 1.105 177 D HN 0.367 nan 8.370 nan 0.000 0.551 178 Q N -0.846 118.948 119.800 -0.011 0.000 2.488 178 Q HA 0.018 4.355 4.340 -0.005 0.000 0.211 178 Q C 1.296 177.363 176.000 0.113 0.000 0.967 178 Q CA 0.965 56.731 55.803 -0.063 0.000 0.926 178 Q CB 0.035 28.654 28.738 -0.198 0.000 0.992 178 Q HN 0.654 nan 8.270 nan 0.000 0.506 179 A N -0.340 122.587 122.820 0.179 0.000 2.238 179 A HA 0.367 4.683 4.320 -0.005 0.000 0.210 179 A C 1.485 179.240 177.584 0.285 0.000 1.179 179 A CA 0.858 53.018 52.037 0.206 0.000 0.827 179 A CB 0.206 19.273 19.000 0.111 0.000 0.856 179 A HN 0.391 nan 8.150 nan 0.000 0.488 180 G N -0.560 108.448 108.800 0.346 0.000 2.176 180 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.232 180 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.232 180 G C -0.073 174.896 174.900 0.115 0.000 0.986 180 G CA 0.019 45.205 45.100 0.143 0.000 0.643 180 G HN 0.591 nan 8.290 nan 0.000 0.522 181 N N -0.489 118.317 118.700 0.176 0.000 2.508 181 N HA 0.502 5.238 4.740 -0.005 0.000 0.264 181 N C -0.217 175.366 175.510 0.121 0.000 1.216 181 N CA 0.194 53.334 53.050 0.150 0.000 0.943 181 N CB 1.738 40.362 38.487 0.229 0.000 1.113 181 N HN 0.139 nan 8.380 nan 0.000 0.447 182 V N 0.447 120.300 119.914 -0.102 0.000 2.876 182 V HA 0.580 4.697 4.120 -0.005 0.000 0.312 182 V C -0.084 175.628 176.094 -0.637 0.000 1.085 182 V CA -0.674 61.445 62.300 -0.302 0.000 0.945 182 V CB 2.026 33.696 31.823 -0.256 0.000 1.017 182 V HN 0.902 nan 8.190 nan 0.000 0.428 183 T N 0.410 114.496 114.554 -0.779 0.000 2.916 183 T HA 0.833 5.180 4.350 -0.005 0.000 0.292 183 T C -1.083 173.332 174.700 -0.474 0.000 1.055 183 T CA -0.561 61.098 62.100 -0.734 0.000 1.009 183 T CB 1.838 70.143 68.868 -0.938 0.000 1.118 183 T HN 0.173 nan 8.240 nan 0.000 0.497 184 F N -0.008 120.248 119.950 0.510 0.000 2.546 184 F HA 0.676 5.200 4.527 -0.005 0.000 0.320 184 F C 0.561 176.520 175.800 0.266 0.000 1.076 184 F CA -1.221 56.970 58.000 0.318 0.000 0.928 184 F CB 2.132 41.208 39.000 0.128 0.000 1.189 184 F HN 0.530 nan 8.300 nan 0.000 0.465 185 R N 2.801 123.366 120.500 0.109 0.000 2.294 185 R HA 0.393 4.730 4.340 -0.005 0.000 0.319 185 R C 0.097 176.085 176.300 -0.521 0.000 0.984 185 R CA -0.245 55.588 56.100 -0.445 0.000 0.861 185 R CB 0.621 30.240 30.300 -1.134 0.000 1.104 185 R HN 0.801 nan 8.270 nan 0.000 0.451 186 K N 0.664 120.590 120.400 -0.789 0.000 1.824 186 K HA -0.313 4.004 4.320 -0.005 0.000 0.120 186 K C 0.724 176.618 176.600 -1.176 0.000 1.268 186 K CA 2.043 57.391 56.287 -1.565 0.000 0.420 186 K CB -1.376 30.538 32.500 -0.977 0.000 0.586 186 K HN 0.758 nan 8.250 nan 0.000 0.907 187 S N 0.396 115.679 115.700 -0.694 0.000 2.631 187 S HA 0.284 4.751 4.470 -0.005 0.000 0.217 187 S C 1.387 175.859 174.600 -0.214 0.000 0.958 187 S CA 0.458 58.455 58.200 -0.338 0.000 0.920 187 S CB 0.587 63.679 63.200 -0.180 0.000 0.776 187 S HN 0.588 nan 8.310 nan 0.000 0.517 188 A N 1.601 124.300 122.820 -0.201 0.000 2.235 188 A HA 0.191 4.508 4.320 -0.005 0.000 0.208 188 A C 2.129 179.698 177.584 -0.026 0.000 1.172 188 A CA 0.418 52.418 52.037 -0.063 0.000 0.786 188 A CB -0.508 18.460 19.000 -0.054 0.000 0.804 188 A HN 0.570 nan 8.150 nan 0.000 0.479 189 R N 0.791 121.212 120.500 -0.132 0.000 2.064 189 R HA -0.197 4.140 4.340 -0.005 0.000 0.228 189 R C 1.697 177.787 176.300 -0.350 0.000 1.144 189 R CA 1.851 57.749 56.100 -0.337 0.000 0.932 189 R CB -0.473 29.610 30.300 -0.363 0.000 0.833 189 R HN 0.706 nan 8.270 nan 0.000 0.429 190 N N -0.882 117.667 118.700 -0.251 0.000 1.104 190 N HA -0.356 4.381 4.740 -0.005 0.000 0.137 190 N C 0.876 176.238 175.510 -0.247 0.000 0.520 190 N CA 2.589 55.534 53.050 -0.175 0.000 0.935 190 N CB -1.518 37.031 38.487 0.103 0.000 1.411 190 N HN 0.240 nan 8.380 nan 0.000 0.508 191 F N 0.165 120.083 119.950 -0.053 0.000 2.710 191 F HA 0.257 4.780 4.527 -0.005 0.000 0.298 191 F C 2.133 177.863 175.800 -0.118 0.000 1.137 191 F CA 0.089 58.055 58.000 -0.057 0.000 1.444 191 F CB -0.274 38.733 39.000 0.011 0.000 1.111 191 F HN 0.270 nan 8.300 nan 0.000 0.580 192 N N 0.642 119.325 118.700 -0.028 0.000 2.104 192 N HA -0.200 4.537 4.740 -0.005 0.000 0.190 192 N C 2.104 177.492 175.510 -0.202 0.000 1.024 192 N CA 1.223 54.234 53.050 -0.064 0.000 0.853 192 N CB -0.469 38.000 38.487 -0.030 0.000 1.008 192 N HN 0.350 nan 8.380 nan 0.000 0.424 193 L N 1.918 122.816 121.223 -0.542 0.000 2.005 193 L HA -0.041 4.296 4.340 -0.005 0.000 0.207 193 L C -0.803 175.923 176.870 -0.240 0.000 1.072 193 L CA 1.469 56.033 54.840 -0.459 0.000 0.744 193 L CB -1.139 40.548 42.059 -0.620 0.000 0.895 193 L HN 0.094 nan 8.230 nan 0.000 0.433 194 P HA -0.161 nan 4.420 nan 0.000 0.221 194 P C 1.764 179.002 177.300 -0.105 0.000 1.150 194 P CA 1.602 64.599 63.100 -0.171 0.000 0.800 194 P CB -0.088 31.522 31.700 -0.150 0.000 0.787 195 M N -0.941 118.640 119.600 -0.030 0.000 2.279 195 M HA -0.111 4.365 4.480 -0.005 0.000 0.264 195 M C 1.997 178.282 176.300 -0.024 0.000 1.062 195 M CA 1.270 56.578 55.300 0.014 0.000 1.099 195 M CB -0.868 31.775 32.600 0.072 0.000 1.394 195 M HN -0.024 nan 8.290 nan 0.000 0.426 196 C N 0.581 119.848 119.300 -0.055 0.000 2.449 196 C HA -0.085 4.372 4.460 -0.005 0.000 0.283 196 C C 2.139 177.032 174.990 -0.161 0.000 1.453 196 C CA 0.919 59.896 59.018 -0.069 0.000 1.779 196 C CB -1.125 26.598 27.740 -0.029 0.000 1.779 196 C HN 0.461 nan 8.230 nan 0.000 0.546 197 K N 0.020 120.280 120.400 -0.234 0.000 2.358 197 K HA 0.244 4.561 4.320 -0.005 0.000 0.200 197 K C 1.121 177.700 176.600 -0.035 0.000 1.030 197 K CA 0.339 56.473 56.287 -0.255 0.000 1.097 197 K CB 0.365 32.556 32.500 -0.515 0.000 0.862 197 K HN 0.281 nan 8.250 nan 0.000 0.534 198 A N 1.031 123.836 122.820 -0.025 0.000 2.594 198 A HA 0.575 4.892 4.320 -0.005 0.000 0.287 198 A C -0.013 177.588 177.584 0.029 0.000 1.227 198 A CA -0.294 51.752 52.037 0.015 0.000 0.952 198 A CB 0.405 19.411 19.000 0.011 0.000 1.161 198 A HN 0.152 nan 8.150 nan 0.000 0.524 199 A N -0.682 122.157 122.820 0.032 0.000 2.454 199 A HA 0.635 4.952 4.320 -0.005 0.000 0.302 199 A C 0.556 178.158 177.584 0.030 0.000 1.079 199 A CA 0.099 52.147 52.037 0.017 0.000 0.731 199 A CB 0.974 19.981 19.000 0.012 0.000 1.299 199 A HN 0.206 nan 8.150 nan 0.000 0.413 200 E N 0.810 120.978 120.200 -0.053 0.000 2.085 200 E HA -0.088 4.259 4.350 -0.005 0.000 0.194 200 E C 0.231 176.786 176.600 -0.075 0.000 0.994 200 E CA 2.273 58.624 56.400 -0.082 0.000 0.801 200 E CB 0.077 29.674 29.700 -0.173 0.000 0.743 200 E HN 0.563 nan 8.360 nan 0.000 0.453 201 T N 0.510 114.935 114.554 -0.216 0.000 2.890 201 T HA 0.344 4.691 4.350 -0.005 0.000 0.295 201 T C -1.088 173.648 174.700 0.060 0.000 0.993 201 T CA -0.671 61.402 62.100 -0.046 0.000 0.979 201 T CB 1.741 70.284 68.868 -0.542 0.000 0.967 201 T HN -0.102 nan 8.240 nan 0.000 0.441 202 T N 3.041 117.698 114.554 0.172 0.000 2.799 202 T HA 0.558 4.905 4.350 -0.005 0.000 0.286 202 T C -0.142 174.587 174.700 0.049 0.000 0.973 202 T CA -0.515 61.572 62.100 -0.021 0.000 1.035 202 T CB 0.958 69.666 68.868 -0.268 0.000 0.932 202 T HN 0.336 nan 8.240 nan 0.000 0.469 203 V N 4.134 124.095 119.914 0.077 0.000 2.444 203 V HA 0.498 4.615 4.120 -0.005 0.000 0.294 203 V C -0.301 175.817 176.094 0.041 0.000 1.022 203 V CA -0.779 61.552 62.300 0.050 0.000 0.850 203 V CB 1.712 33.567 31.823 0.054 0.000 0.992 203 V HN 0.689 nan 8.190 nan 0.000 0.426 204 V N 4.964 124.892 119.914 0.024 0.000 2.495 204 V HA 0.522 4.639 4.120 -0.005 0.000 0.298 204 V C -0.115 176.012 176.094 0.056 0.000 1.031 204 V CA -0.671 61.656 62.300 0.046 0.000 0.871 204 V CB 1.971 33.808 31.823 0.023 0.000 0.988 204 V HN 1.046 nan 8.190 nan 0.000 0.432 205 E N 4.204 124.464 120.200 0.100 0.000 2.183 205 E HA 0.772 5.118 4.350 -0.005 0.000 0.271 205 E C -0.942 175.763 176.600 0.175 0.000 0.919 205 E CA -0.777 55.712 56.400 0.148 0.000 0.781 205 E CB 2.350 32.164 29.700 0.190 0.000 1.140 205 E HN 0.490 nan 8.360 nan 0.000 0.402 206 V N -0.260 119.767 119.914 0.188 0.000 3.001 206 V HA 0.344 4.461 4.120 -0.005 0.000 0.314 206 V C 0.562 176.785 176.094 0.215 0.000 1.099 206 V CA -0.828 61.560 62.300 0.147 0.000 0.989 206 V CB 1.711 33.587 31.823 0.089 0.000 1.040 206 V HN 0.856 nan 8.190 nan 0.000 0.434 207 E N 0.627 120.897 120.200 0.117 0.000 2.158 207 E HA 0.070 4.416 4.350 -0.005 0.000 0.191 207 E C 0.473 177.178 176.600 0.174 0.000 0.982 207 E CA 1.187 57.678 56.400 0.151 0.000 0.823 207 E CB 0.441 30.181 29.700 0.067 0.000 0.766 207 E HN 0.830 nan 8.360 nan 0.000 0.468 208 E N 0.243 120.504 120.200 0.103 0.000 2.343 208 E HA 0.347 4.694 4.350 -0.005 0.000 0.278 208 E C -1.493 175.122 176.600 0.025 0.000 0.910 208 E CA -0.433 55.998 56.400 0.051 0.000 0.757 208 E CB 1.567 31.261 29.700 -0.011 0.000 1.218 208 E HN -0.074 nan 8.360 nan 0.000 0.435 209 I N 4.393 124.982 120.570 0.031 0.000 2.354 209 I HA 0.360 4.527 4.170 -0.005 0.000 0.292 209 I C -0.013 176.068 176.117 -0.060 0.000 0.989 209 I CA -0.854 60.465 61.300 0.032 0.000 1.188 209 I CB 1.486 39.540 38.000 0.090 0.000 1.342 209 I HN 0.368 nan 8.210 nan 0.000 0.457 210 V N 1.802 121.634 119.914 -0.137 0.000 3.158 210 V HA 0.583 4.700 4.120 -0.005 0.000 0.315 210 V C -0.457 175.489 176.094 -0.247 0.000 1.148 210 V CA -0.989 61.176 62.300 -0.225 0.000 1.042 210 V CB 1.781 33.386 31.823 -0.362 0.000 1.101 210 V HN 0.453 nan 8.190 nan 0.000 0.448 211 D N 0.927 121.183 120.400 -0.240 0.000 2.399 211 D HA 0.367 5.004 4.640 -0.005 0.000 0.241 211 D C 0.331 176.478 176.300 -0.255 0.000 1.133 211 D CA 0.241 54.115 54.000 -0.209 0.000 0.890 211 D CB 0.808 41.508 40.800 -0.167 0.000 1.201 211 D HN 0.582 nan 8.370 nan 0.000 0.432 212 I N 0.882 121.344 120.570 -0.179 0.000 2.775 212 I HA 0.072 4.239 4.170 -0.005 0.000 0.290 212 I C 1.692 177.717 176.117 -0.153 0.000 1.203 212 I CA 0.912 62.123 61.300 -0.149 0.000 1.433 212 I CB 0.289 38.240 38.000 -0.080 0.000 1.354 212 I HN 0.708 nan 8.210 nan 0.000 0.579 213 G N 3.368 112.078 108.800 -0.150 0.000 2.194 213 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.236 213 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.236 213 G C 0.955 175.754 174.900 -0.168 0.000 0.987 213 G CA 0.373 45.406 45.100 -0.113 0.000 0.635 213 G HN 0.575 nan 8.290 nan 0.000 0.520 214 S N -0.205 115.289 115.700 -0.343 0.000 2.402 214 S HA 0.265 4.732 4.470 -0.005 0.000 0.229 214 S C 0.709 175.127 174.600 -0.304 0.000 1.021 214 S CA 0.765 58.714 58.200 -0.418 0.000 0.974 214 S CB -0.097 62.685 63.200 -0.697 0.000 0.800 214 S HN 0.397 nan 8.310 nan 0.000 0.484 215 F N 1.390 121.282 119.950 -0.097 0.000 2.399 215 F HA 0.644 5.168 4.527 -0.005 0.000 0.334 215 F C 0.594 176.359 175.800 -0.059 0.000 1.097 215 F CA -2.283 55.658 58.000 -0.100 0.000 1.076 215 F CB 0.254 39.179 39.000 -0.125 0.000 1.162 215 F HN -0.071 nan 8.300 nan 0.000 0.495 216 A N 4.173 127.090 122.820 0.161 0.000 2.511 216 A HA 0.300 4.616 4.320 -0.005 0.000 0.242 216 A C -1.671 175.969 177.584 0.093 0.000 1.069 216 A CA -0.939 51.154 52.037 0.092 0.000 0.763 216 A CB -0.177 18.865 19.000 0.070 0.000 1.001 216 A HN 0.618 nan 8.150 nan 0.000 0.498 217 P HA -0.144 nan 4.420 nan 0.000 0.218 217 P C 0.795 178.126 177.300 0.051 0.000 1.148 217 P CA 1.428 64.566 63.100 0.063 0.000 0.822 217 P CB 0.216 31.944 31.700 0.046 0.000 0.784 218 E N -0.901 119.328 120.200 0.048 0.000 2.347 218 E HA -0.096 4.250 4.350 -0.005 0.000 0.196 218 E C 0.625 177.259 176.600 0.057 0.000 1.008 218 E CA 0.857 57.285 56.400 0.048 0.000 0.852 218 E CB -0.461 29.266 29.700 0.045 0.000 0.783 218 E HN 0.294 nan 8.360 nan 0.000 0.505 219 D N -0.215 120.211 120.400 0.044 0.000 2.559 219 D HA 0.139 4.776 4.640 -0.005 0.000 0.234 219 D C -0.273 175.940 176.300 -0.145 0.000 1.226 219 D CA -0.052 53.966 54.000 0.030 0.000 0.830 219 D CB 0.321 41.151 40.800 0.050 0.000 1.028 219 D HN 0.163 nan 8.370 nan 0.000 0.492 220 I N 0.978 121.481 120.570 -0.111 0.000 2.337 220 I HA 0.064 4.231 4.170 -0.005 0.000 0.291 220 I C 1.491 177.570 176.117 -0.064 0.000 1.046 220 I CA -0.246 60.900 61.300 -0.255 0.000 1.324 220 I CB 0.793 38.741 38.000 -0.087 0.000 1.409 220 I HN 0.004 nan 8.210 nan 0.000 0.494 221 H N 6.072 125.088 119.070 -0.090 0.000 2.395 221 H HA 0.136 4.689 4.556 -0.005 0.000 0.299 221 H C 0.118 175.534 175.328 0.146 0.000 1.070 221 H CA 0.509 56.607 56.048 0.084 0.000 1.356 221 H CB 0.534 30.451 29.762 0.258 0.000 1.401 221 H HN 0.325 nan 8.280 nan 0.000 0.524 222 I N 1.471 122.172 120.570 0.219 0.000 2.476 222 I HA 0.229 4.396 4.170 -0.005 0.000 0.281 222 I C -2.590 173.636 176.117 0.182 0.000 1.040 222 I CA -2.570 58.873 61.300 0.240 0.000 1.094 222 I CB 1.919 40.085 38.000 0.277 0.000 1.219 222 I HN -0.185 nan 8.210 nan 0.000 0.450 223 P HA 0.126 nan 4.420 nan 0.000 0.271 223 P C 0.750 178.127 177.300 0.129 0.000 1.218 223 P CA -0.319 62.866 63.100 0.143 0.000 0.780 223 P CB 0.587 32.347 31.700 0.099 0.000 0.901 224 K N 3.100 123.546 120.400 0.076 0.000 2.286 224 K HA -0.179 4.138 4.320 -0.005 0.000 0.203 224 K C 1.634 178.255 176.600 0.034 0.000 1.045 224 K CA 1.517 57.843 56.287 0.065 0.000 0.935 224 K CB -0.908 31.636 32.500 0.074 0.000 0.737 224 K HN 0.358 nan 8.250 nan 0.000 0.460 225 I N 0.556 121.094 120.570 -0.054 0.000 2.423 225 I HA -0.267 3.899 4.170 -0.005 0.000 0.254 225 I C 1.110 177.147 176.117 -0.133 0.000 1.151 225 I CA 1.253 62.465 61.300 -0.147 0.000 1.421 225 I CB 0.073 37.882 38.000 -0.318 0.000 1.079 225 I HN 0.128 nan 8.210 nan 0.000 0.431 226 Y N -0.436 119.868 120.300 0.006 0.000 2.482 226 Y HA 0.208 4.756 4.550 -0.004 0.000 0.270 226 Y C 0.686 176.417 175.900 -0.281 0.000 1.152 226 Y CA -0.087 57.955 58.100 -0.097 0.000 1.292 226 Y CB 0.082 38.510 38.460 -0.054 0.000 1.070 226 Y HN -0.188 nan 8.280 nan 0.000 0.528 227 V N 2.019 121.937 119.914 0.007 0.000 2.304 227 V HA 0.095 4.212 4.120 -0.005 0.000 0.269 227 V C 0.492 176.593 176.094 0.012 0.000 1.036 227 V CA -0.496 61.770 62.300 -0.056 0.000 0.840 227 V CB 0.265 32.081 31.823 -0.012 0.000 1.036 227 V HN 0.361 nan 8.190 nan 0.000 0.466 228 H N 3.520 122.612 119.070 0.037 0.000 2.384 228 H HA 0.253 4.806 4.556 -0.005 0.000 0.300 228 H C 0.819 176.174 175.328 0.044 0.000 1.057 228 H CA 0.662 56.729 56.048 0.032 0.000 1.370 228 H CB 0.408 30.189 29.762 0.032 0.000 1.417 228 H HN 0.427 nan 8.280 nan 0.000 0.527 229 R N 0.650 121.248 120.500 0.162 0.000 2.621 229 R HA 0.439 4.776 4.340 -0.005 0.000 0.292 229 R C -1.181 175.126 176.300 0.012 0.000 0.969 229 R CA -0.714 55.478 56.100 0.152 0.000 0.887 229 R CB 2.813 33.150 30.300 0.062 0.000 1.180 229 R HN -0.029 nan 8.270 nan 0.000 0.450 230 L N 3.644 124.858 121.223 -0.014 0.000 2.410 230 L HA 0.585 4.922 4.340 -0.005 0.000 0.270 230 L C -1.513 175.396 176.870 0.065 0.000 0.983 230 L CA -0.711 54.059 54.840 -0.118 0.000 0.822 230 L CB 2.014 43.755 42.059 -0.531 0.000 1.285 230 L HN 0.492 nan 8.230 nan 0.000 0.409 231 V N 5.328 125.298 119.914 0.094 0.000 2.876 231 V HA 0.491 4.608 4.120 -0.005 0.000 0.312 231 V C -0.624 175.566 176.094 0.160 0.000 1.085 231 V CA -0.851 61.546 62.300 0.161 0.000 0.945 231 V CB 2.426 34.318 31.823 0.115 0.000 1.017 231 V HN 0.903 nan 8.190 nan 0.000 0.428 232 K N 4.516 125.023 120.400 0.178 0.000 2.258 232 K HA 0.562 4.879 4.320 -0.005 0.000 0.284 232 K C 0.322 177.018 176.600 0.161 0.000 1.051 232 K CA 0.030 56.426 56.287 0.183 0.000 0.923 232 K CB 0.883 33.482 32.500 0.164 0.000 1.046 232 K HN 0.991 nan 8.250 nan 0.000 0.474 233 G N 3.045 111.982 108.800 0.228 0.000 2.272 233 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.247 233 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.247 233 G C 0.509 175.362 174.900 -0.079 0.000 1.272 233 G CA -0.183 44.935 45.100 0.030 0.000 0.921 233 G HN 0.997 nan 8.290 nan 0.000 0.495 234 E N 1.797 121.917 120.200 -0.134 0.000 2.110 234 E HA -0.096 4.251 4.350 -0.005 0.000 0.193 234 E C 1.000 177.527 176.600 -0.121 0.000 0.988 234 E CA 1.244 57.595 56.400 -0.082 0.000 0.804 234 E CB -0.011 29.651 29.700 -0.064 0.000 0.745 234 E HN 0.681 nan 8.360 nan 0.000 0.458 235 K N -1.763 118.458 120.400 -0.298 0.000 2.568 235 K HA 0.291 4.608 4.320 -0.005 0.000 0.273 235 K C -1.820 174.490 176.600 -0.483 0.000 0.951 235 K CA -0.874 55.279 56.287 -0.223 0.000 0.854 235 K CB 0.932 33.385 32.500 -0.078 0.000 1.424 235 K HN -0.136 nan 8.250 nan 0.000 0.427 236 Y N 0.592 120.947 120.300 0.092 0.000 2.346 236 Y HA 0.225 4.772 4.550 -0.006 0.000 0.332 236 Y C 0.849 176.816 175.900 0.112 0.000 0.985 236 Y CA -0.780 57.388 58.100 0.113 0.000 1.112 236 Y CB 2.469 40.991 38.460 0.103 0.000 1.170 236 Y HN 0.919 nan 8.280 nan 0.000 0.447 237 E N 1.462 121.839 120.200 0.296 0.000 2.086 237 E HA -0.049 4.298 4.350 -0.005 0.000 0.190 237 E C -0.031 176.663 176.600 0.158 0.000 0.975 237 E CA 0.547 57.054 56.400 0.180 0.000 0.813 237 E CB 0.250 30.024 29.700 0.124 0.000 0.768 237 E HN 0.486 nan 8.360 nan 0.000 0.457 238 K N 1.228 121.780 120.400 0.253 0.000 3.419 238 K HA -0.211 4.106 4.320 -0.005 0.000 0.272 238 K C -0.421 176.226 176.600 0.078 0.000 0.973 238 K CA 0.486 56.876 56.287 0.172 0.000 0.749 238 K CB -1.650 30.914 32.500 0.106 0.000 1.403 238 K HN 0.213 nan 8.250 nan 0.000 0.456 239 R N 0.789 121.308 120.500 0.033 0.000 2.570 239 R HA 0.202 4.539 4.340 -0.005 0.000 0.277 239 R C -0.008 176.281 176.300 -0.020 0.000 1.039 239 R CA -0.001 56.028 56.100 -0.118 0.000 1.065 239 R CB 0.414 30.441 30.300 -0.455 0.000 0.964 239 R HN 0.348 nan 8.270 nan 0.000 0.428 240 I N 4.048 124.599 120.570 -0.032 0.000 2.321 240 I HA 0.033 4.200 4.170 -0.005 0.000 0.291 240 I C 1.278 177.392 176.117 -0.005 0.000 0.998 240 I CA -0.064 61.236 61.300 0.001 0.000 1.227 240 I CB 1.734 39.732 38.000 -0.003 0.000 1.368 240 I HN 0.830 nan 8.210 nan 0.000 0.466 241 E N 6.128 126.342 120.200 0.023 0.000 2.072 241 E HA 0.006 4.353 4.350 -0.005 0.000 0.190 241 E C 0.280 176.888 176.600 0.014 0.000 0.982 241 E CA 0.945 57.358 56.400 0.023 0.000 0.803 241 E CB 0.479 30.210 29.700 0.051 0.000 0.755 241 E HN 0.490 nan 8.360 nan 0.000 0.453 242 R N 0.772 121.283 120.500 0.019 0.000 2.468 242 R HA 0.271 4.608 4.340 -0.005 0.000 0.302 242 R C -1.513 174.779 176.300 -0.013 0.000 1.041 242 R CA -0.659 55.442 56.100 0.003 0.000 0.899 242 R CB 1.581 31.890 30.300 0.016 0.000 1.167 242 R HN 0.034 nan 8.270 nan 0.000 0.483 243 L N 2.444 123.647 121.223 -0.034 0.000 2.283 243 L HA 0.329 4.666 4.340 -0.005 0.000 0.287 243 L C -0.772 176.039 176.870 -0.099 0.000 1.073 243 L CA 0.468 55.281 54.840 -0.045 0.000 0.822 243 L CB 1.244 43.280 42.059 -0.038 0.000 1.186 243 L HN 0.450 nan 8.230 nan 0.000 0.436 244 S N 4.017 119.635 115.700 -0.136 0.000 2.552 244 S HA 0.772 5.239 4.470 -0.005 0.000 0.314 244 S C -0.777 173.695 174.600 -0.214 0.000 1.099 244 S CA -0.562 57.436 58.200 -0.337 0.000 1.070 244 S CB 1.583 64.375 63.200 -0.679 0.000 0.998 244 S HN 0.378 nan 8.310 nan 0.000 0.474 245 V N 4.119 123.930 119.914 -0.173 0.000 2.789 245 V HA 0.574 4.691 4.120 -0.005 0.000 0.311 245 V C -0.101 175.992 176.094 -0.002 0.000 1.073 245 V CA -1.137 61.145 62.300 -0.030 0.000 0.921 245 V CB 2.215 34.023 31.823 -0.026 0.000 1.009 245 V HN 0.916 nan 8.190 nan 0.000 0.426 246 R N 2.783 123.327 120.500 0.073 0.000 2.573 246 R HA 0.648 4.984 4.340 -0.005 0.000 0.272 246 R C -0.227 176.092 176.300 0.031 0.000 1.009 246 R CA -0.906 55.239 56.100 0.075 0.000 1.059 246 R CB 1.357 31.722 30.300 0.109 0.000 1.112 246 R HN 0.732 nan 8.270 nan 0.000 0.517 247 K N 1.149 121.561 120.400 0.020 0.000 2.180 247 K HA 0.177 4.494 4.320 -0.005 0.000 0.251 247 K C -0.877 175.727 176.600 0.007 0.000 1.014 247 K CA -0.480 55.812 56.287 0.008 0.000 0.913 247 K CB 0.485 32.987 32.500 0.004 0.000 1.008 247 K HN 0.850 nan 8.250 nan 0.000 0.490 263 R N 0.519 120.967 120.500 -0.087 0.000 2.092 263 R HA -0.101 4.236 4.340 -0.005 0.000 0.231 263 R C 2.086 178.350 176.300 -0.061 0.000 1.119 263 R CA 2.029 58.095 56.100 -0.057 0.000 0.970 263 R CB -0.257 30.033 30.300 -0.017 0.000 0.864 263 R HN 0.805 nan 8.270 nan 0.000 0.440 264 E N 0.493 120.659 120.200 -0.056 0.000 2.204 264 E HA -0.250 4.096 4.350 -0.005 0.000 0.195 264 E C 2.047 178.569 176.600 -0.131 0.000 0.990 264 E CA 0.990 57.357 56.400 -0.054 0.000 0.821 264 E CB 0.004 29.691 29.700 -0.023 0.000 0.750 264 E HN 0.265 nan 8.360 nan 0.000 0.477 265 R N 0.414 120.804 120.500 -0.184 0.000 2.066 265 R HA -0.095 4.242 4.340 -0.005 0.000 0.232 265 R C 2.435 178.611 176.300 -0.207 0.000 1.131 265 R CA 1.366 57.307 56.100 -0.265 0.000 0.955 265 R CB -0.202 29.793 30.300 -0.509 0.000 0.851 265 R HN 0.215 nan 8.270 nan 0.000 0.432 266 I N 0.780 121.246 120.570 -0.172 0.000 2.179 266 I HA -0.312 3.855 4.170 -0.005 0.000 0.242 266 I C 2.305 178.366 176.117 -0.092 0.000 1.088 266 I CA 1.392 62.622 61.300 -0.118 0.000 1.357 266 I CB -0.322 37.629 38.000 -0.082 0.000 1.051 266 I HN 0.223 nan 8.210 nan 0.000 0.409 267 I N 0.800 121.325 120.570 -0.075 0.000 2.208 267 I HA -0.316 3.851 4.170 -0.005 0.000 0.245 267 I C 2.399 178.425 176.117 -0.151 0.000 1.097 267 I CA 1.649 62.923 61.300 -0.043 0.000 1.363 267 I CB -0.441 37.578 38.000 0.031 0.000 1.051 267 I HN 0.188 nan 8.210 nan 0.000 0.413 268 K N 0.021 120.256 120.400 -0.276 0.000 2.288 268 K HA -0.145 4.172 4.320 -0.005 0.000 0.201 268 K C 2.171 178.657 176.600 -0.189 0.000 1.048 268 K CA 0.621 56.679 56.287 -0.381 0.000 0.956 268 K CB -0.018 32.245 32.500 -0.395 0.000 0.746 268 K HN 0.078 nan 8.250 nan 0.000 0.461 269 R N 1.203 121.627 120.500 -0.126 0.000 2.112 269 R HA 0.104 4.440 4.340 -0.005 0.000 0.216 269 R C 1.853 178.099 176.300 -0.089 0.000 1.080 269 R CA 1.293 57.344 56.100 -0.081 0.000 0.996 269 R CB -0.543 29.719 30.300 -0.064 0.000 0.902 269 R HN 0.075 nan 8.270 nan 0.000 0.449 270 A N 0.618 123.381 122.820 -0.094 0.000 1.972 270 A HA -0.018 4.299 4.320 -0.005 0.000 0.219 270 A C 2.255 179.736 177.584 -0.172 0.000 1.169 270 A CA 1.635 53.596 52.037 -0.126 0.000 0.635 270 A CB -0.929 18.022 19.000 -0.081 0.000 0.810 270 A HN 0.446 nan 8.150 nan 0.000 0.446 271 A N -0.612 122.194 122.820 -0.024 0.000 2.121 271 A HA 0.102 4.419 4.320 -0.005 0.000 0.218 271 A C 1.827 179.487 177.584 0.126 0.000 1.154 271 A CA 1.068 53.215 52.037 0.184 0.000 0.679 271 A CB -0.466 18.674 19.000 0.233 0.000 0.795 271 A HN 0.479 nan 8.150 nan 0.000 0.458 272 L N -0.545 120.667 121.223 -0.019 0.000 2.591 272 L HA 0.043 4.379 4.340 -0.005 0.000 0.228 272 L C 1.575 178.401 176.870 -0.073 0.000 1.133 272 L CA 0.101 54.935 54.840 -0.010 0.000 0.880 272 L CB -0.091 41.957 42.059 -0.019 0.000 1.033 272 L HN 0.272 nan 8.230 nan 0.000 0.450 273 E N 0.094 120.155 120.200 -0.231 0.000 2.435 273 E HA 0.045 4.392 4.350 -0.005 0.000 0.195 273 E C 0.112 176.552 176.600 -0.266 0.000 1.029 273 E CA 0.242 56.474 56.400 -0.279 0.000 0.865 273 E CB 0.141 29.607 29.700 -0.391 0.000 0.833 273 E HN 0.211 nan 8.360 nan 0.000 0.510 274 F N 1.625 121.573 119.950 -0.003 0.000 2.399 274 F HA 0.204 4.728 4.527 -0.005 0.000 0.342 274 F C 0.941 176.726 175.800 -0.026 0.000 1.106 274 F CA -0.113 57.877 58.000 -0.018 0.000 1.196 274 F CB 0.704 39.691 39.000 -0.022 0.000 1.163 274 F HN -0.263 nan 8.300 nan 0.000 0.547 275 E N 0.119 120.424 120.200 0.174 0.000 2.369 275 E HA 0.218 4.565 4.350 -0.005 0.000 0.270 275 E C -1.615 174.994 176.600 0.016 0.000 0.909 275 E CA -1.181 55.262 56.400 0.071 0.000 0.775 275 E CB 1.898 31.624 29.700 0.043 0.000 1.270 275 E HN 0.468 nan 8.360 nan 0.000 0.445 276 D N -0.177 120.215 120.400 -0.013 0.000 2.424 276 D HA 0.244 4.881 4.640 -0.005 0.000 0.244 276 D C 0.979 177.232 176.300 -0.080 0.000 1.134 276 D CA 1.813 55.776 54.000 -0.062 0.000 0.881 276 D CB 0.554 41.329 40.800 -0.043 0.000 1.191 276 D HN 0.599 nan 8.370 nan 0.000 0.445 277 G N 3.156 111.861 108.800 -0.158 0.000 2.184 277 G HA2 -0.333 3.623 3.960 -0.005 0.000 0.264 277 G HA3 -0.333 3.623 3.960 -0.005 0.000 0.264 277 G C 0.564 175.321 174.900 -0.239 0.000 0.975 277 G CA 0.446 45.451 45.100 -0.159 0.000 0.642 277 G HN 0.658 nan 8.290 nan 0.000 0.536 278 M N 0.469 119.953 119.600 -0.193 0.000 2.248 278 M HA 0.563 5.040 4.480 -0.005 0.000 0.337 278 M C -0.349 175.778 176.300 -0.289 0.000 1.121 278 M CA -0.174 55.054 55.300 -0.122 0.000 1.155 278 M CB 0.311 32.922 32.600 0.018 0.000 1.514 278 M HN 0.115 nan 8.290 nan 0.000 0.452 279 Y N 3.253 123.621 120.300 0.113 0.000 2.331 279 Y HA 0.665 5.212 4.550 -0.005 0.000 0.338 279 Y C 0.052 176.016 175.900 0.107 0.000 0.992 279 Y CA -0.503 57.670 58.100 0.122 0.000 1.121 279 Y CB 1.541 40.058 38.460 0.096 0.000 1.184 279 Y HN 0.774 nan 8.280 nan 0.000 0.469 280 A N 3.289 126.243 122.820 0.222 0.000 2.454 280 A HA 0.587 4.904 4.320 -0.005 0.000 0.302 280 A C -1.318 176.362 177.584 0.160 0.000 1.079 280 A CA -0.879 51.276 52.037 0.197 0.000 0.731 280 A CB 1.571 20.741 19.000 0.282 0.000 1.299 280 A HN 0.679 nan 8.150 nan 0.000 0.413 281 N N 1.892 120.670 118.700 0.130 0.000 2.399 281 N HA 0.501 5.238 4.740 -0.005 0.000 0.280 281 N C -1.728 173.844 175.510 0.104 0.000 1.008 281 N CA -0.232 52.875 53.050 0.095 0.000 0.894 281 N CB 0.998 39.524 38.487 0.066 0.000 1.273 281 N HN 0.599 nan 8.380 nan 0.000 0.486 282 L N 2.375 123.661 121.223 0.105 0.000 2.305 282 L HA 0.518 4.854 4.340 -0.005 0.000 0.284 282 L C 1.364 178.287 176.870 0.088 0.000 1.013 282 L CA -1.034 53.874 54.840 0.113 0.000 0.819 282 L CB 1.641 43.791 42.059 0.151 0.000 1.227 282 L HN 0.467 nan 8.230 nan 0.000 0.417 283 G N 2.911 111.760 108.800 0.083 0.000 2.634 283 G HA2 0.384 4.341 3.960 -0.005 0.000 0.255 283 G HA3 0.384 4.341 3.960 -0.005 0.000 0.255 283 G C 0.194 175.141 174.900 0.077 0.000 1.205 283 G CA -0.733 44.413 45.100 0.076 0.000 0.884 283 G HN 0.699 nan 8.290 nan 0.000 0.549 284 I N -1.003 119.609 120.570 0.070 0.000 2.892 284 I HA 0.504 4.671 4.170 -0.005 0.000 0.287 284 I C 1.044 177.206 176.117 0.076 0.000 1.205 284 I CA 0.314 61.659 61.300 0.074 0.000 1.409 284 I CB 0.197 38.232 38.000 0.060 0.000 1.367 284 I HN 1.199 nan 8.210 nan 0.000 0.597 285 G N 4.187 113.038 108.800 0.086 0.000 2.520 285 G HA2 -0.283 3.673 3.960 -0.005 0.000 0.248 285 G HA3 -0.283 3.673 3.960 -0.005 0.000 0.248 285 G C 0.409 175.362 174.900 0.088 0.000 1.161 285 G CA 0.158 45.307 45.100 0.081 0.000 0.946 285 G HN 0.733 nan 8.290 nan 0.000 0.565 286 I N 2.706 123.320 120.570 0.073 0.000 2.151 286 I HA -0.142 4.024 4.170 -0.005 0.000 0.243 286 I C 0.103 176.278 176.117 0.097 0.000 1.080 286 I CA 2.459 63.805 61.300 0.076 0.000 1.339 286 I CB -1.009 37.017 38.000 0.044 0.000 1.039 286 I HN 0.344 nan 8.210 nan 0.000 0.409 287 P HA -0.186 nan 4.420 nan 0.000 0.215 287 P C 1.787 179.190 177.300 0.171 0.000 1.153 287 P CA 1.176 64.343 63.100 0.111 0.000 0.853 287 P CB 0.011 31.762 31.700 0.085 0.000 0.788 288 L N -1.000 120.304 121.223 0.134 0.000 2.072 288 L HA -0.071 4.266 4.340 -0.005 0.000 0.205 288 L C 2.128 179.069 176.870 0.118 0.000 1.079 288 L CA 1.655 56.563 54.840 0.114 0.000 0.752 288 L CB -1.419 40.693 42.059 0.089 0.000 0.906 288 L HN -0.142 nan 8.230 nan 0.000 0.436 289 L N -0.378 120.929 121.223 0.141 0.000 2.083 289 L HA -0.181 4.155 4.340 -0.005 0.000 0.209 289 L C 2.666 179.682 176.870 0.242 0.000 1.083 289 L CA 1.111 56.047 54.840 0.161 0.000 0.752 289 L CB -0.955 41.207 42.059 0.171 0.000 0.899 289 L HN 0.382 nan 8.230 nan 0.000 0.433 290 A N 0.221 123.212 122.820 0.285 0.000 1.978 290 A HA -0.237 4.080 4.320 -0.005 0.000 0.220 290 A C 2.508 180.376 177.584 0.473 0.000 1.170 290 A CA 1.920 54.212 52.037 0.425 0.000 0.636 290 A CB -0.698 18.510 19.000 0.347 0.000 0.810 290 A HN 0.549 nan 8.150 nan 0.000 0.448 291 S N 0.483 116.338 115.700 0.258 0.000 2.442 291 S HA -0.182 4.285 4.470 -0.005 0.000 0.236 291 S C 1.529 176.046 174.600 -0.138 0.000 1.007 291 S CA 1.228 59.357 58.200 -0.118 0.000 0.965 291 S CB -0.689 62.397 63.200 -0.189 0.000 0.773 291 S HN 0.602 nan 8.310 nan 0.000 0.504 292 N N 1.023 119.680 118.700 -0.072 0.000 2.364 292 N HA 0.024 4.761 4.740 -0.005 0.000 0.183 292 N C 0.410 175.702 175.510 -0.363 0.000 1.022 292 N CA 0.965 53.858 53.050 -0.262 0.000 0.883 292 N CB -0.415 37.843 38.487 -0.382 0.000 0.965 292 N HN 0.560 nan 8.380 nan 0.000 0.438 293 F N 0.730 120.676 119.950 -0.006 0.000 2.693 293 F HA 0.331 4.855 4.527 -0.005 0.000 0.303 293 F C 0.867 176.662 175.800 -0.009 0.000 1.097 293 F CA -0.424 57.583 58.000 0.013 0.000 1.330 293 F CB -0.024 39.012 39.000 0.060 0.000 1.067 293 F HN -0.183 nan 8.300 nan 0.000 0.565 294 I N 0.295 120.874 120.570 0.016 0.000 2.710 294 I HA -0.090 4.077 4.170 -0.005 0.000 0.286 294 I C 1.112 177.203 176.117 -0.042 0.000 1.181 294 I CA -0.015 61.241 61.300 -0.073 0.000 1.430 294 I CB 0.513 38.322 38.000 -0.319 0.000 1.367 294 I HN -0.036 nan 8.210 nan 0.000 0.577 295 S N 7.413 123.108 115.700 -0.009 0.000 2.546 295 S HA 0.091 4.558 4.470 -0.005 0.000 0.290 295 S C -1.419 173.151 174.600 -0.050 0.000 1.290 295 S CA -1.013 57.181 58.200 -0.011 0.000 1.069 295 S CB 0.761 63.963 63.200 0.003 0.000 0.846 295 S HN 0.370 nan 8.310 nan 0.000 0.495 296 P HA -0.029 nan 4.420 nan 0.000 0.222 296 P C 0.688 177.954 177.300 -0.055 0.000 1.147 296 P CA 0.856 63.921 63.100 -0.058 0.000 0.790 296 P CB 0.067 31.741 31.700 -0.043 0.000 0.780 297 N N -1.438 117.238 118.700 -0.041 0.000 2.461 297 N HA 0.038 4.775 4.740 -0.005 0.000 0.188 297 N C 0.540 176.021 175.510 -0.048 0.000 1.134 297 N CA 0.365 53.393 53.050 -0.037 0.000 0.878 297 N CB 0.157 38.631 38.487 -0.021 0.000 0.972 297 N HN 0.280 nan 8.380 nan 0.000 0.456 298 M N 1.325 120.885 119.600 -0.066 0.000 2.294 298 M HA 0.151 4.628 4.480 -0.005 0.000 0.335 298 M C -0.818 175.394 176.300 -0.147 0.000 1.079 298 M CA -0.458 54.791 55.300 -0.085 0.000 0.982 298 M CB 1.452 34.016 32.600 -0.060 0.000 1.651 298 M HN -0.117 nan 8.290 nan 0.000 0.437 299 T N 2.217 116.661 114.554 -0.182 0.000 2.756 299 T HA 0.634 4.981 4.350 -0.005 0.000 0.290 299 T C -0.594 173.836 174.700 -0.450 0.000 0.985 299 T CA -0.751 61.169 62.100 -0.300 0.000 0.955 299 T CB 0.796 69.502 68.868 -0.270 0.000 0.930 299 T HN 0.408 nan 8.240 nan 0.000 0.451 300 V N 4.473 124.084 119.914 -0.504 0.000 2.487 300 V HA 0.362 4.479 4.120 -0.005 0.000 0.298 300 V C -0.536 175.219 176.094 -0.566 0.000 1.028 300 V CA -0.947 61.052 62.300 -0.502 0.000 0.860 300 V CB 1.426 33.010 31.823 -0.398 0.000 0.991 300 V HN 0.884 nan 8.190 nan 0.000 0.427 301 H N 5.359 124.272 119.070 -0.261 0.000 2.556 301 H HA 0.486 5.039 4.556 -0.005 0.000 0.310 301 H C -0.479 174.829 175.328 -0.034 0.000 1.057 301 H CA -0.349 55.604 56.048 -0.157 0.000 1.264 301 H CB 1.514 31.160 29.762 -0.194 0.000 1.404 301 H HN 0.431 nan 8.280 nan 0.000 0.462 302 L N 2.970 124.235 121.223 0.070 0.000 2.276 302 L HA 0.228 4.565 4.340 -0.005 0.000 0.286 302 L C 0.703 177.625 176.870 0.086 0.000 1.061 302 L CA -0.448 54.428 54.840 0.059 0.000 0.807 302 L CB 1.242 43.292 42.059 -0.015 0.000 1.177 302 L HN 0.391 nan 8.230 nan 0.000 0.429 303 Q N 2.216 122.078 119.800 0.104 0.000 2.256 303 Q HA 0.324 4.661 4.340 -0.005 0.000 0.257 303 Q C -1.148 174.860 176.000 0.013 0.000 0.936 303 Q CA -0.131 55.725 55.803 0.089 0.000 0.903 303 Q CB 2.159 30.959 28.738 0.104 0.000 1.263 303 Q HN 0.597 nan 8.270 nan 0.000 0.440 304 S N 2.129 117.803 115.700 -0.044 0.000 2.478 304 S HA 0.138 4.605 4.470 -0.005 0.000 0.312 304 S C 0.817 175.304 174.600 -0.188 0.000 1.094 304 S CA -0.577 57.553 58.200 -0.116 0.000 1.081 304 S CB 0.748 63.853 63.200 -0.159 0.000 1.007 304 S HN 0.664 nan 8.310 nan 0.000 0.475 305 E N 3.895 123.979 120.200 -0.192 0.000 2.409 305 E HA -0.149 4.198 4.350 -0.005 0.000 0.198 305 E C 0.656 177.061 176.600 -0.324 0.000 1.024 305 E CA 0.715 56.931 56.400 -0.307 0.000 0.861 305 E CB -0.426 29.151 29.700 -0.204 0.000 0.788 305 E HN 0.738 nan 8.360 nan 0.000 0.521 306 N N 1.271 119.660 118.700 -0.519 0.000 2.521 306 N HA 0.002 4.739 4.740 -0.005 0.000 0.188 306 N C 0.863 176.073 175.510 -0.501 0.000 1.146 306 N CA 0.875 53.469 53.050 -0.760 0.000 0.893 306 N CB 0.249 37.757 38.487 -1.632 0.000 0.975 306 N HN 0.300 nan 8.380 nan 0.000 0.451 307 G N 0.141 108.643 108.800 -0.497 0.000 2.327 307 G HA2 -0.087 3.870 3.960 -0.005 0.000 0.159 307 G HA3 -0.087 3.870 3.960 -0.005 0.000 0.159 307 G C -0.683 173.441 174.900 -1.294 0.000 1.056 307 G CA -0.377 44.222 45.100 -0.834 0.000 0.751 307 G HN 0.314 nan 8.290 nan 0.000 0.488 308 I N -0.390 119.624 120.570 -0.925 0.000 2.686 308 I HA 0.695 4.862 4.170 -0.005 0.000 0.295 308 I C -0.680 175.277 176.117 -0.267 0.000 1.114 308 I CA -1.369 59.529 61.300 -0.671 0.000 1.038 308 I CB 2.227 40.046 38.000 -0.303 0.000 1.238 308 I HN 0.089 nan 8.210 nan 0.000 0.420 309 L N 4.780 125.934 121.223 -0.114 0.000 2.376 309 L HA 0.854 5.191 4.340 -0.005 0.000 0.275 309 L C 0.205 177.051 176.870 -0.039 0.000 0.987 309 L CA 0.225 55.121 54.840 0.094 0.000 0.828 309 L CB 1.562 43.764 42.059 0.238 0.000 1.249 309 L HN 0.813 nan 8.230 nan 0.000 0.409 310 G N 4.432 113.235 108.800 0.005 0.000 2.186 310 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.130 310 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.130 310 G C -0.224 174.644 174.900 -0.054 0.000 1.031 310 G CA -0.242 44.855 45.100 -0.005 0.000 0.697 310 G HN 0.622 nan 8.290 nan 0.000 0.494 311 L N 0.521 121.710 121.223 -0.058 0.000 2.514 311 L HA 0.462 4.799 4.340 -0.005 0.000 0.280 311 L C 1.466 178.277 176.870 -0.098 0.000 1.223 311 L CA 0.873 55.664 54.840 -0.083 0.000 0.864 311 L CB 0.538 42.546 42.059 -0.086 0.000 1.118 311 L HN 0.341 nan 8.230 nan 0.000 0.494 312 G N 2.793 111.529 108.800 -0.106 0.000 3.075 312 G HA2 0.635 4.592 3.960 -0.005 0.000 0.253 312 G HA3 0.635 4.592 3.960 -0.005 0.000 0.253 312 G C -2.690 172.102 174.900 -0.179 0.000 1.353 312 G CA -0.869 44.158 45.100 -0.121 0.000 1.051 312 G HN 0.416 nan 8.290 nan 0.000 0.553 313 P HA 0.151 nan 4.420 nan 0.000 0.274 313 P C -0.891 176.283 177.300 -0.209 0.000 1.260 313 P CA -0.332 62.624 63.100 -0.239 0.000 0.793 313 P CB 0.454 32.073 31.700 -0.134 0.000 1.048 314 Y N 0.075 120.359 120.300 -0.027 0.000 2.550 314 Y HA 0.085 4.632 4.550 -0.005 0.000 0.343 314 Y C -1.217 174.672 175.900 -0.017 0.000 1.245 314 Y CA -1.613 56.477 58.100 -0.017 0.000 1.462 314 Y CB -1.264 37.188 38.460 -0.014 0.000 1.340 314 Y HN 0.307 nan 8.280 nan 0.000 0.604 315 P HA 0.074 nan 4.420 nan 0.000 0.271 315 P C -0.454 176.886 177.300 0.067 0.000 1.218 315 P CA -0.086 63.064 63.100 0.083 0.000 0.780 315 P CB 0.927 32.666 31.700 0.065 0.000 0.901 316 L N 1.715 122.962 121.223 0.039 0.000 2.472 316 L HA 0.035 4.371 4.340 -0.005 0.000 0.260 316 L C 2.362 179.245 176.870 0.021 0.000 1.209 316 L CA -0.118 54.738 54.840 0.026 0.000 0.817 316 L CB 0.050 42.118 42.059 0.016 0.000 1.106 316 L HN 0.379 nan 8.230 nan 0.000 0.479 317 Q N 1.771 121.578 119.800 0.013 0.000 2.173 317 Q HA -0.245 4.091 4.340 -0.005 0.000 0.208 317 Q C 1.561 177.566 176.000 0.008 0.000 0.989 317 Q CA 2.287 58.094 55.803 0.008 0.000 0.872 317 Q CB -0.167 28.573 28.738 0.002 0.000 0.909 317 Q HN 0.723 nan 8.270 nan 0.000 0.420 318 N N -0.681 118.024 118.700 0.009 0.000 2.461 318 N HA -0.102 4.635 4.740 -0.005 0.000 0.188 318 N C 0.367 175.883 175.510 0.009 0.000 1.134 318 N CA 0.710 53.765 53.050 0.008 0.000 0.878 318 N CB 0.074 38.566 38.487 0.008 0.000 0.972 318 N HN 0.433 nan 8.380 nan 0.000 0.456 319 E N 0.248 120.455 120.200 0.012 0.000 2.481 319 E HA 0.147 4.494 4.350 -0.005 0.000 0.198 319 E C -0.224 176.383 176.600 0.013 0.000 1.027 319 E CA -0.267 56.141 56.400 0.013 0.000 0.900 319 E CB 0.992 30.702 29.700 0.017 0.000 0.993 319 E HN 0.060 nan 8.360 nan 0.000 0.482 320 V N 2.593 122.515 119.914 0.013 0.000 2.599 320 V HA -0.020 4.096 4.120 -0.005 0.000 0.300 320 V C 0.022 176.117 176.094 0.000 0.000 1.034 320 V CA 0.613 62.920 62.300 0.012 0.000 1.115 320 V CB 0.622 32.450 31.823 0.009 0.000 0.934 320 V HN 0.139 nan 8.190 nan 0.000 0.485 321 D N 3.527 123.925 120.400 -0.003 0.000 2.763 321 D HA 0.448 5.085 4.640 -0.005 0.000 0.235 321 D C 0.518 176.803 176.300 -0.026 0.000 1.334 321 D CA -0.039 53.945 54.000 -0.027 0.000 0.950 321 D CB 2.040 42.811 40.800 -0.048 0.000 1.433 321 D HN 0.475 nan 8.370 nan 0.000 0.580 322 A N 3.286 126.092 122.820 -0.022 0.000 2.076 322 A HA -0.152 4.165 4.320 -0.005 0.000 0.220 322 A C 1.293 178.863 177.584 -0.024 0.000 1.160 322 A CA 1.198 53.232 52.037 -0.005 0.000 0.653 322 A CB -0.017 18.990 19.000 0.011 0.000 0.801 322 A HN 0.517 nan 8.150 nan 0.000 0.455 323 D N -1.442 118.908 120.400 -0.084 0.000 2.349 323 D HA 0.155 4.792 4.640 -0.005 0.000 0.224 323 D C -0.261 175.950 176.300 -0.149 0.000 1.029 323 D CA 0.389 54.306 54.000 -0.139 0.000 0.879 323 D CB 0.362 41.007 40.800 -0.258 0.000 0.906 323 D HN 0.313 nan 8.370 nan 0.000 0.528 324 L N 1.669 122.843 121.223 -0.082 0.000 2.442 324 L HA 0.385 4.722 4.340 -0.005 0.000 0.261 324 L C -0.838 176.038 176.870 0.011 0.000 1.000 324 L CA -0.760 54.051 54.840 -0.049 0.000 0.882 324 L CB 0.566 42.608 42.059 -0.029 0.000 1.207 324 L HN -0.096 nan 8.230 nan 0.000 0.443 325 I N 1.165 121.748 120.570 0.022 0.000 2.934 325 I HA 0.728 4.895 4.170 -0.005 0.000 0.306 325 I C -0.534 175.610 176.117 0.044 0.000 1.110 325 I CA -0.927 60.414 61.300 0.069 0.000 1.019 325 I CB 2.095 40.170 38.000 0.125 0.000 1.227 325 I HN 0.550 nan 8.210 nan 0.000 0.434 326 N N 2.798 121.545 118.700 0.078 0.000 2.418 326 N HA 0.425 5.162 4.740 -0.005 0.000 0.283 326 N C 0.751 176.311 175.510 0.082 0.000 1.267 326 N CA -0.151 52.922 53.050 0.037 0.000 0.975 326 N CB 0.538 39.057 38.487 0.054 0.000 1.167 326 N HN 0.815 nan 8.380 nan 0.000 0.581 327 A N -1.216 121.634 122.820 0.049 0.000 2.067 327 A HA 0.109 4.426 4.320 -0.005 0.000 0.219 327 A C 1.755 179.507 177.584 0.279 0.000 1.158 327 A CA 1.317 53.459 52.037 0.175 0.000 0.661 327 A CB -1.406 17.659 19.000 0.108 0.000 0.801 327 A HN 0.796 nan 8.150 nan 0.000 0.452 328 G N -1.225 107.673 108.800 0.162 0.000 3.124 328 G HA2 0.235 4.192 3.960 -0.005 0.000 0.212 328 G HA3 0.235 4.192 3.960 -0.005 0.000 0.212 328 G C 0.641 175.620 174.900 0.131 0.000 1.181 328 G CA 0.389 45.556 45.100 0.111 0.000 0.803 328 G HN 0.519 nan 8.290 nan 0.000 0.529 329 K N -0.690 119.839 120.400 0.214 0.000 3.281 329 K HA -0.163 4.154 4.320 -0.005 0.000 0.295 329 K C -0.212 176.470 176.600 0.138 0.000 1.233 329 K CA 0.905 57.309 56.287 0.196 0.000 0.866 329 K CB -1.186 31.389 32.500 0.124 0.000 1.265 329 K HN 0.564 nan 8.250 nan 0.000 0.482 330 E N 1.333 121.619 120.200 0.144 0.000 2.266 330 E HA 0.142 4.489 4.350 -0.005 0.000 0.277 330 E C 0.346 177.033 176.600 0.145 0.000 1.018 330 E CA -0.382 56.093 56.400 0.126 0.000 0.840 330 E CB 0.939 30.751 29.700 0.187 0.000 1.082 330 E HN 0.191 nan 8.360 nan 0.000 0.395 331 T N -0.536 114.080 114.554 0.104 0.000 2.934 331 T HA 0.199 4.546 4.350 -0.005 0.000 0.306 331 T C 0.061 174.877 174.700 0.193 0.000 1.042 331 T CA -0.636 61.528 62.100 0.107 0.000 1.145 331 T CB 0.757 69.662 68.868 0.063 0.000 0.982 331 T HN 0.224 nan 8.240 nan 0.000 0.544 332 V N 2.032 122.024 119.914 0.130 0.000 3.105 332 V HA 0.879 4.996 4.120 -0.005 0.000 0.311 332 V C -0.148 175.976 176.094 0.049 0.000 1.287 332 V CA -0.171 62.193 62.300 0.106 0.000 1.066 332 V CB 2.455 34.306 31.823 0.048 0.000 1.105 332 V HN 1.466 nan 8.190 nan 0.000 0.462 333 T N -0.397 114.161 114.554 0.006 0.000 2.888 333 T HA 0.828 5.175 4.350 -0.005 0.000 0.288 333 T C -0.645 174.042 174.700 -0.021 0.000 1.063 333 T CA -0.151 61.950 62.100 0.003 0.000 1.010 333 T CB 1.503 70.366 68.868 -0.008 0.000 1.214 333 T HN 1.490 nan 8.240 nan 0.000 0.533 334 V N -0.736 119.169 119.914 -0.014 0.000 2.960 334 V HA 0.769 4.886 4.120 -0.005 0.000 0.315 334 V C -0.339 175.727 176.094 -0.046 0.000 1.087 334 V CA -1.336 60.934 62.300 -0.050 0.000 0.982 334 V CB 1.095 32.865 31.823 -0.088 0.000 1.039 334 V HN 0.993 nan 8.190 nan 0.000 0.437 335 L N 1.382 122.573 121.223 -0.053 0.000 2.431 335 L HA 0.554 4.891 4.340 -0.005 0.000 0.260 335 L C -2.139 174.713 176.870 -0.030 0.000 1.098 335 L CA -1.833 52.985 54.840 -0.037 0.000 0.800 335 L CB 1.000 43.040 42.059 -0.032 0.000 1.210 335 L HN 0.460 nan 8.230 nan 0.000 0.465 336 P HA 0.085 nan 4.420 nan 0.000 0.267 336 P C 0.440 177.731 177.300 -0.015 0.000 1.200 336 P CA 0.475 63.568 63.100 -0.012 0.000 0.772 336 P CB 0.541 32.238 31.700 -0.004 0.000 0.855 337 G N 0.650 109.435 108.800 -0.025 0.000 2.143 337 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.248 337 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.248 337 G C 0.472 175.327 174.900 -0.075 0.000 0.991 337 G CA 0.013 45.089 45.100 -0.039 0.000 0.689 337 G HN 0.837 nan 8.290 nan 0.000 0.522 338 A N -0.427 122.332 122.820 -0.102 0.000 2.296 338 A HA 0.877 5.194 4.320 -0.005 0.000 0.264 338 A C 0.812 178.250 177.584 -0.242 0.000 1.097 338 A CA 0.913 52.841 52.037 -0.182 0.000 0.811 338 A CB 0.689 19.540 19.000 -0.249 0.000 1.072 338 A HN 2.028 nan 8.150 nan 0.000 0.495 339 S N -1.357 114.148 115.700 -0.325 0.000 2.588 339 S HA 0.742 5.209 4.470 -0.005 0.000 0.275 339 S C -1.373 172.891 174.600 -0.559 0.000 1.130 339 S CA -0.637 57.396 58.200 -0.277 0.000 0.855 339 S CB 0.860 64.060 63.200 0.000 0.000 1.116 339 S HN 0.534 nan 8.310 nan 0.000 0.472 340 Y N 0.678 120.907 120.300 -0.119 0.000 2.509 340 Y HA 0.840 5.387 4.550 -0.005 0.000 0.341 340 Y C -0.252 175.467 175.900 -0.302 0.000 1.038 340 Y CA -1.069 56.781 58.100 -0.415 0.000 1.089 340 Y CB 1.587 39.867 38.460 -0.301 0.000 1.241 340 Y HN 0.888 nan 8.280 nan 0.000 0.468 341 F N -2.762 117.164 119.950 -0.039 0.000 2.817 341 F HA 0.711 5.235 4.527 -0.005 0.000 0.317 341 F C -0.642 175.038 175.800 -0.199 0.000 1.168 341 F CA -1.544 56.367 58.000 -0.149 0.000 0.911 341 F CB 0.508 39.404 39.000 -0.173 0.000 1.337 341 F HN 0.230 nan 8.300 nan 0.000 0.464 342 S N -0.039 115.648 115.700 -0.022 0.000 2.634 342 S HA 0.244 4.711 4.470 -0.005 0.000 0.261 342 S C 0.873 175.382 174.600 -0.152 0.000 1.271 342 S CA -0.137 57.951 58.200 -0.187 0.000 0.985 342 S CB 1.338 64.398 63.200 -0.233 0.000 0.968 342 S HN 0.676 nan 8.310 nan 0.000 0.568 343 S N 1.695 117.196 115.700 -0.333 0.000 2.402 343 S HA -0.126 4.341 4.470 -0.005 0.000 0.229 343 S C 1.709 176.207 174.600 -0.169 0.000 1.021 343 S CA 1.266 59.246 58.200 -0.367 0.000 0.974 343 S CB -0.411 62.122 63.200 -1.111 0.000 0.800 343 S HN 0.854 nan 8.310 nan 0.000 0.484 344 D N 1.299 121.566 120.400 -0.222 0.000 2.178 344 D HA -0.118 4.518 4.640 -0.005 0.000 0.202 344 D C 1.507 177.766 176.300 -0.069 0.000 0.974 344 D CA 0.757 54.688 54.000 -0.115 0.000 0.841 344 D CB -0.322 40.386 40.800 -0.153 0.000 0.953 344 D HN 0.247 nan 8.370 nan 0.000 0.478 345 E N 0.750 120.899 120.200 -0.085 0.000 2.107 345 E HA -0.099 4.248 4.350 -0.005 0.000 0.191 345 E C 2.070 178.573 176.600 -0.162 0.000 0.982 345 E CA 0.532 56.856 56.400 -0.127 0.000 0.809 345 E CB -0.322 29.312 29.700 -0.111 0.000 0.756 345 E HN 0.284 nan 8.360 nan 0.000 0.459 346 S N -0.068 115.624 115.700 -0.013 0.000 2.370 346 S HA -0.133 4.334 4.470 -0.005 0.000 0.226 346 S C 1.731 176.119 174.600 -0.353 0.000 1.033 346 S CA 0.951 59.097 58.200 -0.090 0.000 1.011 346 S CB -0.209 62.923 63.200 -0.113 0.000 0.852 346 S HN 0.140 nan 8.310 nan 0.000 0.457 347 F N 1.440 121.365 119.950 -0.041 0.000 2.512 347 F HA 0.339 4.862 4.527 -0.005 0.000 0.296 347 F C 2.386 178.165 175.800 -0.035 0.000 1.110 347 F CA 0.434 58.421 58.000 -0.022 0.000 1.446 347 F CB -0.549 38.446 39.000 -0.009 0.000 1.092 347 F HN 0.273 nan 8.300 nan 0.000 0.554 348 A N -0.067 122.765 122.820 0.020 0.000 1.898 348 A HA -0.202 4.115 4.320 -0.005 0.000 0.216 348 A C 2.261 179.831 177.584 -0.023 0.000 1.181 348 A CA 1.524 53.549 52.037 -0.021 0.000 0.620 348 A CB -0.702 18.241 19.000 -0.097 0.000 0.819 348 A HN 0.390 nan 8.150 nan 0.000 0.442 349 M N -0.525 118.986 119.600 -0.148 0.000 2.086 349 M HA -0.127 4.350 4.480 -0.005 0.000 0.261 349 M C 1.928 178.242 176.300 0.024 0.000 1.067 349 M CA 1.862 57.066 55.300 -0.160 0.000 1.116 349 M CB -0.294 32.062 32.600 -0.406 0.000 1.348 349 M HN 0.437 nan 8.290 nan 0.000 0.407 350 I N -0.642 119.897 120.570 -0.051 0.000 2.163 350 I HA -0.281 3.885 4.170 -0.005 0.000 0.240 350 I C 2.666 178.834 176.117 0.084 0.000 1.081 350 I CA 1.222 62.524 61.300 0.002 0.000 1.353 350 I CB -0.539 37.424 38.000 -0.062 0.000 1.054 350 I HN 0.328 nan 8.210 nan 0.000 0.407 351 R N 1.095 121.675 120.500 0.133 0.000 2.148 351 R HA -0.110 4.227 4.340 -0.005 0.000 0.227 351 R C 1.998 178.358 176.300 0.100 0.000 1.103 351 R CA 1.357 57.544 56.100 0.146 0.000 0.983 351 R CB -0.332 30.075 30.300 0.179 0.000 0.874 351 R HN 0.422 nan 8.270 nan 0.000 0.451 352 G N -0.937 107.919 108.800 0.094 0.000 2.848 352 G HA2 0.074 4.031 3.960 -0.005 0.000 0.208 352 G HA3 0.074 4.031 3.960 -0.005 0.000 0.208 352 G C 0.774 175.534 174.900 -0.234 0.000 1.152 352 G CA 0.376 45.482 45.100 0.010 0.000 0.789 352 G HN 0.516 nan 8.290 nan 0.000 0.531 353 G N -0.143 108.588 108.800 -0.115 0.000 2.160 353 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.251 353 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.251 353 G C 0.881 175.641 174.900 -0.233 0.000 1.008 353 G CA 0.532 45.546 45.100 -0.144 0.000 0.724 353 G HN 0.597 nan 8.290 nan 0.000 0.514 354 H N -1.044 117.986 119.070 -0.066 0.000 2.495 354 H HA 0.120 4.673 4.556 -0.005 0.000 0.287 354 H C 1.529 176.801 175.328 -0.094 0.000 1.033 354 H CA 1.119 57.096 56.048 -0.119 0.000 1.307 354 H CB 0.308 29.945 29.762 -0.208 0.000 1.401 354 H HN 0.339 nan 8.280 nan 0.000 0.555 355 V N 2.495 122.443 119.914 0.056 0.000 2.530 355 V HA -0.035 4.082 4.120 -0.005 0.000 0.282 355 V C 0.782 176.941 176.094 0.109 0.000 1.048 355 V CA 0.110 62.470 62.300 0.101 0.000 0.997 355 V CB 1.247 33.118 31.823 0.080 0.000 0.987 355 V HN 0.401 nan 8.190 nan 0.000 0.477 356 N N 3.218 122.021 118.700 0.171 0.000 2.300 356 N HA 0.089 4.825 4.740 -0.005 0.000 0.179 356 N C -0.019 175.543 175.510 0.087 0.000 1.016 356 N CA 0.325 53.449 53.050 0.123 0.000 0.876 356 N CB 0.225 38.802 38.487 0.150 0.000 0.979 356 N HN 0.511 nan 8.380 nan 0.000 0.432 357 L N 0.066 121.348 121.223 0.099 0.000 2.438 357 L HA 0.453 4.790 4.340 -0.005 0.000 0.270 357 L C -1.391 175.521 176.870 0.071 0.000 0.972 357 L CA -0.315 54.564 54.840 0.064 0.000 0.831 357 L CB 2.283 44.368 42.059 0.044 0.000 1.273 357 L HN -0.259 nan 8.230 nan 0.000 0.405 358 T N 6.470 121.055 114.554 0.051 0.000 2.770 358 T HA 0.557 4.904 4.350 -0.005 0.000 0.283 358 T C -0.648 174.074 174.700 0.036 0.000 0.988 358 T CA -0.178 61.956 62.100 0.057 0.000 0.957 358 T CB 0.792 69.697 68.868 0.062 0.000 0.930 358 T HN 0.679 nan 8.240 nan 0.000 0.443 359 M N 5.795 125.419 119.600 0.039 0.000 2.253 359 M HA 0.641 5.118 4.480 -0.005 0.000 0.314 359 M C -2.001 174.323 176.300 0.041 0.000 1.019 359 M CA -0.914 54.395 55.300 0.014 0.000 0.932 359 M CB 0.739 33.321 32.600 -0.029 0.000 1.606 359 M HN 0.537 nan 8.290 nan 0.000 0.430 360 L N 3.081 124.327 121.223 0.038 0.000 2.479 360 L HA 0.982 5.319 4.340 -0.005 0.000 0.255 360 L C -0.128 176.769 176.870 0.044 0.000 1.026 360 L CA -0.724 54.147 54.840 0.052 0.000 0.842 360 L CB 0.601 42.700 42.059 0.067 0.000 1.444 360 L HN 0.601 nan 8.230 nan 0.000 0.409 361 G N -0.760 108.070 108.800 0.051 0.000 2.599 361 G HA2 0.746 4.703 3.960 -0.005 0.000 0.264 361 G HA3 0.746 4.703 3.960 -0.005 0.000 0.264 361 G C -0.880 174.049 174.900 0.049 0.000 1.200 361 G CA 0.019 45.145 45.100 0.044 0.000 0.896 361 G HN 1.159 nan 8.290 nan 0.000 0.536 362 A N 0.094 122.937 122.820 0.038 0.000 2.587 362 A HA 0.629 4.946 4.320 -0.005 0.000 0.293 362 A C 0.485 178.086 177.584 0.028 0.000 1.087 362 A CA -0.632 51.429 52.037 0.041 0.000 0.692 362 A CB 1.364 20.381 19.000 0.028 0.000 1.291 362 A HN 0.567 nan 8.150 nan 0.000 0.407 363 M N -0.268 119.350 119.600 0.029 0.000 2.429 363 M HA 0.151 4.628 4.480 -0.005 0.000 0.265 363 M C 0.385 176.687 176.300 0.003 0.000 1.120 363 M CA 1.286 56.595 55.300 0.014 0.000 1.173 363 M CB 0.215 32.819 32.600 0.007 0.000 1.343 363 M HN 0.725 nan 8.290 nan 0.000 0.464 364 Q N -0.424 119.379 119.800 0.004 0.000 2.418 364 Q HA 0.643 4.980 4.340 -0.005 0.000 0.282 364 Q C -1.544 174.447 176.000 -0.016 0.000 1.044 364 Q CA -0.757 55.040 55.803 -0.011 0.000 0.813 364 Q CB 3.563 32.296 28.738 -0.008 0.000 1.428 364 Q HN -0.057 nan 8.270 nan 0.000 0.402 365 V N 0.953 120.839 119.914 -0.046 0.000 2.760 365 V HA 0.545 4.662 4.120 -0.005 0.000 0.309 365 V C -0.378 175.664 176.094 -0.088 0.000 1.077 365 V CA -0.708 61.559 62.300 -0.055 0.000 0.910 365 V CB 1.979 33.758 31.823 -0.074 0.000 1.008 365 V HN 0.929 nan 8.190 nan 0.000 0.424 366 S N 2.863 118.519 115.700 -0.072 0.000 2.713 366 S HA 0.411 4.878 4.470 -0.005 0.000 0.283 366 S C 1.047 175.540 174.600 -0.179 0.000 1.161 366 S CA -0.290 57.849 58.200 -0.102 0.000 0.999 366 S CB 1.474 64.649 63.200 -0.042 0.000 1.039 366 S HN 0.771 nan 8.310 nan 0.000 0.548 367 K N -0.168 120.067 120.400 -0.276 0.000 2.089 367 K HA -0.196 4.121 4.320 -0.005 0.000 0.210 367 K C 0.527 176.806 176.600 -0.535 0.000 1.048 367 K CA 1.860 57.861 56.287 -0.477 0.000 0.926 367 K CB -0.376 31.724 32.500 -0.668 0.000 0.714 367 K HN 0.791 nan 8.250 nan 0.000 0.448 368 Y N -0.876 119.399 120.300 -0.041 0.000 2.524 368 Y HA 0.260 4.807 4.550 -0.005 0.000 0.266 368 Y C 1.165 177.055 175.900 -0.016 0.000 1.180 368 Y CA 0.193 58.279 58.100 -0.022 0.000 1.244 368 Y CB 1.047 39.501 38.460 -0.010 0.000 1.125 368 Y HN 0.333 nan 8.280 nan 0.000 0.524 369 G N -0.478 108.346 108.800 0.040 0.000 2.163 369 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.213 369 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.213 369 G C -0.350 174.575 174.900 0.042 0.000 0.991 369 G CA -0.296 44.826 45.100 0.036 0.000 0.653 369 G HN 0.221 nan 8.290 nan 0.000 0.518 370 D N -0.069 120.358 120.400 0.045 0.000 2.399 370 D HA 0.486 5.123 4.640 -0.005 0.000 0.241 370 D C 0.400 176.718 176.300 0.031 0.000 1.133 370 D CA 0.217 54.242 54.000 0.042 0.000 0.890 370 D CB 1.757 42.579 40.800 0.037 0.000 1.201 370 D HN 0.418 nan 8.370 nan 0.000 0.432 371 L N 0.582 121.835 121.223 0.050 0.000 2.365 371 L HA 0.668 5.005 4.340 -0.005 0.000 0.273 371 L C -1.387 175.539 176.870 0.093 0.000 1.000 371 L CA -0.731 54.145 54.840 0.060 0.000 0.819 371 L CB 1.864 43.965 42.059 0.069 0.000 1.284 371 L HN 0.368 nan 8.230 nan 0.000 0.418 372 A N 3.738 126.607 122.820 0.083 0.000 2.332 372 A HA 0.695 5.012 4.320 -0.005 0.000 0.300 372 A C -0.434 177.214 177.584 0.106 0.000 1.153 372 A CA -0.198 51.902 52.037 0.104 0.000 0.764 372 A CB 0.410 19.432 19.000 0.036 0.000 1.174 372 A HN 0.866 nan 8.150 nan 0.000 0.467 373 N N 1.436 120.250 118.700 0.189 0.000 2.228 373 N HA -0.030 4.706 4.740 -0.005 0.000 0.237 373 N C 0.077 175.742 175.510 0.258 0.000 1.382 373 N CA 0.158 53.309 53.050 0.167 0.000 0.787 373 N CB -0.207 38.367 38.487 0.145 0.000 1.320 373 N HN 0.839 nan 8.380 nan 0.000 0.507 374 W N 0.192 121.530 121.300 0.064 0.000 2.661 374 W HA 0.554 5.211 4.660 -0.005 0.000 0.288 374 W C -0.648 175.927 176.519 0.092 0.000 1.014 374 W CA -0.339 57.057 57.345 0.086 0.000 1.396 374 W CB 0.285 29.797 29.460 0.087 0.000 0.963 374 W HN -0.014 nan 8.180 nan 0.000 0.584 375 M N 1.681 120.933 119.600 -0.581 0.000 2.413 375 M HA 0.539 5.016 4.480 -0.005 0.000 0.287 375 M C -2.377 173.697 176.300 -0.376 0.000 1.186 375 M CA -0.466 54.457 55.300 -0.628 0.000 0.927 375 M CB 2.621 34.398 32.600 -1.372 0.000 1.715 375 M HN -0.081 nan 8.290 nan 0.000 0.478 376 I N 4.993 125.430 120.570 -0.221 0.000 2.448 376 I HA 0.397 4.564 4.170 -0.005 0.000 0.281 376 I C -2.343 173.699 176.117 -0.126 0.000 1.027 376 I CA -1.934 59.279 61.300 -0.145 0.000 1.111 376 I CB 1.839 39.788 38.000 -0.084 0.000 1.236 376 I HN 0.467 nan 8.210 nan 0.000 0.452 377 P HA -0.041 nan 4.420 nan 0.000 0.261 377 P C 0.956 178.217 177.300 -0.064 0.000 1.173 377 P CA 0.894 63.947 63.100 -0.079 0.000 0.760 377 P CB 0.489 32.150 31.700 -0.065 0.000 0.783 378 G N 2.178 110.940 108.800 -0.062 0.000 2.187 378 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.261 378 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.261 378 G C 0.811 175.644 174.900 -0.111 0.000 1.000 378 G CA 1.220 46.250 45.100 -0.117 0.000 0.718 378 G HN 0.640 nan 8.290 nan 0.000 0.519 379 K N -1.811 118.539 120.400 -0.084 0.000 2.868 379 K HA 0.475 4.791 4.320 -0.005 0.000 0.197 379 K C 0.289 176.868 176.600 -0.035 0.000 1.543 379 K CA 0.359 56.609 56.287 -0.061 0.000 1.212 379 K CB 0.296 32.766 32.500 -0.051 0.000 1.840 379 K HN 0.566 nan 8.250 nan 0.000 0.571 380 L N 2.638 123.843 121.223 -0.030 0.000 2.377 380 L HA 0.496 4.833 4.340 -0.005 0.000 0.270 380 L C -1.309 175.574 176.870 0.021 0.000 0.991 380 L CA -0.607 54.237 54.840 0.007 0.000 0.851 380 L CB 1.905 43.965 42.059 0.003 0.000 1.218 380 L HN 0.082 nan 8.230 nan 0.000 0.420 381 V N 1.659 121.632 119.914 0.099 0.000 2.468 381 V HA 0.552 4.669 4.120 -0.005 0.000 0.256 381 V C 0.195 176.470 176.094 0.301 0.000 0.998 381 V CA -0.340 62.084 62.300 0.206 0.000 1.114 381 V CB 0.420 32.398 31.823 0.259 0.000 1.378 381 V HN 0.613 nan 8.190 nan 0.000 0.573 382 K N 1.931 122.453 120.400 0.203 0.000 2.358 382 K HA 0.561 4.878 4.320 -0.005 0.000 0.200 382 K C 0.956 177.592 176.600 0.060 0.000 1.030 382 K CA 0.601 56.912 56.287 0.040 0.000 1.097 382 K CB 0.848 33.306 32.500 -0.070 0.000 0.862 382 K HN 1.267 nan 8.250 nan 0.000 0.534 383 G N 1.991 110.992 108.800 0.334 0.000 2.662 383 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.686 383 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.686 383 G C 0.361 175.542 174.900 0.467 0.000 1.271 383 G CA -0.126 45.200 45.100 0.376 0.000 0.816 383 G HN 0.058 nan 8.290 nan 0.000 0.608 384 M N 0.774 120.499 119.600 0.209 0.000 2.502 384 M HA 0.374 4.851 4.480 -0.005 0.000 0.243 384 M C 1.545 177.906 176.300 0.101 0.000 1.130 384 M CA 1.846 57.199 55.300 0.088 0.000 1.055 384 M CB -1.328 30.992 32.600 -0.465 0.000 1.457 384 M HN 2.758 nan 8.290 nan 0.000 0.488 385 G N 1.762 110.648 108.800 0.143 0.000 2.634 385 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.309 385 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.309 385 G C 0.646 175.600 174.900 0.089 0.000 1.265 385 G CA 0.470 45.656 45.100 0.142 0.000 0.998 385 G HN 0.834 nan 8.290 nan 0.000 0.551 386 G N 0.086 109.000 108.800 0.189 0.000 3.284 386 G HA2 0.560 4.516 3.960 -0.005 0.000 0.236 386 G HA3 0.560 4.516 3.960 -0.005 0.000 0.236 386 G C 1.588 176.614 174.900 0.209 0.000 1.158 386 G CA 1.675 46.926 45.100 0.252 0.000 0.774 386 G HN 1.600 nan 8.290 nan 0.000 0.545 387 A N 1.046 123.938 122.820 0.121 0.000 1.908 387 A HA -0.067 4.250 4.320 -0.005 0.000 0.218 387 A C 2.326 179.952 177.584 0.069 0.000 1.181 387 A CA 1.517 53.616 52.037 0.104 0.000 0.627 387 A CB -0.318 18.745 19.000 0.106 0.000 0.818 387 A HN 0.405 nan 8.150 nan 0.000 0.445 388 M N -0.602 118.993 119.600 -0.009 0.000 2.229 388 M HA -0.133 4.344 4.480 -0.005 0.000 0.264 388 M C 1.329 177.659 176.300 0.051 0.000 1.063 388 M CA 1.437 56.721 55.300 -0.025 0.000 1.114 388 M CB -0.498 32.023 32.600 -0.132 0.000 1.387 388 M HN 0.413 nan 8.290 nan 0.000 0.420 389 D N 0.479 120.938 120.400 0.098 0.000 2.149 389 D HA -0.055 4.582 4.640 -0.005 0.000 0.201 389 D C 2.051 178.475 176.300 0.207 0.000 0.972 389 D CA 1.145 55.259 54.000 0.190 0.000 0.835 389 D CB -0.030 40.973 40.800 0.339 0.000 0.966 389 D HN 0.359 nan 8.370 nan 0.000 0.476 390 L N 1.050 122.397 121.223 0.206 0.000 2.191 390 L HA -0.113 4.224 4.340 -0.005 0.000 0.212 390 L C 2.183 179.119 176.870 0.109 0.000 1.103 390 L CA 0.669 55.602 54.840 0.155 0.000 0.769 390 L CB -0.019 42.128 42.059 0.147 0.000 0.908 390 L HN 0.011 nan 8.230 nan 0.000 0.438 391 V N -5.157 114.816 119.914 0.099 0.000 3.483 391 V HA 0.131 4.248 4.120 -0.005 0.000 0.301 391 V C 1.959 178.098 176.094 0.075 0.000 1.389 391 V CA 0.526 62.873 62.300 0.078 0.000 1.101 391 V CB 0.058 31.925 31.823 0.072 0.000 0.971 391 V HN 0.365 nan 8.190 nan 0.000 0.434 392 S N -0.263 115.490 115.700 0.089 0.000 2.461 392 S HA 0.063 4.530 4.470 -0.005 0.000 0.228 392 S C 1.211 175.853 174.600 0.070 0.000 1.005 392 S CA 0.851 59.102 58.200 0.086 0.000 0.942 392 S CB -0.233 63.036 63.200 0.116 0.000 0.776 392 S HN 0.624 nan 8.310 nan 0.000 0.514 393 S N 0.441 116.182 115.700 0.068 0.000 2.475 393 S HA 0.688 5.155 4.470 -0.005 0.000 0.281 393 S C 1.034 175.656 174.600 0.035 0.000 1.198 393 S CA -0.228 58.003 58.200 0.052 0.000 1.063 393 S CB 1.104 64.327 63.200 0.038 0.000 0.972 393 S HN 0.511 nan 8.310 nan 0.000 0.486 394 A N 5.154 127.991 122.820 0.027 0.000 2.067 394 A HA 0.010 4.327 4.320 -0.005 0.000 0.219 394 A C 1.911 179.505 177.584 0.018 0.000 1.158 394 A CA 1.116 53.166 52.037 0.023 0.000 0.661 394 A CB -0.275 18.736 19.000 0.019 0.000 0.801 394 A HN 0.891 nan 8.150 nan 0.000 0.452 395 K N -0.474 119.931 120.400 0.008 0.000 2.288 395 K HA 0.003 4.320 4.320 -0.005 0.000 0.201 395 K C -0.076 176.526 176.600 0.004 0.000 1.048 395 K CA 0.812 57.095 56.287 -0.005 0.000 0.956 395 K CB -0.008 32.467 32.500 -0.041 0.000 0.746 395 K HN 0.321 nan 8.250 nan 0.000 0.461 396 T N 1.872 116.434 114.554 0.014 0.000 2.806 396 T HA 0.104 4.451 4.350 -0.005 0.000 0.290 396 T C -0.338 174.381 174.700 0.031 0.000 0.966 396 T CA -0.481 61.636 62.100 0.027 0.000 1.060 396 T CB 1.370 70.260 68.868 0.036 0.000 0.927 396 T HN 0.033 nan 8.240 nan 0.000 0.485 397 K N 3.104 123.523 120.400 0.031 0.000 2.379 397 K HA 0.309 4.626 4.320 -0.005 0.000 0.284 397 K C -0.934 175.681 176.600 0.024 0.000 1.044 397 K CA -0.339 55.962 56.287 0.024 0.000 0.974 397 K CB 0.341 32.850 32.500 0.016 0.000 0.962 397 K HN 0.306 nan 8.250 nan 0.000 0.474 398 V N 5.663 125.592 119.914 0.025 0.000 2.357 398 V HA 0.252 4.369 4.120 -0.005 0.000 0.284 398 V C -0.619 175.484 176.094 0.014 0.000 1.018 398 V CA -0.847 61.469 62.300 0.027 0.000 0.841 398 V CB 1.586 33.432 31.823 0.038 0.000 0.991 398 V HN 0.535 nan 8.190 nan 0.000 0.437 399 V N 6.106 126.021 119.914 0.001 0.000 2.409 399 V HA 0.441 4.558 4.120 -0.005 0.000 0.291 399 V C -0.070 176.020 176.094 -0.006 0.000 1.020 399 V CA -0.620 61.672 62.300 -0.013 0.000 0.848 399 V CB 2.007 33.799 31.823 -0.052 0.000 0.990 399 V HN 0.574 nan 8.190 nan 0.000 0.430 400 V N 4.599 124.514 119.914 0.002 0.000 2.439 400 V HA 0.530 4.647 4.120 -0.005 0.000 0.282 400 V C 0.421 176.513 176.094 -0.005 0.000 1.039 400 V CA -0.243 62.060 62.300 0.006 0.000 0.913 400 V CB 2.124 33.952 31.823 0.007 0.000 0.983 400 V HN 1.031 nan 8.190 nan 0.000 0.460 401 T N 4.173 118.726 114.554 -0.003 0.000 2.815 401 T HA 0.821 5.167 4.350 -0.005 0.000 0.289 401 T C -0.700 173.997 174.700 -0.004 0.000 1.000 401 T CA -0.685 61.409 62.100 -0.011 0.000 0.958 401 T CB 1.117 69.979 68.868 -0.010 0.000 0.944 401 T HN 0.750 nan 8.240 nan 0.000 0.442 402 M N 0.409 120.001 119.600 -0.012 0.000 2.603 402 M HA 0.605 5.082 4.480 -0.005 0.000 0.275 402 M C -1.398 174.895 176.300 -0.012 0.000 1.226 402 M CA -1.000 54.295 55.300 -0.009 0.000 0.870 402 M CB 1.740 34.334 32.600 -0.010 0.000 1.716 402 M HN 0.344 nan 8.290 nan 0.000 0.482 403 E N 0.882 121.081 120.200 -0.001 0.000 2.392 403 E HA 0.010 4.357 4.350 -0.005 0.000 0.264 403 E C 0.090 176.715 176.600 0.042 0.000 1.024 403 E CA 0.211 56.619 56.400 0.014 0.000 0.903 403 E CB 0.890 30.597 29.700 0.012 0.000 0.963 403 E HN 0.772 nan 8.360 nan 0.000 0.432 404 H N 1.673 120.740 119.070 -0.006 0.000 2.319 404 H HA -0.088 4.465 4.556 -0.005 0.000 0.297 404 H C 0.042 175.401 175.328 0.051 0.000 1.097 404 H CA 1.689 57.754 56.048 0.028 0.000 1.285 404 H CB 0.473 30.248 29.762 0.023 0.000 1.368 404 H HN 0.221 nan 8.280 nan 0.000 0.495 405 S N -1.425 114.402 115.700 0.211 0.000 2.634 405 S HA 0.712 5.179 4.470 -0.005 0.000 0.296 405 S C -0.674 173.973 174.600 0.078 0.000 1.104 405 S CA -0.542 57.756 58.200 0.163 0.000 0.920 405 S CB 2.108 65.424 63.200 0.194 0.000 1.111 405 S HN 0.554 nan 8.310 nan 0.000 0.493 406 A N 1.130 123.982 122.820 0.054 0.000 2.298 406 A HA 0.579 4.896 4.320 -0.005 0.000 0.302 406 A C 1.042 178.633 177.584 0.012 0.000 1.177 406 A CA -0.420 51.632 52.037 0.025 0.000 0.912 406 A CB -0.042 18.966 19.000 0.014 0.000 1.331 406 A HN 0.856 nan 8.150 nan 0.000 0.504 407 K N -0.343 120.058 120.400 0.003 0.000 2.220 407 K HA -0.274 4.043 4.320 -0.005 0.000 0.229 407 K C 1.372 177.967 176.600 -0.009 0.000 0.800 407 K CA 2.099 58.383 56.287 -0.004 0.000 0.965 407 K CB -1.052 31.443 32.500 -0.009 0.000 0.560 407 K HN 0.806 nan 8.250 nan 0.000 0.785 408 G N 1.175 109.964 108.800 -0.019 0.000 3.340 408 G HA2 -0.052 3.905 3.960 -0.005 0.000 0.240 408 G HA3 -0.052 3.905 3.960 -0.005 0.000 0.240 408 G C 0.093 174.971 174.900 -0.037 0.000 1.327 408 G CA 0.414 45.499 45.100 -0.026 0.000 1.170 408 G HN 0.614 nan 8.290 nan 0.000 0.520 409 N N -1.746 116.941 118.700 -0.022 0.000 2.776 409 N HA -0.182 4.555 4.740 -0.005 0.000 0.250 409 N C 0.629 176.092 175.510 -0.079 0.000 1.112 409 N CA 0.761 53.801 53.050 -0.017 0.000 0.733 409 N CB -1.394 37.083 38.487 -0.017 0.000 1.097 409 N HN 0.676 nan 8.380 nan 0.000 0.558 410 A N 0.482 123.260 122.820 -0.070 0.000 2.498 410 A HA 0.261 4.578 4.320 -0.005 0.000 0.239 410 A C 0.210 177.765 177.584 -0.049 0.000 1.068 410 A CA 0.069 52.039 52.037 -0.112 0.000 0.766 410 A CB 0.115 19.085 19.000 -0.051 0.000 1.003 410 A HN 0.448 nan 8.150 nan 0.000 0.497 411 H N 1.442 120.530 119.070 0.030 0.000 2.732 411 H HA 0.146 4.699 4.556 -0.005 0.000 0.351 411 H C 0.634 175.964 175.328 0.003 0.000 1.090 411 H CA 0.361 56.429 56.048 0.033 0.000 1.431 411 H CB 1.038 30.817 29.762 0.027 0.000 1.447 411 H HN 0.754 nan 8.280 nan 0.000 0.582 412 K N 1.789 122.265 120.400 0.127 0.000 2.387 412 K HA 0.273 4.590 4.320 -0.005 0.000 0.197 412 K C 0.370 176.948 176.600 -0.038 0.000 1.127 412 K CA 0.312 56.613 56.287 0.024 0.000 0.950 412 K CB 0.883 33.380 32.500 -0.005 0.000 1.017 412 K HN 0.375 nan 8.250 nan 0.000 0.519 413 I N 3.961 124.474 120.570 -0.096 0.000 2.304 413 I HA 0.239 4.406 4.170 -0.005 0.000 0.291 413 I C -0.005 176.012 176.117 -0.165 0.000 1.018 413 I CA -0.357 60.832 61.300 -0.186 0.000 1.260 413 I CB 0.832 38.637 38.000 -0.326 0.000 1.390 413 I HN 0.128 nan 8.210 nan 0.000 0.475 414 M N 2.917 122.432 119.600 -0.142 0.000 2.843 414 M HA 0.513 4.990 4.480 -0.005 0.000 0.273 414 M C 0.185 176.410 176.300 -0.125 0.000 1.286 414 M CA -0.658 54.572 55.300 -0.117 0.000 0.807 414 M CB 1.761 34.345 32.600 -0.028 0.000 1.684 414 M HN 0.182 nan 8.290 nan 0.000 0.458 415 E N 1.324 121.468 120.200 -0.093 0.000 2.058 415 E HA 0.046 4.393 4.350 -0.005 0.000 0.194 415 E C -0.385 176.180 176.600 -0.059 0.000 0.997 415 E CA 1.780 58.125 56.400 -0.092 0.000 0.801 415 E CB 0.446 30.120 29.700 -0.044 0.000 0.746 415 E HN 0.412 nan 8.360 nan 0.000 0.450 416 K N -0.581 119.802 120.400 -0.028 0.000 2.498 416 K HA 0.288 4.605 4.320 -0.005 0.000 0.254 416 K C -1.001 175.594 176.600 -0.008 0.000 0.933 416 K CA -0.760 55.524 56.287 -0.006 0.000 0.806 416 K CB 1.645 34.151 32.500 0.011 0.000 1.301 416 K HN 0.042 nan 8.250 nan 0.000 0.432 417 C N 1.424 120.722 119.300 -0.004 0.000 2.689 417 C HA 0.125 4.582 4.460 -0.005 0.000 0.409 417 C C 2.086 177.074 174.990 -0.002 0.000 1.293 417 C CA -0.004 59.012 59.018 -0.003 0.000 2.136 417 C CB 0.036 27.779 27.740 0.005 0.000 2.719 417 C HN 0.897 nan 8.230 nan 0.000 0.644 418 T N -0.794 113.756 114.554 -0.007 0.000 2.990 418 T HA 0.242 4.589 4.350 -0.005 0.000 0.250 418 T C 0.325 175.009 174.700 -0.026 0.000 1.041 418 T CA 0.117 62.210 62.100 -0.011 0.000 1.010 418 T CB -0.089 68.773 68.868 -0.009 0.000 1.003 418 T HN 0.505 nan 8.240 nan 0.000 0.499 419 L N 1.561 122.765 121.223 -0.033 0.000 2.416 419 L HA 0.488 4.825 4.340 -0.005 0.000 0.262 419 L C -2.379 174.454 176.870 -0.062 0.000 1.093 419 L CA -2.834 51.966 54.840 -0.068 0.000 0.801 419 L CB 0.398 42.408 42.059 -0.081 0.000 1.191 419 L HN -0.124 nan 8.230 nan 0.000 0.459 420 P HA 0.042 nan 4.420 nan 0.000 0.265 420 P C -0.758 176.606 177.300 0.108 0.000 1.193 420 P CA 0.163 63.231 63.100 -0.053 0.000 0.765 420 P CB 0.329 31.858 31.700 -0.284 0.000 0.823 421 L N 2.413 123.766 121.223 0.217 0.000 2.417 421 L HA 0.152 4.489 4.340 -0.005 0.000 0.268 421 L C 1.571 178.695 176.870 0.423 0.000 1.158 421 L CA 0.066 55.048 54.840 0.237 0.000 0.819 421 L CB 0.304 42.430 42.059 0.112 0.000 1.112 421 L HN 0.406 nan 8.230 nan 0.000 0.458 422 T N 0.218 114.961 114.554 0.315 0.000 3.031 422 T HA 0.201 4.548 4.350 -0.005 0.000 0.254 422 T C 0.509 175.248 174.700 0.065 0.000 1.060 422 T CA 0.611 62.826 62.100 0.191 0.000 1.135 422 T CB 0.442 69.436 68.868 0.210 0.000 0.896 422 T HN 0.828 nan 8.240 nan 0.000 0.472 423 G N 0.344 109.190 108.800 0.077 0.000 2.601 423 G HA2 0.554 4.510 3.960 -0.005 0.000 0.291 423 G HA3 0.554 4.510 3.960 -0.005 0.000 0.291 423 G C -2.020 172.902 174.900 0.037 0.000 1.456 423 G CA -0.862 44.264 45.100 0.044 0.000 0.804 423 G HN 0.008 nan 8.290 nan 0.000 0.499 424 K N 0.737 121.151 120.400 0.024 0.000 2.182 424 K HA 0.411 4.728 4.320 -0.005 0.000 0.262 424 K C -0.096 176.541 176.600 0.062 0.000 0.957 424 K CA -0.546 55.755 56.287 0.024 0.000 0.842 424 K CB 1.614 34.096 32.500 -0.029 0.000 1.099 424 K HN 0.659 nan 8.250 nan 0.000 0.438 425 Q N 0.461 120.303 119.800 0.069 0.000 2.439 425 Q HA -0.246 4.091 4.340 -0.005 0.000 0.325 425 Q C 0.459 176.500 176.000 0.068 0.000 1.372 425 Q CA 0.542 56.394 55.803 0.082 0.000 0.909 425 Q CB -1.732 27.054 28.738 0.080 0.000 1.167 425 Q HN 0.902 nan 8.270 nan 0.000 0.418 426 C N -4.864 114.473 119.300 0.061 0.000 3.545 426 C HA 0.439 4.896 4.460 -0.005 0.000 0.368 426 C C 0.925 175.944 174.990 0.049 0.000 1.400 426 C CA -0.377 58.674 59.018 0.055 0.000 1.848 426 C CB -0.054 27.721 27.740 0.059 0.000 2.576 426 C HN 0.265 nan 8.230 nan 0.000 0.683 427 V N 3.598 123.539 119.914 0.044 0.000 2.546 427 V HA 0.245 4.362 4.120 -0.005 0.000 0.284 427 V C 0.383 176.498 176.094 0.035 0.000 1.050 427 V CA 0.621 62.941 62.300 0.034 0.000 0.981 427 V CB 1.067 32.903 31.823 0.021 0.000 0.990 427 V HN 0.496 nan 8.190 nan 0.000 0.474 428 N N 2.599 121.318 118.700 0.031 0.000 2.407 428 N HA 0.213 4.950 4.740 -0.005 0.000 0.182 428 N C 0.452 175.983 175.510 0.035 0.000 1.079 428 N CA -0.096 52.974 53.050 0.034 0.000 0.882 428 N CB 0.565 39.070 38.487 0.029 0.000 1.106 428 N HN 0.615 nan 8.380 nan 0.000 0.461 429 R N 0.608 121.126 120.500 0.029 0.000 2.604 429 R HA 0.472 4.809 4.340 -0.005 0.000 0.270 429 R C -2.048 174.274 176.300 0.037 0.000 1.052 429 R CA -0.457 55.666 56.100 0.038 0.000 0.902 429 R CB 1.269 31.578 30.300 0.015 0.000 1.233 429 R HN -0.082 nan 8.270 nan 0.000 0.455 430 I N 5.231 125.846 120.570 0.076 0.000 2.465 430 I HA 0.427 4.594 4.170 -0.005 0.000 0.291 430 I C -0.468 175.685 176.117 0.061 0.000 1.014 430 I CA -0.825 60.518 61.300 0.072 0.000 1.093 430 I CB 2.104 40.175 38.000 0.118 0.000 1.267 430 I HN 0.461 nan 8.210 nan 0.000 0.431 431 I N 5.468 126.044 120.570 0.009 0.000 2.418 431 I HA 0.402 4.568 4.170 -0.005 0.000 0.287 431 I C 0.216 176.320 176.117 -0.022 0.000 1.008 431 I CA -0.216 61.070 61.300 -0.023 0.000 1.104 431 I CB 2.060 40.032 38.000 -0.046 0.000 1.264 431 I HN 0.643 nan 8.210 nan 0.000 0.438 432 T N 0.821 115.364 114.554 -0.018 0.000 2.773 432 T HA 0.280 4.627 4.350 -0.005 0.000 0.278 432 T C 0.808 175.476 174.700 -0.053 0.000 1.011 432 T CA -0.597 61.502 62.100 -0.002 0.000 1.014 432 T CB 1.610 70.538 68.868 0.099 0.000 1.293 432 T HN 0.630 nan 8.240 nan 0.000 0.554 433 E N 0.381 120.533 120.200 -0.080 0.000 2.427 433 E HA -0.026 4.320 4.350 -0.005 0.000 0.196 433 E C 1.106 177.535 176.600 -0.286 0.000 1.028 433 E CA 0.755 57.010 56.400 -0.241 0.000 0.864 433 E CB -0.071 29.473 29.700 -0.260 0.000 0.813 433 E HN 0.756 nan 8.360 nan 0.000 0.514 434 K N 0.017 120.356 120.400 -0.102 0.000 2.365 434 K HA 0.381 4.698 4.320 -0.005 0.000 0.195 434 K C 0.676 177.251 176.600 -0.042 0.000 1.079 434 K CA 0.620 56.864 56.287 -0.072 0.000 0.979 434 K CB 1.148 33.542 32.500 -0.177 0.000 0.929 434 K HN 0.136 nan 8.250 nan 0.000 0.523 435 A N 0.641 123.413 122.820 -0.081 0.000 2.602 435 A HA 0.625 4.942 4.320 -0.005 0.000 0.290 435 A C -1.566 175.839 177.584 -0.298 0.000 1.114 435 A CA -0.623 51.247 52.037 -0.278 0.000 0.683 435 A CB 1.706 20.321 19.000 -0.642 0.000 1.281 435 A HN -0.107 nan 8.150 nan 0.000 0.416 436 V N 0.646 120.330 119.914 -0.384 0.000 2.531 436 V HA 0.623 4.740 4.120 -0.005 0.000 0.301 436 V C -1.443 174.435 176.094 -0.360 0.000 1.034 436 V CA -0.233 61.918 62.300 -0.248 0.000 0.865 436 V CB 1.194 32.944 31.823 -0.121 0.000 0.995 436 V HN 0.669 nan 8.190 nan 0.000 0.424 437 F N 1.811 121.717 119.950 -0.073 0.000 2.495 437 F HA 0.566 5.089 4.527 -0.005 0.000 0.327 437 F C 0.335 176.108 175.800 -0.044 0.000 1.103 437 F CA -0.737 57.217 58.000 -0.077 0.000 0.949 437 F CB 1.601 40.534 39.000 -0.112 0.000 1.142 437 F HN 0.385 nan 8.300 nan 0.000 0.457 438 D N 1.611 122.125 120.400 0.190 0.000 2.225 438 D HA 0.529 5.166 4.640 -0.005 0.000 0.249 438 D C -0.762 175.606 176.300 0.113 0.000 1.052 438 D CA -0.006 54.062 54.000 0.113 0.000 0.909 438 D CB 2.100 42.950 40.800 0.084 0.000 1.186 438 D HN 0.107 nan 8.370 nan 0.000 0.431 439 V N 1.621 121.578 119.914 0.072 0.000 2.540 439 V HA 0.340 4.457 4.120 -0.005 0.000 0.302 439 V C -0.428 175.707 176.094 0.067 0.000 1.035 439 V CA -0.828 61.500 62.300 0.047 0.000 0.873 439 V CB 2.044 33.879 31.823 0.021 0.000 0.992 439 V HN 0.460 nan 8.190 nan 0.000 0.428 440 D N 2.028 122.483 120.400 0.091 0.000 2.498 440 D HA 0.411 5.048 4.640 -0.005 0.000 0.247 440 D C 1.185 177.588 176.300 0.173 0.000 1.070 440 D CA -0.765 53.300 54.000 0.107 0.000 0.842 440 D CB 1.667 42.529 40.800 0.103 0.000 1.361 440 D HN 0.564 nan 8.370 nan 0.000 0.484 441 R N 2.495 123.075 120.500 0.134 0.000 2.237 441 R HA -0.002 4.335 4.340 -0.005 0.000 0.219 441 R C 0.597 176.937 176.300 0.067 0.000 1.080 441 R CA 0.763 56.951 56.100 0.146 0.000 0.995 441 R CB 0.053 30.395 30.300 0.069 0.000 0.875 441 R HN 0.203 nan 8.270 nan 0.000 0.462 442 K N 1.275 121.711 120.400 0.060 0.000 2.344 442 K HA 0.056 4.373 4.320 -0.005 0.000 0.200 442 K C 1.552 178.211 176.600 0.097 0.000 1.132 442 K CA 0.983 57.228 56.287 -0.069 0.000 0.935 442 K CB 0.369 32.845 32.500 -0.040 0.000 1.089 442 K HN 0.351 nan 8.250 nan 0.000 0.496 443 K N 0.278 120.795 120.400 0.195 0.000 2.393 443 K HA 0.243 4.560 4.320 -0.005 0.000 0.193 443 K C 0.889 177.646 176.600 0.261 0.000 1.026 443 K CA 0.518 56.935 56.287 0.217 0.000 1.064 443 K CB 0.459 33.031 32.500 0.120 0.000 0.833 443 K HN 0.099 nan 8.250 nan 0.000 0.521 444 G N 1.687 110.669 108.800 0.303 0.000 2.499 444 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.232 444 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.232 444 G C -0.800 174.093 174.900 -0.013 0.000 1.251 444 G CA -0.433 44.659 45.100 -0.014 0.000 0.917 444 G HN 0.110 nan 8.290 nan 0.000 0.580 445 L N 0.540 121.720 121.223 -0.073 0.000 2.357 445 L HA 0.665 5.002 4.340 -0.005 0.000 0.273 445 L C 0.280 177.251 176.870 0.168 0.000 1.080 445 L CA -0.450 54.377 54.840 -0.022 0.000 0.803 445 L CB 1.691 43.589 42.059 -0.268 0.000 1.174 445 L HN 0.626 nan 8.230 nan 0.000 0.443 446 T N 3.087 117.795 114.554 0.257 0.000 2.949 446 T HA 0.308 4.655 4.350 -0.005 0.000 0.300 446 T C -0.633 174.269 174.700 0.338 0.000 0.988 446 T CA -0.450 61.821 62.100 0.285 0.000 0.993 446 T CB 1.564 70.534 68.868 0.170 0.000 0.984 446 T HN 0.264 nan 8.240 nan 0.000 0.442 447 L N 5.832 127.253 121.223 0.330 0.000 2.418 447 L HA 0.446 4.783 4.340 -0.005 0.000 0.274 447 L C 0.784 177.643 176.870 -0.019 0.000 1.135 447 L CA 0.253 55.081 54.840 -0.021 0.000 0.870 447 L CB -0.092 41.916 42.059 -0.084 0.000 1.154 447 L HN 0.783 nan 8.230 nan 0.000 0.462 448 I N 0.057 120.573 120.570 -0.090 0.000 4.288 448 I HA 0.459 4.626 4.170 -0.005 0.000 0.331 448 I C -0.055 176.023 176.117 -0.065 0.000 1.322 448 I CA -0.145 61.132 61.300 -0.038 0.000 1.149 448 I CB 0.192 38.187 38.000 -0.009 0.000 1.112 448 I HN 0.498 nan 8.210 nan 0.000 0.403 449 E N 1.792 121.919 120.200 -0.122 0.000 2.331 449 E HA 0.586 4.933 4.350 -0.005 0.000 0.275 449 E C -1.918 174.611 176.600 -0.119 0.000 0.895 449 E CA -0.816 55.530 56.400 -0.089 0.000 0.753 449 E CB 3.412 33.075 29.700 -0.063 0.000 1.216 449 E HN 0.053 nan 8.360 nan 0.000 0.434 450 L N 2.913 124.101 121.223 -0.059 0.000 2.409 450 L HA 0.387 4.724 4.340 -0.005 0.000 0.272 450 L C -1.105 175.794 176.870 0.047 0.000 0.980 450 L CA -0.456 54.363 54.840 -0.036 0.000 0.826 450 L CB 1.265 43.297 42.059 -0.045 0.000 1.268 450 L HN 0.695 nan 8.230 nan 0.000 0.407 451 W N 5.948 127.183 121.300 -0.108 0.000 2.223 451 W HA 0.146 4.803 4.660 -0.005 0.000 0.334 451 W C 0.103 176.584 176.519 -0.063 0.000 1.334 451 W CA -0.167 57.130 57.345 -0.081 0.000 1.246 451 W CB 0.759 30.172 29.460 -0.078 0.000 1.184 451 W HN 0.832 nan 8.180 nan 0.000 0.563 452 E N 3.781 123.489 120.200 -0.819 0.000 2.414 452 E HA 0.337 4.683 4.350 -0.005 0.000 0.263 452 E C 0.827 177.100 176.600 -0.546 0.000 1.000 452 E CA 0.541 56.562 56.400 -0.633 0.000 0.914 452 E CB 0.804 30.111 29.700 -0.654 0.000 0.948 452 E HN 0.735 nan 8.360 nan 0.000 0.444 453 G N 2.935 111.593 108.800 -0.236 0.000 2.284 453 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.216 453 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.216 453 G C 0.115 175.009 174.900 -0.010 0.000 1.009 453 G CA -0.018 45.021 45.100 -0.101 0.000 0.625 453 G HN 0.451 nan 8.290 nan 0.000 0.501 454 L N 1.810 123.044 121.223 0.019 0.000 2.375 454 L HA 0.706 5.042 4.340 -0.005 0.000 0.268 454 L C 1.085 177.965 176.870 0.016 0.000 1.058 454 L CA -0.164 54.706 54.840 0.049 0.000 0.803 454 L CB 1.722 43.839 42.059 0.096 0.000 1.212 454 L HN 0.435 nan 8.230 nan 0.000 0.451 455 T N -2.411 112.158 114.554 0.025 0.000 2.950 455 T HA 0.327 4.674 4.350 -0.005 0.000 0.288 455 T C 0.965 175.700 174.700 0.059 0.000 1.035 455 T CA -0.804 61.314 62.100 0.030 0.000 1.028 455 T CB 1.774 70.659 68.868 0.029 0.000 1.109 455 T HN 0.179 nan 8.240 nan 0.000 0.514 456 V N 0.867 120.831 119.914 0.083 0.000 2.392 456 V HA -0.142 3.975 4.120 -0.005 0.000 0.249 456 V C 2.403 178.615 176.094 0.196 0.000 1.059 456 V CA 2.393 64.794 62.300 0.169 0.000 1.051 456 V CB -0.950 30.974 31.823 0.169 0.000 0.658 456 V HN 1.045 nan 8.190 nan 0.000 0.455 457 D N -0.497 119.970 120.400 0.112 0.000 2.178 457 D HA -0.158 4.479 4.640 -0.005 0.000 0.202 457 D C 1.853 178.214 176.300 0.103 0.000 0.974 457 D CA 0.924 54.983 54.000 0.097 0.000 0.841 457 D CB -0.035 40.797 40.800 0.055 0.000 0.953 457 D HN 0.401 nan 8.370 nan 0.000 0.478 458 D N -0.090 120.357 120.400 0.078 0.000 2.144 458 D HA -0.123 4.514 4.640 -0.005 0.000 0.199 458 D C 2.000 178.329 176.300 0.050 0.000 0.984 458 D CA 0.543 54.574 54.000 0.051 0.000 0.834 458 D CB 0.050 40.866 40.800 0.027 0.000 0.955 458 D HN 0.286 nan 8.370 nan 0.000 0.465 459 I N 1.247 121.868 120.570 0.084 0.000 2.286 459 I HA -0.168 3.999 4.170 -0.005 0.000 0.245 459 I C 2.184 178.474 176.117 0.288 0.000 1.104 459 I CA 0.896 62.240 61.300 0.072 0.000 1.397 459 I CB -0.768 37.243 38.000 0.018 0.000 1.072 459 I HN -0.013 nan 8.210 nan 0.000 0.417 460 K N 1.015 121.666 120.400 0.418 0.000 2.103 460 K HA -0.191 4.126 4.320 -0.005 0.000 0.207 460 K C 1.996 178.729 176.600 0.221 0.000 1.048 460 K CA 1.346 57.853 56.287 0.367 0.000 0.930 460 K CB -0.127 32.468 32.500 0.159 0.000 0.716 460 K HN 0.347 nan 8.250 nan 0.000 0.444 461 K N 0.049 120.552 120.400 0.171 0.000 2.288 461 K HA -0.004 4.313 4.320 -0.005 0.000 0.201 461 K C 1.443 178.193 176.600 0.249 0.000 1.048 461 K CA 0.827 57.212 56.287 0.165 0.000 0.956 461 K CB 0.183 32.747 32.500 0.107 0.000 0.746 461 K HN -0.072 nan 8.250 nan 0.000 0.461 462 S N 0.479 116.305 115.700 0.210 0.000 2.568 462 S HA 0.084 4.551 4.470 -0.005 0.000 0.232 462 S C -0.297 174.528 174.600 0.374 0.000 0.975 462 S CA -0.105 58.266 58.200 0.286 0.000 0.949 462 S CB 0.715 63.922 63.200 0.011 0.000 0.829 462 S HN 0.123 nan 8.310 nan 0.000 0.479 463 T N 0.465 115.089 114.554 0.117 0.000 2.841 463 T HA 0.415 4.762 4.350 -0.005 0.000 0.285 463 T C 0.892 175.230 174.700 -0.602 0.000 0.991 463 T CA -0.688 61.349 62.100 -0.105 0.000 0.966 463 T CB 1.705 70.691 68.868 0.197 0.000 0.962 463 T HN 0.124 nan 8.240 nan 0.000 0.438 464 G N 1.058 109.354 108.800 -0.839 0.000 3.279 464 G HA2 0.359 4.316 3.960 -0.005 0.000 0.230 464 G HA3 0.359 4.316 3.960 -0.005 0.000 0.230 464 G C 0.558 175.328 174.900 -0.216 0.000 1.230 464 G CA -0.042 44.703 45.100 -0.592 0.000 0.891 464 G HN 1.029 nan 8.290 nan 0.000 0.518 465 C N -2.228 116.974 119.300 -0.164 0.000 3.321 465 C HA 0.631 5.088 4.460 -0.005 0.000 0.329 465 C C -0.781 174.186 174.990 -0.037 0.000 1.394 465 C CA -1.445 57.508 59.018 -0.109 0.000 1.291 465 C CB 1.423 29.064 27.740 -0.164 0.000 1.606 465 C HN 0.100 nan 8.230 nan 0.000 0.463 466 D N 0.409 120.764 120.400 -0.075 0.000 2.411 466 D HA 0.748 5.385 4.640 -0.005 0.000 0.251 466 D C -0.489 175.807 176.300 -0.007 0.000 1.201 466 D CA 0.403 54.324 54.000 -0.132 0.000 0.996 466 D CB 0.871 41.577 40.800 -0.157 0.000 1.101 466 D HN 0.763 nan 8.370 nan 0.000 0.504 467 F N -2.422 117.508 119.950 -0.033 0.000 2.688 467 F HA 0.633 5.157 4.527 -0.005 0.000 0.308 467 F C -1.023 174.811 175.800 0.056 0.000 1.117 467 F CA -1.497 56.504 58.000 0.001 0.000 0.976 467 F CB 0.604 39.645 39.000 0.068 0.000 1.291 467 F HN 0.301 nan 8.300 nan 0.000 0.439 468 A N 1.485 124.456 122.820 0.252 0.000 2.304 468 A HA 0.739 5.056 4.320 -0.005 0.000 0.271 468 A C -0.892 176.881 177.584 0.315 0.000 1.091 468 A CA -0.683 51.455 52.037 0.169 0.000 0.812 468 A CB 0.932 20.009 19.000 0.127 0.000 1.056 468 A HN 0.846 nan 8.150 nan 0.000 0.489 469 V N 1.705 121.743 119.914 0.207 0.000 2.398 469 V HA 0.353 4.470 4.120 -0.005 0.000 0.286 469 V C 0.815 176.986 176.094 0.128 0.000 1.026 469 V CA -0.431 62.001 62.300 0.220 0.000 0.868 469 V CB 1.413 33.346 31.823 0.183 0.000 0.982 469 V HN 1.010 nan 8.190 nan 0.000 0.443 470 S N 5.812 121.578 115.700 0.110 0.000 2.558 470 S HA 0.146 4.613 4.470 -0.005 0.000 0.288 470 S C -1.370 173.261 174.600 0.052 0.000 1.318 470 S CA -0.567 57.675 58.200 0.070 0.000 1.056 470 S CB 0.955 64.185 63.200 0.050 0.000 0.853 470 S HN 0.636 nan 8.310 nan 0.000 0.505 471 P HA 0.082 nan 4.420 nan 0.000 0.229 471 P C 0.179 177.491 177.300 0.021 0.000 1.160 471 P CA 0.802 63.919 63.100 0.029 0.000 0.777 471 P CB 0.206 31.921 31.700 0.025 0.000 0.814 472 K N -0.343 120.069 120.400 0.020 0.000 2.699 472 K HA 0.217 4.534 4.320 -0.005 0.000 0.210 472 K C 0.039 176.643 176.600 0.007 0.000 1.076 472 K CA -0.909 55.385 56.287 0.011 0.000 1.109 472 K CB -0.411 32.096 32.500 0.010 0.000 0.862 472 K HN 0.116 nan 8.250 nan 0.000 0.470 473 L N 2.478 123.707 121.223 0.010 0.000 2.559 473 L HA 0.078 4.415 4.340 -0.005 0.000 0.274 473 L C 0.094 176.956 176.870 -0.013 0.000 1.205 473 L CA 0.392 55.233 54.840 0.001 0.000 0.907 473 L CB -0.019 42.047 42.059 0.011 0.000 1.153 473 L HN 0.245 nan 8.230 nan 0.000 0.490 474 I N 2.710 123.267 120.570 -0.022 0.000 3.023 474 I HA 0.692 4.859 4.170 -0.005 0.000 0.312 474 I C -2.459 173.634 176.117 -0.040 0.000 1.056 474 I CA -2.896 58.386 61.300 -0.029 0.000 1.033 474 I CB 1.542 39.526 38.000 -0.025 0.000 1.233 474 I HN 0.399 nan 8.210 nan 0.000 0.462 475 P HA 0.082 nan 4.420 nan 0.000 0.268 475 P C -0.474 176.803 177.300 -0.038 0.000 1.205 475 P CA -0.093 62.960 63.100 -0.078 0.000 0.771 475 P CB 0.464 32.096 31.700 -0.113 0.000 0.858 476 M N 3.340 122.947 119.600 0.012 0.000 2.238 476 M HA 0.004 4.481 4.480 -0.005 0.000 0.350 476 M C 0.045 176.397 176.300 0.085 0.000 1.321 476 M CA 0.483 55.834 55.300 0.084 0.000 1.097 476 M CB 0.151 32.887 32.600 0.227 0.000 1.713 476 M HN 0.363 nan 8.290 nan 0.000 0.455 477 Q N 3.149 122.977 119.800 0.045 0.000 2.382 477 Q HA 0.283 4.620 4.340 -0.005 0.000 0.229 477 Q C -0.951 175.078 176.000 0.049 0.000 1.006 477 Q CA -0.404 55.417 55.803 0.031 0.000 0.916 477 Q CB 0.978 29.719 28.738 0.005 0.000 1.235 477 Q HN 0.574 nan 8.270 nan 0.000 0.512 478 Q N 0.656 120.474 119.800 0.029 0.000 2.331 478 Q HA 0.302 4.639 4.340 -0.005 0.000 0.272 478 Q C -1.186 174.793 176.000 -0.035 0.000 1.062 478 Q CA -0.592 55.211 55.803 -0.001 0.000 0.806 478 Q CB 2.592 31.356 28.738 0.043 0.000 1.312 478 Q HN 0.517 nan 8.270 nan 0.000 0.431 479 V N 2.748 122.608 119.914 -0.091 0.000 2.763 479 V HA -0.033 4.084 4.120 -0.005 0.000 0.306 479 V C 1.477 177.554 176.094 -0.028 0.000 1.059 479 V CA 1.596 63.865 62.300 -0.052 0.000 1.138 479 V CB 0.999 32.781 31.823 -0.068 0.000 0.940 479 V HN 1.048 nan 8.190 nan 0.000 0.489 480 T N 2.036 116.608 114.554 0.030 0.000 3.067 480 T HA 0.011 4.358 4.350 -0.005 0.000 0.261 480 T C 0.891 175.649 174.700 0.096 0.000 1.110 480 T CA 0.781 62.910 62.100 0.047 0.000 1.113 480 T CB -0.534 68.359 68.868 0.040 0.000 0.917 480 T HN 0.747 nan 8.240 nan 0.000 0.499 481 T N 0.000 114.651 114.554 0.162 0.000 3.816 481 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 481 T CA 0.000 62.237 62.100 0.228 0.000 1.349 481 T CB 0.000 69.053 68.868 0.308 0.000 0.612 481 T HN 0.000 nan 8.240 nan 0.000 0.658