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 1ooz_1_B DATA FIRST_RESID 1 DATA SEQUENCE TKFYTDAVEA VKDIPNGATV LVGGFGLCGI PENLIGALLK TGVKELTAVS DATA SEQUENCE NNAGVDNFGL GLLLQSKQIK RMISSYVGEN AEFERQYLAG ELEVELTPQG DATA SEQUENCE TLAERIRAGG AGVPAFYTST GYGTLVQEGG SPIKYNKDGS IAIASKPREV DATA SEQUENCE REFNGQHFIL EEAIRGDFAL VKAWKADQAG NVTFRKSARN FNLPMCKAAE DATA SEQUENCE TTVVEVEEIV DIGSFAPEDI HIPKIYVHRL VKGEKYEKRI ERLSVRXXXX DATA SEQUENCE XXXXXXXXXD NVRERIIKRA ALEFEDGMYA NLGIGIPLLA SNFISPNMTV DATA SEQUENCE HLQSENGILG LGPYPLQNEV DADLINAGKE TVTVLPGASY FSSDESFAMI DATA SEQUENCE RGGHVNLTML GAMQVSKYGD LANWMXXXXX XKGMGGAMDL 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 0.000 174.735 174.700 0.058 0.000 1.109 1 T CA 0.000 62.123 62.100 0.038 0.000 1.349 1 T CB 0.000 68.814 68.868 -0.090 0.000 0.612 2 K N 2.511 122.931 120.400 0.034 0.000 2.213 2 K HA 0.649 4.962 4.320 -0.011 0.000 0.270 2 K C -1.098 175.489 176.600 -0.022 0.000 1.002 2 K CA -0.621 55.702 56.287 0.061 0.000 0.868 2 K CB 0.549 33.095 32.500 0.076 0.000 1.093 2 K HN 0.370 nan 8.250 nan 0.000 0.454 3 F N 3.359 123.281 119.950 -0.047 0.000 2.385 3 F HA 0.341 4.862 4.527 -0.010 0.000 0.336 3 F C -0.321 175.388 175.800 -0.152 0.000 1.100 3 F CA -0.129 57.882 58.000 0.019 0.000 1.116 3 F CB 0.719 39.724 39.000 0.007 0.000 1.166 3 F HN 0.406 nan 8.300 nan 0.000 0.511 4 Y N -0.549 119.852 120.300 0.168 0.000 2.499 4 Y HA 0.318 4.862 4.550 -0.010 0.000 0.347 4 Y C 0.979 176.947 175.900 0.114 0.000 0.987 4 Y CA -0.896 57.273 58.100 0.114 0.000 1.044 4 Y CB 2.108 40.610 38.460 0.070 0.000 1.245 4 Y HN 0.605 nan 8.280 nan 0.000 0.461 5 T N -3.506 111.181 114.554 0.222 0.000 3.014 5 T HA 0.132 4.475 4.350 -0.011 0.000 0.250 5 T C -0.157 174.627 174.700 0.140 0.000 1.060 5 T CA 0.224 62.416 62.100 0.154 0.000 1.040 5 T CB 0.106 69.033 68.868 0.097 0.000 0.971 5 T HN 0.462 nan 8.240 nan 0.000 0.497 6 D N 0.271 120.774 120.400 0.172 0.000 2.492 6 D HA 0.692 5.325 4.640 -0.011 0.000 0.248 6 D C 1.097 177.451 176.300 0.091 0.000 1.101 6 D CA -0.323 53.745 54.000 0.113 0.000 0.840 6 D CB 1.697 42.556 40.800 0.098 0.000 1.209 6 D HN 0.043 nan 8.370 nan 0.000 0.524 7 A N 2.917 125.758 122.820 0.035 0.000 1.933 7 A HA -0.108 4.205 4.320 -0.011 0.000 0.218 7 A C 2.088 179.639 177.584 -0.056 0.000 1.175 7 A CA 1.351 53.377 52.037 -0.019 0.000 0.628 7 A CB -0.620 18.365 19.000 -0.025 0.000 0.814 7 A HN 0.519 nan 8.150 nan 0.000 0.444 8 V N 0.293 120.190 119.914 -0.029 0.000 2.392 8 V HA -0.230 3.883 4.120 -0.011 0.000 0.249 8 V C 2.575 178.646 176.094 -0.039 0.000 1.059 8 V CA 2.156 64.433 62.300 -0.039 0.000 1.051 8 V CB -0.674 31.139 31.823 -0.017 0.000 0.658 8 V HN 0.512 nan 8.190 nan 0.000 0.455 9 E N 0.300 120.506 120.200 0.011 0.000 2.110 9 E HA -0.171 4.172 4.350 -0.011 0.000 0.193 9 E C 2.321 178.872 176.600 -0.082 0.000 0.988 9 E CA 1.515 57.959 56.400 0.073 0.000 0.804 9 E CB -0.470 29.379 29.700 0.248 0.000 0.745 9 E HN 0.591 nan 8.360 nan 0.000 0.458 10 A N 0.697 123.301 122.820 -0.359 0.000 2.066 10 A HA -0.075 4.238 4.320 -0.011 0.000 0.218 10 A C 2.091 179.464 177.584 -0.353 0.000 1.157 10 A CA 1.478 53.024 52.037 -0.818 0.000 0.670 10 A CB -0.034 18.508 19.000 -0.763 0.000 0.804 10 A HN 0.177 nan 8.150 nan 0.000 0.453 11 V N -2.967 116.817 119.914 -0.215 0.000 3.346 11 V HA 0.170 4.283 4.120 -0.011 0.000 0.309 11 V C 1.382 177.352 176.094 -0.208 0.000 1.457 11 V CA 0.547 62.719 62.300 -0.212 0.000 1.069 11 V CB -0.475 31.226 31.823 -0.203 0.000 0.944 11 V HN 0.585 nan 8.190 nan 0.000 0.449 12 K N 2.061 122.388 120.400 -0.122 0.000 2.280 12 K HA -0.146 4.167 4.320 -0.011 0.000 0.202 12 K C 1.227 177.771 176.600 -0.093 0.000 1.047 12 K CA 1.838 58.072 56.287 -0.089 0.000 0.942 12 K CB -0.434 32.047 32.500 -0.032 0.000 0.739 12 K HN 0.613 nan 8.250 nan 0.000 0.457 13 D N 1.384 121.735 120.400 -0.082 0.000 2.328 13 D HA -0.000 4.633 4.640 -0.011 0.000 0.226 13 D C 0.527 176.749 176.300 -0.129 0.000 1.066 13 D CA -0.205 53.776 54.000 -0.031 0.000 0.861 13 D CB -0.316 40.539 40.800 0.093 0.000 0.912 13 D HN 0.267 nan 8.370 nan 0.000 0.521 14 I N 2.713 123.025 120.570 -0.430 0.000 2.587 14 I HA 0.051 4.214 4.170 -0.011 0.000 0.284 14 I C -1.768 174.219 176.117 -0.216 0.000 1.134 14 I CA -1.297 59.610 61.300 -0.654 0.000 1.410 14 I CB 0.414 37.922 38.000 -0.820 0.000 1.392 14 I HN -0.141 nan 8.210 nan 0.000 0.545 15 P HA 0.140 nan 4.420 nan 0.000 0.276 15 P C -0.926 176.363 177.300 -0.018 0.000 1.244 15 P CA -0.614 62.482 63.100 -0.007 0.000 0.801 15 P CB 0.558 32.291 31.700 0.055 0.000 1.006 16 N N 0.201 118.894 118.700 -0.012 0.000 2.441 16 N HA 0.174 4.907 4.740 -0.011 0.000 0.251 16 N C 1.642 177.156 175.510 0.007 0.000 1.242 16 N CA 1.481 54.525 53.050 -0.010 0.000 0.898 16 N CB -0.365 38.118 38.487 -0.006 0.000 1.100 16 N HN 0.801 nan 8.380 nan 0.000 0.443 17 G N -0.548 108.256 108.800 0.007 0.000 2.205 17 G HA2 -0.269 3.684 3.960 -0.011 0.000 0.261 17 G HA3 -0.269 3.684 3.960 -0.011 0.000 0.261 17 G C 0.367 175.288 174.900 0.035 0.000 0.980 17 G CA 0.442 45.554 45.100 0.020 0.000 0.632 17 G HN 0.946 nan 8.290 nan 0.000 0.533 18 A N -0.073 122.773 122.820 0.043 0.000 2.507 18 A HA 0.555 4.868 4.320 -0.011 0.000 0.235 18 A C 0.736 178.369 177.584 0.082 0.000 1.070 18 A CA 1.504 53.593 52.037 0.088 0.000 0.768 18 A CB 0.252 19.321 19.000 0.115 0.000 1.011 18 A HN 0.801 nan 8.150 nan 0.000 0.502 19 T N 1.649 116.266 114.554 0.105 0.000 2.744 19 T HA 0.492 4.835 4.350 -0.011 0.000 0.291 19 T C -0.471 174.300 174.700 0.118 0.000 0.957 19 T CA -0.147 62.003 62.100 0.083 0.000 1.002 19 T CB 0.532 69.440 68.868 0.067 0.000 0.919 19 T HN 0.440 nan 8.240 nan 0.000 0.468 20 V N 5.787 125.756 119.914 0.092 0.000 2.487 20 V HA 0.447 4.560 4.120 -0.011 0.000 0.298 20 V C -0.138 175.998 176.094 0.071 0.000 1.028 20 V CA -0.971 61.394 62.300 0.109 0.000 0.860 20 V CB 1.607 33.471 31.823 0.068 0.000 0.991 20 V HN 0.732 nan 8.190 nan 0.000 0.427 21 L N 5.182 126.454 121.223 0.083 0.000 2.292 21 L HA 0.639 4.972 4.340 -0.011 0.000 0.284 21 L C -0.590 176.310 176.870 0.051 0.000 1.065 21 L CA -0.631 54.242 54.840 0.056 0.000 0.806 21 L CB 1.391 43.490 42.059 0.066 0.000 1.175 21 L HN 0.344 nan 8.230 nan 0.000 0.431 22 V N 2.154 122.079 119.914 0.020 0.000 2.444 22 V HA 0.478 4.592 4.120 -0.011 0.000 0.294 22 V C 0.773 176.877 176.094 0.017 0.000 1.022 22 V CA -0.613 61.697 62.300 0.015 0.000 0.850 22 V CB 1.387 33.202 31.823 -0.014 0.000 0.992 22 V HN 0.906 nan 8.190 nan 0.000 0.426 23 G N 2.478 111.312 108.800 0.058 0.000 2.684 23 G HA2 0.592 4.545 3.960 -0.011 0.000 0.255 23 G HA3 0.592 4.545 3.960 -0.011 0.000 0.255 23 G C 0.281 175.229 174.900 0.081 0.000 1.219 23 G CA 0.338 45.493 45.100 0.093 0.000 0.901 23 G HN 1.711 nan 8.290 nan 0.000 0.548 24 G N -1.912 106.971 108.800 0.138 0.000 2.592 24 G HA2 0.379 4.332 3.960 -0.011 0.000 0.685 24 G HA3 0.379 4.332 3.960 -0.011 0.000 0.685 24 G C -1.166 173.857 174.900 0.205 0.000 1.278 24 G CA -0.393 44.793 45.100 0.143 0.000 0.822 24 G HN 1.351 nan 8.290 nan 0.000 0.652 25 F N 2.926 122.927 119.950 0.086 0.000 2.499 25 F HA 0.633 5.153 4.527 -0.011 0.000 0.333 25 F C 1.035 176.875 175.800 0.066 0.000 1.138 25 F CA 1.356 59.415 58.000 0.098 0.000 0.945 25 F CB 1.295 40.378 39.000 0.138 0.000 1.181 25 F HN 2.225 nan 8.300 nan 0.000 0.435 26 G N 5.139 113.701 108.800 -0.397 0.000 2.611 26 G HA2 -0.322 3.632 3.960 -0.011 0.000 0.301 26 G HA3 -0.322 3.632 3.960 -0.011 0.000 0.301 26 G C 0.382 175.281 174.900 -0.001 0.000 1.233 26 G CA 0.350 45.331 45.100 -0.198 0.000 0.993 26 G HN 0.814 nan 8.290 nan 0.000 0.553 27 L N 0.289 121.559 121.223 0.079 0.000 2.700 27 L HA 0.300 4.633 4.340 -0.011 0.000 0.234 27 L C 1.239 178.203 176.870 0.157 0.000 1.156 27 L CA -0.310 54.619 54.840 0.149 0.000 0.946 27 L CB 0.424 42.594 42.059 0.185 0.000 1.216 27 L HN 0.508 nan 8.230 nan 0.000 0.493 28 C N 1.567 120.960 119.300 0.156 0.000 2.303 28 C HA 0.548 5.001 4.460 -0.011 0.000 0.341 28 C C 1.595 176.668 174.990 0.138 0.000 1.244 28 C CA 0.295 59.400 59.018 0.145 0.000 1.765 28 C CB -0.928 26.915 27.740 0.171 0.000 2.379 28 C HN 0.848 nan 8.230 nan 0.000 0.530 29 G N 5.909 114.774 108.800 0.109 0.000 2.182 29 G HA2 -0.207 3.746 3.960 -0.011 0.000 0.248 29 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.248 29 G C -0.085 174.894 174.900 0.132 0.000 1.042 29 G CA 0.437 45.606 45.100 0.116 0.000 0.775 29 G HN 1.299 nan 8.290 nan 0.000 0.501 30 I N -1.810 118.838 120.570 0.129 0.000 2.532 30 I HA 0.633 4.796 4.170 -0.011 0.000 0.292 30 I C -1.884 174.296 176.117 0.104 0.000 1.014 30 I CA -2.999 58.355 61.300 0.091 0.000 1.340 30 I CB 1.605 39.630 38.000 0.042 0.000 1.422 30 I HN -0.067 nan 8.210 nan 0.000 0.528 31 P HA 0.117 nan 4.420 nan 0.000 0.225 31 P C 0.228 177.531 177.300 0.006 0.000 1.830 31 P CA -0.233 62.919 63.100 0.087 0.000 1.051 31 P CB 0.193 31.936 31.700 0.072 0.000 1.929 32 E N 1.800 122.001 120.200 0.001 0.000 2.160 32 E HA -0.218 4.125 4.350 -0.011 0.000 0.195 32 E C 0.974 177.492 176.600 -0.137 0.000 0.991 32 E CA 0.987 57.295 56.400 -0.152 0.000 0.810 32 E CB -0.517 29.099 29.700 -0.140 0.000 0.742 32 E HN 0.290 nan 8.360 nan 0.000 0.466 33 N N 0.876 119.519 118.700 -0.095 0.000 2.250 33 N HA -0.022 4.711 4.740 -0.011 0.000 0.181 33 N C 2.138 177.606 175.510 -0.070 0.000 1.017 33 N CA 0.879 53.864 53.050 -0.109 0.000 0.866 33 N CB -0.029 38.377 38.487 -0.136 0.000 0.985 33 N HN 0.247 nan 8.380 nan 0.000 0.429 34 L N 1.036 122.234 121.223 -0.041 0.000 2.056 34 L HA -0.054 4.279 4.340 -0.011 0.000 0.207 34 L C 2.301 179.131 176.870 -0.067 0.000 1.078 34 L CA 0.774 55.587 54.840 -0.045 0.000 0.749 34 L CB -0.357 41.692 42.059 -0.017 0.000 0.901 34 L HN 0.075 nan 8.230 nan 0.000 0.433 35 I N 0.040 120.562 120.570 -0.080 0.000 2.179 35 I HA -0.222 3.941 4.170 -0.011 0.000 0.242 35 I C 2.651 178.708 176.117 -0.098 0.000 1.088 35 I CA 1.493 62.733 61.300 -0.100 0.000 1.357 35 I CB -0.839 37.073 38.000 -0.145 0.000 1.051 35 I HN 0.282 nan 8.210 nan 0.000 0.409 36 G N 0.490 109.227 108.800 -0.105 0.000 2.442 36 G HA2 -0.282 3.672 3.960 -0.011 0.000 0.219 36 G HA3 -0.282 3.672 3.960 -0.011 0.000 0.219 36 G C 1.831 176.693 174.900 -0.064 0.000 1.141 36 G CA 0.907 45.958 45.100 -0.081 0.000 0.763 36 G HN 0.510 nan 8.290 nan 0.000 0.554 37 A N 0.181 122.961 122.820 -0.066 0.000 1.930 37 A HA 0.133 4.446 4.320 -0.011 0.000 0.217 37 A C 2.315 179.858 177.584 -0.068 0.000 1.175 37 A CA 1.291 53.291 52.037 -0.062 0.000 0.627 37 A CB -0.349 18.611 19.000 -0.066 0.000 0.815 37 A HN 0.296 nan 8.150 nan 0.000 0.443 38 L N -0.345 120.831 121.223 -0.078 0.000 2.191 38 L HA -0.101 4.232 4.340 -0.011 0.000 0.212 38 L C 2.354 179.187 176.870 -0.062 0.000 1.103 38 L CA 1.172 55.964 54.840 -0.081 0.000 0.769 38 L CB -0.563 41.445 42.059 -0.085 0.000 0.908 38 L HN 0.372 nan 8.230 nan 0.000 0.438 39 L N -1.164 120.027 121.223 -0.055 0.000 2.093 39 L HA -0.226 4.107 4.340 -0.011 0.000 0.208 39 L C 2.427 179.276 176.870 -0.035 0.000 1.085 39 L CA 1.269 56.084 54.840 -0.040 0.000 0.755 39 L CB -0.480 41.558 42.059 -0.035 0.000 0.904 39 L HN 0.220 nan 8.230 nan 0.000 0.435 40 K N -0.471 119.907 120.400 -0.036 0.000 2.103 40 K HA -0.111 4.202 4.320 -0.011 0.000 0.204 40 K C 2.157 178.738 176.600 -0.033 0.000 1.052 40 K CA 1.790 58.060 56.287 -0.029 0.000 0.945 40 K CB -0.319 32.165 32.500 -0.027 0.000 0.722 40 K HN 0.438 nan 8.250 nan 0.000 0.443 41 T N -2.176 112.351 114.554 -0.045 0.000 2.904 41 T HA 0.011 4.354 4.350 -0.011 0.000 0.267 41 T C 1.629 176.303 174.700 -0.043 0.000 1.059 41 T CA 1.011 63.082 62.100 -0.048 0.000 1.137 41 T CB -0.250 68.575 68.868 -0.072 0.000 0.879 41 T HN 0.381 nan 8.240 nan 0.000 0.467 42 G N 0.695 109.469 108.800 -0.043 0.000 2.148 42 G HA2 -0.239 3.714 3.960 -0.011 0.000 0.254 42 G HA3 -0.239 3.714 3.960 -0.011 0.000 0.254 42 G C 0.257 175.134 174.900 -0.039 0.000 0.981 42 G CA 0.169 45.248 45.100 -0.035 0.000 0.670 42 G HN 1.035 nan 8.290 nan 0.000 0.528 43 V N 1.324 121.205 119.914 -0.055 0.000 2.788 43 V HA 0.484 4.597 4.120 -0.011 0.000 0.307 43 V C 0.821 176.889 176.094 -0.043 0.000 1.069 43 V CA 1.216 63.481 62.300 -0.059 0.000 1.173 43 V CB 0.689 32.456 31.823 -0.094 0.000 0.925 43 V HN 0.726 nan 8.190 nan 0.000 0.492 44 K N 3.491 123.873 120.400 -0.031 0.000 2.372 44 K HA 0.567 4.880 4.320 -0.011 0.000 0.251 44 K C -0.072 176.520 176.600 -0.013 0.000 1.055 44 K CA -0.630 55.645 56.287 -0.020 0.000 0.879 44 K CB 1.254 33.745 32.500 -0.015 0.000 1.384 44 K HN 0.516 nan 8.250 nan 0.000 0.465 45 E N 0.546 120.743 120.200 -0.006 0.000 2.476 45 E HA -0.194 4.150 4.350 -0.011 0.000 0.251 45 E C -0.680 175.923 176.600 0.005 0.000 1.130 45 E CA 0.309 56.710 56.400 0.002 0.000 0.736 45 E CB -1.508 28.194 29.700 0.003 0.000 1.298 45 E HN 0.349 nan 8.360 nan 0.000 0.400 46 L N 0.249 121.474 121.223 0.002 0.000 2.417 46 L HA 0.199 4.532 4.340 -0.011 0.000 0.268 46 L C 0.891 177.771 176.870 0.017 0.000 1.158 46 L CA 0.144 54.988 54.840 0.007 0.000 0.819 46 L CB 0.756 42.813 42.059 -0.004 0.000 1.112 46 L HN -0.077 nan 8.230 nan 0.000 0.458 47 T N 2.280 116.849 114.554 0.025 0.000 2.753 47 T HA 0.484 4.827 4.350 -0.011 0.000 0.297 47 T C 0.033 174.748 174.700 0.025 0.000 0.981 47 T CA -0.455 61.661 62.100 0.026 0.000 0.956 47 T CB 1.017 69.902 68.868 0.029 0.000 0.936 47 T HN 0.647 nan 8.240 nan 0.000 0.463 48 A N 3.803 126.634 122.820 0.017 0.000 2.260 48 A HA 0.622 4.935 4.320 -0.011 0.000 0.308 48 A C -0.014 177.565 177.584 -0.008 0.000 1.254 48 A CA -0.564 51.477 52.037 0.007 0.000 0.874 48 A CB 0.441 19.440 19.000 -0.000 0.000 1.153 48 A HN 0.661 nan 8.150 nan 0.000 0.527 49 V N 3.004 122.912 119.914 -0.010 0.000 2.318 49 V HA 0.569 4.682 4.120 -0.011 0.000 0.271 49 V C 0.327 176.376 176.094 -0.075 0.000 1.030 49 V CA 0.067 62.347 62.300 -0.034 0.000 0.844 49 V CB 0.776 32.597 31.823 -0.004 0.000 1.015 49 V HN 0.897 nan 8.190 nan 0.000 0.460 50 S N 3.669 119.288 115.700 -0.135 0.000 2.614 50 S HA 0.311 4.774 4.470 -0.011 0.000 0.275 50 S C 0.709 175.124 174.600 -0.308 0.000 1.161 50 S CA -0.647 57.436 58.200 -0.194 0.000 0.969 50 S CB 1.469 64.593 63.200 -0.127 0.000 1.059 50 S HN 0.734 nan 8.310 nan 0.000 0.482 51 N N 4.565 122.951 118.700 -0.522 0.000 2.061 51 N HA -0.079 4.654 4.740 -0.011 0.000 0.193 51 N C 0.278 175.589 175.510 -0.331 0.000 1.030 51 N CA 1.997 54.686 53.050 -0.601 0.000 0.856 51 N CB -0.104 37.855 38.487 -0.880 0.000 1.023 51 N HN 0.752 nan 8.380 nan 0.000 0.424 52 N N -2.395 116.134 118.700 -0.284 0.000 2.653 52 N HA 0.590 5.323 4.740 -0.011 0.000 0.294 52 N C -1.082 174.291 175.510 -0.228 0.000 1.305 52 N CA -0.355 52.551 53.050 -0.241 0.000 0.827 52 N CB 1.486 39.834 38.487 -0.233 0.000 1.415 52 N HN 0.068 nan 8.380 nan 0.000 0.546 53 A N 0.120 122.787 122.820 -0.255 0.000 2.713 53 A HA 0.626 4.940 4.320 -0.011 0.000 0.296 53 A C 0.998 178.513 177.584 -0.116 0.000 1.255 53 A CA 0.211 52.121 52.037 -0.211 0.000 0.955 53 A CB -1.217 17.561 19.000 -0.371 0.000 1.149 53 A HN 0.908 nan 8.150 nan 0.000 0.538 54 G N -0.380 108.367 108.800 -0.089 0.000 2.594 54 G HA2 -0.095 3.858 3.960 -0.011 0.000 0.297 54 G HA3 -0.095 3.858 3.960 -0.011 0.000 0.297 54 G C 0.447 175.349 174.900 0.004 0.000 1.273 54 G CA 1.133 46.223 45.100 -0.017 0.000 0.974 54 G HN 1.860 nan 8.290 nan 0.000 0.552 55 V N -3.573 116.381 119.914 0.066 0.000 3.164 55 V HA 0.712 4.826 4.120 -0.011 0.000 0.313 55 V C 1.273 177.413 176.094 0.076 0.000 1.188 55 V CA 0.551 62.889 62.300 0.062 0.000 1.058 55 V CB 1.385 33.254 31.823 0.077 0.000 1.110 55 V HN 0.704 nan 8.190 nan 0.000 0.453 56 D N 1.854 122.294 120.400 0.067 0.000 2.170 56 D HA -0.196 4.437 4.640 -0.011 0.000 0.193 56 D C 1.036 177.388 176.300 0.086 0.000 1.004 56 D CA 2.536 56.579 54.000 0.071 0.000 0.860 56 D CB -0.015 40.820 40.800 0.058 0.000 0.931 56 D HN 0.904 nan 8.370 nan 0.000 0.448 57 N N -0.897 117.871 118.700 0.113 0.000 2.338 57 N HA 0.041 4.774 4.740 -0.011 0.000 0.251 57 N C -0.707 174.971 175.510 0.279 0.000 1.199 57 N CA -0.295 52.840 53.050 0.143 0.000 0.879 57 N CB 0.210 38.763 38.487 0.111 0.000 1.159 57 N HN 0.033 nan 8.380 nan 0.000 0.514 58 F N -0.331 119.624 119.950 0.008 0.000 2.693 58 F HA 0.556 5.077 4.527 -0.011 0.000 0.309 58 F C 0.775 176.578 175.800 0.005 0.000 1.129 58 F CA 0.640 58.645 58.000 0.009 0.000 0.948 58 F CB 1.252 40.259 39.000 0.012 0.000 1.315 58 F HN 0.231 nan 8.300 nan 0.000 0.447 59 G N 3.226 111.745 108.800 -0.467 0.000 2.547 59 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.271 59 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.271 59 G C 0.530 175.338 174.900 -0.153 0.000 1.209 59 G CA -0.036 44.900 45.100 -0.272 0.000 0.959 59 G HN 0.891 nan 8.290 nan 0.000 0.563 60 L N 2.246 123.418 121.223 -0.086 0.000 2.187 60 L HA -0.046 4.287 4.340 -0.011 0.000 0.213 60 L C 3.174 180.031 176.870 -0.021 0.000 1.100 60 L CA 3.099 57.906 54.840 -0.055 0.000 0.765 60 L CB -1.699 40.328 42.059 -0.052 0.000 0.904 60 L HN 0.953 nan 8.230 nan 0.000 0.437 61 G N -0.503 108.295 108.800 -0.003 0.000 2.450 61 G HA2 -0.252 3.702 3.960 -0.011 0.000 0.220 61 G HA3 -0.252 3.702 3.960 -0.011 0.000 0.220 61 G C 1.726 176.642 174.900 0.028 0.000 1.130 61 G CA 0.538 45.659 45.100 0.035 0.000 0.760 61 G HN 0.385 nan 8.290 nan 0.000 0.557 62 L N -0.228 120.993 121.223 -0.002 0.000 2.083 62 L HA -0.003 4.330 4.340 -0.011 0.000 0.209 62 L C 2.773 179.637 176.870 -0.010 0.000 1.083 62 L CA 0.612 55.447 54.840 -0.007 0.000 0.752 62 L CB -0.276 41.753 42.059 -0.050 0.000 0.899 62 L HN 0.198 nan 8.230 nan 0.000 0.433 63 L N -0.925 120.287 121.223 -0.019 0.000 2.313 63 L HA -0.136 4.197 4.340 -0.011 0.000 0.214 63 L C 2.346 179.220 176.870 0.006 0.000 1.119 63 L CA 0.622 55.453 54.840 -0.014 0.000 0.809 63 L CB -0.235 41.809 42.059 -0.024 0.000 0.933 63 L HN 0.286 nan 8.230 nan 0.000 0.449 64 L N -0.954 120.284 121.223 0.025 0.000 2.072 64 L HA -0.148 4.185 4.340 -0.011 0.000 0.205 64 L C 2.793 179.680 176.870 0.030 0.000 1.079 64 L CA 0.781 55.647 54.840 0.043 0.000 0.752 64 L CB -0.470 41.641 42.059 0.085 0.000 0.906 64 L HN 0.274 nan 8.230 nan 0.000 0.436 65 Q N 0.121 119.939 119.800 0.029 0.000 2.096 65 Q HA -0.184 4.150 4.340 -0.011 0.000 0.204 65 Q C 2.349 178.356 176.000 0.012 0.000 0.982 65 Q CA 2.022 57.839 55.803 0.023 0.000 0.850 65 Q CB -0.519 28.235 28.738 0.026 0.000 0.901 65 Q HN 0.607 nan 8.270 nan 0.000 0.422 66 S N -0.129 115.575 115.700 0.006 0.000 2.607 66 S HA 0.055 4.518 4.470 -0.011 0.000 0.224 66 S C 0.381 174.980 174.600 -0.002 0.000 0.969 66 S CA 0.068 58.268 58.200 -0.000 0.000 0.927 66 S CB -0.031 63.165 63.200 -0.007 0.000 0.772 66 S HN 0.310 nan 8.310 nan 0.000 0.533 67 K N 0.228 120.629 120.400 0.002 0.000 3.129 67 K HA -0.218 4.095 4.320 -0.011 0.000 0.273 67 K C 0.271 176.870 176.600 -0.002 0.000 1.123 67 K CA 0.944 57.231 56.287 0.001 0.000 0.800 67 K CB -1.910 30.588 32.500 -0.002 0.000 1.238 67 K HN 0.590 nan 8.250 nan 0.000 0.492 68 Q N -0.140 119.658 119.800 -0.004 0.000 2.360 68 Q HA 0.205 4.538 4.340 -0.011 0.000 0.202 68 Q C 0.260 176.257 176.000 -0.005 0.000 0.915 68 Q CA 0.336 56.133 55.803 -0.009 0.000 0.943 68 Q CB 0.384 29.110 28.738 -0.019 0.000 1.064 68 Q HN 0.410 nan 8.270 nan 0.000 0.511 69 I N 0.764 121.337 120.570 0.006 0.000 2.378 69 I HA 0.111 4.274 4.170 -0.011 0.000 0.291 69 I C 0.869 176.997 176.117 0.018 0.000 0.992 69 I CA -0.259 61.050 61.300 0.014 0.000 1.154 69 I CB 1.593 39.609 38.000 0.027 0.000 1.315 69 I HN -0.062 nan 8.210 nan 0.000 0.448 70 K N 6.004 126.414 120.400 0.017 0.000 2.128 70 K HA 0.159 4.472 4.320 -0.011 0.000 0.202 70 K C 0.732 177.349 176.600 0.029 0.000 1.050 70 K CA 0.685 56.983 56.287 0.018 0.000 0.966 70 K CB 0.530 33.040 32.500 0.015 0.000 0.759 70 K HN 0.573 nan 8.250 nan 0.000 0.454 71 R N 0.310 120.830 120.500 0.033 0.000 2.626 71 R HA 0.323 4.656 4.340 -0.011 0.000 0.274 71 R C -1.576 174.752 176.300 0.047 0.000 1.031 71 R CA -0.526 55.600 56.100 0.043 0.000 0.898 71 R CB 1.447 31.768 30.300 0.034 0.000 1.222 71 R HN 0.008 nan 8.270 nan 0.000 0.455 72 M N 4.651 124.290 119.600 0.066 0.000 2.456 72 M HA 0.477 4.950 4.480 -0.011 0.000 0.324 72 M C -0.717 175.596 176.300 0.022 0.000 1.124 72 M CA -0.731 54.600 55.300 0.052 0.000 0.959 72 M CB 2.274 34.938 32.600 0.107 0.000 1.692 72 M HN 0.429 nan 8.290 nan 0.000 0.444 73 I N 1.969 122.530 120.570 -0.014 0.000 2.420 73 I HA 0.439 4.602 4.170 -0.011 0.000 0.282 73 I C -0.714 175.354 176.117 -0.082 0.000 1.019 73 I CA -0.107 61.173 61.300 -0.033 0.000 1.130 73 I CB 1.369 39.357 38.000 -0.019 0.000 1.262 73 I HN 0.657 nan 8.210 nan 0.000 0.454 74 S N 1.999 117.638 115.700 -0.103 0.000 2.638 74 S HA 0.347 4.810 4.470 -0.011 0.000 0.274 74 S C 0.423 174.938 174.600 -0.141 0.000 1.157 74 S CA -0.569 57.535 58.200 -0.160 0.000 0.826 74 S CB 2.001 65.085 63.200 -0.193 0.000 1.139 74 S HN 0.674 nan 8.310 nan 0.000 0.474 75 S N -0.395 115.220 115.700 -0.142 0.000 2.506 75 S HA 0.303 4.766 4.470 -0.011 0.000 0.219 75 S C -0.264 174.337 174.600 0.002 0.000 1.031 75 S CA -0.046 58.104 58.200 -0.083 0.000 0.911 75 S CB 0.013 63.178 63.200 -0.059 0.000 0.812 75 S HN 0.749 nan 8.310 nan 0.000 0.497 76 Y N 1.177 121.362 120.300 -0.192 0.000 2.348 76 Y HA 0.478 5.021 4.550 -0.011 0.000 0.321 76 Y C -0.598 175.132 175.900 -0.284 0.000 1.163 76 Y CA -1.008 56.983 58.100 -0.180 0.000 1.070 76 Y CB 1.873 40.251 38.460 -0.137 0.000 1.250 76 Y HN 0.106 nan 8.280 nan 0.000 0.425 77 V N 2.923 122.274 119.914 -0.938 0.000 2.988 77 V HA 0.649 4.763 4.120 -0.011 0.000 0.356 77 V C 0.747 176.270 176.094 -0.952 0.000 1.380 77 V CA 0.281 61.986 62.300 -0.991 0.000 1.184 77 V CB -0.004 30.971 31.823 -1.414 0.000 1.204 77 V HN 0.903 nan 8.190 nan 0.000 0.530 78 G N 0.170 108.241 108.800 -1.214 0.000 2.653 78 G HA2 0.474 4.427 3.960 -0.011 0.000 0.265 78 G HA3 0.474 4.427 3.960 -0.011 0.000 0.265 78 G C 0.250 175.002 174.900 -0.246 0.000 1.237 78 G CA 0.087 44.818 45.100 -0.616 0.000 0.946 78 G HN 0.573 nan 8.290 nan 0.000 0.522 79 E N -1.434 118.727 120.200 -0.066 0.000 2.637 79 E HA -0.179 4.165 4.350 -0.011 0.000 0.265 79 E C -0.075 176.516 176.600 -0.015 0.000 1.073 79 E CA 1.144 57.542 56.400 -0.004 0.000 0.778 79 E CB -1.263 28.461 29.700 0.041 0.000 1.362 79 E HN 0.477 nan 8.360 nan 0.000 0.413 80 N N -1.257 117.433 118.700 -0.016 0.000 2.664 80 N HA 0.438 5.171 4.740 -0.011 0.000 0.268 80 N C 0.351 175.931 175.510 0.117 0.000 1.222 80 N CA 0.504 53.576 53.050 0.037 0.000 0.805 80 N CB 0.697 39.183 38.487 -0.001 0.000 1.399 80 N HN 0.042 nan 8.380 nan 0.000 0.547 81 A N 2.034 124.909 122.820 0.091 0.000 1.930 81 A HA -0.130 4.184 4.320 -0.011 0.000 0.217 81 A C 1.766 179.409 177.584 0.099 0.000 1.175 81 A CA 1.633 53.726 52.037 0.092 0.000 0.627 81 A CB -0.242 18.791 19.000 0.055 0.000 0.815 81 A HN 0.653 nan 8.150 nan 0.000 0.443 82 E N -0.393 119.866 120.200 0.097 0.000 2.110 82 E HA -0.188 4.155 4.350 -0.011 0.000 0.193 82 E C 1.582 178.239 176.600 0.095 0.000 0.988 82 E CA 1.506 57.952 56.400 0.077 0.000 0.804 82 E CB -0.570 29.172 29.700 0.069 0.000 0.745 82 E HN 0.576 nan 8.360 nan 0.000 0.458 83 F N 1.409 121.365 119.950 0.010 0.000 2.069 83 F HA -0.173 4.347 4.527 -0.011 0.000 0.298 83 F C 2.231 178.066 175.800 0.058 0.000 1.113 83 F CA 2.331 60.339 58.000 0.015 0.000 1.214 83 F CB -0.547 38.437 39.000 -0.028 0.000 0.978 83 F HN 0.157 nan 8.300 nan 0.000 0.474 84 E N 0.292 120.595 120.200 0.173 0.000 2.058 84 E HA -0.302 4.041 4.350 -0.011 0.000 0.194 84 E C 2.568 179.158 176.600 -0.016 0.000 0.997 84 E CA 1.574 58.032 56.400 0.097 0.000 0.801 84 E CB -0.379 29.431 29.700 0.182 0.000 0.746 84 E HN 0.436 nan 8.360 nan 0.000 0.450 85 R N 0.187 120.680 120.500 -0.012 0.000 2.080 85 R HA -0.224 4.109 4.340 -0.011 0.000 0.236 85 R C 2.432 178.685 176.300 -0.079 0.000 1.137 85 R CA 2.195 58.272 56.100 -0.039 0.000 0.943 85 R CB -0.196 30.093 30.300 -0.019 0.000 0.846 85 R HN 0.325 nan 8.270 nan 0.000 0.431 86 Q N -0.993 118.749 119.800 -0.098 0.000 2.124 86 Q HA -0.233 4.100 4.340 -0.011 0.000 0.202 86 Q C 1.898 177.832 176.000 -0.111 0.000 0.977 86 Q CA 1.823 57.564 55.803 -0.103 0.000 0.850 86 Q CB -0.262 28.416 28.738 -0.099 0.000 0.901 86 Q HN 0.421 nan 8.270 nan 0.000 0.429 87 Y N 1.229 121.328 120.300 -0.334 0.000 2.114 87 Y HA -0.213 4.330 4.550 -0.011 0.000 0.284 87 Y C 1.773 177.648 175.900 -0.043 0.000 1.143 87 Y CA 1.452 59.395 58.100 -0.261 0.000 1.135 87 Y CB -0.379 37.797 38.460 -0.474 0.000 0.980 87 Y HN -0.001 nan 8.280 nan 0.000 0.499 88 L N -0.147 120.900 121.223 -0.294 0.000 2.131 88 L HA -0.166 4.168 4.340 -0.011 0.000 0.210 88 L C 2.606 179.249 176.870 -0.379 0.000 1.092 88 L CA 1.147 55.710 54.840 -0.462 0.000 0.759 88 L CB -0.913 40.977 42.059 -0.281 0.000 0.903 88 L HN 0.326 nan 8.230 nan 0.000 0.435 89 A N -0.367 122.324 122.820 -0.214 0.000 2.206 89 A HA 0.202 4.515 4.320 -0.011 0.000 0.211 89 A C 1.810 179.327 177.584 -0.112 0.000 1.158 89 A CA 0.863 52.809 52.037 -0.151 0.000 0.761 89 A CB -0.531 18.408 19.000 -0.100 0.000 0.801 89 A HN 0.546 nan 8.150 nan 0.000 0.473 90 G N -0.858 107.882 108.800 -0.100 0.000 2.136 90 G HA2 -0.263 3.691 3.960 -0.011 0.000 0.242 90 G HA3 -0.263 3.691 3.960 -0.011 0.000 0.242 90 G C 0.421 175.307 174.900 -0.022 0.000 0.989 90 G CA 0.611 45.695 45.100 -0.026 0.000 0.682 90 G HN 0.604 nan 8.290 nan 0.000 0.522 91 E N -1.368 118.811 120.200 -0.036 0.000 2.400 91 E HA 0.341 4.684 4.350 -0.011 0.000 0.195 91 E C 0.632 177.225 176.600 -0.013 0.000 1.012 91 E CA 0.269 56.654 56.400 -0.025 0.000 0.875 91 E CB 0.547 30.227 29.700 -0.033 0.000 0.859 91 E HN 0.440 nan 8.360 nan 0.000 0.498 92 L N 1.149 122.369 121.223 -0.006 0.000 2.408 92 L HA 0.313 4.646 4.340 -0.011 0.000 0.268 92 L C -1.289 175.628 176.870 0.078 0.000 0.986 92 L CA -0.581 54.266 54.840 0.012 0.000 0.820 92 L CB 1.983 44.011 42.059 -0.052 0.000 1.303 92 L HN -0.221 nan 8.230 nan 0.000 0.411 93 E N 3.439 123.683 120.200 0.074 0.000 2.266 93 E HA 0.626 4.969 4.350 -0.011 0.000 0.277 93 E C -1.300 175.364 176.600 0.107 0.000 1.018 93 E CA -0.774 55.687 56.400 0.100 0.000 0.840 93 E CB 2.208 31.942 29.700 0.055 0.000 1.082 93 E HN 0.396 nan 8.360 nan 0.000 0.395 94 V N 2.611 122.596 119.914 0.117 0.000 2.569 94 V HA 0.204 4.317 4.120 -0.011 0.000 0.301 94 V C -0.680 175.428 176.094 0.023 0.000 1.044 94 V CA -0.784 61.547 62.300 0.053 0.000 0.874 94 V CB 1.692 33.462 31.823 -0.089 0.000 1.002 94 V HN 0.662 nan 8.190 nan 0.000 0.424 95 E N 4.836 125.044 120.200 0.014 0.000 2.114 95 E HA 0.511 4.854 4.350 -0.011 0.000 0.266 95 E C -1.070 175.516 176.600 -0.023 0.000 0.896 95 E CA -0.489 55.911 56.400 -0.001 0.000 0.750 95 E CB 1.912 31.611 29.700 -0.002 0.000 1.121 95 E HN 0.547 nan 8.360 nan 0.000 0.413 96 L N 3.105 124.312 121.223 -0.027 0.000 2.305 96 L HA 0.332 4.665 4.340 -0.011 0.000 0.281 96 L C 0.462 177.288 176.870 -0.073 0.000 1.085 96 L CA -0.132 54.675 54.840 -0.054 0.000 0.813 96 L CB 0.931 42.974 42.059 -0.026 0.000 1.157 96 L HN 0.498 nan 8.230 nan 0.000 0.436 97 T N 1.677 116.175 114.554 -0.093 0.000 2.916 97 T HA 0.514 4.857 4.350 -0.011 0.000 0.298 97 T C -2.801 171.826 174.700 -0.122 0.000 1.031 97 T CA -2.185 59.860 62.100 -0.091 0.000 0.993 97 T CB 2.313 71.150 68.868 -0.052 0.000 1.045 97 T HN 0.141 nan 8.240 nan 0.000 0.454 98 P HA 0.067 nan 4.420 nan 0.000 0.265 98 P C 0.834 178.028 177.300 -0.178 0.000 1.187 98 P CA -0.016 62.978 63.100 -0.176 0.000 0.766 98 P CB 0.468 32.074 31.700 -0.156 0.000 0.820 99 Q N 2.713 122.383 119.800 -0.216 0.000 2.077 99 Q HA -0.189 4.144 4.340 -0.011 0.000 0.206 99 Q C 2.063 177.745 176.000 -0.531 0.000 0.989 99 Q CA 2.337 58.011 55.803 -0.216 0.000 0.853 99 Q CB -0.792 27.882 28.738 -0.108 0.000 0.907 99 Q HN 0.709 nan 8.270 nan 0.000 0.418 100 G N -1.006 107.089 108.800 -1.174 0.000 2.422 100 G HA2 -0.188 3.765 3.960 -0.011 0.000 0.218 100 G HA3 -0.188 3.765 3.960 -0.011 0.000 0.218 100 G C 1.300 176.037 174.900 -0.273 0.000 1.140 100 G CA 1.121 45.522 45.100 -1.166 0.000 0.775 100 G HN 0.335 nan 8.290 nan 0.000 0.545 101 T N 0.892 115.363 114.554 -0.139 0.000 2.857 101 T HA -0.063 4.280 4.350 -0.011 0.000 0.266 101 T C 2.226 176.991 174.700 0.108 0.000 1.048 101 T CA 0.987 63.131 62.100 0.074 0.000 1.139 101 T CB -0.137 68.763 68.868 0.053 0.000 0.874 101 T HN 0.152 nan 8.240 nan 0.000 0.455 102 L N 1.542 122.799 121.223 0.056 0.000 2.046 102 L HA 0.074 4.407 4.340 -0.011 0.000 0.208 102 L C 2.549 179.568 176.870 0.248 0.000 1.077 102 L CA 1.910 56.829 54.840 0.132 0.000 0.747 102 L CB -0.948 41.165 42.059 0.091 0.000 0.896 102 L HN 0.198 nan 8.230 nan 0.000 0.432 103 A N -0.799 122.171 122.820 0.249 0.000 1.877 103 A HA -0.234 4.079 4.320 -0.011 0.000 0.216 103 A C 2.272 179.841 177.584 -0.026 0.000 1.186 103 A CA 1.734 53.812 52.037 0.068 0.000 0.620 103 A CB -0.715 18.163 19.000 -0.203 0.000 0.822 103 A HN 0.534 nan 8.150 nan 0.000 0.443 104 E N 0.005 120.171 120.200 -0.056 0.000 2.107 104 E HA -0.101 4.243 4.350 -0.011 0.000 0.191 104 E C 2.151 178.644 176.600 -0.177 0.000 0.982 104 E CA 1.206 57.459 56.400 -0.244 0.000 0.809 104 E CB -0.202 29.235 29.700 -0.439 0.000 0.756 104 E HN 0.588 nan 8.360 nan 0.000 0.459 105 R N -0.245 120.335 120.500 0.134 0.000 2.092 105 R HA -0.011 4.322 4.340 -0.011 0.000 0.231 105 R C 2.427 178.793 176.300 0.110 0.000 1.119 105 R CA 1.433 57.688 56.100 0.259 0.000 0.970 105 R CB -0.327 30.114 30.300 0.236 0.000 0.864 105 R HN 0.265 nan 8.270 nan 0.000 0.440 106 I N 0.319 120.937 120.570 0.080 0.000 2.202 106 I HA -0.262 3.901 4.170 -0.011 0.000 0.242 106 I C 2.820 178.935 176.117 -0.003 0.000 1.091 106 I CA 1.068 62.402 61.300 0.056 0.000 1.368 106 I CB -0.271 37.789 38.000 0.101 0.000 1.058 106 I HN 0.132 nan 8.210 nan 0.000 0.410 107 R N 1.371 121.839 120.500 -0.053 0.000 2.083 107 R HA -0.216 4.117 4.340 -0.011 0.000 0.237 107 R C 2.349 178.600 176.300 -0.082 0.000 1.137 107 R CA 1.856 57.897 56.100 -0.100 0.000 0.951 107 R CB -0.360 29.847 30.300 -0.154 0.000 0.851 107 R HN 0.368 nan 8.270 nan 0.000 0.434 108 A N 0.312 123.078 122.820 -0.089 0.000 1.917 108 A HA -0.132 4.182 4.320 -0.011 0.000 0.219 108 A C 2.374 179.970 177.584 0.020 0.000 1.182 108 A CA 1.909 53.928 52.037 -0.029 0.000 0.633 108 A CB -1.276 17.762 19.000 0.063 0.000 0.819 108 A HN 0.597 nan 8.150 nan 0.000 0.448 109 G N -1.055 107.764 108.800 0.032 0.000 2.462 109 G HA2 0.056 4.010 3.960 -0.011 0.000 0.220 109 G HA3 0.056 4.010 3.960 -0.011 0.000 0.220 109 G C 1.295 176.212 174.900 0.028 0.000 1.121 109 G CA 1.224 46.346 45.100 0.037 0.000 0.758 109 G HN 0.794 nan 8.290 nan 0.000 0.559 110 G N -0.363 108.441 108.800 0.008 0.000 2.986 110 G HA2 0.362 4.315 3.960 -0.011 0.000 0.213 110 G HA3 0.362 4.315 3.960 -0.011 0.000 0.213 110 G C 1.261 176.188 174.900 0.044 0.000 1.156 110 G CA 0.959 46.070 45.100 0.020 0.000 0.763 110 G HN 0.567 nan 8.290 nan 0.000 0.547 111 A N -0.283 122.549 122.820 0.021 0.000 2.430 111 A HA 0.529 4.843 4.320 -0.011 0.000 0.243 111 A C 1.769 179.371 177.584 0.030 0.000 1.254 111 A CA 0.936 52.989 52.037 0.026 0.000 0.914 111 A CB -0.275 18.720 19.000 -0.009 0.000 0.998 111 A HN 1.360 nan 8.150 nan 0.000 0.515 112 G N -1.093 107.729 108.800 0.036 0.000 2.153 112 G HA2 -0.188 3.765 3.960 -0.011 0.000 0.252 112 G HA3 -0.188 3.765 3.960 -0.011 0.000 0.252 112 G C 0.055 174.974 174.900 0.033 0.000 0.994 112 G CA 0.313 45.434 45.100 0.034 0.000 0.698 112 G HN 0.856 nan 8.290 nan 0.000 0.521 113 V N 1.901 121.837 119.914 0.037 0.000 2.328 113 V HA 0.373 4.487 4.120 -0.011 0.000 0.278 113 V C -0.161 175.977 176.094 0.073 0.000 1.021 113 V CA -0.703 61.629 62.300 0.053 0.000 0.838 113 V CB 1.760 33.614 31.823 0.052 0.000 0.999 113 V HN 0.166 nan 8.190 nan 0.000 0.447 114 P HA 0.123 nan 4.420 nan 0.000 0.225 114 P C 0.214 177.540 177.300 0.043 0.000 1.156 114 P CA 0.777 63.904 63.100 0.046 0.000 0.787 114 P CB 0.848 32.562 31.700 0.025 0.000 0.802 115 A N -0.803 122.050 122.820 0.055 0.000 2.599 115 A HA 0.631 4.945 4.320 -0.011 0.000 0.294 115 A C -1.440 176.145 177.584 0.002 0.000 1.055 115 A CA -0.650 51.359 52.037 -0.046 0.000 0.683 115 A CB 0.503 19.399 19.000 -0.173 0.000 1.278 115 A HN 0.105 nan 8.150 nan 0.000 0.412 116 F N -1.470 118.359 119.950 -0.202 0.000 2.745 116 F HA 0.866 5.386 4.527 -0.011 0.000 0.316 116 F C -1.686 173.935 175.800 -0.299 0.000 1.155 116 F CA -1.487 56.405 58.000 -0.180 0.000 0.937 116 F CB 0.723 39.675 39.000 -0.081 0.000 1.361 116 F HN 0.499 nan 8.300 nan 0.000 0.472 117 Y N -0.031 120.224 120.300 -0.076 0.000 2.420 117 Y HA 0.667 5.210 4.550 -0.011 0.000 0.334 117 Y C 0.255 176.236 175.900 0.134 0.000 1.094 117 Y CA -0.592 57.462 58.100 -0.077 0.000 1.126 117 Y CB 2.182 40.552 38.460 -0.151 0.000 1.217 117 Y HN 0.897 nan 8.280 nan 0.000 0.462 118 T N -0.387 114.414 114.554 0.412 0.000 2.932 118 T HA 0.253 4.596 4.350 -0.011 0.000 0.318 118 T C 0.441 175.453 174.700 0.520 0.000 1.265 118 T CA -0.185 62.212 62.100 0.496 0.000 1.036 118 T CB 0.872 69.983 68.868 0.405 0.000 1.209 118 T HN 0.668 nan 8.240 nan 0.000 0.484 119 S N 1.915 117.888 115.700 0.455 0.000 2.489 119 S HA 0.091 4.555 4.470 -0.011 0.000 0.228 119 S C 0.917 175.607 174.600 0.150 0.000 0.995 119 S CA 0.147 58.405 58.200 0.097 0.000 0.934 119 S CB -0.524 62.580 63.200 -0.161 0.000 0.771 119 S HN 0.784 nan 8.310 nan 0.000 0.522 120 T N 2.679 117.336 114.554 0.172 0.000 2.822 120 T HA 0.428 4.772 4.350 -0.011 0.000 0.288 120 T C 1.369 176.125 174.700 0.093 0.000 0.991 120 T CA 0.970 63.140 62.100 0.117 0.000 1.176 120 T CB 0.157 69.084 68.868 0.098 0.000 0.951 120 T HN 0.902 nan 8.240 nan 0.000 0.526 121 G N 2.776 111.613 108.800 0.061 0.000 2.194 121 G HA2 -0.274 3.679 3.960 -0.011 0.000 0.236 121 G HA3 -0.274 3.679 3.960 -0.011 0.000 0.236 121 G C 0.048 174.995 174.900 0.078 0.000 0.987 121 G CA -0.073 45.045 45.100 0.030 0.000 0.635 121 G HN 0.835 nan 8.290 nan 0.000 0.520 122 Y N 1.597 121.900 120.300 0.005 0.000 2.717 122 Y HA 0.341 4.884 4.550 -0.011 0.000 0.330 122 Y C 1.519 177.409 175.900 -0.016 0.000 1.217 122 Y CA 1.179 59.276 58.100 -0.005 0.000 1.506 122 Y CB 0.595 39.035 38.460 -0.032 0.000 1.268 122 Y HN 1.501 nan 8.280 nan 0.000 0.561 123 G N 3.293 111.589 108.800 -0.840 0.000 2.162 123 G HA2 -0.274 3.679 3.960 -0.011 0.000 0.260 123 G HA3 -0.274 3.679 3.960 -0.011 0.000 0.260 123 G C 0.210 174.960 174.900 -0.250 0.000 0.976 123 G CA 0.657 45.345 45.100 -0.687 0.000 0.655 123 G HN 1.205 nan 8.290 nan 0.000 0.533 124 T N -2.579 111.901 114.554 -0.123 0.000 2.841 124 T HA 0.656 5.000 4.350 -0.011 0.000 0.276 124 T C 1.617 176.339 174.700 0.037 0.000 1.003 124 T CA -0.035 62.071 62.100 0.010 0.000 0.995 124 T CB 1.025 69.926 68.868 0.054 0.000 1.260 124 T HN 1.047 nan 8.240 nan 0.000 0.581 125 L N -0.043 121.255 121.223 0.125 0.000 2.456 125 L HA 0.222 4.555 4.340 -0.011 0.000 0.224 125 L C 2.167 179.078 176.870 0.068 0.000 1.148 125 L CA 0.726 55.633 54.840 0.112 0.000 0.825 125 L CB -1.615 40.559 42.059 0.192 0.000 0.937 125 L HN 0.479 nan 8.230 nan 0.000 0.450 126 V N 0.190 120.124 119.914 0.033 0.000 2.358 126 V HA -0.275 3.838 4.120 -0.011 0.000 0.246 126 V C 2.863 178.969 176.094 0.019 0.000 1.047 126 V CA 2.152 64.454 62.300 0.003 0.000 1.035 126 V CB -0.651 31.152 31.823 -0.032 0.000 0.658 126 V HN 0.736 nan 8.190 nan 0.000 0.452 127 Q N 0.188 120.003 119.800 0.024 0.000 2.083 127 Q HA -0.220 4.113 4.340 -0.011 0.000 0.198 127 Q C 2.076 178.093 176.000 0.028 0.000 0.969 127 Q CA 1.876 57.703 55.803 0.040 0.000 0.838 127 Q CB -0.089 28.674 28.738 0.041 0.000 0.900 127 Q HN 0.735 nan 8.270 nan 0.000 0.436 128 E N -0.073 120.137 120.200 0.016 0.000 2.358 128 E HA 0.097 4.440 4.350 -0.011 0.000 0.195 128 E C 0.830 177.443 176.600 0.023 0.000 1.010 128 E CA 0.236 56.645 56.400 0.015 0.000 0.856 128 E CB 0.082 29.786 29.700 0.006 0.000 0.795 128 E HN 0.536 nan 8.360 nan 0.000 0.504 129 G N -0.141 108.677 108.800 0.029 0.000 2.752 129 G HA2 -0.160 3.793 3.960 -0.011 0.000 0.234 129 G HA3 -0.160 3.793 3.960 -0.011 0.000 0.234 129 G C 0.715 175.633 174.900 0.031 0.000 1.367 129 G CA -0.333 44.783 45.100 0.027 0.000 0.879 129 G HN 0.723 nan 8.290 nan 0.000 0.563 130 G N -2.547 106.266 108.800 0.023 0.000 2.176 130 G HA2 0.058 4.011 3.960 -0.011 0.000 0.232 130 G HA3 0.058 4.011 3.960 -0.011 0.000 0.232 130 G C 0.586 175.501 174.900 0.025 0.000 0.986 130 G CA 1.072 46.184 45.100 0.019 0.000 0.643 130 G HN 2.176 nan 8.290 nan 0.000 0.522 131 S N 2.028 117.753 115.700 0.042 0.000 2.565 131 S HA 0.541 5.005 4.470 -0.011 0.000 0.276 131 S C -2.394 172.215 174.600 0.014 0.000 1.326 131 S CA -0.969 57.265 58.200 0.058 0.000 1.045 131 S CB 1.661 64.922 63.200 0.101 0.000 0.918 131 S HN 0.220 nan 8.310 nan 0.000 0.505 132 P HA 0.295 nan 4.420 nan 0.000 0.276 132 P C 0.065 177.356 177.300 -0.015 0.000 1.253 132 P CA -0.144 62.854 63.100 -0.171 0.000 0.766 132 P CB 0.349 31.712 31.700 -0.561 0.000 0.845 133 I N 1.980 122.532 120.570 -0.029 0.000 2.867 133 I HA 0.057 4.220 4.170 -0.011 0.000 0.265 133 I C 1.132 177.301 176.117 0.087 0.000 1.162 133 I CA 0.925 62.260 61.300 0.059 0.000 1.471 133 I CB 0.205 38.215 38.000 0.018 0.000 1.123 133 I HN 0.279 nan 8.210 nan 0.000 0.440 134 K N -0.013 120.334 120.400 -0.087 0.000 2.535 134 K HA 0.335 4.649 4.320 -0.011 0.000 0.251 134 K C -1.805 174.637 176.600 -0.262 0.000 0.942 134 K CA -0.564 55.656 56.287 -0.111 0.000 0.798 134 K CB 1.954 34.436 32.500 -0.030 0.000 1.267 134 K HN -0.253 nan 8.250 nan 0.000 0.434 135 Y N 1.026 121.235 120.300 -0.153 0.000 2.453 135 Y HA 0.346 4.889 4.550 -0.011 0.000 0.326 135 Y C 0.741 176.571 175.900 -0.116 0.000 1.186 135 Y CA -0.518 57.483 58.100 -0.165 0.000 1.200 135 Y CB 1.250 39.545 38.460 -0.275 0.000 1.247 135 Y HN 0.506 nan 8.280 nan 0.000 0.482 136 N N 0.830 119.606 118.700 0.127 0.000 2.495 136 N HA 0.087 4.820 4.740 -0.011 0.000 0.280 136 N C 0.866 176.383 175.510 0.011 0.000 1.168 136 N CA -0.365 52.711 53.050 0.043 0.000 0.978 136 N CB 1.434 39.939 38.487 0.030 0.000 1.191 136 N HN 0.487 nan 8.380 nan 0.000 0.497 137 K N 1.190 121.581 120.400 -0.015 0.000 2.152 137 K HA -0.167 4.146 4.320 -0.011 0.000 0.206 137 K C 0.616 177.183 176.600 -0.055 0.000 1.048 137 K CA 1.509 57.771 56.287 -0.042 0.000 0.933 137 K CB -0.455 32.024 32.500 -0.036 0.000 0.721 137 K HN 0.650 nan 8.250 nan 0.000 0.447 138 D N -1.802 118.577 120.400 -0.035 0.000 2.392 138 D HA 0.010 4.643 4.640 -0.011 0.000 0.228 138 D C 1.098 177.363 176.300 -0.058 0.000 1.003 138 D CA 0.948 54.924 54.000 -0.040 0.000 0.917 138 D CB -0.276 40.511 40.800 -0.022 0.000 0.890 138 D HN 0.315 nan 8.370 nan 0.000 0.532 139 G N -0.522 108.227 108.800 -0.084 0.000 2.175 139 G HA2 -0.291 3.662 3.960 -0.011 0.000 0.244 139 G HA3 -0.291 3.662 3.960 -0.011 0.000 0.244 139 G C 0.509 175.398 174.900 -0.019 0.000 0.982 139 G CA 0.474 45.479 45.100 -0.159 0.000 0.641 139 G HN 0.846 nan 8.290 nan 0.000 0.527 140 S N -0.459 115.283 115.700 0.069 0.000 2.671 140 S HA 0.768 5.231 4.470 -0.011 0.000 0.272 140 S C 0.356 175.094 174.600 0.230 0.000 1.174 140 S CA -0.659 57.614 58.200 0.122 0.000 1.004 140 S CB 1.427 64.658 63.200 0.052 0.000 1.077 140 S HN 0.600 nan 8.310 nan 0.000 0.553 141 I N 1.102 121.729 120.570 0.097 0.000 2.342 141 I HA 0.442 4.605 4.170 -0.011 0.000 0.291 141 I C 0.966 177.058 176.117 -0.042 0.000 1.010 141 I CA -0.483 60.788 61.300 -0.049 0.000 1.308 141 I CB 1.474 39.421 38.000 -0.089 0.000 1.400 141 I HN 0.882 nan 8.210 nan 0.000 0.488 142 A N 7.172 129.951 122.820 -0.069 0.000 1.973 142 A HA 0.454 4.767 4.320 -0.011 0.000 0.210 142 A C 0.753 178.308 177.584 -0.047 0.000 1.200 142 A CA 0.695 52.709 52.037 -0.039 0.000 0.707 142 A CB 0.266 19.252 19.000 -0.024 0.000 0.862 142 A HN 0.600 nan 8.150 nan 0.000 0.461 143 I N -0.257 120.267 120.570 -0.076 0.000 2.534 143 I HA 0.572 4.735 4.170 -0.011 0.000 0.288 143 I C -0.383 175.690 176.117 -0.073 0.000 1.077 143 I CA -0.657 60.610 61.300 -0.055 0.000 1.051 143 I CB 2.103 40.083 38.000 -0.033 0.000 1.234 143 I HN 0.150 nan 8.210 nan 0.000 0.425 144 A N 3.980 126.771 122.820 -0.047 0.000 2.340 144 A HA 0.768 5.081 4.320 -0.011 0.000 0.331 144 A C 0.098 177.673 177.584 -0.015 0.000 1.140 144 A CA -0.563 51.451 52.037 -0.039 0.000 0.801 144 A CB 1.369 20.351 19.000 -0.030 0.000 1.234 144 A HN 0.777 nan 8.150 nan 0.000 0.469 145 S N 1.972 117.671 115.700 -0.003 0.000 2.579 145 S HA 0.303 4.766 4.470 -0.011 0.000 0.275 145 S C -0.092 174.511 174.600 0.006 0.000 1.345 145 S CA -0.368 57.835 58.200 0.006 0.000 1.031 145 S CB 0.343 63.552 63.200 0.016 0.000 0.892 145 S HN 0.541 nan 8.310 nan 0.000 0.529 146 K N 2.333 122.735 120.400 0.004 0.000 2.144 146 K HA 0.447 4.761 4.320 -0.011 0.000 0.270 146 K C -2.367 174.238 176.600 0.009 0.000 1.005 146 K CA -2.290 53.999 56.287 0.005 0.000 0.932 146 K CB 0.191 32.692 32.500 0.001 0.000 1.021 146 K HN 0.533 nan 8.250 nan 0.000 0.462 147 P HA 0.186 nan 4.420 nan 0.000 0.274 147 P C -0.343 176.968 177.300 0.019 0.000 1.237 147 P CA -0.363 62.749 63.100 0.020 0.000 0.793 147 P CB 0.710 32.424 31.700 0.023 0.000 0.977 148 R N 0.951 121.468 120.500 0.028 0.000 2.540 148 R HA 0.308 4.641 4.340 -0.011 0.000 0.287 148 R C 0.407 176.742 176.300 0.057 0.000 0.980 148 R CA -0.816 55.299 56.100 0.025 0.000 0.966 148 R CB 0.808 31.121 30.300 0.022 0.000 1.106 148 R HN 0.585 nan 8.270 nan 0.000 0.480 149 E N 1.299 121.530 120.200 0.052 0.000 2.373 149 E HA 0.219 4.562 4.350 -0.011 0.000 0.267 149 E C -0.953 175.747 176.600 0.166 0.000 1.032 149 E CA -0.308 56.148 56.400 0.094 0.000 0.889 149 E CB 0.904 30.647 29.700 0.071 0.000 0.984 149 E HN 0.132 nan 8.360 nan 0.000 0.425 150 V N 4.451 124.490 119.914 0.208 0.000 2.709 150 V HA 0.522 4.635 4.120 -0.011 0.000 0.308 150 V C -0.438 175.794 176.094 0.230 0.000 1.062 150 V CA -0.756 61.710 62.300 0.276 0.000 0.901 150 V CB 1.909 33.907 31.823 0.293 0.000 1.003 150 V HN 0.741 nan 8.190 nan 0.000 0.425 151 R N 2.358 122.991 120.500 0.222 0.000 2.673 151 R HA 0.545 4.879 4.340 -0.011 0.000 0.281 151 R C -0.914 175.287 176.300 -0.164 0.000 0.991 151 R CA -0.599 55.474 56.100 -0.045 0.000 0.896 151 R CB 2.192 32.375 30.300 -0.195 0.000 1.201 151 R HN 0.788 nan 8.270 nan 0.000 0.457 152 E N 2.844 122.829 120.200 -0.358 0.000 2.283 152 E HA 0.265 4.608 4.350 -0.011 0.000 0.278 152 E C -1.218 175.027 176.600 -0.592 0.000 1.027 152 E CA -0.142 56.020 56.400 -0.396 0.000 0.843 152 E CB 1.060 30.484 29.700 -0.459 0.000 1.062 152 E HN 0.294 nan 8.360 nan 0.000 0.401 153 F N 1.804 121.742 119.950 -0.020 0.000 2.561 153 F HA 0.234 4.755 4.527 -0.011 0.000 0.313 153 F C 0.143 175.954 175.800 0.019 0.000 1.126 153 F CA -1.070 56.883 58.000 -0.079 0.000 0.918 153 F CB 1.449 40.288 39.000 -0.269 0.000 1.199 153 F HN 0.362 nan 8.300 nan 0.000 0.444 154 N N 2.068 120.838 118.700 0.118 0.000 2.727 154 N HA -0.215 4.519 4.740 -0.011 0.000 0.249 154 N C 1.083 176.620 175.510 0.045 0.000 1.048 154 N CA 1.176 54.273 53.050 0.079 0.000 0.714 154 N CB -1.110 37.442 38.487 0.109 0.000 0.959 154 N HN 1.219 nan 8.380 nan 0.000 0.544 155 G N -1.042 107.739 108.800 -0.032 0.000 2.189 155 G HA2 -0.350 3.603 3.960 -0.011 0.000 0.267 155 G HA3 -0.350 3.603 3.960 -0.011 0.000 0.267 155 G C -0.058 174.763 174.900 -0.131 0.000 0.975 155 G CA 1.084 46.133 45.100 -0.083 0.000 0.644 155 G HN 0.620 nan 8.290 nan 0.000 0.537 156 Q N -0.249 119.497 119.800 -0.089 0.000 2.387 156 Q HA 0.595 4.929 4.340 -0.011 0.000 0.273 156 Q C -0.554 175.171 176.000 -0.458 0.000 1.089 156 Q CA -0.944 54.719 55.803 -0.233 0.000 0.824 156 Q CB 1.588 30.217 28.738 -0.181 0.000 1.367 156 Q HN 0.564 nan 8.270 nan 0.000 0.443 157 H N 1.105 119.747 119.070 -0.714 0.000 2.489 157 H HA 0.421 4.970 4.556 -0.011 0.000 0.322 157 H C -0.992 173.819 175.328 -0.861 0.000 1.091 157 H CA -0.051 55.538 56.048 -0.764 0.000 1.291 157 H CB 0.628 29.556 29.762 -1.389 0.000 1.436 157 H HN 0.410 nan 8.280 nan 0.000 0.480 158 F N 2.139 122.094 119.950 0.008 0.000 2.576 158 F HA 0.326 4.847 4.527 -0.011 0.000 0.313 158 F C 0.478 176.463 175.800 0.308 0.000 1.078 158 F CA -1.137 56.969 58.000 0.177 0.000 0.921 158 F CB 1.616 40.778 39.000 0.269 0.000 1.232 158 F HN 0.357 nan 8.300 nan 0.000 0.459 159 I N 1.198 122.030 120.570 0.436 0.000 2.428 159 I HA 0.568 4.731 4.170 -0.011 0.000 0.296 159 I C -0.890 175.296 176.117 0.115 0.000 0.985 159 I CA -0.975 60.497 61.300 0.287 0.000 1.260 159 I CB 1.607 39.709 38.000 0.169 0.000 1.389 159 I HN 0.474 nan 8.210 nan 0.000 0.484 160 L N 5.545 126.720 121.223 -0.080 0.000 2.313 160 L HA 0.402 4.735 4.340 -0.011 0.000 0.282 160 L C -0.245 176.360 176.870 -0.442 0.000 1.092 160 L CA 0.650 55.156 54.840 -0.556 0.000 0.831 160 L CB 0.156 41.937 42.059 -0.464 0.000 1.159 160 L HN 0.601 nan 8.230 nan 0.000 0.442 161 E N 4.331 124.113 120.200 -0.697 0.000 2.227 161 E HA 0.426 4.769 4.350 -0.011 0.000 0.268 161 E C -0.994 175.293 176.600 -0.520 0.000 0.907 161 E CA -0.585 55.476 56.400 -0.566 0.000 0.786 161 E CB 1.923 31.226 29.700 -0.662 0.000 1.191 161 E HN 0.609 nan 8.360 nan 0.000 0.411 162 E N 0.397 120.461 120.200 -0.228 0.000 2.222 162 E HA 0.580 4.923 4.350 -0.011 0.000 0.267 162 E C -0.566 176.053 176.600 0.031 0.000 0.963 162 E CA -0.946 55.393 56.400 -0.101 0.000 0.837 162 E CB 1.777 31.436 29.700 -0.069 0.000 1.183 162 E HN 0.531 nan 8.360 nan 0.000 0.403 163 A N 2.113 124.981 122.820 0.080 0.000 2.466 163 A HA 0.225 4.538 4.320 -0.011 0.000 0.238 163 A C -0.165 177.463 177.584 0.073 0.000 1.074 163 A CA 0.221 52.326 52.037 0.114 0.000 0.774 163 A CB 0.046 19.099 19.000 0.088 0.000 1.015 163 A HN 0.529 nan 8.150 nan 0.000 0.498 164 I N 1.668 122.284 120.570 0.077 0.000 2.406 164 I HA 0.403 4.566 4.170 -0.011 0.000 0.290 164 I C 0.343 176.490 176.117 0.050 0.000 0.999 164 I CA -0.199 61.135 61.300 0.057 0.000 1.124 164 I CB 1.478 39.515 38.000 0.061 0.000 1.289 164 I HN 0.679 nan 8.210 nan 0.000 0.441 165 R N 3.477 124.002 120.500 0.042 0.000 2.750 165 R HA 0.689 5.022 4.340 -0.011 0.000 0.281 165 R C -0.388 175.936 176.300 0.040 0.000 0.972 165 R CA -0.818 55.305 56.100 0.038 0.000 0.912 165 R CB 2.489 32.808 30.300 0.032 0.000 1.187 165 R HN 0.771 nan 8.270 nan 0.000 0.464 166 G N -0.178 108.647 108.800 0.042 0.000 2.537 166 G HA2 0.167 4.120 3.960 -0.011 0.000 0.323 166 G HA3 0.167 4.120 3.960 -0.011 0.000 0.323 166 G C -0.105 174.816 174.900 0.035 0.000 1.207 166 G CA -0.430 44.704 45.100 0.056 0.000 0.976 166 G HN 0.511 nan 8.290 nan 0.000 0.487 167 D N -0.783 119.664 120.400 0.079 0.000 2.162 167 D HA 0.071 4.704 4.640 -0.011 0.000 0.203 167 D C -0.143 176.035 176.300 -0.203 0.000 0.967 167 D CA 1.298 55.310 54.000 0.020 0.000 0.840 167 D CB 0.231 41.165 40.800 0.224 0.000 0.972 167 D HN 0.167 nan 8.370 nan 0.000 0.482 168 F N -0.582 119.391 119.950 0.039 0.000 2.629 168 F HA 0.572 5.092 4.527 -0.011 0.000 0.316 168 F C -0.477 175.346 175.800 0.039 0.000 1.081 168 F CA -1.272 56.754 58.000 0.044 0.000 0.954 168 F CB 1.864 40.877 39.000 0.023 0.000 1.337 168 F HN -0.304 nan 8.300 nan 0.000 0.474 169 A N 1.916 124.868 122.820 0.220 0.000 2.393 169 A HA 0.861 5.174 4.320 -0.011 0.000 0.306 169 A C -1.768 175.902 177.584 0.143 0.000 1.050 169 A CA -0.623 51.499 52.037 0.142 0.000 0.724 169 A CB 1.186 20.238 19.000 0.087 0.000 1.248 169 A HN 0.710 nan 8.150 nan 0.000 0.424 170 L N 2.896 124.182 121.223 0.105 0.000 2.295 170 L HA 0.522 4.855 4.340 -0.011 0.000 0.281 170 L C -0.888 176.035 176.870 0.087 0.000 1.018 170 L CA -0.758 54.130 54.840 0.081 0.000 0.841 170 L CB 1.321 43.406 42.059 0.044 0.000 1.218 170 L HN 0.408 nan 8.230 nan 0.000 0.424 171 V N 2.879 122.856 119.914 0.106 0.000 2.459 171 V HA 0.389 4.502 4.120 -0.011 0.000 0.295 171 V C -0.005 176.197 176.094 0.181 0.000 1.029 171 V CA -0.760 61.629 62.300 0.148 0.000 0.874 171 V CB 2.144 34.070 31.823 0.171 0.000 0.985 171 V HN 0.549 nan 8.190 nan 0.000 0.438 172 K N 4.094 124.622 120.400 0.213 0.000 2.211 172 K HA 0.819 5.132 4.320 -0.011 0.000 0.275 172 K C -0.469 176.326 176.600 0.325 0.000 1.024 172 K CA 0.042 56.466 56.287 0.229 0.000 0.887 172 K CB 1.280 33.899 32.500 0.199 0.000 1.084 172 K HN 0.861 nan 8.250 nan 0.000 0.463 173 A N 3.403 126.357 122.820 0.224 0.000 2.486 173 A HA 0.519 4.832 4.320 -0.011 0.000 0.289 173 A C -0.488 177.167 177.584 0.117 0.000 1.176 173 A CA -0.766 51.349 52.037 0.129 0.000 0.757 173 A CB 0.183 19.057 19.000 -0.211 0.000 1.337 173 A HN 0.896 nan 8.150 nan 0.000 0.423 174 W N 0.681 121.885 121.300 -0.160 0.000 2.519 174 W HA 0.305 4.960 4.660 -0.008 0.000 0.313 174 W C 0.061 176.533 176.519 -0.078 0.000 1.156 174 W CA 1.154 58.429 57.345 -0.116 0.000 1.394 174 W CB -0.037 29.372 29.460 -0.085 0.000 1.154 174 W HN 0.544 nan 8.180 nan 0.000 0.498 175 K N -0.468 119.841 120.400 -0.153 0.000 2.435 175 K HA 0.645 4.958 4.320 -0.011 0.000 0.251 175 K C -1.258 175.352 176.600 0.016 0.000 0.954 175 K CA -0.756 55.431 56.287 -0.167 0.000 0.820 175 K CB 2.254 34.560 32.500 -0.323 0.000 1.292 175 K HN -0.143 nan 8.250 nan 0.000 0.436 176 A N 1.544 124.416 122.820 0.088 0.000 2.414 176 A HA 0.501 4.814 4.320 -0.011 0.000 0.306 176 A C -1.266 176.388 177.584 0.118 0.000 1.054 176 A CA -0.796 51.339 52.037 0.162 0.000 0.724 176 A CB 1.004 20.074 19.000 0.116 0.000 1.267 176 A HN 0.811 nan 8.150 nan 0.000 0.418 177 D N 0.437 120.905 120.400 0.113 0.000 2.466 177 D HA 0.189 4.823 4.640 -0.011 0.000 0.262 177 D C 0.652 177.000 176.300 0.081 0.000 1.177 177 D CA -0.370 53.554 54.000 -0.127 0.000 1.035 177 D CB 0.347 40.948 40.800 -0.332 0.000 1.105 177 D HN 0.460 nan 8.370 nan 0.000 0.551 178 Q N -0.916 118.860 119.800 -0.040 0.000 2.437 178 Q HA -0.015 4.319 4.340 -0.011 0.000 0.210 178 Q C 1.384 177.427 176.000 0.072 0.000 0.972 178 Q CA 1.073 56.820 55.803 -0.094 0.000 0.903 178 Q CB -0.073 28.534 28.738 -0.218 0.000 0.967 178 Q HN 0.623 nan 8.270 nan 0.000 0.486 179 A N -0.244 122.663 122.820 0.144 0.000 2.195 179 A HA 0.326 4.639 4.320 -0.011 0.000 0.210 179 A C 1.504 179.244 177.584 0.261 0.000 1.165 179 A CA 0.863 53.004 52.037 0.173 0.000 0.806 179 A CB 0.218 19.270 19.000 0.087 0.000 0.847 179 A HN 0.412 nan 8.150 nan 0.000 0.482 180 G N -0.723 108.266 108.800 0.315 0.000 2.163 180 G HA2 -0.191 3.762 3.960 -0.011 0.000 0.213 180 G HA3 -0.191 3.762 3.960 -0.011 0.000 0.213 180 G C -0.210 174.750 174.900 0.100 0.000 0.991 180 G CA -0.073 45.111 45.100 0.141 0.000 0.653 180 G HN 0.403 nan 8.290 nan 0.000 0.518 181 N N 0.121 118.915 118.700 0.157 0.000 2.518 181 N HA 0.484 5.217 4.740 -0.011 0.000 0.266 181 N C -0.077 175.513 175.510 0.133 0.000 1.196 181 N CA 0.284 53.423 53.050 0.148 0.000 0.947 181 N CB 1.998 40.630 38.487 0.243 0.000 1.098 181 N HN 0.162 nan 8.380 nan 0.000 0.450 182 V N 0.639 120.501 119.914 -0.088 0.000 2.823 182 V HA 0.566 4.680 4.120 -0.011 0.000 0.312 182 V C 0.074 175.785 176.094 -0.637 0.000 1.072 182 V CA -0.663 61.466 62.300 -0.286 0.000 0.937 182 V CB 2.219 33.883 31.823 -0.265 0.000 1.013 182 V HN 0.889 nan 8.190 nan 0.000 0.430 183 T N 0.244 114.330 114.554 -0.780 0.000 2.906 183 T HA 0.824 5.168 4.350 -0.011 0.000 0.295 183 T C -1.138 173.258 174.700 -0.508 0.000 1.075 183 T CA -0.559 61.062 62.100 -0.799 0.000 1.005 183 T CB 1.825 70.112 68.868 -0.970 0.000 1.136 183 T HN 0.172 nan 8.240 nan 0.000 0.498 184 F N 0.069 120.330 119.950 0.518 0.000 2.546 184 F HA 0.698 5.219 4.527 -0.010 0.000 0.320 184 F C 0.531 176.497 175.800 0.278 0.000 1.076 184 F CA -1.218 56.977 58.000 0.325 0.000 0.928 184 F CB 2.103 41.188 39.000 0.142 0.000 1.189 184 F HN 0.563 nan 8.300 nan 0.000 0.465 185 R N 2.752 123.348 120.500 0.160 0.000 2.338 185 R HA 0.418 4.751 4.340 -0.011 0.000 0.317 185 R C 0.030 176.037 176.300 -0.488 0.000 0.968 185 R CA -0.269 55.628 56.100 -0.339 0.000 0.849 185 R CB 0.701 30.378 30.300 -1.038 0.000 1.128 185 R HN 0.811 nan 8.270 nan 0.000 0.448 186 K N 0.623 120.554 120.400 -0.782 0.000 1.931 186 K HA -0.301 4.012 4.320 -0.011 0.000 0.126 186 K C 0.735 176.624 176.600 -1.184 0.000 1.372 186 K CA 1.910 57.233 56.287 -1.605 0.000 0.483 186 K CB -1.410 30.509 32.500 -0.969 0.000 0.562 186 K HN 0.765 nan 8.250 nan 0.000 0.923 187 S N 0.453 115.728 115.700 -0.709 0.000 2.593 187 S HA 0.225 4.689 4.470 -0.011 0.000 0.217 187 S C 1.485 175.963 174.600 -0.204 0.000 0.966 187 S CA 0.607 58.613 58.200 -0.323 0.000 0.914 187 S CB 0.449 63.553 63.200 -0.160 0.000 0.776 187 S HN 0.594 nan 8.310 nan 0.000 0.523 188 A N 1.689 124.394 122.820 -0.192 0.000 2.239 188 A HA 0.153 4.466 4.320 -0.011 0.000 0.209 188 A C 2.140 179.703 177.584 -0.035 0.000 1.171 188 A CA 0.611 52.613 52.037 -0.059 0.000 0.768 188 A CB -0.580 18.394 19.000 -0.043 0.000 0.790 188 A HN 0.605 nan 8.150 nan 0.000 0.478 189 R N 0.838 121.259 120.500 -0.131 0.000 2.061 189 R HA -0.213 4.121 4.340 -0.011 0.000 0.230 189 R C 1.744 177.834 176.300 -0.349 0.000 1.140 189 R CA 1.869 57.781 56.100 -0.313 0.000 0.940 189 R CB -0.516 29.603 30.300 -0.302 0.000 0.839 189 R HN 0.699 nan 8.270 nan 0.000 0.429 190 N N -0.643 117.914 118.700 -0.238 0.000 1.109 190 N HA -0.355 4.378 4.740 -0.011 0.000 0.142 190 N C 0.914 176.293 175.510 -0.219 0.000 0.434 190 N CA 2.675 55.627 53.050 -0.165 0.000 0.976 190 N CB -1.499 37.042 38.487 0.090 0.000 1.494 190 N HN 0.244 nan 8.380 nan 0.000 0.474 191 F N 0.070 119.982 119.950 -0.063 0.000 2.710 191 F HA 0.249 4.769 4.527 -0.011 0.000 0.298 191 F C 2.163 177.884 175.800 -0.131 0.000 1.137 191 F CA 0.160 58.123 58.000 -0.062 0.000 1.444 191 F CB -0.299 38.708 39.000 0.012 0.000 1.111 191 F HN 0.266 nan 8.300 nan 0.000 0.580 192 N N 0.644 119.310 118.700 -0.057 0.000 2.104 192 N HA -0.196 4.537 4.740 -0.011 0.000 0.190 192 N C 2.101 177.453 175.510 -0.263 0.000 1.024 192 N CA 1.166 54.149 53.050 -0.113 0.000 0.853 192 N CB -0.483 37.943 38.487 -0.103 0.000 1.008 192 N HN 0.340 nan 8.380 nan 0.000 0.424 193 L N 2.040 122.901 121.223 -0.604 0.000 1.976 193 L HA -0.066 4.267 4.340 -0.011 0.000 0.209 193 L C -0.740 175.991 176.870 -0.232 0.000 1.071 193 L CA 1.607 56.161 54.840 -0.477 0.000 0.746 193 L CB -1.176 40.558 42.059 -0.541 0.000 0.890 193 L HN 0.106 nan 8.230 nan 0.000 0.432 194 P HA -0.182 nan 4.420 nan 0.000 0.219 194 P C 1.760 178.995 177.300 -0.107 0.000 1.150 194 P CA 1.699 64.698 63.100 -0.169 0.000 0.814 194 P CB -0.102 31.506 31.700 -0.154 0.000 0.787 195 M N -1.003 118.576 119.600 -0.036 0.000 2.279 195 M HA -0.115 4.358 4.480 -0.011 0.000 0.264 195 M C 2.331 178.623 176.300 -0.014 0.000 1.062 195 M CA 1.195 56.504 55.300 0.014 0.000 1.099 195 M CB -0.999 31.642 32.600 0.069 0.000 1.394 195 M HN 0.008 nan 8.290 nan 0.000 0.426 196 C N 0.939 120.214 119.300 -0.041 0.000 2.422 196 C HA -0.106 4.348 4.460 -0.011 0.000 0.286 196 C C 2.192 177.105 174.990 -0.128 0.000 1.412 196 C CA 1.101 60.093 59.018 -0.044 0.000 1.786 196 C CB -0.946 26.793 27.740 -0.001 0.000 1.835 196 C HN 0.438 nan 8.230 nan 0.000 0.533 197 K N -0.483 119.780 120.400 -0.228 0.000 2.355 197 K HA 0.239 4.552 4.320 -0.011 0.000 0.198 197 K C 1.203 177.778 176.600 -0.043 0.000 1.039 197 K CA 0.571 56.690 56.287 -0.280 0.000 1.075 197 K CB 0.302 32.455 32.500 -0.578 0.000 0.870 197 K HN 0.289 nan 8.250 nan 0.000 0.540 198 A N 1.066 123.872 122.820 -0.023 0.000 2.500 198 A HA 0.538 4.851 4.320 -0.011 0.000 0.267 198 A C 0.234 177.841 177.584 0.039 0.000 1.290 198 A CA -0.236 51.811 52.037 0.016 0.000 0.928 198 A CB 0.316 19.322 19.000 0.009 0.000 1.066 198 A HN 0.176 nan 8.150 nan 0.000 0.516 199 A N -0.794 122.058 122.820 0.053 0.000 2.423 199 A HA 0.646 4.959 4.320 -0.011 0.000 0.304 199 A C 0.604 178.213 177.584 0.043 0.000 1.104 199 A CA -0.018 52.040 52.037 0.035 0.000 0.757 199 A CB 0.964 19.984 19.000 0.034 0.000 1.313 199 A HN 0.094 nan 8.150 nan 0.000 0.423 200 E N 0.563 120.727 120.200 -0.060 0.000 2.077 200 E HA -0.052 4.291 4.350 -0.011 0.000 0.193 200 E C 0.244 176.757 176.600 -0.145 0.000 0.989 200 E CA 2.207 58.538 56.400 -0.116 0.000 0.800 200 E CB 0.060 29.643 29.700 -0.195 0.000 0.746 200 E HN 0.573 nan 8.360 nan 0.000 0.452 201 T N 0.729 115.126 114.554 -0.262 0.000 2.840 201 T HA 0.387 4.730 4.350 -0.011 0.000 0.287 201 T C -0.924 173.823 174.700 0.078 0.000 0.991 201 T CA -0.386 61.655 62.100 -0.098 0.000 0.964 201 T CB 1.427 69.954 68.868 -0.569 0.000 0.954 201 T HN 0.177 nan 8.240 nan 0.000 0.438 202 T N 0.432 115.142 114.554 0.259 0.000 2.795 202 T HA 0.698 5.041 4.350 -0.011 0.000 0.282 202 T C -0.265 174.476 174.700 0.068 0.000 0.980 202 T CA -0.723 61.407 62.100 0.049 0.000 1.012 202 T CB 0.902 69.675 68.868 -0.159 0.000 0.936 202 T HN 0.282 nan 8.240 nan 0.000 0.457 203 V N 3.858 123.828 119.914 0.094 0.000 2.409 203 V HA 0.551 4.664 4.120 -0.011 0.000 0.291 203 V C -0.230 175.894 176.094 0.049 0.000 1.020 203 V CA -0.819 61.517 62.300 0.059 0.000 0.848 203 V CB 1.548 33.408 31.823 0.061 0.000 0.990 203 V HN 0.894 nan 8.190 nan 0.000 0.430 204 V N 4.956 124.887 119.914 0.029 0.000 2.555 204 V HA 0.532 4.645 4.120 -0.011 0.000 0.302 204 V C -0.143 175.989 176.094 0.064 0.000 1.038 204 V CA -0.654 61.680 62.300 0.056 0.000 0.887 204 V CB 2.058 33.901 31.823 0.034 0.000 0.991 204 V HN 1.062 nan 8.190 nan 0.000 0.434 205 E N 4.025 124.292 120.200 0.111 0.000 2.183 205 E HA 0.775 5.118 4.350 -0.011 0.000 0.271 205 E C -0.977 175.735 176.600 0.187 0.000 0.919 205 E CA -0.776 55.717 56.400 0.155 0.000 0.781 205 E CB 2.321 32.132 29.700 0.184 0.000 1.140 205 E HN 0.492 nan 8.360 nan 0.000 0.402 206 V N -0.254 119.776 119.914 0.194 0.000 3.001 206 V HA 0.367 4.480 4.120 -0.011 0.000 0.314 206 V C 0.468 176.675 176.094 0.189 0.000 1.099 206 V CA -0.841 61.546 62.300 0.145 0.000 0.989 206 V CB 1.730 33.603 31.823 0.083 0.000 1.040 206 V HN 0.861 nan 8.190 nan 0.000 0.434 207 E N 0.633 120.870 120.200 0.060 0.000 2.285 207 E HA 0.100 4.443 4.350 -0.011 0.000 0.194 207 E C 0.434 177.116 176.600 0.137 0.000 0.997 207 E CA 1.077 57.507 56.400 0.051 0.000 0.845 207 E CB 0.453 30.112 29.700 -0.069 0.000 0.782 207 E HN 0.844 nan 8.360 nan 0.000 0.491 208 E N 0.293 120.542 120.200 0.082 0.000 2.352 208 E HA 0.305 4.648 4.350 -0.011 0.000 0.280 208 E C -1.548 175.059 176.600 0.012 0.000 0.930 208 E CA -0.468 55.958 56.400 0.042 0.000 0.765 208 E CB 1.366 31.064 29.700 -0.003 0.000 1.219 208 E HN -0.080 nan 8.360 nan 0.000 0.434 209 I N 4.351 124.936 120.570 0.024 0.000 2.336 209 I HA 0.373 4.536 4.170 -0.011 0.000 0.292 209 I C -0.053 176.019 176.117 -0.075 0.000 0.991 209 I CA -0.844 60.466 61.300 0.017 0.000 1.227 209 I CB 1.476 39.524 38.000 0.080 0.000 1.366 209 I HN 0.425 nan 8.210 nan 0.000 0.466 210 V N 1.842 121.662 119.914 -0.158 0.000 3.103 210 V HA 0.572 4.685 4.120 -0.011 0.000 0.318 210 V C -0.359 175.579 176.094 -0.259 0.000 1.114 210 V CA -1.021 61.136 62.300 -0.240 0.000 1.020 210 V CB 1.664 33.262 31.823 -0.375 0.000 1.085 210 V HN 0.455 nan 8.190 nan 0.000 0.446 211 D N 0.993 121.248 120.400 -0.241 0.000 2.382 211 D HA 0.332 4.965 4.640 -0.011 0.000 0.240 211 D C 0.379 176.528 176.300 -0.251 0.000 1.146 211 D CA 0.276 54.151 54.000 -0.209 0.000 0.897 211 D CB 0.820 41.520 40.800 -0.165 0.000 1.197 211 D HN 0.568 nan 8.370 nan 0.000 0.432 212 I N 0.703 121.163 120.570 -0.183 0.000 2.815 212 I HA 0.058 4.221 4.170 -0.011 0.000 0.291 212 I C 1.712 177.734 176.117 -0.160 0.000 1.209 212 I CA 0.919 62.125 61.300 -0.156 0.000 1.431 212 I CB 0.325 38.270 38.000 -0.092 0.000 1.351 212 I HN 0.712 nan 8.210 nan 0.000 0.585 213 G N 3.357 112.065 108.800 -0.155 0.000 2.194 213 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.236 213 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.236 213 G C 0.931 175.732 174.900 -0.165 0.000 0.987 213 G CA 0.393 45.421 45.100 -0.120 0.000 0.635 213 G HN 0.576 nan 8.290 nan 0.000 0.520 214 S N -0.252 115.252 115.700 -0.327 0.000 2.436 214 S HA 0.336 4.799 4.470 -0.011 0.000 0.228 214 S C 0.597 175.053 174.600 -0.240 0.000 1.014 214 S CA 0.557 58.538 58.200 -0.365 0.000 0.950 214 S CB -0.041 62.791 63.200 -0.613 0.000 0.784 214 S HN 0.369 nan 8.310 nan 0.000 0.504 215 F N 1.598 121.488 119.950 -0.100 0.000 2.422 215 F HA 0.649 5.170 4.527 -0.010 0.000 0.333 215 F C 0.576 176.338 175.800 -0.064 0.000 1.095 215 F CA -2.367 55.571 58.000 -0.103 0.000 1.038 215 F CB 0.293 39.216 39.000 -0.129 0.000 1.156 215 F HN -0.081 nan 8.300 nan 0.000 0.483 216 A N 4.567 127.483 122.820 0.159 0.000 2.477 216 A HA 0.349 4.662 4.320 -0.011 0.000 0.246 216 A C -1.626 176.010 177.584 0.086 0.000 1.078 216 A CA -1.000 51.089 52.037 0.087 0.000 0.770 216 A CB -0.128 18.910 19.000 0.063 0.000 1.011 216 A HN 0.600 nan 8.150 nan 0.000 0.494 217 P HA -0.158 nan 4.420 nan 0.000 0.216 217 P C 0.754 178.079 177.300 0.042 0.000 1.150 217 P CA 1.462 64.596 63.100 0.055 0.000 0.843 217 P CB 0.191 31.915 31.700 0.039 0.000 0.787 218 E N -0.732 119.492 120.200 0.039 0.000 2.268 218 E HA -0.098 4.245 4.350 -0.011 0.000 0.195 218 E C 0.669 177.296 176.600 0.045 0.000 0.995 218 E CA 0.885 57.308 56.400 0.039 0.000 0.836 218 E CB -0.537 29.186 29.700 0.037 0.000 0.763 218 E HN 0.319 nan 8.360 nan 0.000 0.491 219 D N -0.119 120.297 120.400 0.027 0.000 2.525 219 D HA 0.137 4.771 4.640 -0.011 0.000 0.229 219 D C -0.265 175.921 176.300 -0.191 0.000 1.202 219 D CA -0.043 53.959 54.000 0.003 0.000 0.828 219 D CB 0.281 41.097 40.800 0.026 0.000 1.008 219 D HN 0.170 nan 8.370 nan 0.000 0.493 220 I N 0.836 121.315 120.570 -0.152 0.000 2.337 220 I HA 0.071 4.234 4.170 -0.011 0.000 0.291 220 I C 1.535 177.592 176.117 -0.099 0.000 1.046 220 I CA -0.305 60.812 61.300 -0.306 0.000 1.324 220 I CB 0.889 38.824 38.000 -0.108 0.000 1.409 220 I HN -0.000 nan 8.210 nan 0.000 0.494 221 H N 5.954 124.952 119.070 -0.120 0.000 2.363 221 H HA 0.127 4.677 4.556 -0.010 0.000 0.301 221 H C 0.066 175.485 175.328 0.152 0.000 1.074 221 H CA 0.532 56.623 56.048 0.072 0.000 1.354 221 H CB 0.496 30.393 29.762 0.224 0.000 1.397 221 H HN 0.312 nan 8.280 nan 0.000 0.516 222 I N 1.507 122.202 120.570 0.208 0.000 2.476 222 I HA 0.229 4.392 4.170 -0.011 0.000 0.281 222 I C -2.541 173.681 176.117 0.176 0.000 1.040 222 I CA -2.855 58.595 61.300 0.250 0.000 1.094 222 I CB 1.729 39.903 38.000 0.290 0.000 1.219 222 I HN -0.185 nan 8.210 nan 0.000 0.450 223 P HA 0.099 nan 4.420 nan 0.000 0.269 223 P C 0.805 178.153 177.300 0.081 0.000 1.209 223 P CA -0.245 62.919 63.100 0.107 0.000 0.776 223 P CB 0.565 32.297 31.700 0.053 0.000 0.876 224 K N 3.195 123.621 120.400 0.043 0.000 2.286 224 K HA -0.189 4.124 4.320 -0.011 0.000 0.203 224 K C 1.648 178.244 176.600 -0.008 0.000 1.045 224 K CA 1.555 57.862 56.287 0.033 0.000 0.935 224 K CB -0.932 31.599 32.500 0.052 0.000 0.737 224 K HN 0.356 nan 8.250 nan 0.000 0.460 225 I N 0.545 121.057 120.570 -0.097 0.000 2.423 225 I HA -0.265 3.898 4.170 -0.011 0.000 0.254 225 I C 1.112 177.128 176.117 -0.167 0.000 1.151 225 I CA 1.228 62.426 61.300 -0.171 0.000 1.421 225 I CB 0.069 37.867 38.000 -0.336 0.000 1.079 225 I HN 0.123 nan 8.210 nan 0.000 0.431 226 Y N -0.297 119.989 120.300 -0.022 0.000 2.482 226 Y HA 0.215 4.759 4.550 -0.010 0.000 0.270 226 Y C 0.645 176.318 175.900 -0.379 0.000 1.152 226 Y CA -0.124 57.895 58.100 -0.135 0.000 1.292 226 Y CB -0.019 38.407 38.460 -0.057 0.000 1.070 226 Y HN -0.174 nan 8.280 nan 0.000 0.528 227 V N 0.841 120.688 119.914 -0.112 0.000 2.304 227 V HA 0.116 4.230 4.120 -0.011 0.000 0.269 227 V C 0.200 176.220 176.094 -0.123 0.000 1.036 227 V CA -0.417 61.790 62.300 -0.155 0.000 0.840 227 V CB 0.413 32.204 31.823 -0.055 0.000 1.036 227 V HN 0.432 nan 8.190 nan 0.000 0.466 228 H N 3.161 122.254 119.070 0.038 0.000 2.415 228 H HA 0.268 4.816 4.556 -0.012 0.000 0.297 228 H C 0.697 176.055 175.328 0.049 0.000 1.048 228 H CA 0.411 56.480 56.048 0.035 0.000 1.365 228 H CB 0.413 30.194 29.762 0.031 0.000 1.421 228 H HN 0.412 nan 8.280 nan 0.000 0.533 229 R N 1.069 121.647 120.500 0.130 0.000 2.628 229 R HA 0.398 4.731 4.340 -0.011 0.000 0.288 229 R C -1.768 174.534 176.300 0.004 0.000 0.980 229 R CA -0.811 55.373 56.100 0.139 0.000 0.891 229 R CB 2.903 33.245 30.300 0.069 0.000 1.188 229 R HN 0.006 nan 8.270 nan 0.000 0.450 230 L N 3.473 124.682 121.223 -0.024 0.000 2.410 230 L HA 0.620 4.953 4.340 -0.011 0.000 0.270 230 L C -1.508 175.386 176.870 0.039 0.000 0.983 230 L CA -0.749 54.011 54.840 -0.134 0.000 0.822 230 L CB 2.042 43.782 42.059 -0.531 0.000 1.285 230 L HN 0.509 nan 8.230 nan 0.000 0.409 231 V N 5.167 125.129 119.914 0.080 0.000 2.925 231 V HA 0.476 4.589 4.120 -0.011 0.000 0.311 231 V C -0.670 175.517 176.094 0.155 0.000 1.104 231 V CA -0.875 61.515 62.300 0.150 0.000 0.954 231 V CB 2.460 34.350 31.823 0.112 0.000 1.022 231 V HN 0.898 nan 8.190 nan 0.000 0.427 232 K N 4.546 125.052 120.400 0.177 0.000 2.285 232 K HA 0.547 4.860 4.320 -0.011 0.000 0.286 232 K C 0.366 177.074 176.600 0.181 0.000 1.072 232 K CA 0.103 56.505 56.287 0.191 0.000 0.913 232 K CB 0.701 33.304 32.500 0.172 0.000 1.067 232 K HN 1.001 nan 8.250 nan 0.000 0.479 233 G N 3.086 112.044 108.800 0.264 0.000 2.265 233 G HA2 -0.119 3.835 3.960 -0.011 0.000 0.240 233 G HA3 -0.119 3.835 3.960 -0.011 0.000 0.240 233 G C 0.498 175.358 174.900 -0.066 0.000 1.270 233 G CA -0.176 44.964 45.100 0.067 0.000 0.901 233 G HN 0.980 nan 8.290 nan 0.000 0.507 234 E N 1.526 121.645 120.200 -0.135 0.000 2.107 234 E HA -0.045 4.298 4.350 -0.011 0.000 0.191 234 E C 0.935 177.448 176.600 -0.145 0.000 0.982 234 E CA 0.753 57.102 56.400 -0.085 0.000 0.809 234 E CB 0.091 29.759 29.700 -0.053 0.000 0.756 234 E HN 0.464 nan 8.360 nan 0.000 0.459 235 K N -0.418 119.785 120.400 -0.329 0.000 2.468 235 K HA 0.223 4.536 4.320 -0.011 0.000 0.252 235 K C -2.070 174.207 176.600 -0.537 0.000 0.932 235 K CA -0.692 55.434 56.287 -0.268 0.000 0.794 235 K CB 1.304 33.734 32.500 -0.115 0.000 1.241 235 K HN -0.095 nan 8.250 nan 0.000 0.428 236 Y N 2.306 122.663 120.300 0.094 0.000 2.363 236 Y HA 0.215 4.758 4.550 -0.012 0.000 0.325 236 Y C 0.425 176.387 175.900 0.105 0.000 0.984 236 Y CA -0.659 57.508 58.100 0.111 0.000 1.248 236 Y CB 2.072 40.592 38.460 0.099 0.000 1.116 236 Y HN 0.719 nan 8.280 nan 0.000 0.470 237 E N 1.928 122.279 120.200 0.252 0.000 2.358 237 E HA -0.042 4.302 4.350 -0.011 0.000 0.195 237 E C 0.086 176.746 176.600 0.100 0.000 1.010 237 E CA 0.232 56.717 56.400 0.142 0.000 0.856 237 E CB 0.108 29.862 29.700 0.090 0.000 0.795 237 E HN 0.542 nan 8.360 nan 0.000 0.504 238 K N 1.281 121.782 120.400 0.168 0.000 3.077 238 K HA -0.207 4.106 4.320 -0.011 0.000 0.264 238 K C -0.625 175.991 176.600 0.027 0.000 1.008 238 K CA 0.279 56.625 56.287 0.098 0.000 0.740 238 K CB -1.156 31.382 32.500 0.064 0.000 1.273 238 K HN 0.176 nan 8.250 nan 0.000 0.477 239 R N 0.405 120.898 120.500 -0.012 0.000 2.537 239 R HA 0.243 4.576 4.340 -0.011 0.000 0.280 239 R C 0.533 176.810 176.300 -0.038 0.000 1.058 239 R CA 0.167 56.186 56.100 -0.134 0.000 1.057 239 R CB 0.451 30.504 30.300 -0.412 0.000 0.973 239 R HN 0.202 nan 8.270 nan 0.000 0.438 240 I N 1.990 122.530 120.570 -0.051 0.000 2.382 240 I HA 0.048 4.211 4.170 -0.011 0.000 0.286 240 I C 1.382 177.486 176.117 -0.022 0.000 1.002 240 I CA -0.180 61.111 61.300 -0.015 0.000 1.135 240 I CB 1.860 39.851 38.000 -0.015 0.000 1.288 240 I HN 0.732 nan 8.210 nan 0.000 0.448 241 E N 6.006 126.209 120.200 0.005 0.000 2.047 241 E HA 0.003 4.346 4.350 -0.011 0.000 0.191 241 E C 0.213 176.813 176.600 -0.000 0.000 0.987 241 E CA 1.067 57.471 56.400 0.007 0.000 0.799 241 E CB 0.488 30.206 29.700 0.031 0.000 0.752 241 E HN 0.481 nan 8.360 nan 0.000 0.449 242 R N 0.722 121.224 120.500 0.004 0.000 2.500 242 R HA 0.269 4.602 4.340 -0.011 0.000 0.299 242 R C -1.509 174.775 176.300 -0.027 0.000 1.038 242 R CA -0.714 55.379 56.100 -0.011 0.000 0.903 242 R CB 1.603 31.902 30.300 -0.001 0.000 1.177 242 R HN 0.037 nan 8.270 nan 0.000 0.455 243 L N 2.584 123.781 121.223 -0.044 0.000 2.283 243 L HA 0.310 4.643 4.340 -0.011 0.000 0.287 243 L C -0.778 176.027 176.870 -0.109 0.000 1.073 243 L CA 0.405 55.211 54.840 -0.056 0.000 0.822 243 L CB 1.151 43.181 42.059 -0.047 0.000 1.186 243 L HN 0.489 nan 8.230 nan 0.000 0.436 244 S N 4.378 119.986 115.700 -0.153 0.000 2.596 244 S HA 0.688 5.151 4.470 -0.011 0.000 0.318 244 S C -0.519 173.928 174.600 -0.255 0.000 1.097 244 S CA -0.648 57.340 58.200 -0.354 0.000 1.080 244 S CB 1.505 64.301 63.200 -0.674 0.000 0.991 244 S HN 0.352 nan 8.310 nan 0.000 0.471 245 V N 3.092 122.889 119.914 -0.194 0.000 2.769 245 V HA 0.517 4.630 4.120 -0.011 0.000 0.312 245 V C 0.652 176.747 176.094 0.001 0.000 1.058 245 V CA -1.157 61.112 62.300 -0.051 0.000 0.952 245 V CB 1.896 33.698 31.823 -0.034 0.000 1.019 245 V HN 0.829 nan 8.190 nan 0.000 0.445 261 N N -0.461 118.219 118.700 -0.032 0.000 2.216 261 N HA -0.145 4.588 4.740 -0.011 0.000 0.183 261 N C 1.891 177.328 175.510 -0.122 0.000 1.017 261 N CA 1.317 54.332 53.050 -0.059 0.000 0.861 261 N CB 0.281 38.742 38.487 -0.045 0.000 0.986 261 N HN 0.319 nan 8.380 nan 0.000 0.428 262 V N 1.613 121.451 119.914 -0.126 0.000 2.287 262 V HA -0.230 3.883 4.120 -0.011 0.000 0.248 262 V C 2.524 178.529 176.094 -0.148 0.000 1.053 262 V CA 1.955 64.149 62.300 -0.176 0.000 1.027 262 V CB -0.571 31.177 31.823 -0.125 0.000 0.646 262 V HN 0.287 nan 8.190 nan 0.000 0.447 263 R N -0.171 120.277 120.500 -0.086 0.000 2.096 263 R HA -0.194 4.139 4.340 -0.011 0.000 0.235 263 R C 2.461 178.722 176.300 -0.065 0.000 1.127 263 R CA 2.087 58.153 56.100 -0.057 0.000 0.968 263 R CB -0.479 29.808 30.300 -0.020 0.000 0.861 263 R HN 0.796 nan 8.270 nan 0.000 0.440 264 E N -0.011 120.148 120.200 -0.068 0.000 2.110 264 E HA -0.227 4.116 4.350 -0.011 0.000 0.193 264 E C 1.974 178.493 176.600 -0.135 0.000 0.988 264 E CA 1.008 57.366 56.400 -0.070 0.000 0.804 264 E CB 0.099 29.775 29.700 -0.039 0.000 0.745 264 E HN 0.266 nan 8.360 nan 0.000 0.458 265 R N 0.032 120.420 120.500 -0.187 0.000 2.092 265 R HA -0.038 4.295 4.340 -0.011 0.000 0.231 265 R C 2.396 178.576 176.300 -0.201 0.000 1.119 265 R CA 1.269 57.215 56.100 -0.258 0.000 0.970 265 R CB -0.085 29.902 30.300 -0.522 0.000 0.864 265 R HN 0.266 nan 8.270 nan 0.000 0.440 266 I N 0.168 120.638 120.570 -0.167 0.000 2.252 266 I HA -0.274 3.889 4.170 -0.011 0.000 0.245 266 I C 2.030 178.091 176.117 -0.094 0.000 1.102 266 I CA 1.253 62.485 61.300 -0.113 0.000 1.385 266 I CB -0.223 37.728 38.000 -0.081 0.000 1.064 266 I HN 0.150 nan 8.210 nan 0.000 0.414 267 I N 0.780 121.295 120.570 -0.090 0.000 2.163 267 I HA -0.308 3.855 4.170 -0.011 0.000 0.243 267 I C 2.462 178.468 176.117 -0.186 0.000 1.085 267 I CA 1.612 62.867 61.300 -0.076 0.000 1.347 267 I CB -0.364 37.618 38.000 -0.029 0.000 1.044 267 I HN 0.151 nan 8.210 nan 0.000 0.408 268 K N 0.042 120.275 120.400 -0.278 0.000 2.211 268 K HA -0.179 4.134 4.320 -0.011 0.000 0.203 268 K C 2.206 178.704 176.600 -0.170 0.000 1.050 268 K CA 0.847 56.928 56.287 -0.343 0.000 0.945 268 K CB -0.017 32.299 32.500 -0.307 0.000 0.732 268 K HN 0.053 nan 8.250 nan 0.000 0.451 269 R N 0.896 121.330 120.500 -0.110 0.000 2.140 269 R HA 0.098 4.431 4.340 -0.011 0.000 0.213 269 R C 1.801 178.049 176.300 -0.087 0.000 1.059 269 R CA 1.305 57.366 56.100 -0.066 0.000 1.000 269 R CB -0.469 29.808 30.300 -0.038 0.000 0.910 269 R HN 0.086 nan 8.270 nan 0.000 0.455 270 A N 0.685 123.447 122.820 -0.096 0.000 1.933 270 A HA -0.018 4.295 4.320 -0.011 0.000 0.218 270 A C 2.312 179.787 177.584 -0.183 0.000 1.175 270 A CA 1.634 53.592 52.037 -0.131 0.000 0.628 270 A CB -1.004 17.948 19.000 -0.081 0.000 0.814 270 A HN 0.451 nan 8.150 nan 0.000 0.444 271 A N -0.421 122.377 122.820 -0.036 0.000 2.076 271 A HA -0.008 4.305 4.320 -0.011 0.000 0.220 271 A C 1.930 179.572 177.584 0.097 0.000 1.160 271 A CA 1.325 53.462 52.037 0.168 0.000 0.653 271 A CB -0.529 18.585 19.000 0.190 0.000 0.801 271 A HN 0.495 nan 8.150 nan 0.000 0.455 272 L N -0.555 120.647 121.223 -0.035 0.000 2.554 272 L HA -0.012 4.321 4.340 -0.011 0.000 0.226 272 L C 1.767 178.579 176.870 -0.096 0.000 1.137 272 L CA 0.217 55.041 54.840 -0.026 0.000 0.863 272 L CB -0.248 41.796 42.059 -0.025 0.000 0.985 272 L HN 0.288 nan 8.230 nan 0.000 0.451 273 E N 0.193 120.236 120.200 -0.262 0.000 2.347 273 E HA -0.014 4.329 4.350 -0.011 0.000 0.196 273 E C 0.212 176.637 176.600 -0.291 0.000 1.008 273 E CA 0.364 56.582 56.400 -0.303 0.000 0.852 273 E CB 0.016 29.462 29.700 -0.422 0.000 0.783 273 E HN 0.208 nan 8.360 nan 0.000 0.505 274 F N 1.620 121.569 119.950 -0.002 0.000 2.429 274 F HA 0.163 4.684 4.527 -0.011 0.000 0.348 274 F C 1.000 176.786 175.800 -0.025 0.000 1.109 274 F CA 0.056 58.046 58.000 -0.016 0.000 1.232 274 F CB 0.593 39.582 39.000 -0.019 0.000 1.157 274 F HN -0.257 nan 8.300 nan 0.000 0.564 275 E N 0.292 120.591 120.200 0.165 0.000 2.343 275 E HA 0.192 4.535 4.350 -0.011 0.000 0.270 275 E C -1.593 175.018 176.600 0.019 0.000 0.895 275 E CA -1.178 55.263 56.400 0.069 0.000 0.767 275 E CB 1.993 31.717 29.700 0.040 0.000 1.248 275 E HN 0.440 nan 8.360 nan 0.000 0.440 276 D N -0.189 120.205 120.400 -0.009 0.000 2.455 276 D HA 0.216 4.849 4.640 -0.011 0.000 0.241 276 D C 0.984 177.241 176.300 -0.072 0.000 1.138 276 D CA 1.962 55.929 54.000 -0.055 0.000 0.877 276 D CB 0.537 41.314 40.800 -0.038 0.000 1.187 276 D HN 0.616 nan 8.370 nan 0.000 0.451 277 G N 3.143 111.855 108.800 -0.146 0.000 2.184 277 G HA2 -0.328 3.625 3.960 -0.011 0.000 0.264 277 G HA3 -0.328 3.625 3.960 -0.011 0.000 0.264 277 G C 0.553 175.327 174.900 -0.210 0.000 0.975 277 G CA 0.467 45.481 45.100 -0.144 0.000 0.642 277 G HN 0.642 nan 8.290 nan 0.000 0.536 278 M N 0.400 119.896 119.600 -0.173 0.000 2.243 278 M HA 0.596 5.069 4.480 -0.011 0.000 0.341 278 M C -0.367 175.783 176.300 -0.251 0.000 1.130 278 M CA -0.332 54.908 55.300 -0.099 0.000 1.162 278 M CB 0.382 32.999 32.600 0.029 0.000 1.497 278 M HN 0.102 nan 8.290 nan 0.000 0.456 279 Y N 3.118 123.487 120.300 0.115 0.000 2.328 279 Y HA 0.655 5.198 4.550 -0.011 0.000 0.337 279 Y C 0.045 176.010 175.900 0.107 0.000 1.008 279 Y CA -0.474 57.700 58.100 0.123 0.000 1.129 279 Y CB 1.501 40.019 38.460 0.096 0.000 1.185 279 Y HN 0.767 nan 8.280 nan 0.000 0.476 280 A N 3.400 126.350 122.820 0.218 0.000 2.454 280 A HA 0.577 4.890 4.320 -0.011 0.000 0.302 280 A C -1.304 176.374 177.584 0.157 0.000 1.079 280 A CA -0.884 51.269 52.037 0.194 0.000 0.731 280 A CB 1.549 20.710 19.000 0.268 0.000 1.299 280 A HN 0.678 nan 8.150 nan 0.000 0.413 281 N N 1.864 120.642 118.700 0.129 0.000 2.399 281 N HA 0.530 5.264 4.740 -0.011 0.000 0.280 281 N C -1.712 173.859 175.510 0.103 0.000 1.008 281 N CA -0.236 52.870 53.050 0.094 0.000 0.894 281 N CB 1.032 39.558 38.487 0.064 0.000 1.273 281 N HN 0.601 nan 8.380 nan 0.000 0.486 282 L N 2.254 123.537 121.223 0.100 0.000 2.313 282 L HA 0.520 4.853 4.340 -0.011 0.000 0.283 282 L C 1.272 178.194 176.870 0.086 0.000 1.013 282 L CA -1.076 53.831 54.840 0.111 0.000 0.816 282 L CB 1.734 43.880 42.059 0.145 0.000 1.236 282 L HN 0.477 nan 8.230 nan 0.000 0.419 283 G N 3.006 111.856 108.800 0.085 0.000 2.606 283 G HA2 0.437 4.390 3.960 -0.011 0.000 0.252 283 G HA3 0.437 4.390 3.960 -0.011 0.000 0.252 283 G C 0.172 175.122 174.900 0.082 0.000 1.206 283 G CA -0.705 44.443 45.100 0.080 0.000 0.861 283 G HN 0.623 nan 8.290 nan 0.000 0.561 284 I N -0.366 120.252 120.570 0.081 0.000 2.938 284 I HA 0.575 4.738 4.170 -0.011 0.000 0.285 284 I C 1.040 177.208 176.117 0.086 0.000 1.182 284 I CA 0.235 61.589 61.300 0.090 0.000 1.388 284 I CB 0.232 38.286 38.000 0.090 0.000 1.390 284 I HN 1.078 nan 8.210 nan 0.000 0.600 285 G N 3.714 112.570 108.800 0.094 0.000 2.464 285 G HA2 -0.220 3.733 3.960 -0.011 0.000 0.216 285 G HA3 -0.220 3.733 3.960 -0.011 0.000 0.216 285 G C 0.312 175.266 174.900 0.090 0.000 1.186 285 G CA -0.055 45.095 45.100 0.084 0.000 1.010 285 G HN 0.664 nan 8.290 nan 0.000 0.585 286 I N 2.428 123.043 120.570 0.074 0.000 2.151 286 I HA -0.144 4.020 4.170 -0.011 0.000 0.243 286 I C 0.132 176.308 176.117 0.098 0.000 1.080 286 I CA 2.486 63.831 61.300 0.075 0.000 1.339 286 I CB -1.126 36.899 38.000 0.041 0.000 1.039 286 I HN 0.359 nan 8.210 nan 0.000 0.409 287 P HA -0.202 nan 4.420 nan 0.000 0.215 287 P C 1.843 179.252 177.300 0.181 0.000 1.157 287 P CA 1.275 64.447 63.100 0.119 0.000 0.874 287 P CB -0.031 31.725 31.700 0.094 0.000 0.790 288 L N -0.974 120.330 121.223 0.134 0.000 2.046 288 L HA -0.119 4.214 4.340 -0.011 0.000 0.208 288 L C 2.254 179.189 176.870 0.108 0.000 1.077 288 L CA 1.702 56.604 54.840 0.104 0.000 0.747 288 L CB -1.474 40.630 42.059 0.074 0.000 0.896 288 L HN -0.121 nan 8.230 nan 0.000 0.432 289 L N -0.791 120.516 121.223 0.140 0.000 2.083 289 L HA -0.183 4.150 4.340 -0.011 0.000 0.209 289 L C 2.614 179.648 176.870 0.272 0.000 1.083 289 L CA 1.119 56.062 54.840 0.173 0.000 0.752 289 L CB -0.916 41.252 42.059 0.182 0.000 0.899 289 L HN 0.358 nan 8.230 nan 0.000 0.433 290 A N 0.209 123.208 122.820 0.298 0.000 2.024 290 A HA -0.223 4.090 4.320 -0.011 0.000 0.220 290 A C 2.487 180.376 177.584 0.508 0.000 1.164 290 A CA 1.897 54.197 52.037 0.438 0.000 0.643 290 A CB -0.618 18.587 19.000 0.343 0.000 0.806 290 A HN 0.556 nan 8.150 nan 0.000 0.451 291 S N 0.468 116.319 115.700 0.251 0.000 2.447 291 S HA -0.140 4.323 4.470 -0.011 0.000 0.233 291 S C 1.421 175.926 174.600 -0.158 0.000 1.006 291 S CA 1.044 59.144 58.200 -0.168 0.000 0.957 291 S CB -0.621 62.426 63.200 -0.257 0.000 0.773 291 S HN 0.602 nan 8.310 nan 0.000 0.507 292 N N 1.066 119.717 118.700 -0.082 0.000 2.519 292 N HA 0.029 4.762 4.740 -0.011 0.000 0.186 292 N C 0.229 175.498 175.510 -0.401 0.000 1.062 292 N CA 0.861 53.747 53.050 -0.273 0.000 0.910 292 N CB -0.432 37.838 38.487 -0.361 0.000 0.958 292 N HN 0.555 nan 8.380 nan 0.000 0.445 293 F N 0.484 120.424 119.950 -0.017 0.000 2.641 293 F HA 0.359 4.879 4.527 -0.011 0.000 0.302 293 F C 0.817 176.614 175.800 -0.005 0.000 1.098 293 F CA -0.509 57.498 58.000 0.011 0.000 1.318 293 F CB 0.048 39.085 39.000 0.062 0.000 1.035 293 F HN -0.187 nan 8.300 nan 0.000 0.551 294 I N 0.364 120.944 120.570 0.017 0.000 2.648 294 I HA -0.045 4.119 4.170 -0.011 0.000 0.284 294 I C 1.022 177.109 176.117 -0.050 0.000 1.153 294 I CA -0.115 61.144 61.300 -0.068 0.000 1.426 294 I CB 0.701 38.511 38.000 -0.317 0.000 1.381 294 I HN -0.018 nan 8.210 nan 0.000 0.571 295 S N 8.681 124.372 115.700 -0.015 0.000 2.533 295 S HA 0.175 4.638 4.470 -0.011 0.000 0.282 295 S C -1.060 173.506 174.600 -0.056 0.000 1.304 295 S CA -1.190 56.999 58.200 -0.018 0.000 1.063 295 S CB 0.763 63.965 63.200 0.002 0.000 0.881 295 S HN 0.472 nan 8.310 nan 0.000 0.493 296 P HA -0.103 nan 4.420 nan 0.000 0.226 296 P C 0.404 177.669 177.300 -0.058 0.000 1.146 296 P CA 1.146 64.207 63.100 -0.065 0.000 0.773 296 P CB -0.266 31.402 31.700 -0.053 0.000 0.772 297 N N -1.240 117.434 118.700 -0.043 0.000 2.409 297 N HA 0.031 4.764 4.740 -0.011 0.000 0.179 297 N C 1.030 176.510 175.510 -0.049 0.000 1.032 297 N CA 0.184 53.212 53.050 -0.037 0.000 0.898 297 N CB -0.126 38.348 38.487 -0.021 0.000 0.971 297 N HN 0.197 nan 8.380 nan 0.000 0.441 298 M N 1.379 120.942 119.600 -0.063 0.000 2.264 298 M HA 0.137 4.610 4.480 -0.011 0.000 0.352 298 M C -0.588 175.627 176.300 -0.142 0.000 1.173 298 M CA -0.421 54.830 55.300 -0.081 0.000 1.075 298 M CB 1.256 33.820 32.600 -0.060 0.000 1.621 298 M HN -0.005 nan 8.290 nan 0.000 0.457 299 T N 1.714 116.162 114.554 -0.177 0.000 2.743 299 T HA 0.630 4.973 4.350 -0.011 0.000 0.292 299 T C -0.550 173.875 174.700 -0.459 0.000 0.972 299 T CA -0.798 61.121 62.100 -0.301 0.000 0.967 299 T CB 0.504 69.220 68.868 -0.253 0.000 0.926 299 T HN 0.377 nan 8.240 nan 0.000 0.459 300 V N 4.453 124.054 119.914 -0.521 0.000 2.588 300 V HA 0.406 4.519 4.120 -0.011 0.000 0.304 300 V C -0.584 175.156 176.094 -0.590 0.000 1.042 300 V CA -0.960 61.039 62.300 -0.502 0.000 0.877 300 V CB 1.619 33.228 31.823 -0.357 0.000 0.996 300 V HN 0.888 nan 8.190 nan 0.000 0.425 301 H N 5.112 124.028 119.070 -0.257 0.000 2.504 301 H HA 0.518 5.067 4.556 -0.011 0.000 0.322 301 H C -0.646 174.656 175.328 -0.043 0.000 1.055 301 H CA -0.423 55.527 56.048 -0.162 0.000 1.231 301 H CB 1.750 31.393 29.762 -0.198 0.000 1.417 301 H HN 0.432 nan 8.280 nan 0.000 0.472 302 L N 2.943 124.204 121.223 0.063 0.000 2.275 302 L HA 0.228 4.562 4.340 -0.011 0.000 0.288 302 L C 0.684 177.598 176.870 0.074 0.000 1.046 302 L CA -0.447 54.424 54.840 0.051 0.000 0.805 302 L CB 1.222 43.266 42.059 -0.025 0.000 1.193 302 L HN 0.384 nan 8.230 nan 0.000 0.426 303 Q N 2.201 122.059 119.800 0.095 0.000 2.241 303 Q HA 0.331 4.665 4.340 -0.011 0.000 0.254 303 Q C -1.087 174.914 176.000 0.003 0.000 0.917 303 Q CA -0.103 55.746 55.803 0.076 0.000 0.919 303 Q CB 2.112 30.911 28.738 0.101 0.000 1.237 303 Q HN 0.602 nan 8.270 nan 0.000 0.434 304 S N 2.006 117.670 115.700 -0.059 0.000 2.473 304 S HA 0.147 4.610 4.470 -0.011 0.000 0.307 304 S C 0.813 175.286 174.600 -0.211 0.000 1.094 304 S CA -0.589 57.536 58.200 -0.125 0.000 1.070 304 S CB 0.789 63.896 63.200 -0.155 0.000 1.019 304 S HN 0.665 nan 8.310 nan 0.000 0.480 305 E N 3.708 123.767 120.200 -0.235 0.000 2.338 305 E HA -0.144 4.199 4.350 -0.011 0.000 0.197 305 E C 0.618 176.960 176.600 -0.429 0.000 1.007 305 E CA 0.688 56.844 56.400 -0.407 0.000 0.849 305 E CB -0.440 29.046 29.700 -0.357 0.000 0.774 305 E HN 0.733 nan 8.360 nan 0.000 0.506 306 N N 1.240 119.609 118.700 -0.551 0.000 2.515 306 N HA 0.013 4.746 4.740 -0.011 0.000 0.191 306 N C 0.827 176.028 175.510 -0.516 0.000 1.182 306 N CA 0.838 53.421 53.050 -0.779 0.000 0.879 306 N CB 0.334 37.839 38.487 -1.637 0.000 0.984 306 N HN 0.303 nan 8.380 nan 0.000 0.453 307 G N 0.146 108.640 108.800 -0.510 0.000 2.337 307 G HA2 -0.092 3.862 3.960 -0.011 0.000 0.134 307 G HA3 -0.092 3.862 3.960 -0.011 0.000 0.134 307 G C -0.648 173.523 174.900 -1.216 0.000 1.052 307 G CA -0.407 44.209 45.100 -0.805 0.000 0.737 307 G HN 0.317 nan 8.290 nan 0.000 0.485 308 I N -0.396 119.647 120.570 -0.877 0.000 2.686 308 I HA 0.718 4.881 4.170 -0.011 0.000 0.295 308 I C -0.670 175.287 176.117 -0.266 0.000 1.114 308 I CA -1.385 59.528 61.300 -0.646 0.000 1.038 308 I CB 2.236 40.056 38.000 -0.301 0.000 1.238 308 I HN 0.087 nan 8.210 nan 0.000 0.420 309 L N 4.605 125.750 121.223 -0.129 0.000 2.406 309 L HA 0.835 5.168 4.340 -0.011 0.000 0.272 309 L C 0.167 177.011 176.870 -0.043 0.000 0.980 309 L CA 0.274 55.164 54.840 0.083 0.000 0.831 309 L CB 1.666 43.872 42.059 0.245 0.000 1.253 309 L HN 0.818 nan 8.230 nan 0.000 0.406 310 G N 4.403 113.203 108.800 0.001 0.000 2.181 310 G HA2 -0.140 3.813 3.960 -0.011 0.000 0.152 310 G HA3 -0.140 3.813 3.960 -0.011 0.000 0.152 310 G C -0.179 174.684 174.900 -0.061 0.000 1.026 310 G CA -0.193 44.903 45.100 -0.008 0.000 0.699 310 G HN 0.632 nan 8.290 nan 0.000 0.497 311 L N 0.378 121.562 121.223 -0.065 0.000 2.514 311 L HA 0.447 4.780 4.340 -0.011 0.000 0.280 311 L C 1.482 178.294 176.870 -0.096 0.000 1.223 311 L CA 0.910 55.700 54.840 -0.084 0.000 0.864 311 L CB 0.506 42.514 42.059 -0.084 0.000 1.118 311 L HN 0.353 nan 8.230 nan 0.000 0.494 312 G N 2.708 111.448 108.800 -0.100 0.000 3.075 312 G HA2 0.634 4.587 3.960 -0.011 0.000 0.253 312 G HA3 0.634 4.587 3.960 -0.011 0.000 0.253 312 G C -2.699 172.103 174.900 -0.163 0.000 1.353 312 G CA -0.824 44.208 45.100 -0.114 0.000 1.051 312 G HN 0.419 nan 8.290 nan 0.000 0.553 313 P HA 0.184 nan 4.420 nan 0.000 0.275 313 P C -0.933 176.270 177.300 -0.162 0.000 1.266 313 P CA -0.387 62.579 63.100 -0.223 0.000 0.793 313 P CB 0.545 32.163 31.700 -0.138 0.000 1.074 314 Y N 0.202 120.486 120.300 -0.027 0.000 2.578 314 Y HA 0.083 4.627 4.550 -0.011 0.000 0.339 314 Y C -1.221 174.668 175.900 -0.018 0.000 1.231 314 Y CA -1.606 56.483 58.100 -0.017 0.000 1.461 314 Y CB -1.200 37.251 38.460 -0.014 0.000 1.323 314 Y HN 0.302 nan 8.280 nan 0.000 0.590 315 P HA 0.098 nan 4.420 nan 0.000 0.275 315 P C -0.596 176.741 177.300 0.062 0.000 1.228 315 P CA -0.134 63.015 63.100 0.082 0.000 0.786 315 P CB 0.981 32.718 31.700 0.061 0.000 0.927 316 L N 2.883 124.128 121.223 0.036 0.000 2.436 316 L HA 0.015 4.348 4.340 -0.011 0.000 0.265 316 L C 2.452 179.332 176.870 0.017 0.000 1.168 316 L CA -0.520 54.334 54.840 0.023 0.000 0.815 316 L CB 0.314 42.381 42.059 0.014 0.000 1.109 316 L HN 0.442 nan 8.230 nan 0.000 0.462 317 Q N 1.403 121.208 119.800 0.009 0.000 2.182 317 Q HA -0.316 4.017 4.340 -0.011 0.000 0.213 317 Q C 1.179 177.182 176.000 0.004 0.000 1.000 317 Q CA 2.362 58.167 55.803 0.004 0.000 0.889 317 Q CB -0.840 27.897 28.738 -0.001 0.000 0.932 317 Q HN 0.695 nan 8.270 nan 0.000 0.415 318 N N 0.917 119.620 118.700 0.005 0.000 2.571 318 N HA -0.072 4.662 4.740 -0.011 0.000 0.189 318 N C 0.703 176.216 175.510 0.005 0.000 1.154 318 N CA 0.590 53.643 53.050 0.005 0.000 0.907 318 N CB 0.196 38.686 38.487 0.005 0.000 0.977 318 N HN 0.449 nan 8.380 nan 0.000 0.449 319 E N -1.138 119.067 120.200 0.009 0.000 2.476 319 E HA 0.097 4.440 4.350 -0.011 0.000 0.199 319 E C -0.257 176.348 176.600 0.009 0.000 1.021 319 E CA -0.154 56.252 56.400 0.009 0.000 0.907 319 E CB 0.833 30.542 29.700 0.015 0.000 0.974 319 E HN 0.015 nan 8.360 nan 0.000 0.489 320 V N 2.837 122.756 119.914 0.009 0.000 2.584 320 V HA -0.062 4.051 4.120 -0.011 0.000 0.303 320 V C 0.017 176.108 176.094 -0.005 0.000 1.035 320 V CA 0.794 63.098 62.300 0.007 0.000 1.172 320 V CB 0.358 32.182 31.823 0.003 0.000 0.896 320 V HN 0.151 nan 8.190 nan 0.000 0.486 321 D N 3.574 123.969 120.400 -0.008 0.000 2.890 321 D HA 0.466 5.099 4.640 -0.011 0.000 0.233 321 D C 0.530 176.814 176.300 -0.027 0.000 1.306 321 D CA -0.024 53.958 54.000 -0.031 0.000 0.929 321 D CB 2.133 42.901 40.800 -0.053 0.000 1.512 321 D HN 0.470 nan 8.370 nan 0.000 0.568 322 A N 3.260 126.065 122.820 -0.025 0.000 2.076 322 A HA -0.161 4.152 4.320 -0.011 0.000 0.220 322 A C 1.272 178.843 177.584 -0.021 0.000 1.160 322 A CA 1.280 53.313 52.037 -0.007 0.000 0.653 322 A CB -0.012 18.993 19.000 0.009 0.000 0.801 322 A HN 0.516 nan 8.150 nan 0.000 0.455 323 D N -1.616 118.737 120.400 -0.078 0.000 2.340 323 D HA 0.177 4.810 4.640 -0.011 0.000 0.220 323 D C -0.263 175.954 176.300 -0.137 0.000 1.039 323 D CA 0.359 54.281 54.000 -0.131 0.000 0.866 323 D CB 0.426 41.077 40.800 -0.248 0.000 0.913 323 D HN 0.310 nan 8.370 nan 0.000 0.523 324 L N 1.740 122.920 121.223 -0.071 0.000 2.442 324 L HA 0.382 4.716 4.340 -0.011 0.000 0.261 324 L C -0.822 176.060 176.870 0.020 0.000 1.000 324 L CA -0.713 54.106 54.840 -0.036 0.000 0.882 324 L CB 0.529 42.576 42.059 -0.019 0.000 1.207 324 L HN -0.092 nan 8.230 nan 0.000 0.443 325 I N 1.006 121.596 120.570 0.034 0.000 3.042 325 I HA 0.742 4.905 4.170 -0.011 0.000 0.310 325 I C -0.626 175.526 176.117 0.058 0.000 1.117 325 I CA -0.906 60.440 61.300 0.078 0.000 1.003 325 I CB 2.160 40.237 38.000 0.129 0.000 1.228 325 I HN 0.545 nan 8.210 nan 0.000 0.443 326 N N 2.394 121.149 118.700 0.091 0.000 2.538 326 N HA 0.443 5.176 4.740 -0.011 0.000 0.292 326 N C 0.746 176.318 175.510 0.104 0.000 1.262 326 N CA -0.168 52.911 53.050 0.048 0.000 0.976 326 N CB 0.583 39.107 38.487 0.061 0.000 1.161 326 N HN 0.805 nan 8.380 nan 0.000 0.598 327 A N -1.126 121.732 122.820 0.064 0.000 2.019 327 A HA 0.064 4.377 4.320 -0.011 0.000 0.219 327 A C 1.751 179.492 177.584 0.262 0.000 1.164 327 A CA 1.549 53.698 52.037 0.185 0.000 0.644 327 A CB -1.495 17.568 19.000 0.104 0.000 0.805 327 A HN 0.805 nan 8.150 nan 0.000 0.449 328 G N -1.440 107.454 108.800 0.156 0.000 3.088 328 G HA2 0.250 4.203 3.960 -0.011 0.000 0.212 328 G HA3 0.250 4.203 3.960 -0.011 0.000 0.212 328 G C 0.616 175.581 174.900 0.108 0.000 1.173 328 G CA 0.378 45.536 45.100 0.097 0.000 0.779 328 G HN 0.525 nan 8.290 nan 0.000 0.540 329 K N -0.495 120.020 120.400 0.192 0.000 3.230 329 K HA -0.164 4.150 4.320 -0.011 0.000 0.285 329 K C -0.287 176.386 176.600 0.122 0.000 1.196 329 K CA 0.849 57.240 56.287 0.173 0.000 0.838 329 K CB -1.321 31.228 32.500 0.081 0.000 1.262 329 K HN 0.573 nan 8.250 nan 0.000 0.492 330 E N 1.194 121.475 120.200 0.135 0.000 2.277 330 E HA 0.167 4.510 4.350 -0.011 0.000 0.274 330 E C 0.383 177.064 176.600 0.136 0.000 1.022 330 E CA -0.458 56.012 56.400 0.116 0.000 0.853 330 E CB 0.919 30.730 29.700 0.185 0.000 1.086 330 E HN 0.203 nan 8.360 nan 0.000 0.397 331 T N -0.658 113.952 114.554 0.094 0.000 2.928 331 T HA 0.276 4.619 4.350 -0.011 0.000 0.305 331 T C 0.019 174.832 174.700 0.189 0.000 1.035 331 T CA -0.683 61.476 62.100 0.098 0.000 1.145 331 T CB 0.827 69.725 68.868 0.051 0.000 0.963 331 T HN 0.230 nan 8.240 nan 0.000 0.545 332 V N 1.870 121.866 119.914 0.136 0.000 3.112 332 V HA 0.859 4.973 4.120 -0.011 0.000 0.310 332 V C -0.214 175.917 176.094 0.062 0.000 1.364 332 V CA -0.169 62.205 62.300 0.124 0.000 1.058 332 V CB 2.409 34.272 31.823 0.066 0.000 1.079 332 V HN 1.468 nan 8.190 nan 0.000 0.463 333 T N -0.401 114.165 114.554 0.020 0.000 2.888 333 T HA 0.850 5.194 4.350 -0.011 0.000 0.288 333 T C -0.578 174.114 174.700 -0.013 0.000 1.063 333 T CA -0.085 62.022 62.100 0.012 0.000 1.010 333 T CB 1.512 70.380 68.868 0.000 0.000 1.214 333 T HN 1.585 nan 8.240 nan 0.000 0.533 334 V N -1.106 118.801 119.914 -0.012 0.000 3.046 334 V HA 0.795 4.908 4.120 -0.011 0.000 0.316 334 V C -0.529 175.537 176.094 -0.046 0.000 1.104 334 V CA -1.359 60.909 62.300 -0.052 0.000 1.006 334 V CB 1.131 32.894 31.823 -0.100 0.000 1.058 334 V HN 0.997 nan 8.190 nan 0.000 0.440 335 L N 0.862 122.052 121.223 -0.055 0.000 2.400 335 L HA 0.585 4.918 4.340 -0.011 0.000 0.264 335 L C -2.198 174.654 176.870 -0.031 0.000 1.061 335 L CA -1.908 52.909 54.840 -0.038 0.000 0.799 335 L CB 1.133 43.172 42.059 -0.033 0.000 1.240 335 L HN 0.444 nan 8.230 nan 0.000 0.461 336 P HA 0.070 nan 4.420 nan 0.000 0.266 336 P C 0.401 177.692 177.300 -0.014 0.000 1.195 336 P CA 0.664 63.757 63.100 -0.011 0.000 0.768 336 P CB 0.538 32.236 31.700 -0.004 0.000 0.838 337 G N 1.048 109.834 108.800 -0.023 0.000 2.143 337 G HA2 -0.114 3.839 3.960 -0.011 0.000 0.248 337 G HA3 -0.114 3.839 3.960 -0.011 0.000 0.248 337 G C 0.442 175.300 174.900 -0.071 0.000 0.991 337 G CA -0.037 45.041 45.100 -0.036 0.000 0.689 337 G HN 0.821 nan 8.290 nan 0.000 0.522 338 A N -0.449 122.310 122.820 -0.101 0.000 2.272 338 A HA 0.909 5.222 4.320 -0.011 0.000 0.275 338 A C 0.775 178.215 177.584 -0.240 0.000 1.096 338 A CA 0.825 52.752 52.037 -0.183 0.000 0.822 338 A CB 0.814 19.656 19.000 -0.263 0.000 1.088 338 A HN 1.995 nan 8.150 nan 0.000 0.495 339 S N -1.273 114.243 115.700 -0.307 0.000 2.588 339 S HA 0.769 5.232 4.470 -0.011 0.000 0.275 339 S C -1.361 172.934 174.600 -0.510 0.000 1.130 339 S CA -0.624 57.431 58.200 -0.241 0.000 0.855 339 S CB 0.886 64.102 63.200 0.028 0.000 1.116 339 S HN 0.540 nan 8.310 nan 0.000 0.472 340 Y N 0.497 120.735 120.300 -0.103 0.000 2.524 340 Y HA 0.836 5.379 4.550 -0.012 0.000 0.344 340 Y C -0.356 175.376 175.900 -0.279 0.000 1.012 340 Y CA -1.061 56.796 58.100 -0.404 0.000 1.068 340 Y CB 1.678 39.968 38.460 -0.284 0.000 1.249 340 Y HN 0.886 nan 8.280 nan 0.000 0.468 341 F N -2.106 117.828 119.950 -0.028 0.000 2.773 341 F HA 0.638 5.158 4.527 -0.012 0.000 0.314 341 F C -0.453 175.236 175.800 -0.184 0.000 1.160 341 F CA -1.646 56.272 58.000 -0.136 0.000 0.920 341 F CB 0.427 39.330 39.000 -0.161 0.000 1.323 341 F HN 0.353 nan 8.300 nan 0.000 0.457 342 S N -0.094 115.596 115.700 -0.016 0.000 2.634 342 S HA 0.320 4.784 4.470 -0.011 0.000 0.261 342 S C 0.653 175.160 174.600 -0.155 0.000 1.271 342 S CA 0.092 58.185 58.200 -0.178 0.000 0.985 342 S CB 1.206 64.276 63.200 -0.218 0.000 0.968 342 S HN 0.691 nan 8.310 nan 0.000 0.568 343 S N 1.417 116.921 115.700 -0.327 0.000 2.383 343 S HA -0.120 4.343 4.470 -0.011 0.000 0.227 343 S C 1.710 176.202 174.600 -0.180 0.000 1.026 343 S CA 1.297 59.269 58.200 -0.380 0.000 0.981 343 S CB -0.681 61.830 63.200 -1.147 0.000 0.818 343 S HN 0.921 nan 8.310 nan 0.000 0.472 344 D N 1.497 121.756 120.400 -0.235 0.000 2.144 344 D HA -0.157 4.476 4.640 -0.011 0.000 0.200 344 D C 1.797 178.056 176.300 -0.069 0.000 0.978 344 D CA 1.124 55.050 54.000 -0.123 0.000 0.833 344 D CB -0.491 40.212 40.800 -0.162 0.000 0.961 344 D HN 0.356 nan 8.370 nan 0.000 0.470 345 E N 1.190 121.339 120.200 -0.084 0.000 2.106 345 E HA -0.150 4.194 4.350 -0.011 0.000 0.192 345 E C 2.070 178.595 176.600 -0.125 0.000 0.984 345 E CA 1.403 57.737 56.400 -0.109 0.000 0.806 345 E CB -0.457 29.190 29.700 -0.089 0.000 0.750 345 E HN 0.148 nan 8.360 nan 0.000 0.458 346 S N -1.187 114.521 115.700 0.013 0.000 2.359 346 S HA -0.132 4.331 4.470 -0.011 0.000 0.224 346 S C 1.658 176.084 174.600 -0.291 0.000 1.035 346 S CA 1.357 59.520 58.200 -0.062 0.000 1.018 346 S CB -0.487 62.621 63.200 -0.154 0.000 0.876 346 S HN 0.382 nan 8.310 nan 0.000 0.448 347 F N 1.573 121.498 119.950 -0.042 0.000 2.456 347 F HA 0.294 4.814 4.527 -0.012 0.000 0.298 347 F C 2.422 178.205 175.800 -0.029 0.000 1.104 347 F CA 0.467 58.454 58.000 -0.022 0.000 1.435 347 F CB -0.616 38.374 39.000 -0.015 0.000 1.078 347 F HN 0.270 nan 8.300 nan 0.000 0.546 348 A N 0.026 122.873 122.820 0.046 0.000 1.902 348 A HA -0.231 4.082 4.320 -0.011 0.000 0.217 348 A C 2.270 179.856 177.584 0.003 0.000 1.181 348 A CA 1.700 53.735 52.037 -0.003 0.000 0.623 348 A CB -0.744 18.203 19.000 -0.088 0.000 0.818 348 A HN 0.408 nan 8.150 nan 0.000 0.443 349 M N -0.633 118.902 119.600 -0.109 0.000 2.117 349 M HA -0.110 4.363 4.480 -0.011 0.000 0.262 349 M C 1.914 178.242 176.300 0.047 0.000 1.065 349 M CA 1.821 57.046 55.300 -0.125 0.000 1.114 349 M CB -0.268 32.127 32.600 -0.342 0.000 1.361 349 M HN 0.440 nan 8.290 nan 0.000 0.408 350 I N -0.742 119.822 120.570 -0.010 0.000 2.193 350 I HA -0.256 3.907 4.170 -0.011 0.000 0.240 350 I C 2.587 178.767 176.117 0.105 0.000 1.084 350 I CA 1.112 62.433 61.300 0.035 0.000 1.365 350 I CB -0.434 37.558 38.000 -0.014 0.000 1.064 350 I HN 0.288 nan 8.210 nan 0.000 0.410 351 R N 0.947 121.538 120.500 0.152 0.000 2.096 351 R HA -0.114 4.219 4.340 -0.011 0.000 0.235 351 R C 2.113 178.479 176.300 0.110 0.000 1.127 351 R CA 1.455 57.650 56.100 0.158 0.000 0.968 351 R CB -0.457 29.952 30.300 0.183 0.000 0.861 351 R HN 0.413 nan 8.270 nan 0.000 0.440 352 G N -1.237 107.629 108.800 0.109 0.000 2.776 352 G HA2 0.037 3.990 3.960 -0.011 0.000 0.209 352 G HA3 0.037 3.990 3.960 -0.011 0.000 0.209 352 G C 0.782 175.560 174.900 -0.202 0.000 1.145 352 G CA 0.443 45.563 45.100 0.033 0.000 0.791 352 G HN 0.554 nan 8.290 nan 0.000 0.530 353 G N -0.229 108.515 108.800 -0.093 0.000 2.160 353 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.251 353 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.251 353 G C 0.844 175.607 174.900 -0.227 0.000 1.008 353 G CA 0.519 45.540 45.100 -0.132 0.000 0.724 353 G HN 0.611 nan 8.290 nan 0.000 0.514 354 H N -1.109 117.927 119.070 -0.057 0.000 2.502 354 H HA 0.121 4.671 4.556 -0.011 0.000 0.283 354 H C 1.496 176.774 175.328 -0.083 0.000 1.015 354 H CA 1.087 57.071 56.048 -0.107 0.000 1.298 354 H CB 0.350 29.996 29.762 -0.192 0.000 1.411 354 H HN 0.343 nan 8.280 nan 0.000 0.556 355 V N 2.438 122.387 119.914 0.059 0.000 2.530 355 V HA -0.031 4.082 4.120 -0.011 0.000 0.282 355 V C 0.786 176.943 176.094 0.106 0.000 1.048 355 V CA 0.068 62.430 62.300 0.103 0.000 0.997 355 V CB 1.269 33.142 31.823 0.085 0.000 0.987 355 V HN 0.381 nan 8.190 nan 0.000 0.477 356 N N 3.115 121.913 118.700 0.163 0.000 2.250 356 N HA 0.082 4.815 4.740 -0.011 0.000 0.181 356 N C 0.014 175.576 175.510 0.086 0.000 1.017 356 N CA 0.420 53.542 53.050 0.120 0.000 0.866 356 N CB 0.204 38.781 38.487 0.150 0.000 0.985 356 N HN 0.520 nan 8.380 nan 0.000 0.429 357 L N 0.084 121.367 121.223 0.100 0.000 2.438 357 L HA 0.450 4.783 4.340 -0.011 0.000 0.270 357 L C -1.466 175.449 176.870 0.074 0.000 0.972 357 L CA -0.279 54.600 54.840 0.066 0.000 0.831 357 L CB 2.327 44.414 42.059 0.046 0.000 1.273 357 L HN -0.244 nan 8.230 nan 0.000 0.405 358 T N 6.179 120.765 114.554 0.053 0.000 2.833 358 T HA 0.532 4.875 4.350 -0.011 0.000 0.297 358 T C -0.685 174.039 174.700 0.041 0.000 1.015 358 T CA -0.117 62.019 62.100 0.060 0.000 0.963 358 T CB 0.842 69.749 68.868 0.065 0.000 0.955 358 T HN 0.666 nan 8.240 nan 0.000 0.449 359 M N 5.736 125.361 119.600 0.043 0.000 2.243 359 M HA 0.694 5.167 4.480 -0.011 0.000 0.324 359 M C -1.853 174.475 176.300 0.046 0.000 1.031 359 M CA -0.757 54.555 55.300 0.021 0.000 0.949 359 M CB 0.547 33.134 32.600 -0.021 0.000 1.615 359 M HN 0.526 nan 8.290 nan 0.000 0.430 360 L N 3.125 124.373 121.223 0.041 0.000 2.491 360 L HA 1.005 5.338 4.340 -0.011 0.000 0.254 360 L C -0.145 176.752 176.870 0.045 0.000 1.048 360 L CA -0.804 54.069 54.840 0.055 0.000 0.855 360 L CB 0.674 42.775 42.059 0.069 0.000 1.466 360 L HN 0.606 nan 8.230 nan 0.000 0.409 361 G N -0.913 107.919 108.800 0.053 0.000 2.504 361 G HA2 0.784 4.737 3.960 -0.011 0.000 0.288 361 G HA3 0.784 4.737 3.960 -0.011 0.000 0.288 361 G C -0.994 173.934 174.900 0.048 0.000 1.182 361 G CA -0.015 45.111 45.100 0.043 0.000 0.894 361 G HN 1.092 nan 8.290 nan 0.000 0.521 362 A N 0.405 123.245 122.820 0.033 0.000 2.587 362 A HA 0.652 4.965 4.320 -0.011 0.000 0.293 362 A C 0.325 177.919 177.584 0.017 0.000 1.087 362 A CA -0.675 51.381 52.037 0.033 0.000 0.692 362 A CB 1.568 20.580 19.000 0.020 0.000 1.291 362 A HN 0.547 nan 8.150 nan 0.000 0.407 363 M N -0.250 119.358 119.600 0.014 0.000 2.545 363 M HA 0.207 4.680 4.480 -0.011 0.000 0.264 363 M C 0.439 176.732 176.300 -0.012 0.000 1.155 363 M CA 1.346 56.645 55.300 -0.001 0.000 1.162 363 M CB 0.356 32.950 32.600 -0.009 0.000 1.330 363 M HN 0.712 nan 8.290 nan 0.000 0.479 364 Q N -0.752 119.041 119.800 -0.012 0.000 2.435 364 Q HA 0.647 4.980 4.340 -0.011 0.000 0.282 364 Q C -1.638 174.344 176.000 -0.029 0.000 1.020 364 Q CA -0.732 55.056 55.803 -0.026 0.000 0.820 364 Q CB 3.587 32.312 28.738 -0.021 0.000 1.436 364 Q HN -0.091 nan 8.270 nan 0.000 0.395 365 V N 1.035 120.914 119.914 -0.058 0.000 2.808 365 V HA 0.482 4.595 4.120 -0.011 0.000 0.308 365 V C -0.302 175.737 176.094 -0.092 0.000 1.099 365 V CA -0.701 61.561 62.300 -0.063 0.000 0.920 365 V CB 1.983 33.757 31.823 -0.081 0.000 1.014 365 V HN 0.931 nan 8.190 nan 0.000 0.425 366 S N 3.176 118.835 115.700 -0.068 0.000 2.681 366 S HA 0.367 4.830 4.470 -0.011 0.000 0.270 366 S C 1.131 175.639 174.600 -0.152 0.000 1.209 366 S CA -0.021 58.128 58.200 -0.085 0.000 0.988 366 S CB 1.261 64.448 63.200 -0.020 0.000 1.006 366 S HN 0.807 nan 8.310 nan 0.000 0.558 367 K N -0.281 119.980 120.400 -0.232 0.000 2.113 367 K HA -0.163 4.150 4.320 -0.011 0.000 0.208 367 K C 0.614 176.937 176.600 -0.462 0.000 1.047 367 K CA 1.685 57.714 56.287 -0.431 0.000 0.928 367 K CB -0.370 31.756 32.500 -0.623 0.000 0.716 367 K HN 0.778 nan 8.250 nan 0.000 0.446 368 Y N -0.662 119.614 120.300 -0.040 0.000 2.524 368 Y HA 0.272 4.816 4.550 -0.011 0.000 0.266 368 Y C 1.085 176.976 175.900 -0.015 0.000 1.180 368 Y CA 0.165 58.253 58.100 -0.020 0.000 1.244 368 Y CB 1.066 39.520 38.460 -0.010 0.000 1.125 368 Y HN 0.338 nan 8.280 nan 0.000 0.524 369 G N -0.195 108.644 108.800 0.065 0.000 2.134 369 G HA2 -0.233 3.720 3.960 -0.011 0.000 0.209 369 G HA3 -0.233 3.720 3.960 -0.011 0.000 0.209 369 G C -0.414 174.514 174.900 0.047 0.000 0.993 369 G CA -0.269 44.858 45.100 0.045 0.000 0.669 369 G HN 0.219 nan 8.290 nan 0.000 0.519 370 D N -0.253 120.175 120.400 0.047 0.000 2.382 370 D HA 0.524 5.157 4.640 -0.011 0.000 0.240 370 D C 0.408 176.726 176.300 0.030 0.000 1.146 370 D CA 0.210 54.233 54.000 0.039 0.000 0.897 370 D CB 1.773 42.591 40.800 0.030 0.000 1.197 370 D HN 0.431 nan 8.370 nan 0.000 0.432 371 L N 0.491 121.742 121.223 0.048 0.000 2.408 371 L HA 0.673 5.006 4.340 -0.011 0.000 0.268 371 L C -1.490 175.432 176.870 0.087 0.000 0.986 371 L CA -0.690 54.184 54.840 0.056 0.000 0.820 371 L CB 1.948 44.048 42.059 0.068 0.000 1.303 371 L HN 0.367 nan 8.230 nan 0.000 0.411 372 A N 3.697 126.559 122.820 0.070 0.000 2.340 372 A HA 0.688 5.002 4.320 -0.011 0.000 0.297 372 A C -0.480 177.151 177.584 0.079 0.000 1.195 372 A CA -0.212 51.870 52.037 0.074 0.000 0.769 372 A CB 0.295 19.299 19.000 0.007 0.000 1.163 372 A HN 0.843 nan 8.150 nan 0.000 0.472 373 N N 1.561 120.357 118.700 0.161 0.000 2.330 373 N HA -0.012 4.721 4.740 -0.011 0.000 0.249 373 N C 0.033 175.692 175.510 0.248 0.000 1.413 373 N CA 0.121 53.261 53.050 0.151 0.000 0.817 373 N CB -0.209 38.362 38.487 0.139 0.000 1.362 373 N HN 0.846 nan 8.380 nan 0.000 0.499 374 W N -0.805 120.524 121.300 0.048 0.000 2.576 374 W HA 0.474 5.127 4.660 -0.011 0.000 0.236 374 W C -0.652 175.905 176.519 0.063 0.000 0.989 374 W CA -0.154 57.230 57.345 0.065 0.000 1.254 374 W CB -0.014 29.488 29.460 0.069 0.000 0.857 374 W HN -0.021 nan 8.180 nan 0.000 0.662 383 G N 2.349 111.273 108.800 0.207 0.000 2.587 383 G HA2 -0.079 3.874 3.960 -0.011 0.000 0.686 383 G HA3 -0.079 3.874 3.960 -0.011 0.000 0.686 383 G C 0.337 175.424 174.900 0.312 0.000 1.236 383 G CA -0.102 45.125 45.100 0.211 0.000 0.820 383 G HN 0.009 nan 8.290 nan 0.000 0.645 384 M N 0.961 120.481 119.600 -0.133 0.000 2.595 384 M HA 0.344 4.817 4.480 -0.011 0.000 0.248 384 M C 1.524 177.805 176.300 -0.033 0.000 1.119 384 M CA 1.898 57.032 55.300 -0.278 0.000 1.079 384 M CB -1.575 30.427 32.600 -0.997 0.000 1.472 384 M HN 2.719 nan 8.290 nan 0.000 0.501 385 G N 1.639 110.480 108.800 0.067 0.000 2.627 385 G HA2 -0.327 3.626 3.960 -0.011 0.000 0.312 385 G HA3 -0.327 3.626 3.960 -0.011 0.000 0.312 385 G C 0.657 175.587 174.900 0.050 0.000 1.299 385 G CA 0.496 45.649 45.100 0.090 0.000 0.989 385 G HN 0.804 nan 8.290 nan 0.000 0.547 386 G N -0.057 108.840 108.800 0.162 0.000 3.141 386 G HA2 0.528 4.482 3.960 -0.011 0.000 0.218 386 G HA3 0.528 4.482 3.960 -0.011 0.000 0.218 386 G C 1.689 176.704 174.900 0.191 0.000 1.170 386 G CA 1.718 46.963 45.100 0.242 0.000 0.769 386 G HN 1.610 nan 8.290 nan 0.000 0.546 387 A N 1.118 124.000 122.820 0.102 0.000 1.883 387 A HA -0.083 4.231 4.320 -0.011 0.000 0.217 387 A C 2.345 179.963 177.584 0.057 0.000 1.186 387 A CA 1.589 53.680 52.037 0.091 0.000 0.624 387 A CB -0.350 18.709 19.000 0.099 0.000 0.822 387 A HN 0.392 nan 8.150 nan 0.000 0.444 388 M N -0.663 118.918 119.600 -0.033 0.000 2.159 388 M HA -0.156 4.317 4.480 -0.011 0.000 0.263 388 M C 1.443 177.769 176.300 0.043 0.000 1.063 388 M CA 1.587 56.866 55.300 -0.036 0.000 1.110 388 M CB -0.555 31.959 32.600 -0.142 0.000 1.374 388 M HN 0.425 nan 8.290 nan 0.000 0.411 389 D N 0.419 120.867 120.400 0.081 0.000 2.123 389 D HA -0.060 4.573 4.640 -0.011 0.000 0.200 389 D C 2.080 178.504 176.300 0.206 0.000 0.976 389 D CA 1.135 55.238 54.000 0.172 0.000 0.831 389 D CB -0.087 40.878 40.800 0.276 0.000 0.974 389 D HN 0.351 nan 8.370 nan 0.000 0.469 390 L N 1.058 122.406 121.223 0.208 0.000 2.187 390 L HA -0.138 4.195 4.340 -0.011 0.000 0.213 390 L C 2.243 179.180 176.870 0.112 0.000 1.100 390 L CA 0.796 55.729 54.840 0.156 0.000 0.765 390 L CB -0.149 41.995 42.059 0.141 0.000 0.904 390 L HN 0.030 nan 8.230 nan 0.000 0.437 391 V N -5.075 114.900 119.914 0.102 0.000 3.483 391 V HA 0.125 4.239 4.120 -0.011 0.000 0.301 391 V C 2.015 178.157 176.094 0.081 0.000 1.389 391 V CA 0.513 62.862 62.300 0.083 0.000 1.101 391 V CB 0.136 32.005 31.823 0.077 0.000 0.971 391 V HN 0.371 nan 8.190 nan 0.000 0.434 392 S N -0.061 115.696 115.700 0.094 0.000 2.481 392 S HA 0.044 4.507 4.470 -0.011 0.000 0.231 392 S C 1.179 175.826 174.600 0.078 0.000 0.996 392 S CA 0.912 59.167 58.200 0.092 0.000 0.942 392 S CB -0.272 63.000 63.200 0.120 0.000 0.768 392 S HN 0.679 nan 8.310 nan 0.000 0.520 393 S N 0.075 115.819 115.700 0.075 0.000 2.462 393 S HA 0.714 5.177 4.470 -0.011 0.000 0.294 393 S C 0.934 175.558 174.600 0.041 0.000 1.144 393 S CA -0.266 57.969 58.200 0.058 0.000 1.088 393 S CB 1.264 64.493 63.200 0.048 0.000 1.009 393 S HN 0.481 nan 8.310 nan 0.000 0.484 394 A N 4.966 127.805 122.820 0.032 0.000 2.067 394 A HA 0.035 4.349 4.320 -0.011 0.000 0.219 394 A C 1.846 179.442 177.584 0.020 0.000 1.158 394 A CA 0.993 53.047 52.037 0.027 0.000 0.661 394 A CB -0.280 18.734 19.000 0.023 0.000 0.801 394 A HN 0.892 nan 8.150 nan 0.000 0.452 395 K N -0.363 120.042 120.400 0.009 0.000 2.365 395 K HA 0.007 4.321 4.320 -0.011 0.000 0.199 395 K C -0.158 176.444 176.600 0.002 0.000 1.045 395 K CA 0.696 56.978 56.287 -0.007 0.000 0.962 395 K CB -0.023 32.449 32.500 -0.047 0.000 0.759 395 K HN 0.314 nan 8.250 nan 0.000 0.469 396 T N 1.667 116.230 114.554 0.015 0.000 2.799 396 T HA 0.134 4.477 4.350 -0.011 0.000 0.286 396 T C -0.399 174.321 174.700 0.033 0.000 0.973 396 T CA -0.564 61.553 62.100 0.028 0.000 1.035 396 T CB 1.647 70.538 68.868 0.039 0.000 0.932 396 T HN 0.001 nan 8.240 nan 0.000 0.469 397 K N 2.938 123.357 120.400 0.033 0.000 2.349 397 K HA 0.343 4.656 4.320 -0.011 0.000 0.288 397 K C -0.881 175.736 176.600 0.027 0.000 1.058 397 K CA -0.362 55.941 56.287 0.027 0.000 0.953 397 K CB 0.321 32.832 32.500 0.019 0.000 0.997 397 K HN 0.306 nan 8.250 nan 0.000 0.477 398 V N 5.688 125.619 119.914 0.029 0.000 2.350 398 V HA 0.239 4.352 4.120 -0.011 0.000 0.276 398 V C -0.542 175.563 176.094 0.018 0.000 1.028 398 V CA -0.813 61.505 62.300 0.030 0.000 0.860 398 V CB 1.512 33.360 31.823 0.041 0.000 0.990 398 V HN 0.509 nan 8.190 nan 0.000 0.453 399 V N 6.173 126.090 119.914 0.005 0.000 2.409 399 V HA 0.433 4.547 4.120 -0.011 0.000 0.291 399 V C -0.056 176.036 176.094 -0.004 0.000 1.020 399 V CA -0.611 61.683 62.300 -0.010 0.000 0.848 399 V CB 1.933 33.728 31.823 -0.048 0.000 0.990 399 V HN 0.571 nan 8.190 nan 0.000 0.430 400 V N 4.596 124.511 119.914 0.002 0.000 2.481 400 V HA 0.563 4.677 4.120 -0.011 0.000 0.286 400 V C 0.408 176.499 176.094 -0.005 0.000 1.042 400 V CA -0.235 62.068 62.300 0.005 0.000 0.928 400 V CB 2.228 34.054 31.823 0.005 0.000 0.986 400 V HN 1.032 nan 8.190 nan 0.000 0.462 401 T N 4.143 118.695 114.554 -0.003 0.000 2.809 401 T HA 0.826 5.169 4.350 -0.011 0.000 0.284 401 T C -0.699 173.998 174.700 -0.006 0.000 0.992 401 T CA -0.686 61.408 62.100 -0.011 0.000 0.957 401 T CB 1.215 70.077 68.868 -0.010 0.000 0.942 401 T HN 0.773 nan 8.240 nan 0.000 0.439 402 M N 0.348 119.939 119.600 -0.015 0.000 2.603 402 M HA 0.610 5.083 4.480 -0.011 0.000 0.275 402 M C -1.429 174.860 176.300 -0.018 0.000 1.226 402 M CA -0.964 54.327 55.300 -0.015 0.000 0.870 402 M CB 1.743 34.331 32.600 -0.020 0.000 1.716 402 M HN 0.365 nan 8.290 nan 0.000 0.482 403 E N 0.838 121.033 120.200 -0.008 0.000 2.398 403 E HA 0.025 4.368 4.350 -0.011 0.000 0.263 403 E C 0.108 176.725 176.600 0.028 0.000 1.046 403 E CA 0.250 56.656 56.400 0.010 0.000 0.908 403 E CB 0.881 30.587 29.700 0.010 0.000 0.963 403 E HN 0.757 nan 8.360 nan 0.000 0.431 404 H N 1.247 120.312 119.070 -0.008 0.000 2.319 404 H HA -0.075 4.475 4.556 -0.011 0.000 0.299 404 H C -0.015 175.336 175.328 0.038 0.000 1.092 404 H CA 1.624 57.684 56.048 0.020 0.000 1.302 404 H CB 0.458 30.232 29.762 0.021 0.000 1.373 404 H HN 0.182 nan 8.280 nan 0.000 0.497 405 S N -1.317 114.495 115.700 0.187 0.000 2.599 405 S HA 0.697 5.160 4.470 -0.011 0.000 0.287 405 S C -0.689 173.954 174.600 0.072 0.000 1.105 405 S CA -0.532 57.755 58.200 0.146 0.000 0.899 405 S CB 2.144 65.453 63.200 0.183 0.000 1.100 405 S HN 0.552 nan 8.310 nan 0.000 0.482 406 A N 1.622 124.473 122.820 0.051 0.000 2.240 406 A HA 0.612 4.925 4.320 -0.011 0.000 0.292 406 A C -0.218 177.374 177.584 0.014 0.000 1.121 406 A CA -0.558 51.493 52.037 0.023 0.000 0.851 406 A CB 0.054 19.062 19.000 0.012 0.000 1.167 406 A HN 0.619 nan 8.150 nan 0.000 0.503 407 K N -0.081 120.322 120.400 0.005 0.000 2.484 407 K HA 0.266 4.579 4.320 -0.011 0.000 0.280 407 K C 1.024 177.620 176.600 -0.007 0.000 1.013 407 K CA 1.235 57.522 56.287 -0.000 0.000 1.029 407 K CB -0.196 32.303 32.500 -0.003 0.000 0.902 407 K HN 1.683 nan 8.250 nan 0.000 0.481 408 G N 2.698 111.493 108.800 -0.008 0.000 2.159 408 G HA2 -0.336 3.618 3.960 -0.011 0.000 0.256 408 G HA3 -0.336 3.618 3.960 -0.011 0.000 0.256 408 G C 0.158 175.043 174.900 -0.024 0.000 0.977 408 G CA 0.133 45.222 45.100 -0.017 0.000 0.652 408 G HN 0.694 nan 8.290 nan 0.000 0.531 409 N N -2.078 116.616 118.700 -0.009 0.000 2.800 409 N HA -0.195 4.538 4.740 -0.011 0.000 0.250 409 N C 0.747 176.233 175.510 -0.040 0.000 1.078 409 N CA 1.545 54.595 53.050 -0.001 0.000 0.804 409 N CB -1.733 36.752 38.487 -0.004 0.000 1.135 409 N HN 2.007 nan 8.380 nan 0.000 0.565 410 A N 0.802 123.591 122.820 -0.052 0.000 2.498 410 A HA 0.241 4.554 4.320 -0.011 0.000 0.239 410 A C 0.606 178.186 177.584 -0.008 0.000 1.068 410 A CA 0.049 52.025 52.037 -0.101 0.000 0.766 410 A CB 0.213 19.180 19.000 -0.055 0.000 1.003 410 A HN 0.266 nan 8.150 nan 0.000 0.497 411 H N 1.221 120.305 119.070 0.025 0.000 2.897 411 H HA 0.109 4.658 4.556 -0.011 0.000 0.347 411 H C 0.625 175.947 175.328 -0.011 0.000 1.068 411 H CA 0.486 56.547 56.048 0.022 0.000 1.426 411 H CB 0.833 30.606 29.762 0.017 0.000 1.410 411 H HN 0.742 nan 8.280 nan 0.000 0.597 412 K N 1.859 122.316 120.400 0.094 0.000 2.399 412 K HA 0.276 4.590 4.320 -0.011 0.000 0.196 412 K C 0.269 176.832 176.600 -0.063 0.000 1.117 412 K CA 0.310 56.597 56.287 0.000 0.000 0.965 412 K CB 0.904 33.387 32.500 -0.029 0.000 0.983 412 K HN 0.374 nan 8.250 nan 0.000 0.531 413 I N 3.514 124.012 120.570 -0.121 0.000 2.330 413 I HA 0.283 4.446 4.170 -0.011 0.000 0.289 413 I C -0.122 175.882 176.117 -0.188 0.000 1.001 413 I CA -0.407 60.765 61.300 -0.213 0.000 1.193 413 I CB 0.958 38.736 38.000 -0.370 0.000 1.345 413 I HN 0.061 nan 8.210 nan 0.000 0.461 414 M N 2.836 122.345 119.600 -0.151 0.000 3.385 414 M HA 0.510 4.983 4.480 -0.011 0.000 0.286 414 M C -0.007 176.224 176.300 -0.116 0.000 1.381 414 M CA -0.829 54.400 55.300 -0.120 0.000 0.813 414 M CB 1.377 33.961 32.600 -0.028 0.000 1.731 414 M HN 0.105 nan 8.290 nan 0.000 0.460 415 E N 1.270 121.422 120.200 -0.078 0.000 2.038 415 E HA 0.040 4.383 4.350 -0.011 0.000 0.195 415 E C -0.087 176.493 176.600 -0.033 0.000 1.000 415 E CA 1.508 57.868 56.400 -0.067 0.000 0.803 415 E CB 0.143 29.829 29.700 -0.024 0.000 0.750 415 E HN 0.316 nan 8.360 nan 0.000 0.448 416 K N 0.082 120.474 120.400 -0.013 0.000 2.468 416 K HA 0.276 4.590 4.320 -0.011 0.000 0.252 416 K C -0.662 175.935 176.600 -0.005 0.000 0.932 416 K CA -0.578 55.710 56.287 0.002 0.000 0.794 416 K CB 2.203 34.711 32.500 0.012 0.000 1.241 416 K HN 0.025 nan 8.250 nan 0.000 0.428 417 C N 1.459 120.756 119.300 -0.006 0.000 2.689 417 C HA 0.125 4.578 4.460 -0.011 0.000 0.409 417 C C 1.966 176.952 174.990 -0.008 0.000 1.293 417 C CA -0.068 58.945 59.018 -0.009 0.000 2.136 417 C CB -0.069 27.668 27.740 -0.005 0.000 2.719 417 C HN 0.869 nan 8.230 nan 0.000 0.644 418 T N -0.969 113.577 114.554 -0.012 0.000 3.044 418 T HA 0.298 4.641 4.350 -0.011 0.000 0.260 418 T C 0.154 174.836 174.700 -0.030 0.000 1.019 418 T CA 0.057 62.148 62.100 -0.015 0.000 0.921 418 T CB -0.103 68.758 68.868 -0.011 0.000 1.053 418 T HN 0.512 nan 8.240 nan 0.000 0.533 419 L N 1.368 122.568 121.223 -0.038 0.000 2.352 419 L HA 0.542 4.875 4.340 -0.011 0.000 0.269 419 L C -2.444 174.380 176.870 -0.076 0.000 1.034 419 L CA -3.005 51.792 54.840 -0.072 0.000 0.806 419 L CB 1.096 43.106 42.059 -0.081 0.000 1.244 419 L HN -0.136 nan 8.230 nan 0.000 0.447 420 P HA 0.043 nan 4.420 nan 0.000 0.264 420 P C -0.678 176.640 177.300 0.031 0.000 1.193 420 P CA 0.097 63.138 63.100 -0.099 0.000 0.763 420 P CB 0.266 31.782 31.700 -0.306 0.000 0.810 421 L N 2.754 124.062 121.223 0.142 0.000 2.426 421 L HA 0.067 4.400 4.340 -0.011 0.000 0.271 421 L C 1.508 178.620 176.870 0.403 0.000 1.169 421 L CA 0.369 55.324 54.840 0.192 0.000 0.836 421 L CB 0.172 42.285 42.059 0.091 0.000 1.112 421 L HN 0.444 nan 8.230 nan 0.000 0.465 422 T N 0.490 115.239 114.554 0.324 0.000 3.039 422 T HA 0.206 4.549 4.350 -0.011 0.000 0.250 422 T C 0.519 175.281 174.700 0.103 0.000 1.052 422 T CA 0.548 62.802 62.100 0.257 0.000 1.125 422 T CB 0.587 69.607 68.868 0.253 0.000 0.908 422 T HN 0.823 nan 8.240 nan 0.000 0.473 423 G N 0.474 109.332 108.800 0.096 0.000 2.646 423 G HA2 0.564 4.518 3.960 -0.011 0.000 0.291 423 G HA3 0.564 4.518 3.960 -0.011 0.000 0.291 423 G C -1.998 172.927 174.900 0.042 0.000 1.445 423 G CA -0.743 44.394 45.100 0.061 0.000 0.814 423 G HN 0.090 nan 8.290 nan 0.000 0.495 424 K N 0.428 120.845 120.400 0.029 0.000 2.244 424 K HA 0.446 4.759 4.320 -0.011 0.000 0.260 424 K C 0.104 176.739 176.600 0.059 0.000 0.951 424 K CA -0.407 55.889 56.287 0.014 0.000 0.826 424 K CB 0.800 33.263 32.500 -0.063 0.000 1.108 424 K HN 0.606 nan 8.250 nan 0.000 0.433 425 Q N 1.812 121.650 119.800 0.063 0.000 2.439 425 Q HA -0.256 4.077 4.340 -0.011 0.000 0.325 425 Q C 0.321 176.363 176.000 0.069 0.000 1.372 425 Q CA 0.638 56.487 55.803 0.077 0.000 0.909 425 Q CB -2.109 26.672 28.738 0.072 0.000 1.167 425 Q HN 0.830 nan 8.270 nan 0.000 0.418 426 C N -4.982 114.356 119.300 0.063 0.000 3.580 426 C HA 0.444 4.898 4.460 -0.011 0.000 0.337 426 C C 0.917 175.937 174.990 0.051 0.000 1.412 426 C CA -0.429 58.624 59.018 0.059 0.000 1.797 426 C CB -0.158 27.620 27.740 0.063 0.000 2.470 426 C HN 0.278 nan 8.230 nan 0.000 0.691 427 V N 3.660 123.602 119.914 0.046 0.000 2.498 427 V HA 0.230 4.343 4.120 -0.011 0.000 0.279 427 V C 0.378 176.494 176.094 0.037 0.000 1.048 427 V CA 0.649 62.970 62.300 0.036 0.000 0.967 427 V CB 0.926 32.762 31.823 0.021 0.000 0.988 427 V HN 0.481 nan 8.190 nan 0.000 0.473 428 N N 2.699 121.419 118.700 0.033 0.000 2.348 428 N HA 0.209 4.942 4.740 -0.011 0.000 0.183 428 N C 0.454 175.986 175.510 0.037 0.000 1.094 428 N CA -0.082 52.990 53.050 0.036 0.000 0.885 428 N CB 0.556 39.062 38.487 0.031 0.000 1.065 428 N HN 0.641 nan 8.380 nan 0.000 0.472 429 R N 0.488 121.006 120.500 0.030 0.000 2.643 429 R HA 0.477 4.811 4.340 -0.011 0.000 0.269 429 R C -2.051 174.271 176.300 0.035 0.000 1.037 429 R CA -0.489 55.634 56.100 0.039 0.000 0.894 429 R CB 1.242 31.552 30.300 0.017 0.000 1.238 429 R HN -0.090 nan 8.270 nan 0.000 0.459 430 I N 4.977 125.589 120.570 0.070 0.000 2.436 430 I HA 0.411 4.575 4.170 -0.011 0.000 0.289 430 I C -0.457 175.699 176.117 0.064 0.000 1.010 430 I CA -0.755 60.582 61.300 0.062 0.000 1.098 430 I CB 2.073 40.125 38.000 0.085 0.000 1.266 430 I HN 0.445 nan 8.210 nan 0.000 0.434 431 I N 5.699 126.279 120.570 0.016 0.000 2.382 431 I HA 0.370 4.533 4.170 -0.011 0.000 0.286 431 I C 0.323 176.437 176.117 -0.005 0.000 1.002 431 I CA -0.213 61.084 61.300 -0.005 0.000 1.135 431 I CB 1.841 39.821 38.000 -0.033 0.000 1.288 431 I HN 0.636 nan 8.210 nan 0.000 0.448 432 T N 1.075 115.637 114.554 0.013 0.000 2.807 432 T HA 0.280 4.623 4.350 -0.011 0.000 0.277 432 T C 0.905 175.591 174.700 -0.022 0.000 1.006 432 T CA -0.604 61.512 62.100 0.026 0.000 1.006 432 T CB 1.660 70.615 68.868 0.145 0.000 1.274 432 T HN 0.610 nan 8.240 nan 0.000 0.569 433 E N 0.468 120.632 120.200 -0.059 0.000 2.347 433 E HA -0.044 4.300 4.350 -0.011 0.000 0.196 433 E C 1.171 177.615 176.600 -0.260 0.000 1.008 433 E CA 0.873 57.137 56.400 -0.227 0.000 0.852 433 E CB -0.126 29.417 29.700 -0.262 0.000 0.783 433 E HN 0.781 nan 8.360 nan 0.000 0.505 434 K N 0.052 120.412 120.400 -0.065 0.000 2.335 434 K HA 0.384 4.697 4.320 -0.011 0.000 0.195 434 K C 0.725 177.332 176.600 0.011 0.000 1.058 434 K CA 0.670 56.939 56.287 -0.030 0.000 0.988 434 K CB 1.002 33.404 32.500 -0.164 0.000 0.880 434 K HN 0.146 nan 8.250 nan 0.000 0.513 435 A N 0.613 123.433 122.820 -0.000 0.000 2.602 435 A HA 0.618 4.931 4.320 -0.011 0.000 0.290 435 A C -1.566 175.912 177.584 -0.177 0.000 1.114 435 A CA -0.620 51.315 52.037 -0.170 0.000 0.683 435 A CB 1.777 20.514 19.000 -0.438 0.000 1.281 435 A HN -0.107 nan 8.150 nan 0.000 0.416 436 V N 0.852 120.585 119.914 -0.302 0.000 2.443 436 V HA 0.557 4.670 4.120 -0.011 0.000 0.293 436 V C -1.472 174.441 176.094 -0.301 0.000 1.021 436 V CA -0.158 62.030 62.300 -0.188 0.000 0.848 436 V CB 0.928 32.693 31.823 -0.097 0.000 0.998 436 V HN 0.657 nan 8.190 nan 0.000 0.424 437 F N 2.057 121.966 119.950 -0.068 0.000 2.469 437 F HA 0.554 5.074 4.527 -0.011 0.000 0.332 437 F C 0.467 176.241 175.800 -0.043 0.000 1.103 437 F CA -0.626 57.330 58.000 -0.074 0.000 0.979 437 F CB 1.542 40.475 39.000 -0.112 0.000 1.137 437 F HN 0.385 nan 8.300 nan 0.000 0.463 438 D N 1.675 122.181 120.400 0.177 0.000 2.283 438 D HA 0.524 5.157 4.640 -0.011 0.000 0.248 438 D C -0.761 175.610 176.300 0.118 0.000 1.072 438 D CA 0.038 54.104 54.000 0.109 0.000 0.929 438 D CB 2.063 42.911 40.800 0.079 0.000 1.182 438 D HN 0.109 nan 8.370 nan 0.000 0.433 439 V N 1.516 121.476 119.914 0.076 0.000 2.656 439 V HA 0.351 4.464 4.120 -0.011 0.000 0.307 439 V C -0.558 175.578 176.094 0.070 0.000 1.051 439 V CA -0.815 61.517 62.300 0.053 0.000 0.893 439 V CB 2.128 33.965 31.823 0.024 0.000 0.999 439 V HN 0.467 nan 8.190 nan 0.000 0.426 440 D N 1.859 122.316 120.400 0.095 0.000 2.649 440 D HA 0.402 5.035 4.640 -0.011 0.000 0.249 440 D C 1.200 177.612 176.300 0.187 0.000 1.112 440 D CA -0.717 53.353 54.000 0.115 0.000 0.850 440 D CB 1.657 42.523 40.800 0.109 0.000 1.399 440 D HN 0.561 nan 8.370 nan 0.000 0.503 441 R N 2.737 123.321 120.500 0.141 0.000 2.152 441 R HA -0.082 4.251 4.340 -0.011 0.000 0.232 441 R C 0.714 177.045 176.300 0.052 0.000 1.117 441 R CA 0.806 56.985 56.100 0.132 0.000 0.981 441 R CB -0.012 30.322 30.300 0.057 0.000 0.870 441 R HN 0.195 nan 8.270 nan 0.000 0.451 442 K N 1.352 121.789 120.400 0.062 0.000 2.214 442 K HA 0.025 4.339 4.320 -0.011 0.000 0.201 442 K C 1.849 178.539 176.600 0.151 0.000 1.049 442 K CA 1.492 57.769 56.287 -0.016 0.000 0.978 442 K CB 0.155 32.651 32.500 -0.008 0.000 0.842 442 K HN 0.427 nan 8.250 nan 0.000 0.474 443 K N -0.335 120.192 120.400 0.211 0.000 2.379 443 K HA 0.222 4.535 4.320 -0.011 0.000 0.194 443 K C 0.901 177.660 176.600 0.264 0.000 1.031 443 K CA 0.601 57.027 56.287 0.232 0.000 1.037 443 K CB 0.363 32.940 32.500 0.129 0.000 0.824 443 K HN 0.091 nan 8.250 nan 0.000 0.516 444 G N 1.481 110.447 108.800 0.276 0.000 2.475 444 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.223 444 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.223 444 G C -0.945 173.941 174.900 -0.023 0.000 1.201 444 G CA -0.419 44.634 45.100 -0.079 0.000 0.962 444 G HN 0.105 nan 8.290 nan 0.000 0.586 445 L N 0.725 121.909 121.223 -0.064 0.000 2.334 445 L HA 0.654 4.987 4.340 -0.011 0.000 0.277 445 L C 0.148 177.144 176.870 0.209 0.000 1.075 445 L CA -0.462 54.391 54.840 0.021 0.000 0.804 445 L CB 1.700 43.651 42.059 -0.179 0.000 1.174 445 L HN 0.597 nan 8.230 nan 0.000 0.438 446 T N 3.426 118.149 114.554 0.282 0.000 2.906 446 T HA 0.282 4.625 4.350 -0.011 0.000 0.302 446 T C -0.489 174.380 174.700 0.281 0.000 1.002 446 T CA -0.442 61.824 62.100 0.278 0.000 0.988 446 T CB 1.354 70.317 68.868 0.159 0.000 0.972 446 T HN 0.268 nan 8.240 nan 0.000 0.447 447 L N 6.016 127.389 121.223 0.249 0.000 2.500 447 L HA 0.370 4.703 4.340 -0.011 0.000 0.272 447 L C 0.876 177.696 176.870 -0.084 0.000 1.149 447 L CA 0.363 55.102 54.840 -0.167 0.000 0.897 447 L CB -0.248 41.709 42.059 -0.171 0.000 1.178 447 L HN 0.776 nan 8.230 nan 0.000 0.473 448 I N 0.093 120.584 120.570 -0.133 0.000 4.187 448 I HA 0.440 4.603 4.170 -0.011 0.000 0.326 448 I C 0.086 176.153 176.117 -0.083 0.000 1.302 448 I CA -0.137 61.125 61.300 -0.064 0.000 1.196 448 I CB 0.205 38.189 38.000 -0.026 0.000 1.095 448 I HN 0.495 nan 8.210 nan 0.000 0.411 449 E N 1.569 121.686 120.200 -0.137 0.000 2.383 449 E HA 0.648 4.991 4.350 -0.011 0.000 0.275 449 E C -1.862 174.663 176.600 -0.124 0.000 0.918 449 E CA -0.886 55.456 56.400 -0.097 0.000 0.764 449 E CB 3.404 33.068 29.700 -0.060 0.000 1.252 449 E HN 0.072 nan 8.360 nan 0.000 0.449 450 L N 1.798 122.983 121.223 -0.063 0.000 2.470 450 L HA 0.365 4.698 4.340 -0.011 0.000 0.268 450 L C -1.440 175.456 176.870 0.043 0.000 0.964 450 L CA -0.406 54.410 54.840 -0.039 0.000 0.839 450 L CB 1.467 43.491 42.059 -0.059 0.000 1.276 450 L HN 0.706 nan 8.230 nan 0.000 0.403 451 W N 5.684 126.923 121.300 -0.102 0.000 2.322 451 W HA 0.159 4.812 4.660 -0.011 0.000 0.328 451 W C 0.246 176.728 176.519 -0.062 0.000 1.395 451 W CA -0.107 57.193 57.345 -0.076 0.000 1.267 451 W CB 0.719 30.137 29.460 -0.070 0.000 1.259 451 W HN 0.883 nan 8.180 nan 0.000 0.560 452 E N 4.272 124.010 120.200 -0.769 0.000 2.502 452 E HA 0.261 4.604 4.350 -0.011 0.000 0.261 452 E C 0.950 177.262 176.600 -0.481 0.000 0.974 452 E CA 1.039 57.087 56.400 -0.585 0.000 0.936 452 E CB 0.611 29.936 29.700 -0.625 0.000 0.926 452 E HN 0.728 nan 8.360 nan 0.000 0.459 453 G N 2.923 111.597 108.800 -0.210 0.000 2.254 453 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.225 453 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.225 453 G C 0.053 174.952 174.900 -0.002 0.000 1.003 453 G CA 0.041 45.090 45.100 -0.086 0.000 0.622 453 G HN 0.458 nan 8.290 nan 0.000 0.507 454 L N 1.452 122.685 121.223 0.018 0.000 2.358 454 L HA 0.767 5.100 4.340 -0.011 0.000 0.268 454 L C 0.995 177.872 176.870 0.013 0.000 1.032 454 L CA -0.300 54.568 54.840 0.046 0.000 0.805 454 L CB 1.915 44.028 42.059 0.090 0.000 1.253 454 L HN 0.386 nan 8.230 nan 0.000 0.452 455 T N -2.701 111.865 114.554 0.020 0.000 2.940 455 T HA 0.333 4.676 4.350 -0.011 0.000 0.288 455 T C 0.917 175.646 174.700 0.049 0.000 1.045 455 T CA -0.779 61.334 62.100 0.023 0.000 1.018 455 T CB 1.721 70.604 68.868 0.024 0.000 1.151 455 T HN 0.165 nan 8.240 nan 0.000 0.529 456 V N 0.925 120.880 119.914 0.069 0.000 2.469 456 V HA -0.149 3.964 4.120 -0.011 0.000 0.251 456 V C 2.431 178.634 176.094 0.181 0.000 1.064 456 V CA 2.572 64.961 62.300 0.147 0.000 1.066 456 V CB -0.957 30.952 31.823 0.143 0.000 0.667 456 V HN 1.102 nan 8.190 nan 0.000 0.461 457 D N -0.500 119.963 120.400 0.105 0.000 2.183 457 D HA -0.169 4.465 4.640 -0.011 0.000 0.203 457 D C 1.757 178.117 176.300 0.099 0.000 0.969 457 D CA 1.013 55.069 54.000 0.094 0.000 0.842 457 D CB -0.059 40.773 40.800 0.052 0.000 0.957 457 D HN 0.392 nan 8.370 nan 0.000 0.484 458 D N 0.062 120.506 120.400 0.073 0.000 2.144 458 D HA -0.123 4.510 4.640 -0.011 0.000 0.199 458 D C 2.028 178.355 176.300 0.045 0.000 0.984 458 D CA 0.566 54.593 54.000 0.047 0.000 0.834 458 D CB 0.007 40.819 40.800 0.020 0.000 0.955 458 D HN 0.317 nan 8.370 nan 0.000 0.465 459 I N 1.209 121.825 120.570 0.076 0.000 2.252 459 I HA -0.169 3.994 4.170 -0.011 0.000 0.245 459 I C 2.214 178.495 176.117 0.274 0.000 1.102 459 I CA 0.874 62.214 61.300 0.066 0.000 1.385 459 I CB -0.822 37.179 38.000 0.000 0.000 1.064 459 I HN -0.013 nan 8.210 nan 0.000 0.414 460 K N 1.041 121.683 120.400 0.403 0.000 2.074 460 K HA -0.200 4.114 4.320 -0.011 0.000 0.209 460 K C 2.013 178.744 176.600 0.218 0.000 1.048 460 K CA 1.474 57.979 56.287 0.363 0.000 0.926 460 K CB -0.092 32.505 32.500 0.162 0.000 0.713 460 K HN 0.346 nan 8.250 nan 0.000 0.444 461 K N -0.162 120.338 120.400 0.167 0.000 2.288 461 K HA -0.004 4.310 4.320 -0.011 0.000 0.201 461 K C 1.580 178.327 176.600 0.244 0.000 1.048 461 K CA 0.855 57.241 56.287 0.165 0.000 0.956 461 K CB 0.212 32.778 32.500 0.111 0.000 0.746 461 K HN -0.055 nan 8.250 nan 0.000 0.461 462 S N 0.281 116.099 115.700 0.196 0.000 2.540 462 S HA 0.072 4.535 4.470 -0.011 0.000 0.218 462 S C -0.034 174.733 174.600 0.278 0.000 0.977 462 S CA -0.041 58.318 58.200 0.265 0.000 0.918 462 S CB 0.735 63.958 63.200 0.039 0.000 0.806 462 S HN 0.134 nan 8.310 nan 0.000 0.496 463 T N 0.678 115.259 114.554 0.045 0.000 2.824 463 T HA 0.448 4.791 4.350 -0.011 0.000 0.282 463 T C 0.878 175.235 174.700 -0.572 0.000 0.993 463 T CA -0.649 61.363 62.100 -0.147 0.000 0.967 463 T CB 1.704 70.647 68.868 0.126 0.000 0.960 463 T HN 0.136 nan 8.240 nan 0.000 0.441 464 G N 1.027 109.368 108.800 -0.766 0.000 3.327 464 G HA2 0.376 4.329 3.960 -0.011 0.000 0.240 464 G HA3 0.376 4.329 3.960 -0.011 0.000 0.240 464 G C 0.509 175.298 174.900 -0.184 0.000 1.222 464 G CA -0.168 44.605 45.100 -0.545 0.000 0.871 464 G HN 1.006 nan 8.290 nan 0.000 0.525 465 C N -2.138 117.084 119.300 -0.131 0.000 3.321 465 C HA 0.609 5.062 4.460 -0.011 0.000 0.329 465 C C -0.753 174.233 174.990 -0.007 0.000 1.394 465 C CA -1.497 57.471 59.018 -0.083 0.000 1.291 465 C CB 1.380 29.034 27.740 -0.143 0.000 1.606 465 C HN 0.122 nan 8.230 nan 0.000 0.463 466 D N 0.586 120.957 120.400 -0.048 0.000 2.377 466 D HA 0.683 5.316 4.640 -0.011 0.000 0.245 466 D C -0.444 175.876 176.300 0.034 0.000 1.196 466 D CA 0.485 54.425 54.000 -0.099 0.000 0.962 466 D CB 0.691 41.416 40.800 -0.124 0.000 1.127 466 D HN 0.739 nan 8.370 nan 0.000 0.471 467 F N -2.354 117.587 119.950 -0.015 0.000 2.678 467 F HA 0.647 5.168 4.527 -0.011 0.000 0.308 467 F C -0.959 174.881 175.800 0.067 0.000 1.118 467 F CA -1.492 56.526 58.000 0.029 0.000 0.959 467 F CB 0.705 39.789 39.000 0.140 0.000 1.305 467 F HN 0.307 nan 8.300 nan 0.000 0.443 468 A N 1.287 124.268 122.820 0.267 0.000 2.304 468 A HA 0.747 5.060 4.320 -0.011 0.000 0.271 468 A C -0.979 176.789 177.584 0.307 0.000 1.091 468 A CA -0.706 51.434 52.037 0.173 0.000 0.812 468 A CB 1.010 20.088 19.000 0.131 0.000 1.056 468 A HN 0.836 nan 8.150 nan 0.000 0.489 469 V N 1.698 121.726 119.914 0.191 0.000 2.384 469 V HA 0.345 4.458 4.120 -0.011 0.000 0.287 469 V C 0.741 176.899 176.094 0.107 0.000 1.020 469 V CA -0.427 61.986 62.300 0.187 0.000 0.850 469 V CB 1.395 33.308 31.823 0.150 0.000 0.987 469 V HN 1.022 nan 8.190 nan 0.000 0.436 470 S N 6.031 121.783 115.700 0.087 0.000 2.558 470 S HA 0.149 4.612 4.470 -0.011 0.000 0.288 470 S C -1.306 173.316 174.600 0.037 0.000 1.318 470 S CA -0.509 57.723 58.200 0.054 0.000 1.056 470 S CB 1.001 64.221 63.200 0.034 0.000 0.853 470 S HN 0.629 nan 8.310 nan 0.000 0.505 471 P HA 0.070 nan 4.420 nan 0.000 0.223 471 P C 0.160 177.467 177.300 0.011 0.000 1.151 471 P CA 0.849 63.961 63.100 0.019 0.000 0.787 471 P CB 0.203 31.913 31.700 0.017 0.000 0.788 472 K N -0.327 120.079 120.400 0.010 0.000 2.832 472 K HA 0.222 4.536 4.320 -0.011 0.000 0.211 472 K C 0.001 176.599 176.600 -0.004 0.000 1.112 472 K CA -0.934 55.354 56.287 0.002 0.000 1.108 472 K CB -0.620 31.882 32.500 0.002 0.000 0.899 472 K HN 0.116 nan 8.250 nan 0.000 0.464 473 L N 2.429 123.650 121.223 -0.003 0.000 2.559 473 L HA 0.116 4.449 4.340 -0.011 0.000 0.274 473 L C 0.106 176.960 176.870 -0.027 0.000 1.205 473 L CA 0.312 55.143 54.840 -0.016 0.000 0.907 473 L CB -0.004 42.050 42.059 -0.008 0.000 1.153 473 L HN 0.258 nan 8.230 nan 0.000 0.490 474 I N 2.771 123.320 120.570 -0.036 0.000 2.910 474 I HA 0.699 4.862 4.170 -0.011 0.000 0.310 474 I C -2.469 173.614 176.117 -0.057 0.000 1.043 474 I CA -2.886 58.389 61.300 -0.043 0.000 1.053 474 I CB 1.562 39.540 38.000 -0.037 0.000 1.242 474 I HN 0.389 nan 8.210 nan 0.000 0.452 475 P HA 0.109 nan 4.420 nan 0.000 0.269 475 P C -0.456 176.804 177.300 -0.067 0.000 1.209 475 P CA -0.218 62.817 63.100 -0.109 0.000 0.776 475 P CB 0.477 32.084 31.700 -0.155 0.000 0.876 476 M N 3.260 122.846 119.600 -0.023 0.000 2.269 476 M HA -0.018 4.455 4.480 -0.011 0.000 0.350 476 M C 0.281 176.625 176.300 0.073 0.000 1.429 476 M CA 0.305 55.651 55.300 0.078 0.000 1.063 476 M CB 0.177 32.942 32.600 0.275 0.000 1.841 476 M HN 0.313 nan 8.290 nan 0.000 0.455 477 Q N 3.457 123.283 119.800 0.044 0.000 2.382 477 Q HA 0.284 4.617 4.340 -0.011 0.000 0.229 477 Q C -0.913 175.124 176.000 0.062 0.000 1.006 477 Q CA 0.035 55.856 55.803 0.031 0.000 0.916 477 Q CB 1.089 29.830 28.738 0.005 0.000 1.235 477 Q HN 0.608 nan 8.270 nan 0.000 0.512 478 Q N 0.532 120.356 119.800 0.039 0.000 2.289 478 Q HA 0.287 4.621 4.340 -0.011 0.000 0.270 478 Q C -0.920 175.072 176.000 -0.012 0.000 1.038 478 Q CA -0.575 55.240 55.803 0.021 0.000 0.812 478 Q CB 2.611 31.389 28.738 0.067 0.000 1.300 478 Q HN 0.492 nan 8.270 nan 0.000 0.427 479 V N 2.630 122.511 119.914 -0.055 0.000 2.763 479 V HA -0.071 4.042 4.120 -0.011 0.000 0.306 479 V C 1.244 177.340 176.094 0.004 0.000 1.059 479 V CA 1.277 63.565 62.300 -0.020 0.000 1.138 479 V CB 1.027 32.837 31.823 -0.022 0.000 0.940 479 V HN 0.942 nan 8.190 nan 0.000 0.489 480 T N 4.658 119.239 114.554 0.045 0.000 2.684 480 T HA -0.103 4.240 4.350 -0.011 0.000 0.267 480 T C 0.981 175.739 174.700 0.096 0.000 1.036 480 T CA 1.763 63.898 62.100 0.057 0.000 1.148 480 T CB -0.348 68.552 68.868 0.053 0.000 0.863 480 T HN 0.948 nan 8.240 nan 0.000 0.436 481 T N 0.000 114.652 114.554 0.164 0.000 3.816 481 T HA 0.000 4.343 4.350 -0.011 0.000 0.228 481 T CA 0.000 62.247 62.100 0.245 0.000 1.349 481 T CB 0.000 69.120 68.868 0.419 0.000 0.612 481 T HN 0.000 nan 8.240 nan 0.000 0.658