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 2zxa_1_A DATA FIRST_RESID 7 DATA SEQUENCE RYKPDWESLR EHTVPKWFDK AKFGIFIHWG IYSVPGWATP TGELGKVPMD DATA SEQUENCE AWFFQNPYAE WYENSLRIKE SPTWEYHVKT YGENFEYEKF ADLFTAEKWD DATA SEQUENCE PQEWADLFKK AGAKYVIPTT KHHDGFCLWG TKYTDFNSVK RGPKRDLVGD DATA SEQUENCE LAKAVREAGL RFGVYYSGGL DWRFTTEPIR YPEDLSYIRP NTYEYADYAY DATA SEQUENCE KQVMELVDLY LPDVLWNDMG WPEKGKEDLK YLFAYYYNKH PEGSVNDRWG DATA SEQUENCE VPHWDFKTAE YHVNYPGDLP GYKWEFTRGI GLSFGYNRNE GPEHMLSVEQ DATA SEQUENCE LVYTLVDVVS KGGNLLLNVG PKGDGTIPDL QKERLLGLGE WLRKYGDAIY DATA SEQUENCE GTSVWERCCA KTEDGTEIRF TRKCNRIFVI FLGIPTGEKI VIEDLNLSAG DATA SEQUENCE TVRHFLTGER LSFKNVGKNL EITVPKKLLE TDSITLVLEA VE 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.230 176.300 -0.116 0.000 0.893 7 R CA 0.000 56.046 56.100 -0.089 0.000 0.921 7 R CB 0.000 30.300 30.300 0.001 0.000 0.687 8 Y N 1.571 121.866 120.300 -0.008 0.000 2.336 8 Y HA 0.272 4.825 4.550 0.006 0.000 0.331 8 Y C 1.062 176.936 175.900 -0.043 0.000 1.211 8 Y CA 0.337 58.425 58.100 -0.019 0.000 1.346 8 Y CB 0.797 39.271 38.460 0.023 0.000 1.271 8 Y HN 0.115 nan 8.280 nan 0.000 0.538 9 K N 4.011 124.456 120.400 0.074 0.000 2.139 9 K HA 0.330 4.653 4.320 0.005 0.000 0.243 9 K C -2.521 173.994 176.600 -0.141 0.000 0.983 9 K CA -2.031 54.236 56.287 -0.033 0.000 0.890 9 K CB 0.861 33.325 32.500 -0.059 0.000 1.090 9 K HN 0.313 nan 8.250 nan 0.000 0.445 10 P HA 0.020 nan 4.420 nan 0.000 0.237 10 P C -1.441 175.472 177.300 -0.646 0.000 1.788 10 P CA 0.344 63.102 63.100 -0.569 0.000 1.061 10 P CB -0.233 30.934 31.700 -0.889 0.000 1.967 11 D N 0.455 120.538 120.400 -0.528 0.000 2.769 11 D HA 0.026 4.669 4.640 0.005 0.000 0.219 11 D C 0.122 176.187 176.300 -0.391 0.000 1.245 11 D CA -0.649 53.014 54.000 -0.561 0.000 0.801 11 D CB 0.273 40.889 40.800 -0.306 0.000 1.598 11 D HN 0.002 nan 8.370 nan 0.000 0.485 12 W N 1.602 122.851 121.300 -0.085 0.000 2.331 12 W HA -0.101 4.562 4.660 0.005 0.000 0.291 12 W C 2.307 178.799 176.519 -0.044 0.000 1.214 12 W CA 0.956 58.268 57.345 -0.055 0.000 1.228 12 W CB -0.050 29.398 29.460 -0.019 0.000 1.135 12 W HN 0.621 nan 8.180 nan 0.000 0.537 13 E N 0.453 120.744 120.200 0.151 0.000 2.077 13 E HA -0.237 4.116 4.350 0.005 0.000 0.193 13 E C 2.360 178.990 176.600 0.049 0.000 0.989 13 E CA 1.756 58.208 56.400 0.086 0.000 0.800 13 E CB -0.330 29.400 29.700 0.050 0.000 0.746 13 E HN 0.090 nan 8.360 nan 0.000 0.452 14 S N -0.222 115.489 115.700 0.019 0.000 2.371 14 S HA -0.056 4.417 4.470 0.005 0.000 0.224 14 S C 1.954 176.604 174.600 0.083 0.000 1.029 14 S CA 0.736 58.954 58.200 0.031 0.000 0.978 14 S CB -0.252 62.951 63.200 0.005 0.000 0.833 14 S HN 0.347 nan 8.310 nan 0.000 0.466 15 L N 1.267 122.495 121.223 0.008 0.000 2.265 15 L HA -0.006 4.338 4.340 0.005 0.000 0.215 15 L C 2.703 179.450 176.870 -0.205 0.000 1.117 15 L CA 1.045 55.795 54.840 -0.149 0.000 0.782 15 L CB -0.468 41.415 42.059 -0.294 0.000 0.914 15 L HN 0.292 nan 8.230 nan 0.000 0.441 16 R N 1.147 121.651 120.500 0.007 0.000 2.127 16 R HA -0.200 4.143 4.340 0.005 0.000 0.238 16 R C 1.872 178.208 176.300 0.061 0.000 1.134 16 R CA 1.547 57.695 56.100 0.080 0.000 0.975 16 R CB -0.395 29.943 30.300 0.064 0.000 0.865 16 R HN 0.390 nan 8.270 nan 0.000 0.447 17 E N -0.293 119.952 120.200 0.076 0.000 2.171 17 E HA -0.212 4.141 4.350 0.005 0.000 0.197 17 E C 0.163 176.832 176.600 0.114 0.000 0.997 17 E CA 0.925 57.379 56.400 0.090 0.000 0.810 17 E CB -0.340 29.424 29.700 0.106 0.000 0.738 17 E HN 0.456 nan 8.360 nan 0.000 0.467 18 H N 1.160 120.231 119.070 0.003 0.000 2.767 18 H HA 0.074 4.634 4.556 0.006 0.000 0.316 18 H C -0.472 174.746 175.328 -0.183 0.000 1.059 18 H CA 0.545 56.457 56.048 -0.227 0.000 1.461 18 H CB 0.487 29.669 29.762 -0.967 0.000 1.475 18 H HN -0.015 nan 8.280 nan 0.000 0.531 19 T N 1.202 115.392 114.554 -0.607 0.000 2.916 19 T HA 0.195 4.548 4.350 0.005 0.000 0.292 19 T C 0.105 174.524 174.700 -0.468 0.000 1.064 19 T CA -0.963 60.922 62.100 -0.358 0.000 1.011 19 T CB 1.592 70.347 68.868 -0.188 0.000 1.152 19 T HN 0.421 nan 8.240 nan 0.000 0.510 20 V N 3.966 123.757 119.914 -0.205 0.000 2.678 20 V HA 0.174 4.297 4.120 0.005 0.000 0.304 20 V C -1.888 174.067 176.094 -0.232 0.000 1.086 20 V CA -0.890 61.315 62.300 -0.159 0.000 1.246 20 V CB -0.283 31.530 31.823 -0.015 0.000 0.861 20 V HN 0.846 nan 8.190 nan 0.000 0.491 21 P HA 0.109 nan 4.420 nan 0.000 0.272 21 P C 0.334 177.478 177.300 -0.260 0.000 1.223 21 P CA -0.330 62.613 63.100 -0.262 0.000 0.784 21 P CB 0.773 32.363 31.700 -0.182 0.000 0.923 22 K N 2.458 122.801 120.400 -0.096 0.000 2.063 22 K HA -0.145 4.178 4.320 0.005 0.000 0.208 22 K C 1.942 178.545 176.600 0.005 0.000 1.048 22 K CA 1.907 58.184 56.287 -0.017 0.000 0.928 22 K CB -0.503 32.032 32.500 0.058 0.000 0.713 22 K HN 0.654 nan 8.250 nan 0.000 0.442 23 W N 0.131 121.483 121.300 0.087 0.000 2.374 23 W HA -0.209 4.454 4.660 0.005 0.000 0.288 23 W C 1.504 178.076 176.519 0.088 0.000 1.218 23 W CA 0.353 57.750 57.345 0.087 0.000 1.245 23 W CB -0.869 28.645 29.460 0.091 0.000 1.126 23 W HN 0.076 nan 8.180 nan 0.000 0.545 24 F N 2.773 121.893 119.950 -1.383 0.000 2.163 24 F HA -0.134 4.396 4.527 0.005 0.000 0.297 24 F C 2.334 177.806 175.800 -0.548 0.000 1.094 24 F CA 2.404 59.557 58.000 -1.411 0.000 1.290 24 F CB -0.758 37.278 39.000 -1.606 0.000 1.017 24 F HN -0.206 nan 8.300 nan 0.000 0.483 25 D N 0.340 120.631 120.400 -0.181 0.000 2.123 25 D HA -0.202 4.441 4.640 0.005 0.000 0.196 25 D C 1.979 178.224 176.300 -0.091 0.000 0.992 25 D CA 1.563 55.508 54.000 -0.092 0.000 0.833 25 D CB -0.129 40.664 40.800 -0.013 0.000 0.954 25 D HN 0.284 nan 8.370 nan 0.000 0.455 26 K N -0.345 120.042 120.400 -0.022 0.000 2.305 26 K HA 0.193 4.516 4.320 0.005 0.000 0.199 26 K C 0.706 177.383 176.600 0.129 0.000 1.047 26 K CA 0.319 56.648 56.287 0.071 0.000 0.976 26 K CB 0.212 32.788 32.500 0.127 0.000 0.765 26 K HN 0.085 nan 8.250 nan 0.000 0.474 27 A N 1.481 124.362 122.820 0.101 0.000 2.407 27 A HA 0.106 4.429 4.320 0.005 0.000 0.248 27 A C 0.567 178.228 177.584 0.128 0.000 1.082 27 A CA 0.105 52.280 52.037 0.230 0.000 0.785 27 A CB 0.419 19.602 19.000 0.305 0.000 1.020 27 A HN 0.037 nan 8.150 nan 0.000 0.489 28 K N 0.690 121.234 120.400 0.239 0.000 2.438 28 K HA 0.219 4.542 4.320 0.005 0.000 0.206 28 K C -0.872 175.805 176.600 0.129 0.000 1.081 28 K CA 0.403 56.721 56.287 0.052 0.000 1.053 28 K CB 0.567 33.036 32.500 -0.052 0.000 0.908 28 K HN 0.695 nan 8.250 nan 0.000 0.556 29 F N -0.009 119.942 119.950 0.002 0.000 2.581 29 F HA 0.574 5.104 4.527 0.006 0.000 0.311 29 F C -0.858 174.728 175.800 -0.357 0.000 1.113 29 F CA -0.865 57.060 58.000 -0.124 0.000 0.935 29 F CB 2.075 41.052 39.000 -0.038 0.000 1.232 29 F HN -0.044 nan 8.300 nan 0.000 0.445 30 G N 5.499 113.791 108.800 -0.848 0.000 2.642 30 G HA2 0.616 4.579 3.960 0.005 0.000 0.293 30 G HA3 0.616 4.579 3.960 0.005 0.000 0.293 30 G C -2.026 172.260 174.900 -1.023 0.000 1.341 30 G CA -0.787 43.359 45.100 -1.590 0.000 0.916 30 G HN 0.471 nan 8.290 nan 0.000 0.474 31 I N 1.057 121.095 120.570 -0.886 0.000 2.404 31 I HA 0.403 4.576 4.170 0.005 0.000 0.293 31 I C -0.931 174.958 176.117 -0.379 0.000 0.992 31 I CA -0.905 60.015 61.300 -0.633 0.000 1.149 31 I CB 1.476 38.912 38.000 -0.940 0.000 1.315 31 I HN 0.224 nan 8.210 nan 0.000 0.446 32 F N 6.937 126.693 119.950 -0.324 0.000 2.399 32 F HA 0.549 5.079 4.527 0.005 0.000 0.334 32 F C 0.062 175.780 175.800 -0.137 0.000 1.097 32 F CA -1.489 56.395 58.000 -0.193 0.000 1.076 32 F CB 1.086 40.043 39.000 -0.073 0.000 1.162 32 F HN 0.192 nan 8.300 nan 0.000 0.495 33 I N 5.582 126.250 120.570 0.164 0.000 2.476 33 I HA 0.131 4.305 4.170 0.005 0.000 0.281 33 I C -1.228 174.886 176.117 -0.005 0.000 1.040 33 I CA -0.668 60.665 61.300 0.055 0.000 1.094 33 I CB 1.341 39.400 38.000 0.098 0.000 1.219 33 I HN 0.408 nan 8.210 nan 0.000 0.450 34 H N 5.109 124.110 119.070 -0.115 0.000 2.741 34 H HA 0.317 4.876 4.556 0.006 0.000 0.282 34 H C -1.290 174.203 175.328 0.274 0.000 1.122 34 H CA -0.139 55.864 56.048 -0.074 0.000 1.293 34 H CB 0.601 30.209 29.762 -0.256 0.000 1.415 34 H HN 0.520 nan 8.280 nan 0.000 0.472 35 W N 3.587 124.953 121.300 0.111 0.000 2.957 35 W HA 0.599 5.265 4.660 0.009 0.000 0.336 35 W C -0.558 175.777 176.519 -0.308 0.000 1.087 35 W CA -0.667 56.684 57.345 0.010 0.000 1.235 35 W CB 1.552 31.108 29.460 0.159 0.000 1.399 35 W HN 0.693 nan 8.180 nan 0.000 0.480 36 G N 3.726 111.879 108.800 -1.079 0.000 2.490 36 G HA2 0.186 4.150 3.960 0.005 0.000 0.308 36 G HA3 0.186 4.150 3.960 0.005 0.000 0.308 36 G C 0.238 173.913 174.900 -2.041 0.000 1.286 36 G CA -0.185 43.992 45.100 -1.538 0.000 0.825 36 G HN 0.995 nan 8.290 nan 0.000 0.479 37 I N -0.899 118.717 120.570 -1.590 0.000 2.916 37 I HA 0.003 4.176 4.170 0.005 0.000 0.267 37 I C 1.988 177.554 176.117 -0.918 0.000 1.263 37 I CA 1.303 61.823 61.300 -1.299 0.000 1.471 37 I CB -0.444 36.963 38.000 -0.988 0.000 1.089 37 I HN 0.521 nan 8.210 nan 0.000 0.468 38 Y N 0.525 120.576 120.300 -0.414 0.000 2.516 38 Y HA 0.201 4.755 4.550 0.006 0.000 0.291 38 Y C 2.380 178.096 175.900 -0.307 0.000 1.131 38 Y CA 0.372 58.313 58.100 -0.265 0.000 1.281 38 Y CB -1.390 37.097 38.460 0.045 0.000 1.013 38 Y HN 0.042 nan 8.280 nan 0.000 0.554 39 S N 0.301 115.770 115.700 -0.385 0.000 2.447 39 S HA -0.119 4.354 4.470 0.005 0.000 0.233 39 S C 2.056 176.631 174.600 -0.041 0.000 1.006 39 S CA 1.121 59.306 58.200 -0.026 0.000 0.957 39 S CB -0.528 62.685 63.200 0.020 0.000 0.773 39 S HN 0.374 nan 8.310 nan 0.000 0.507 40 V N 3.073 122.785 119.914 -0.336 0.000 2.229 40 V HA -0.096 4.027 4.120 0.005 0.000 0.243 40 V C -0.316 175.590 176.094 -0.313 0.000 1.042 40 V CA 1.653 63.781 62.300 -0.286 0.000 1.000 40 V CB -1.604 29.964 31.823 -0.425 0.000 0.637 40 V HN 0.371 nan 8.190 nan 0.000 0.446 41 P HA -0.056 nan 4.420 nan 0.000 0.221 41 P C 1.162 178.465 177.300 0.004 0.000 1.150 41 P CA 1.589 64.454 63.100 -0.392 0.000 0.800 41 P CB -0.323 30.773 31.700 -1.006 0.000 0.787 42 G N 0.292 109.067 108.800 -0.042 0.000 2.357 42 G HA2 -0.207 3.756 3.960 0.005 0.000 0.282 42 G HA3 -0.207 3.756 3.960 0.005 0.000 0.282 42 G C -0.741 174.152 174.900 -0.011 0.000 0.910 42 G CA 0.240 45.357 45.100 0.028 0.000 1.267 42 G HN 0.446 nan 8.290 nan 0.000 0.476 43 W N 0.316 121.559 121.300 -0.096 0.000 3.274 43 W HA 0.668 5.331 4.660 0.005 0.000 0.327 43 W C -0.403 176.077 176.519 -0.065 0.000 1.172 43 W CA -0.030 57.215 57.345 -0.167 0.000 1.217 43 W CB 1.589 30.856 29.460 -0.321 0.000 1.376 43 W HN 0.905 nan 8.180 nan 0.000 0.507 44 A N 2.018 124.280 122.820 -0.930 0.000 2.608 44 A HA 0.628 4.952 4.320 0.005 0.000 0.292 44 A C -0.626 176.261 177.584 -1.162 0.000 1.066 44 A CA -0.610 50.923 52.037 -0.839 0.000 0.676 44 A CB 1.051 19.840 19.000 -0.352 0.000 1.277 44 A HN 0.684 nan 8.150 nan 0.000 0.413 45 T N 0.995 115.057 114.554 -0.819 0.000 2.738 45 T HA 0.529 4.882 4.350 0.005 0.000 0.294 45 T C -2.309 172.086 174.700 -0.507 0.000 0.914 45 T CA -1.481 60.259 62.100 -0.601 0.000 1.052 45 T CB 0.564 69.223 68.868 -0.348 0.000 0.897 45 T HN 0.370 nan 8.240 nan 0.000 0.522 46 P HA 0.151 nan 4.420 nan 0.000 0.230 46 P C 0.762 177.869 177.300 -0.321 0.000 1.791 46 P CA -0.336 62.469 63.100 -0.490 0.000 1.020 46 P CB -0.121 31.097 31.700 -0.804 0.000 1.977 47 T N -0.287 114.082 114.554 -0.310 0.000 2.833 47 T HA 0.112 4.465 4.350 0.005 0.000 0.269 47 T C 1.113 175.729 174.700 -0.140 0.000 1.054 47 T CA 1.565 63.532 62.100 -0.222 0.000 1.135 47 T CB -0.215 68.479 68.868 -0.290 0.000 0.869 47 T HN 0.564 nan 8.240 nan 0.000 0.466 48 G N -0.032 108.679 108.800 -0.148 0.000 2.337 48 G HA2 0.310 4.273 3.960 0.005 0.000 0.298 48 G HA3 0.310 4.273 3.960 0.005 0.000 0.298 48 G C -1.985 172.888 174.900 -0.046 0.000 1.335 48 G CA -1.078 43.991 45.100 -0.051 0.000 0.875 48 G HN 0.174 nan 8.290 nan 0.000 0.579 49 E N -0.610 119.599 120.200 0.016 0.000 2.366 49 E HA 0.388 4.741 4.350 0.005 0.000 0.266 49 E C 0.177 176.807 176.600 0.049 0.000 1.051 49 E CA -0.571 55.811 56.400 -0.030 0.000 0.884 49 E CB 1.773 31.619 29.700 0.243 0.000 1.006 49 E HN 0.494 nan 8.360 nan 0.000 0.417 50 L N 2.282 123.430 121.223 -0.124 0.000 2.499 50 L HA 0.202 4.545 4.340 0.005 0.000 0.273 50 L C 1.070 177.983 176.870 0.071 0.000 1.195 50 L CA 1.727 56.454 54.840 -0.188 0.000 0.882 50 L CB 0.069 42.020 42.059 -0.179 0.000 1.133 50 L HN 0.776 nan 8.230 nan 0.000 0.483 51 G N 3.287 112.055 108.800 -0.053 0.000 2.238 51 G HA2 -0.218 3.745 3.960 0.005 0.000 0.217 51 G HA3 -0.218 3.745 3.960 0.005 0.000 0.217 51 G C 0.876 175.770 174.900 -0.009 0.000 0.996 51 G CA 0.246 45.378 45.100 0.052 0.000 0.632 51 G HN 0.571 nan 8.290 nan 0.000 0.503 52 K N -0.098 120.305 120.400 0.004 0.000 2.402 52 K HA 0.428 4.751 4.320 0.005 0.000 0.203 52 K C 0.291 176.890 176.600 -0.002 0.000 1.077 52 K CA 0.174 56.432 56.287 -0.048 0.000 1.051 52 K CB 2.115 34.565 32.500 -0.084 0.000 0.907 52 K HN 0.276 nan 8.250 nan 0.000 0.554 53 V N 5.446 125.387 119.914 0.046 0.000 2.370 53 V HA 0.179 4.303 4.120 0.005 0.000 0.279 53 V C -2.178 173.960 176.094 0.073 0.000 1.029 53 V CA -1.965 60.391 62.300 0.092 0.000 0.870 53 V CB 1.282 33.248 31.823 0.239 0.000 0.984 53 V HN 0.101 nan 8.190 nan 0.000 0.451 54 P HA 0.024 nan 4.420 nan 0.000 0.261 54 P C 0.542 177.900 177.300 0.098 0.000 1.183 54 P CA -0.153 62.979 63.100 0.053 0.000 0.761 54 P CB 0.612 32.340 31.700 0.048 0.000 0.785 55 M N 2.056 121.701 119.600 0.075 0.000 2.700 55 M HA -0.065 4.418 4.480 0.005 0.000 0.249 55 M C 0.440 176.907 176.300 0.277 0.000 1.082 55 M CA 1.156 56.524 55.300 0.115 0.000 1.077 55 M CB -1.559 31.076 32.600 0.058 0.000 1.477 55 M HN 0.343 nan 8.290 nan 0.000 0.529 56 D N -0.333 120.227 120.400 0.267 0.000 2.348 56 D HA 0.111 4.754 4.640 0.005 0.000 0.211 56 D C 1.704 178.221 176.300 0.361 0.000 0.998 56 D CA 0.792 55.018 54.000 0.376 0.000 0.873 56 D CB 0.329 41.259 40.800 0.217 0.000 0.925 56 D HN 0.350 nan 8.370 nan 0.000 0.524 57 A N -0.359 122.619 122.820 0.264 0.000 2.138 57 A HA 0.056 4.379 4.320 0.005 0.000 0.203 57 A C 1.565 179.262 177.584 0.189 0.000 1.286 57 A CA -0.501 51.671 52.037 0.225 0.000 0.929 57 A CB -0.817 18.236 19.000 0.087 0.000 0.975 57 A HN 0.334 nan 8.150 nan 0.000 0.480 58 W N 1.047 122.280 121.300 -0.112 0.000 2.283 58 W HA -0.341 4.322 4.660 0.005 0.000 0.335 58 W C 1.332 177.546 176.519 -0.508 0.000 1.313 58 W CA 2.522 59.623 57.345 -0.407 0.000 1.263 58 W CB -0.821 28.229 29.460 -0.684 0.000 1.141 58 W HN 0.381 nan 8.180 nan 0.000 0.468 59 F N -0.837 119.072 119.950 -0.068 0.000 2.451 59 F HA -0.117 4.414 4.527 0.006 0.000 0.299 59 F C 2.057 177.589 175.800 -0.448 0.000 1.101 59 F CA 1.049 58.852 58.000 -0.328 0.000 1.436 59 F CB -1.142 37.648 39.000 -0.349 0.000 1.074 59 F HN -0.226 nan 8.300 nan 0.000 0.553 60 F N -0.766 119.137 119.950 -0.079 0.000 2.512 60 F HA 0.021 4.551 4.527 0.006 0.000 0.296 60 F C 1.284 177.010 175.800 -0.123 0.000 1.110 60 F CA 0.576 58.526 58.000 -0.083 0.000 1.446 60 F CB -0.071 38.890 39.000 -0.064 0.000 1.092 60 F HN -0.119 nan 8.300 nan 0.000 0.554 61 Q N 0.339 120.090 119.800 -0.082 0.000 2.333 61 Q HA 0.131 4.474 4.340 0.005 0.000 0.365 61 Q C -0.855 174.858 176.000 -0.479 0.000 0.882 61 Q CA -0.265 55.422 55.803 -0.193 0.000 1.124 61 Q CB -0.068 28.576 28.738 -0.157 0.000 1.345 61 Q HN 0.079 nan 8.270 nan 0.000 0.409 62 N N 3.533 121.899 118.700 -0.557 0.000 2.434 62 N HA 0.021 4.765 4.740 0.005 0.000 0.268 62 N C -1.509 173.574 175.510 -0.711 0.000 1.256 62 N CA -1.019 51.478 53.050 -0.921 0.000 0.914 62 N CB 1.082 39.199 38.487 -0.617 0.000 1.088 62 N HN 0.089 nan 8.380 nan 0.000 0.478 63 P HA -0.023 nan 4.420 nan 0.000 0.245 63 P C -0.493 176.712 177.300 -0.159 0.000 1.212 63 P CA 0.468 63.247 63.100 -0.535 0.000 0.774 63 P CB 0.104 31.469 31.700 -0.558 0.000 0.999 64 Y N 0.850 120.968 120.300 -0.303 0.000 2.535 64 Y HA 0.386 4.939 4.550 0.005 0.000 0.349 64 Y C 1.904 177.839 175.900 0.058 0.000 0.992 64 Y CA -1.692 56.397 58.100 -0.018 0.000 1.248 64 Y CB 0.034 38.594 38.460 0.166 0.000 1.124 64 Y HN -0.037 nan 8.280 nan 0.000 0.520 65 A N 2.987 125.886 122.820 0.132 0.000 2.076 65 A HA -0.163 4.160 4.320 0.005 0.000 0.220 65 A C 1.917 179.595 177.584 0.156 0.000 1.160 65 A CA 1.503 53.623 52.037 0.137 0.000 0.653 65 A CB -0.274 18.748 19.000 0.036 0.000 0.801 65 A HN 0.689 nan 8.150 nan 0.000 0.455 66 E N -1.500 118.654 120.200 -0.076 0.000 2.511 66 E HA -0.157 4.196 4.350 0.005 0.000 0.196 66 E C 0.599 177.209 176.600 0.018 0.000 1.066 66 E CA 0.242 56.258 56.400 -0.640 0.000 0.871 66 E CB -0.466 28.295 29.700 -1.564 0.000 0.863 66 E HN 0.786 nan 8.360 nan 0.000 0.520 67 W N 0.364 121.798 121.300 0.223 0.000 3.388 67 W HA 0.228 4.892 4.660 0.008 0.000 0.324 67 W C 1.449 178.171 176.519 0.337 0.000 1.250 67 W CA -0.845 56.778 57.345 0.464 0.000 1.809 67 W CB -0.549 29.181 29.460 0.451 0.000 1.083 67 W HN 0.108 nan 8.180 nan 0.000 0.685 68 Y N 1.540 122.052 120.300 0.353 0.000 2.030 68 Y HA -0.428 4.125 4.550 0.005 0.000 0.272 68 Y C 2.550 178.538 175.900 0.146 0.000 1.185 68 Y CA 2.738 61.020 58.100 0.304 0.000 1.120 68 Y CB -0.331 38.375 38.460 0.409 0.000 0.955 68 Y HN 0.082 nan 8.280 nan 0.000 0.495 69 E N -0.260 120.038 120.200 0.162 0.000 2.070 69 E HA -0.332 4.022 4.350 0.005 0.000 0.197 69 E C 2.036 178.418 176.600 -0.363 0.000 1.004 69 E CA 1.591 57.785 56.400 -0.343 0.000 0.805 69 E CB -0.382 28.752 29.700 -0.945 0.000 0.744 69 E HN 0.558 nan 8.360 nan 0.000 0.451 70 N N -0.272 118.081 118.700 -0.579 0.000 2.069 70 N HA -0.137 4.606 4.740 0.005 0.000 0.191 70 N C 1.760 177.096 175.510 -0.289 0.000 1.031 70 N CA 1.982 54.604 53.050 -0.713 0.000 0.852 70 N CB -0.116 37.897 38.487 -0.790 0.000 1.018 70 N HN -0.001 nan 8.380 nan 0.000 0.423 71 S N 0.024 115.661 115.700 -0.105 0.000 2.382 71 S HA -0.104 4.369 4.470 0.005 0.000 0.228 71 S C 1.713 176.260 174.600 -0.088 0.000 1.027 71 S CA 0.724 58.877 58.200 -0.078 0.000 0.991 71 S CB -0.457 62.728 63.200 -0.024 0.000 0.823 71 S HN 0.340 nan 8.310 nan 0.000 0.469 72 L N 2.234 123.370 121.223 -0.145 0.000 2.079 72 L HA -0.030 4.313 4.340 0.005 0.000 0.210 72 L C 2.054 178.955 176.870 0.050 0.000 1.081 72 L CA 1.708 56.512 54.840 -0.060 0.000 0.752 72 L CB -0.544 41.446 42.059 -0.115 0.000 0.896 72 L HN 0.135 nan 8.230 nan 0.000 0.433 73 R N -0.750 119.697 120.500 -0.088 0.000 2.235 73 R HA 0.081 4.424 4.340 0.005 0.000 0.213 73 R C 0.384 176.594 176.300 -0.150 0.000 1.059 73 R CA 0.383 56.413 56.100 -0.117 0.000 0.997 73 R CB -0.256 29.919 30.300 -0.209 0.000 0.884 73 R HN 0.326 nan 8.270 nan 0.000 0.462 74 I N 2.997 123.478 120.570 -0.148 0.000 2.269 74 I HA 0.046 4.219 4.170 0.005 0.000 0.293 74 I C 0.028 176.045 176.117 -0.166 0.000 1.106 74 I CA -0.406 60.799 61.300 -0.159 0.000 1.248 74 I CB 0.573 38.465 38.000 -0.180 0.000 1.444 74 I HN -0.116 nan 8.210 nan 0.000 0.497 75 K N 5.003 125.178 120.400 -0.375 0.000 2.440 75 K HA 0.018 4.341 4.320 0.005 0.000 0.270 75 K C 0.335 176.675 176.600 -0.433 0.000 0.980 75 K CA -0.044 55.733 56.287 -0.850 0.000 0.953 75 K CB 0.288 32.215 32.500 -0.955 0.000 0.925 75 K HN 0.468 nan 8.250 nan 0.000 0.497 76 E N -0.156 119.831 120.200 -0.355 0.000 2.252 76 E HA -0.189 4.164 4.350 0.005 0.000 0.199 76 E C -1.220 175.460 176.600 0.134 0.000 1.352 76 E CA 0.775 57.192 56.400 0.028 0.000 0.682 76 E CB -1.050 28.616 29.700 -0.056 0.000 1.142 76 E HN 0.630 nan 8.360 nan 0.000 0.367 77 S N -0.145 115.708 115.700 0.255 0.000 2.546 77 S HA 0.671 5.144 4.470 0.005 0.000 0.274 77 S C -2.297 172.467 174.600 0.272 0.000 1.121 77 S CA -1.442 56.897 58.200 0.231 0.000 0.887 77 S CB 2.359 65.667 63.200 0.180 0.000 1.094 77 S HN -0.131 nan 8.310 nan 0.000 0.474 78 P HA -0.108 nan 4.420 nan 0.000 0.216 78 P C 1.399 178.874 177.300 0.292 0.000 1.154 78 P CA 1.818 65.102 63.100 0.307 0.000 0.865 78 P CB -0.158 31.753 31.700 0.350 0.000 0.789 79 T N -2.159 112.580 114.554 0.310 0.000 2.746 79 T HA -0.200 4.154 4.350 0.005 0.000 0.267 79 T C 1.389 176.089 174.700 -0.000 0.000 1.039 79 T CA 1.244 63.413 62.100 0.114 0.000 1.142 79 T CB -0.962 67.892 68.868 -0.023 0.000 0.866 79 T HN 0.199 nan 8.240 nan 0.000 0.444 80 W N 2.389 123.667 121.300 -0.036 0.000 2.354 80 W HA -0.120 4.542 4.660 0.004 0.000 0.315 80 W C 2.239 178.777 176.519 0.031 0.000 1.206 80 W CA 1.170 58.510 57.345 -0.007 0.000 1.290 80 W CB -0.177 29.281 29.460 -0.004 0.000 1.152 80 W HN 0.138 nan 8.180 nan 0.000 0.489 81 E N -0.610 119.635 120.200 0.076 0.000 2.058 81 E HA -0.319 4.034 4.350 0.005 0.000 0.194 81 E C 1.893 178.343 176.600 -0.251 0.000 0.997 81 E CA 1.950 58.291 56.400 -0.097 0.000 0.801 81 E CB -1.582 28.177 29.700 0.099 0.000 0.746 81 E HN 0.531 nan 8.360 nan 0.000 0.450 82 Y N 1.304 121.392 120.300 -0.352 0.000 2.165 82 Y HA -0.298 4.255 4.550 0.005 0.000 0.286 82 Y C 2.541 178.223 175.900 -0.362 0.000 1.155 82 Y CA 2.366 60.151 58.100 -0.525 0.000 1.164 82 Y CB -0.539 37.196 38.460 -1.209 0.000 0.978 82 Y HN 0.197 nan 8.280 nan 0.000 0.513 83 H N -0.826 118.020 119.070 -0.373 0.000 2.321 83 H HA -0.137 4.422 4.556 0.005 0.000 0.300 83 H C 2.143 177.275 175.328 -0.327 0.000 1.087 83 H CA 2.407 58.356 56.048 -0.165 0.000 1.319 83 H CB -0.435 29.338 29.762 0.018 0.000 1.379 83 H HN 0.237 nan 8.280 nan 0.000 0.501 84 V N 1.199 120.846 119.914 -0.445 0.000 2.427 84 V HA -0.233 3.890 4.120 0.005 0.000 0.248 84 V C 2.438 178.280 176.094 -0.420 0.000 1.051 84 V CA 2.171 64.183 62.300 -0.480 0.000 1.048 84 V CB -0.517 30.866 31.823 -0.732 0.000 0.666 84 V HN 0.573 nan 8.190 nan 0.000 0.456 85 K N -0.283 119.848 120.400 -0.448 0.000 2.217 85 K HA -0.120 4.204 4.320 0.005 0.000 0.202 85 K C 1.815 178.121 176.600 -0.489 0.000 1.051 85 K CA 1.827 57.879 56.287 -0.391 0.000 0.952 85 K CB -0.200 32.099 32.500 -0.336 0.000 0.736 85 K HN 0.460 nan 8.250 nan 0.000 0.453 86 T N -0.602 113.522 114.554 -0.717 0.000 2.983 86 T HA 0.051 4.404 4.350 0.005 0.000 0.250 86 T C 0.894 174.981 174.700 -1.021 0.000 1.037 86 T CA 0.802 62.342 62.100 -0.933 0.000 1.142 86 T CB -0.126 67.914 68.868 -1.381 0.000 0.876 86 T HN 0.286 nan 8.240 nan 0.000 0.455 87 Y N 0.635 120.543 120.300 -0.653 0.000 2.467 87 Y HA 0.483 5.037 4.550 0.006 0.000 0.259 87 Y C 1.332 176.949 175.900 -0.470 0.000 1.084 87 Y CA 0.026 57.692 58.100 -0.722 0.000 1.275 87 Y CB 0.831 38.486 38.460 -1.342 0.000 1.208 87 Y HN 0.355 nan 8.280 nan 0.000 0.511 88 G N 1.008 109.623 108.800 -0.309 0.000 2.675 88 G HA2 -0.188 3.775 3.960 0.005 0.000 0.686 88 G HA3 -0.188 3.775 3.960 0.005 0.000 0.686 88 G C 0.095 174.984 174.900 -0.019 0.000 1.215 88 G CA -0.259 44.758 45.100 -0.138 0.000 0.777 88 G HN 0.211 nan 8.290 nan 0.000 0.638 89 E N 0.314 120.515 120.200 0.002 0.000 2.130 89 E HA -0.173 4.180 4.350 0.005 0.000 0.196 89 E C 1.955 178.654 176.600 0.166 0.000 0.998 89 E CA 1.605 58.066 56.400 0.101 0.000 0.806 89 E CB -0.032 29.733 29.700 0.109 0.000 0.738 89 E HN 0.579 nan 8.360 nan 0.000 0.459 90 N N -0.416 118.360 118.700 0.127 0.000 2.434 90 N HA 0.021 4.764 4.740 0.005 0.000 0.196 90 N C -0.505 175.086 175.510 0.134 0.000 1.183 90 N CA -0.185 52.931 53.050 0.109 0.000 0.849 90 N CB 0.130 38.653 38.487 0.059 0.000 0.992 90 N HN 0.015 nan 8.380 nan 0.000 0.460 91 F N 2.141 122.116 119.950 0.042 0.000 2.308 91 F HA 0.230 4.762 4.527 0.009 0.000 0.370 91 F C -0.242 175.605 175.800 0.080 0.000 1.100 91 F CA -1.283 56.716 58.000 -0.002 0.000 1.108 91 F CB 0.418 39.363 39.000 -0.093 0.000 1.293 91 F HN -0.033 nan 8.300 nan 0.000 0.478 92 E N 4.301 124.511 120.200 0.017 0.000 2.383 92 E HA -0.023 4.330 4.350 0.005 0.000 0.264 92 E C 0.379 177.018 176.600 0.065 0.000 1.050 92 E CA -0.224 56.215 56.400 0.065 0.000 0.896 92 E CB 0.446 30.121 29.700 -0.042 0.000 0.982 92 E HN 0.725 nan 8.360 nan 0.000 0.424 93 Y N 2.121 122.475 120.300 0.091 0.000 2.114 93 Y HA -0.306 4.247 4.550 0.004 0.000 0.282 93 Y C 1.435 177.432 175.900 0.162 0.000 1.165 93 Y CA 2.286 60.502 58.100 0.194 0.000 1.148 93 Y CB 0.018 38.641 38.460 0.273 0.000 0.972 93 Y HN 0.607 nan 8.280 nan 0.000 0.504 94 E N 0.263 120.519 120.200 0.093 0.000 2.209 94 E HA -0.222 4.131 4.350 0.005 0.000 0.196 94 E C 2.001 178.566 176.600 -0.057 0.000 0.993 94 E CA 1.375 57.826 56.400 0.085 0.000 0.819 94 E CB -0.238 29.453 29.700 -0.014 0.000 0.745 94 E HN 0.420 nan 8.360 nan 0.000 0.477 95 K N -0.223 119.998 120.400 -0.299 0.000 2.280 95 K HA -0.097 4.226 4.320 0.005 0.000 0.202 95 K C 1.280 177.721 176.600 -0.265 0.000 1.047 95 K CA 0.766 56.759 56.287 -0.490 0.000 0.942 95 K CB -0.142 31.594 32.500 -1.273 0.000 0.739 95 K HN 0.170 nan 8.250 nan 0.000 0.457 96 F N 0.241 120.120 119.950 -0.118 0.000 2.269 96 F HA -0.179 4.352 4.527 0.006 0.000 0.301 96 F C 2.256 177.895 175.800 -0.269 0.000 1.082 96 F CA 0.351 58.237 58.000 -0.190 0.000 1.360 96 F CB -0.094 38.634 39.000 -0.453 0.000 1.041 96 F HN 0.131 nan 8.300 nan 0.000 0.512 97 A N -0.123 122.603 122.820 -0.156 0.000 2.024 97 A HA -0.203 4.121 4.320 0.005 0.000 0.220 97 A C 1.714 179.264 177.584 -0.057 0.000 1.164 97 A CA 1.960 53.824 52.037 -0.288 0.000 0.643 97 A CB -0.530 18.330 19.000 -0.233 0.000 0.806 97 A HN 0.248 nan 8.150 nan 0.000 0.451 98 D N -0.426 119.970 120.400 -0.006 0.000 2.323 98 D HA 0.040 4.683 4.640 0.005 0.000 0.209 98 D C 1.614 177.949 176.300 0.057 0.000 0.973 98 D CA 0.598 54.609 54.000 0.017 0.000 0.874 98 D CB -0.000 40.795 40.800 -0.008 0.000 0.930 98 D HN 0.486 nan 8.370 nan 0.000 0.521 99 L N -0.466 120.826 121.223 0.115 0.000 2.554 99 L HA 0.118 4.462 4.340 0.005 0.000 0.225 99 L C 0.631 177.593 176.870 0.154 0.000 1.104 99 L CA -0.187 54.748 54.840 0.159 0.000 0.866 99 L CB 0.069 42.288 42.059 0.267 0.000 1.047 99 L HN -0.118 nan 8.230 nan 0.000 0.468 100 F N 2.508 122.388 119.950 -0.117 0.000 2.600 100 F HA 0.067 4.596 4.527 0.004 0.000 0.345 100 F C 1.437 177.144 175.800 -0.156 0.000 1.271 100 F CA -0.468 57.404 58.000 -0.213 0.000 1.138 100 F CB -0.018 38.729 39.000 -0.421 0.000 1.449 100 F HN -0.050 nan 8.300 nan 0.000 0.645 101 T N 1.591 116.041 114.554 -0.173 0.000 3.014 101 T HA 0.327 4.680 4.350 0.005 0.000 0.250 101 T C 1.409 175.950 174.700 -0.266 0.000 1.060 101 T CA 0.368 62.342 62.100 -0.210 0.000 1.040 101 T CB -0.201 68.638 68.868 -0.047 0.000 0.971 101 T HN 1.069 nan 8.240 nan 0.000 0.497 102 A N 1.858 124.512 122.820 -0.276 0.000 2.799 102 A HA -0.269 4.054 4.320 0.005 0.000 0.287 102 A C 1.424 179.061 177.584 0.087 0.000 1.484 102 A CA 1.293 53.288 52.037 -0.070 0.000 0.813 102 A CB -2.278 16.570 19.000 -0.254 0.000 1.009 102 A HN 0.697 nan 8.150 nan 0.000 0.545 103 E N -0.014 120.221 120.200 0.059 0.000 2.147 103 E HA -0.228 4.126 4.350 0.005 0.000 0.199 103 E C 1.090 177.749 176.600 0.097 0.000 1.005 103 E CA 1.707 58.148 56.400 0.068 0.000 0.810 103 E CB -0.180 29.552 29.700 0.053 0.000 0.736 103 E HN 0.889 nan 8.360 nan 0.000 0.460 104 K N -0.010 120.470 120.400 0.135 0.000 2.576 104 K HA 0.063 4.386 4.320 0.005 0.000 0.209 104 K C -0.256 176.454 176.600 0.183 0.000 1.049 104 K CA -0.449 55.914 56.287 0.126 0.000 1.140 104 K CB 0.031 32.599 32.500 0.112 0.000 0.871 104 K HN 0.024 nan 8.250 nan 0.000 0.479 105 W N 2.473 123.757 121.300 -0.027 0.000 2.316 105 W HA 0.147 4.810 4.660 0.005 0.000 0.311 105 W C -0.604 175.792 176.519 -0.206 0.000 1.217 105 W CA -0.498 56.767 57.345 -0.132 0.000 1.199 105 W CB 0.750 30.150 29.460 -0.099 0.000 1.202 105 W HN 0.010 nan 8.180 nan 0.000 0.528 106 D N 8.424 128.393 120.400 -0.717 0.000 2.346 106 D HA 0.222 4.865 4.640 0.005 0.000 0.255 106 D C -1.438 174.205 176.300 -1.094 0.000 1.276 106 D CA -2.074 51.459 54.000 -0.778 0.000 0.941 106 D CB 1.867 42.455 40.800 -0.354 0.000 1.199 106 D HN 0.099 nan 8.370 nan 0.000 0.537 107 P HA -0.204 nan 4.420 nan 0.000 0.216 107 P C 1.297 178.309 177.300 -0.479 0.000 1.150 107 P CA 0.980 63.432 63.100 -1.080 0.000 0.843 107 P CB 0.600 31.665 31.700 -1.058 0.000 0.787 108 Q N 0.223 119.788 119.800 -0.392 0.000 2.170 108 Q HA -0.143 4.201 4.340 0.005 0.000 0.203 108 Q C 2.188 178.085 176.000 -0.171 0.000 0.976 108 Q CA 1.305 56.979 55.803 -0.215 0.000 0.858 108 Q CB -0.470 28.164 28.738 -0.174 0.000 0.907 108 Q HN 0.497 nan 8.270 nan 0.000 0.433 109 E N -0.879 119.203 120.200 -0.196 0.000 2.077 109 E HA -0.200 4.154 4.350 0.005 0.000 0.193 109 E C 1.779 178.332 176.600 -0.079 0.000 0.989 109 E CA 0.847 57.181 56.400 -0.110 0.000 0.800 109 E CB -0.150 29.508 29.700 -0.070 0.000 0.746 109 E HN 0.382 nan 8.360 nan 0.000 0.452 110 W N 0.905 121.973 121.300 -0.387 0.000 2.354 110 W HA -0.100 4.563 4.660 0.006 0.000 0.315 110 W C 2.637 178.594 176.519 -0.937 0.000 1.206 110 W CA 1.092 58.017 57.345 -0.699 0.000 1.290 110 W CB -1.138 28.058 29.460 -0.440 0.000 1.152 110 W HN 0.073 nan 8.180 nan 0.000 0.489 111 A N -0.368 122.364 122.820 -0.148 0.000 1.940 111 A HA -0.270 4.054 4.320 0.005 0.000 0.219 111 A C 1.733 179.294 177.584 -0.038 0.000 1.176 111 A CA 2.328 54.381 52.037 0.025 0.000 0.631 111 A CB -1.090 17.961 19.000 0.085 0.000 0.814 111 A HN 0.335 nan 8.150 nan 0.000 0.446 112 D N -0.877 119.466 120.400 -0.095 0.000 2.097 112 D HA -0.138 4.505 4.640 0.005 0.000 0.197 112 D C 1.817 178.073 176.300 -0.073 0.000 0.984 112 D CA 1.291 55.254 54.000 -0.062 0.000 0.826 112 D CB -0.115 40.646 40.800 -0.065 0.000 0.973 112 D HN 0.285 nan 8.370 nan 0.000 0.460 113 L N -0.271 120.843 121.223 -0.181 0.000 2.083 113 L HA -0.070 4.274 4.340 0.005 0.000 0.209 113 L C 1.691 178.547 176.870 -0.023 0.000 1.083 113 L CA 1.634 56.383 54.840 -0.151 0.000 0.752 113 L CB -0.809 41.092 42.059 -0.264 0.000 0.899 113 L HN 0.175 nan 8.230 nan 0.000 0.433 114 F N -0.365 119.594 119.950 0.014 0.000 2.234 114 F HA -0.135 4.395 4.527 0.005 0.000 0.299 114 F C 2.535 178.320 175.800 -0.026 0.000 1.087 114 F CA 0.983 58.965 58.000 -0.030 0.000 1.340 114 F CB -0.325 38.652 39.000 -0.038 0.000 1.031 114 F HN 0.081 nan 8.300 nan 0.000 0.500 115 K N 1.222 121.725 120.400 0.171 0.000 2.062 115 K HA -0.118 4.205 4.320 0.005 0.000 0.205 115 K C 1.885 178.545 176.600 0.100 0.000 1.051 115 K CA 1.057 57.407 56.287 0.106 0.000 0.941 115 K CB 0.028 32.569 32.500 0.069 0.000 0.719 115 K HN 0.105 nan 8.250 nan 0.000 0.440 116 K N -0.008 120.444 120.400 0.086 0.000 2.097 116 K HA -0.056 4.267 4.320 0.005 0.000 0.205 116 K C 1.909 178.594 176.600 0.140 0.000 1.050 116 K CA 1.059 57.399 56.287 0.088 0.000 0.938 116 K CB -0.049 32.485 32.500 0.056 0.000 0.718 116 K HN 0.153 nan 8.250 nan 0.000 0.442 117 A N 0.577 123.500 122.820 0.172 0.000 2.216 117 A HA 0.036 4.359 4.320 0.005 0.000 0.214 117 A C 1.510 179.321 177.584 0.380 0.000 1.160 117 A CA 1.246 53.437 52.037 0.257 0.000 0.725 117 A CB -0.578 18.591 19.000 0.282 0.000 0.784 117 A HN 0.478 nan 8.150 nan 0.000 0.472 118 G N -2.608 106.376 108.800 0.305 0.000 2.175 118 G HA2 0.109 4.072 3.960 0.005 0.000 0.244 118 G HA3 0.109 4.072 3.960 0.005 0.000 0.244 118 G C 0.384 175.516 174.900 0.387 0.000 0.982 118 G CA 0.274 45.631 45.100 0.428 0.000 0.641 118 G HN 1.602 nan 8.290 nan 0.000 0.527 119 A N -0.199 122.599 122.820 -0.036 0.000 2.371 119 A HA 0.712 5.036 4.320 0.005 0.000 0.257 119 A C 1.175 178.691 177.584 -0.114 0.000 1.089 119 A CA 0.385 52.138 52.037 -0.474 0.000 0.794 119 A CB 0.521 19.045 19.000 -0.793 0.000 1.029 119 A HN 0.123 nan 8.150 nan 0.000 0.488 120 K N 0.150 120.527 120.400 -0.039 0.000 2.373 120 K HA 0.186 4.510 4.320 0.005 0.000 0.200 120 K C -0.827 175.935 176.600 0.270 0.000 1.054 120 K CA 0.546 56.926 56.287 0.155 0.000 1.065 120 K CB 0.114 32.787 32.500 0.289 0.000 0.886 120 K HN 0.804 nan 8.250 nan 0.000 0.546 121 Y N -3.430 116.857 120.300 -0.022 0.000 2.624 121 Y HA 0.622 5.175 4.550 0.005 0.000 0.334 121 Y C -1.045 174.809 175.900 -0.076 0.000 1.155 121 Y CA -1.516 56.596 58.100 0.020 0.000 1.046 121 Y CB 1.109 39.665 38.460 0.161 0.000 1.316 121 Y HN -0.319 nan 8.280 nan 0.000 0.457 122 V N 3.319 123.304 119.914 0.117 0.000 2.760 122 V HA 0.567 4.690 4.120 0.005 0.000 0.309 122 V C -0.725 175.346 176.094 -0.039 0.000 1.077 122 V CA -0.847 61.421 62.300 -0.053 0.000 0.910 122 V CB 1.990 33.845 31.823 0.053 0.000 1.008 122 V HN 0.737 nan 8.190 nan 0.000 0.424 123 I N 6.087 126.614 120.570 -0.072 0.000 2.517 123 I HA 0.399 4.572 4.170 0.005 0.000 0.280 123 I C -2.771 173.415 176.117 0.116 0.000 1.061 123 I CA -1.511 59.764 61.300 -0.042 0.000 1.091 123 I CB 2.713 40.715 38.000 0.003 0.000 1.205 123 I HN 0.420 nan 8.210 nan 0.000 0.459 124 P HA 0.235 nan 4.420 nan 0.000 0.287 124 P C -0.410 176.959 177.300 0.116 0.000 1.270 124 P CA -0.418 62.774 63.100 0.154 0.000 0.844 124 P CB 1.301 33.193 31.700 0.321 0.000 1.068 125 T N -1.769 112.761 114.554 -0.039 0.000 2.751 125 T HA 0.144 4.497 4.350 0.005 0.000 0.290 125 T C 1.386 176.222 174.700 0.226 0.000 0.919 125 T CA -0.004 62.048 62.100 -0.081 0.000 1.136 125 T CB -0.714 67.942 68.868 -0.353 0.000 0.875 125 T HN 0.531 nan 8.240 nan 0.000 0.532 126 T N -0.288 114.487 114.554 0.368 0.000 3.054 126 T HA 0.159 4.512 4.350 0.005 0.000 0.259 126 T C 0.497 175.538 174.700 0.568 0.000 1.092 126 T CA 0.084 62.440 62.100 0.425 0.000 1.121 126 T CB 0.008 69.028 68.868 0.255 0.000 0.912 126 T HN 0.696 nan 8.240 nan 0.000 0.489 127 K N 0.355 121.028 120.400 0.454 0.000 2.587 127 K HA 0.191 4.515 4.320 0.005 0.000 0.256 127 K C -1.651 175.068 176.600 0.198 0.000 0.974 127 K CA -0.673 55.800 56.287 0.311 0.000 0.855 127 K CB 1.450 34.111 32.500 0.269 0.000 1.292 127 K HN 0.298 nan 8.250 nan 0.000 0.444 128 H N 1.851 120.977 119.070 0.093 0.000 2.669 128 H HA 0.232 4.791 4.556 0.005 0.000 0.318 128 H C 0.811 176.032 175.328 -0.178 0.000 1.429 128 H CA -0.074 55.936 56.048 -0.063 0.000 1.460 128 H CB 1.036 30.731 29.762 -0.111 0.000 1.784 128 H HN 0.706 nan 8.280 nan 0.000 0.750 129 H N 0.303 118.914 119.070 -0.764 0.000 2.466 129 H HA -0.160 4.399 4.556 0.005 0.000 0.297 129 H C 1.347 176.048 175.328 -1.045 0.000 1.113 129 H CA 1.520 56.862 56.048 -1.176 0.000 1.273 129 H CB -0.454 28.077 29.762 -2.051 0.000 1.371 129 H HN 0.579 nan 8.280 nan 0.000 0.528 130 D N -0.579 119.658 120.400 -0.272 0.000 2.371 130 D HA 0.008 4.651 4.640 0.005 0.000 0.221 130 D C 1.774 178.304 176.300 0.383 0.000 0.986 130 D CA 0.895 55.013 54.000 0.197 0.000 0.899 130 D CB -0.539 40.579 40.800 0.531 0.000 0.902 130 D HN 0.439 nan 8.370 nan 0.000 0.530 131 G N -0.265 108.701 108.800 0.275 0.000 2.184 131 G HA2 -0.316 3.647 3.960 0.005 0.000 0.264 131 G HA3 -0.316 3.647 3.960 0.005 0.000 0.264 131 G C -0.008 175.194 174.900 0.503 0.000 0.975 131 G CA 0.175 45.522 45.100 0.412 0.000 0.642 131 G HN 0.460 nan 8.290 nan 0.000 0.536 132 F N 2.155 122.253 119.950 0.246 0.000 2.467 132 F HA 0.548 5.077 4.527 0.004 0.000 0.362 132 F C 0.799 176.568 175.800 -0.053 0.000 1.090 132 F CA -0.721 57.156 58.000 -0.205 0.000 1.202 132 F CB 0.518 39.191 39.000 -0.544 0.000 1.113 132 F HN 0.186 nan 8.300 nan 0.000 0.541 133 C N 7.703 126.559 119.300 -0.740 0.000 2.319 133 C HA 0.332 4.795 4.460 0.005 0.000 0.335 133 C C 0.845 175.535 174.990 -0.500 0.000 1.274 133 C CA -0.903 57.857 59.018 -0.429 0.000 1.806 133 C CB 0.533 27.845 27.740 -0.714 0.000 2.329 133 C HN 0.795 nan 8.230 nan 0.000 0.524 134 L N 2.786 124.054 121.223 0.075 0.000 2.672 134 L HA 0.208 4.551 4.340 0.005 0.000 0.236 134 L C 0.078 177.131 176.870 0.306 0.000 1.186 134 L CA 0.566 55.487 54.840 0.135 0.000 0.977 134 L CB -1.054 41.135 42.059 0.217 0.000 1.203 134 L HN 0.899 nan 8.230 nan 0.000 0.448 135 W N -3.518 117.773 121.300 -0.016 0.000 3.075 135 W HA 0.660 5.328 4.660 0.013 0.000 0.334 135 W C 0.458 177.002 176.519 0.043 0.000 1.243 135 W CA -1.577 55.818 57.345 0.082 0.000 1.170 135 W CB 0.602 30.200 29.460 0.231 0.000 1.452 135 W HN -0.175 nan 8.180 nan 0.000 0.572 136 G N 2.220 111.068 108.800 0.080 0.000 3.003 136 G HA2 0.297 4.260 3.960 0.005 0.000 0.266 136 G HA3 0.297 4.260 3.960 0.005 0.000 0.266 136 G C 0.109 174.852 174.900 -0.262 0.000 0.755 136 G CA 0.287 45.320 45.100 -0.112 0.000 2.061 136 G HN 0.660 nan 8.290 nan 0.000 0.599 137 T N -0.214 113.894 114.554 -0.742 0.000 2.856 137 T HA 0.141 4.495 4.350 0.005 0.000 0.306 137 T C 1.647 176.138 174.700 -0.348 0.000 1.062 137 T CA 0.005 61.757 62.100 -0.581 0.000 1.083 137 T CB 0.601 68.947 68.868 -0.869 0.000 0.984 137 T HN 0.579 nan 8.240 nan 0.000 0.542 138 K N 2.003 122.121 120.400 -0.470 0.000 2.374 138 K HA 0.073 4.396 4.320 0.005 0.000 0.196 138 K C 0.421 176.699 176.600 -0.536 0.000 1.023 138 K CA 0.339 56.305 56.287 -0.535 0.000 1.103 138 K CB 0.069 32.209 32.500 -0.600 0.000 0.848 138 K HN 0.731 nan 8.250 nan 0.000 0.528 139 Y N 1.073 121.400 120.300 0.044 0.000 2.457 139 Y HA 0.202 4.755 4.550 0.005 0.000 0.263 139 Y C 0.398 176.473 175.900 0.292 0.000 1.164 139 Y CA -0.411 57.793 58.100 0.173 0.000 1.274 139 Y CB 1.079 39.652 38.460 0.188 0.000 1.097 139 Y HN 0.026 nan 8.280 nan 0.000 0.523 140 T N -1.023 113.675 114.554 0.239 0.000 3.087 140 T HA 0.107 4.460 4.350 0.005 0.000 0.351 140 T C -0.477 174.267 174.700 0.074 0.000 1.520 140 T CA -0.626 61.601 62.100 0.211 0.000 1.111 140 T CB 1.122 70.198 68.868 0.347 0.000 1.353 140 T HN 0.001 nan 8.240 nan 0.000 0.481 141 D N 1.719 122.174 120.400 0.092 0.000 2.355 141 D HA 0.082 4.725 4.640 0.005 0.000 0.218 141 D C 0.363 176.760 176.300 0.161 0.000 1.004 141 D CA 0.406 54.452 54.000 0.077 0.000 0.880 141 D CB 0.121 40.968 40.800 0.079 0.000 0.911 141 D HN 0.382 nan 8.370 nan 0.000 0.528 142 F N 2.950 122.899 119.950 -0.002 0.000 2.626 142 F HA 0.166 4.695 4.527 0.002 0.000 0.353 142 F C 0.026 175.682 175.800 -0.239 0.000 1.230 142 F CA -0.843 57.194 58.000 0.062 0.000 1.298 142 F CB -0.866 38.221 39.000 0.145 0.000 1.670 142 F HN -0.139 nan 8.300 nan 0.000 0.633 143 N N -1.525 116.886 118.700 -0.483 0.000 2.732 143 N HA 0.239 4.982 4.740 0.005 0.000 0.259 143 N C 0.137 175.266 175.510 -0.635 0.000 1.402 143 N CA -0.286 52.205 53.050 -0.933 0.000 0.829 143 N CB 0.876 39.020 38.487 -0.572 0.000 1.495 143 N HN -0.094 nan 8.380 nan 0.000 0.511 144 S N -1.069 114.299 115.700 -0.554 0.000 2.555 144 S HA -0.023 4.450 4.470 0.005 0.000 0.230 144 S C 1.138 175.714 174.600 -0.040 0.000 0.978 144 S CA 0.431 58.587 58.200 -0.073 0.000 0.934 144 S CB -0.432 62.754 63.200 -0.024 0.000 0.766 144 S HN 0.366 nan 8.310 nan 0.000 0.533 145 V N 1.455 121.327 119.914 -0.070 0.000 2.649 145 V HA 0.075 4.198 4.120 0.005 0.000 0.248 145 V C 2.462 178.548 176.094 -0.013 0.000 1.054 145 V CA 1.214 63.499 62.300 -0.025 0.000 1.073 145 V CB -0.276 31.535 31.823 -0.020 0.000 0.699 145 V HN 0.465 nan 8.190 nan 0.000 0.463 146 K N -0.568 119.821 120.400 -0.018 0.000 2.262 146 K HA 0.134 4.457 4.320 0.005 0.000 0.200 146 K C 0.901 177.530 176.600 0.048 0.000 1.049 146 K CA 0.391 56.685 56.287 0.012 0.000 0.979 146 K CB 0.295 32.802 32.500 0.011 0.000 0.773 146 K HN 0.285 nan 8.250 nan 0.000 0.474 147 R N -0.748 119.802 120.500 0.083 0.000 3.029 147 R HA 0.328 4.672 4.340 0.005 0.000 0.239 147 R C 0.942 177.297 176.300 0.091 0.000 1.351 147 R CA -0.032 56.140 56.100 0.120 0.000 1.052 147 R CB -0.195 30.244 30.300 0.232 0.000 1.354 147 R HN 0.186 nan 8.270 nan 0.000 0.499 148 G N 1.603 110.436 108.800 0.054 0.000 2.693 148 G HA2 -0.337 3.627 3.960 0.005 0.000 0.354 148 G HA3 -0.337 3.627 3.960 0.005 0.000 0.354 148 G C -1.447 173.394 174.900 -0.099 0.000 1.207 148 G CA 0.929 46.014 45.100 -0.025 0.000 0.958 148 G HN 0.489 nan 8.290 nan 0.000 0.560 149 P HA 0.086 nan 4.420 nan 0.000 0.222 149 P C 0.456 177.705 177.300 -0.085 0.000 1.147 149 P CA 1.400 64.369 63.100 -0.219 0.000 0.790 149 P CB -0.008 31.448 31.700 -0.406 0.000 0.780 150 K N -0.763 119.609 120.400 -0.046 0.000 3.148 150 K HA -0.215 4.108 4.320 0.005 0.000 0.267 150 K C 0.145 176.746 176.600 0.003 0.000 0.996 150 K CA 0.668 56.949 56.287 -0.011 0.000 0.737 150 K CB -1.596 30.901 32.500 -0.004 0.000 1.308 150 K HN 0.409 nan 8.250 nan 0.000 0.470 151 R N 0.825 121.328 120.500 0.004 0.000 2.643 151 R HA 0.145 4.488 4.340 0.005 0.000 0.269 151 R C -1.715 174.631 176.300 0.075 0.000 1.037 151 R CA -0.732 55.401 56.100 0.054 0.000 0.894 151 R CB 1.421 31.772 30.300 0.084 0.000 1.238 151 R HN 0.037 nan 8.270 nan 0.000 0.459 152 D N 4.777 125.257 120.400 0.133 0.000 2.435 152 D HA 0.120 4.763 4.640 0.005 0.000 0.230 152 D C 1.045 177.479 176.300 0.223 0.000 1.215 152 D CA -0.167 53.945 54.000 0.186 0.000 0.947 152 D CB 0.601 41.543 40.800 0.237 0.000 1.048 152 D HN 0.564 nan 8.370 nan 0.000 0.512 153 L N 2.859 124.185 121.223 0.171 0.000 2.017 153 L HA -0.159 4.184 4.340 0.005 0.000 0.208 153 L C 2.378 179.421 176.870 0.288 0.000 1.073 153 L CA 0.581 55.529 54.840 0.180 0.000 0.745 153 L CB -0.472 41.530 42.059 -0.095 0.000 0.894 153 L HN 0.296 nan 8.230 nan 0.000 0.432 154 V N 0.611 120.650 119.914 0.209 0.000 2.287 154 V HA -0.231 3.892 4.120 0.005 0.000 0.248 154 V C 2.693 178.665 176.094 -0.203 0.000 1.053 154 V CA 2.140 64.488 62.300 0.080 0.000 1.027 154 V CB -1.368 30.427 31.823 -0.047 0.000 0.646 154 V HN 0.575 nan 8.190 nan 0.000 0.447 155 G N -0.287 108.420 108.800 -0.155 0.000 2.446 155 G HA2 -0.269 3.694 3.960 0.005 0.000 0.217 155 G HA3 -0.269 3.694 3.960 0.005 0.000 0.217 155 G C 1.229 176.114 174.900 -0.025 0.000 1.168 155 G CA 1.128 46.189 45.100 -0.065 0.000 0.771 155 G HN 0.515 nan 8.290 nan 0.000 0.551 156 D N -0.138 120.318 120.400 0.095 0.000 2.178 156 D HA -0.055 4.588 4.640 0.005 0.000 0.202 156 D C 2.311 178.607 176.300 -0.006 0.000 0.974 156 D CA 0.382 54.412 54.000 0.049 0.000 0.841 156 D CB -0.141 40.725 40.800 0.109 0.000 0.953 156 D HN 0.264 nan 8.370 nan 0.000 0.478 157 L N 0.615 121.922 121.223 0.140 0.000 2.131 157 L HA 0.118 4.461 4.340 0.005 0.000 0.206 157 L C 2.071 178.840 176.870 -0.168 0.000 1.087 157 L CA 1.172 56.105 54.840 0.155 0.000 0.767 157 L CB -0.680 41.677 42.059 0.496 0.000 0.917 157 L HN -0.054 nan 8.230 nan 0.000 0.441 158 A N -0.292 122.163 122.820 -0.608 0.000 1.908 158 A HA -0.251 4.073 4.320 0.005 0.000 0.218 158 A C 2.307 179.609 177.584 -0.471 0.000 1.181 158 A CA 2.069 53.369 52.037 -1.229 0.000 0.627 158 A CB -0.489 17.750 19.000 -1.268 0.000 0.818 158 A HN 0.496 nan 8.150 nan 0.000 0.445 159 K N -0.335 119.914 120.400 -0.253 0.000 2.026 159 K HA -0.063 4.260 4.320 0.005 0.000 0.208 159 K C 2.365 178.899 176.600 -0.109 0.000 1.048 159 K CA 1.211 57.416 56.287 -0.136 0.000 0.929 159 K CB -0.383 32.064 32.500 -0.088 0.000 0.713 159 K HN 0.429 nan 8.250 nan 0.000 0.439 160 A N 1.131 123.885 122.820 -0.110 0.000 1.908 160 A HA -0.141 4.182 4.320 0.005 0.000 0.218 160 A C 2.425 180.007 177.584 -0.003 0.000 1.181 160 A CA 1.560 53.551 52.037 -0.076 0.000 0.627 160 A CB -0.777 18.152 19.000 -0.119 0.000 0.818 160 A HN 0.082 nan 8.150 nan 0.000 0.445 161 V N -0.339 119.603 119.914 0.046 0.000 2.295 161 V HA -0.282 3.841 4.120 0.005 0.000 0.246 161 V C 2.665 178.808 176.094 0.082 0.000 1.049 161 V CA 2.424 64.813 62.300 0.148 0.000 1.024 161 V CB -0.780 31.220 31.823 0.295 0.000 0.648 161 V HN 0.541 nan 8.190 nan 0.000 0.447 162 R N -0.320 120.190 120.500 0.017 0.000 2.083 162 R HA -0.158 4.185 4.340 0.005 0.000 0.237 162 R C 2.414 178.713 176.300 -0.002 0.000 1.137 162 R CA 1.528 57.632 56.100 0.005 0.000 0.951 162 R CB -0.348 29.934 30.300 -0.030 0.000 0.851 162 R HN 0.446 nan 8.270 nan 0.000 0.434 163 E N 0.238 120.428 120.200 -0.017 0.000 2.097 163 E HA -0.183 4.171 4.350 0.005 0.000 0.196 163 E C 1.738 178.334 176.600 -0.007 0.000 1.000 163 E CA 1.592 57.980 56.400 -0.020 0.000 0.804 163 E CB -0.316 29.362 29.700 -0.036 0.000 0.740 163 E HN 0.387 nan 8.360 nan 0.000 0.454 164 A N -0.300 122.526 122.820 0.010 0.000 2.239 164 A HA 0.179 4.502 4.320 0.005 0.000 0.209 164 A C 1.633 179.233 177.584 0.027 0.000 1.171 164 A CA 1.264 53.314 52.037 0.022 0.000 0.768 164 A CB -0.421 18.609 19.000 0.050 0.000 0.790 164 A HN 0.304 nan 8.150 nan 0.000 0.478 165 G N -1.752 107.060 108.800 0.021 0.000 2.136 165 G HA2 -0.201 3.763 3.960 0.005 0.000 0.242 165 G HA3 -0.201 3.763 3.960 0.005 0.000 0.242 165 G C -0.024 174.891 174.900 0.026 0.000 0.989 165 G CA 0.326 45.435 45.100 0.014 0.000 0.682 165 G HN 0.453 nan 8.290 nan 0.000 0.522 166 L N 0.397 121.654 121.223 0.057 0.000 2.334 166 L HA 0.634 4.978 4.340 0.005 0.000 0.275 166 L C 1.003 177.925 176.870 0.087 0.000 1.036 166 L CA -1.357 53.534 54.840 0.085 0.000 0.807 166 L CB 0.979 43.120 42.059 0.137 0.000 1.231 166 L HN -0.028 nan 8.230 nan 0.000 0.438 167 R N 1.379 121.907 120.500 0.047 0.000 2.543 167 R HA 0.253 4.597 4.340 0.005 0.000 0.277 167 R C -0.957 175.476 176.300 0.223 0.000 1.074 167 R CA -0.065 56.011 56.100 -0.039 0.000 1.076 167 R CB 0.578 30.610 30.300 -0.448 0.000 0.993 167 R HN 0.334 nan 8.270 nan 0.000 0.459 168 F N 0.447 120.442 119.950 0.075 0.000 2.493 168 F HA 0.567 5.097 4.527 0.004 0.000 0.329 168 F C -0.032 175.908 175.800 0.234 0.000 1.126 168 F CA -0.384 57.714 58.000 0.163 0.000 0.937 168 F CB 1.808 40.886 39.000 0.129 0.000 1.146 168 F HN 0.557 nan 8.300 nan 0.000 0.442 169 G N 3.357 111.943 108.800 -0.358 0.000 2.714 169 G HA2 0.649 4.612 3.960 0.005 0.000 0.292 169 G HA3 0.649 4.612 3.960 0.005 0.000 0.292 169 G C -1.771 172.879 174.900 -0.415 0.000 1.308 169 G CA -0.699 44.325 45.100 -0.126 0.000 0.964 169 G HN 0.994 nan 8.290 nan 0.000 0.484 170 V N -2.104 117.789 119.914 -0.036 0.000 2.735 170 V HA 0.738 4.862 4.120 0.005 0.000 0.310 170 V C -1.118 175.140 176.094 0.273 0.000 1.061 170 V CA -1.300 61.019 62.300 0.032 0.000 0.913 170 V CB 1.303 33.163 31.823 0.062 0.000 1.005 170 V HN 0.827 nan 8.190 nan 0.000 0.428 171 Y N 4.652 125.059 120.300 0.179 0.000 2.330 171 Y HA 0.734 5.287 4.550 0.004 0.000 0.336 171 Y C -1.253 174.829 175.900 0.303 0.000 1.036 171 Y CA -0.723 57.552 58.100 0.292 0.000 1.125 171 Y CB 1.645 40.217 38.460 0.187 0.000 1.194 171 Y HN 0.866 nan 8.280 nan 0.000 0.469 172 Y N 4.104 124.232 120.300 -0.286 0.000 2.457 172 Y HA 0.344 4.896 4.550 0.004 0.000 0.343 172 Y C -0.802 174.917 175.900 -0.302 0.000 0.994 172 Y CA -0.898 57.150 58.100 -0.088 0.000 1.031 172 Y CB 2.023 40.528 38.460 0.074 0.000 1.246 172 Y HN 0.585 nan 8.280 nan 0.000 0.449 173 S N 4.030 119.339 115.700 -0.651 0.000 3.483 173 S HA 0.248 4.721 4.470 0.005 0.000 0.274 173 S C 1.044 175.421 174.600 -0.372 0.000 1.289 173 S CA 0.373 58.327 58.200 -0.411 0.000 0.938 173 S CB -0.602 62.444 63.200 -0.256 0.000 1.453 173 S HN 1.054 nan 8.310 nan 0.000 0.494 174 G N 3.050 111.817 108.800 -0.056 0.000 2.403 174 G HA2 -0.019 3.945 3.960 0.005 0.000 0.216 174 G HA3 -0.019 3.945 3.960 0.005 0.000 0.216 174 G C 1.324 176.186 174.900 -0.063 0.000 1.154 174 G CA 0.545 45.653 45.100 0.013 0.000 0.784 174 G HN 0.719 nan 8.290 nan 0.000 0.538 175 G N -0.041 108.719 108.800 -0.066 0.000 2.408 175 G HA2 0.186 4.149 3.960 0.005 0.000 0.217 175 G HA3 0.186 4.149 3.960 0.005 0.000 0.217 175 G C 0.573 175.352 174.900 -0.202 0.000 1.150 175 G CA 0.259 45.302 45.100 -0.095 0.000 0.776 175 G HN 0.379 nan 8.290 nan 0.000 0.542 176 L N -0.237 120.813 121.223 -0.287 0.000 2.370 176 L HA 0.549 4.892 4.340 0.005 0.000 0.266 176 L C -1.591 175.015 176.870 -0.439 0.000 1.002 176 L CA -0.867 53.712 54.840 -0.434 0.000 0.818 176 L CB 2.738 44.373 42.059 -0.707 0.000 1.325 176 L HN -0.123 nan 8.230 nan 0.000 0.418 177 D N 1.345 121.492 120.400 -0.421 0.000 2.318 177 D HA 0.119 4.763 4.640 0.005 0.000 0.233 177 D C -0.049 176.270 176.300 0.032 0.000 1.348 177 D CA -0.346 53.547 54.000 -0.178 0.000 0.983 177 D CB 0.913 41.753 40.800 0.066 0.000 1.416 177 D HN 0.388 nan 8.370 nan 0.000 0.558 178 W N 2.582 123.905 121.300 0.039 0.000 2.848 178 W HA 0.028 4.690 4.660 0.004 0.000 0.241 178 W C 1.632 178.158 176.519 0.011 0.000 1.289 178 W CA -0.113 57.224 57.345 -0.014 0.000 1.396 178 W CB -0.358 29.057 29.460 -0.076 0.000 1.138 178 W HN 0.341 nan 8.180 nan 0.000 0.677 179 R N -0.527 120.117 120.500 0.240 0.000 2.276 179 R HA -0.024 4.319 4.340 0.005 0.000 0.203 179 R C 0.876 177.019 176.300 -0.261 0.000 1.017 179 R CA 0.658 56.740 56.100 -0.029 0.000 1.010 179 R CB -0.773 29.474 30.300 -0.088 0.000 0.900 179 R HN 0.199 nan 8.270 nan 0.000 0.469 180 F N 0.001 119.922 119.950 -0.048 0.000 2.653 180 F HA 0.147 4.678 4.527 0.008 0.000 0.304 180 F C 0.998 176.755 175.800 -0.071 0.000 1.092 180 F CA -0.208 57.738 58.000 -0.091 0.000 1.279 180 F CB 0.328 39.216 39.000 -0.186 0.000 1.044 180 F HN -0.179 nan 8.300 nan 0.000 0.564 181 T N -4.365 110.250 114.554 0.102 0.000 2.838 181 T HA 0.518 4.871 4.350 0.005 0.000 0.292 181 T C 0.626 175.322 174.700 -0.006 0.000 1.113 181 T CA 0.138 62.262 62.100 0.041 0.000 1.008 181 T CB 2.032 70.924 68.868 0.040 0.000 1.259 181 T HN -0.029 nan 8.240 nan 0.000 0.520 182 T N -3.223 111.306 114.554 -0.041 0.000 3.010 182 T HA 0.311 4.664 4.350 0.005 0.000 0.253 182 T C 0.241 174.879 174.700 -0.103 0.000 0.939 182 T CA -0.032 62.031 62.100 -0.063 0.000 0.910 182 T CB 0.022 68.864 68.868 -0.043 0.000 1.226 182 T HN 0.608 nan 8.240 nan 0.000 0.508 183 E N 4.078 124.211 120.200 -0.111 0.000 2.283 183 E HA 0.481 4.835 4.350 0.005 0.000 0.278 183 E C -2.435 174.019 176.600 -0.243 0.000 1.027 183 E CA -2.435 53.880 56.400 -0.140 0.000 0.843 183 E CB 1.169 30.818 29.700 -0.085 0.000 1.062 183 E HN 0.261 nan 8.360 nan 0.000 0.401 184 P HA 0.174 nan 4.420 nan 0.000 0.276 184 P C -0.466 176.604 177.300 -0.383 0.000 1.261 184 P CA -0.440 62.423 63.100 -0.395 0.000 0.800 184 P CB 0.741 32.224 31.700 -0.362 0.000 1.066 185 I N 2.320 122.623 120.570 -0.445 0.000 2.352 185 I HA 0.193 4.367 4.170 0.005 0.000 0.290 185 I C 1.714 177.416 176.117 -0.692 0.000 1.036 185 I CA 0.070 61.051 61.300 -0.532 0.000 1.336 185 I CB 0.448 38.129 38.000 -0.532 0.000 1.407 185 I HN 0.445 nan 8.210 nan 0.000 0.497 186 R N 4.340 124.456 120.500 -0.639 0.000 2.287 186 R HA 0.211 4.554 4.340 0.005 0.000 0.197 186 R C -0.585 175.165 176.300 -0.916 0.000 0.900 186 R CA 0.362 55.951 56.100 -0.852 0.000 1.052 186 R CB 0.632 30.521 30.300 -0.686 0.000 1.117 186 R HN 0.458 nan 8.270 nan 0.000 0.568 187 Y N -1.153 119.079 120.300 -0.114 0.000 2.553 187 Y HA 0.281 4.834 4.550 0.005 0.000 0.347 187 Y C -1.950 173.950 175.900 -0.000 0.000 1.019 187 Y CA -2.755 55.421 58.100 0.127 0.000 1.032 187 Y CB 1.639 40.189 38.460 0.150 0.000 1.284 187 Y HN -0.233 nan 8.280 nan 0.000 0.466 188 P HA -0.213 nan 4.420 nan 0.000 0.216 188 P C 0.728 178.091 177.300 0.106 0.000 1.157 188 P CA 2.012 65.247 63.100 0.225 0.000 0.880 188 P CB 0.360 32.189 31.700 0.214 0.000 0.791 189 E N -0.546 119.741 120.200 0.146 0.000 2.171 189 E HA -0.206 4.147 4.350 0.005 0.000 0.197 189 E C 1.660 178.316 176.600 0.094 0.000 0.997 189 E CA 1.368 57.845 56.400 0.129 0.000 0.810 189 E CB -1.159 28.631 29.700 0.150 0.000 0.738 189 E HN 0.336 nan 8.360 nan 0.000 0.467 190 D N -0.008 120.391 120.400 -0.001 0.000 2.221 190 D HA -0.122 4.521 4.640 0.005 0.000 0.204 190 D C 1.718 177.733 176.300 -0.475 0.000 0.982 190 D CA 0.619 54.428 54.000 -0.317 0.000 0.857 190 D CB -0.162 40.457 40.800 -0.301 0.000 0.934 190 D HN 0.209 nan 8.370 nan 0.000 0.475 191 L N 0.873 121.967 121.223 -0.216 0.000 2.353 191 L HA -0.144 4.199 4.340 0.005 0.000 0.220 191 L C 2.309 179.123 176.870 -0.093 0.000 1.133 191 L CA 0.957 55.713 54.840 -0.140 0.000 0.798 191 L CB -0.347 41.694 42.059 -0.030 0.000 0.922 191 L HN 0.067 nan 8.230 nan 0.000 0.445 192 S N -0.603 115.076 115.700 -0.035 0.000 2.453 192 S HA -0.166 4.307 4.470 0.005 0.000 0.231 192 S C 1.512 176.182 174.600 0.117 0.000 1.005 192 S CA 0.950 59.189 58.200 0.066 0.000 0.949 192 S CB -0.235 63.050 63.200 0.140 0.000 0.774 192 S HN 0.683 nan 8.310 nan 0.000 0.510 193 Y N -0.827 119.467 120.300 -0.011 0.000 2.437 193 Y HA 0.560 5.113 4.550 0.005 0.000 0.266 193 Y C 0.318 176.201 175.900 -0.029 0.000 1.077 193 Y CA -1.113 56.976 58.100 -0.019 0.000 1.235 193 Y CB 0.264 38.716 38.460 -0.013 0.000 1.303 193 Y HN 0.098 nan 8.280 nan 0.000 0.536 194 I N 4.539 124.803 120.570 -0.510 0.000 2.241 194 I HA 0.374 4.547 4.170 0.005 0.000 0.294 194 I C -0.469 175.548 176.117 -0.168 0.000 1.145 194 I CA -0.142 60.971 61.300 -0.311 0.000 1.261 194 I CB -0.099 37.651 38.000 -0.417 0.000 1.475 194 I HN 0.164 nan 8.210 nan 0.000 0.533 195 R N 4.855 125.285 120.500 -0.117 0.000 2.781 195 R HA 0.402 4.745 4.340 0.005 0.000 0.269 195 R C -2.123 174.071 176.300 -0.177 0.000 1.025 195 R CA -1.831 54.177 56.100 -0.154 0.000 0.914 195 R CB 0.683 30.898 30.300 -0.142 0.000 1.236 195 R HN -0.024 nan 8.270 nan 0.000 0.465 196 P HA -0.105 nan 4.420 nan 0.000 0.215 196 P C -0.093 177.111 177.300 -0.160 0.000 1.157 196 P CA 1.304 64.187 63.100 -0.363 0.000 0.868 196 P CB 0.300 31.344 31.700 -1.093 0.000 0.788 197 N N -3.718 114.887 118.700 -0.158 0.000 2.927 197 N HA -0.131 4.612 4.740 0.005 0.000 0.215 197 N C 0.257 175.698 175.510 -0.116 0.000 0.868 197 N CA 1.926 54.916 53.050 -0.100 0.000 1.075 197 N CB -2.245 36.209 38.487 -0.054 0.000 0.989 197 N HN 0.356 nan 8.380 nan 0.000 0.609 198 T N -2.743 111.774 114.554 -0.060 0.000 2.816 198 T HA 0.430 4.784 4.350 0.005 0.000 0.282 198 T C 1.305 175.948 174.700 -0.095 0.000 0.993 198 T CA -0.306 61.766 62.100 -0.048 0.000 0.994 198 T CB 0.666 69.592 68.868 0.096 0.000 1.025 198 T HN 0.112 nan 8.240 nan 0.000 0.529 199 Y N -0.157 120.180 120.300 0.061 0.000 2.220 199 Y HA 0.002 4.555 4.550 0.004 0.000 0.291 199 Y C 2.878 178.806 175.900 0.046 0.000 1.129 199 Y CA 1.546 59.671 58.100 0.042 0.000 1.161 199 Y CB -0.257 38.220 38.460 0.029 0.000 0.997 199 Y HN 0.887 nan 8.280 nan 0.000 0.522 200 E N -0.164 120.173 120.200 0.229 0.000 2.065 200 E HA -0.363 3.990 4.350 0.005 0.000 0.201 200 E C 2.039 178.721 176.600 0.136 0.000 1.016 200 E CA 1.965 58.477 56.400 0.188 0.000 0.818 200 E CB -0.534 29.296 29.700 0.217 0.000 0.749 200 E HN 0.577 nan 8.360 nan 0.000 0.453 201 Y N 0.471 120.737 120.300 -0.057 0.000 2.224 201 Y HA -0.135 4.417 4.550 0.004 0.000 0.289 201 Y C 2.072 177.888 175.900 -0.140 0.000 1.146 201 Y CA 1.599 59.529 58.100 -0.282 0.000 1.182 201 Y CB -0.497 37.590 38.460 -0.621 0.000 0.983 201 Y HN 0.180 nan 8.280 nan 0.000 0.524 202 A N -0.113 122.623 122.820 -0.140 0.000 1.933 202 A HA -0.179 4.145 4.320 0.005 0.000 0.218 202 A C 1.905 179.440 177.584 -0.081 0.000 1.175 202 A CA 1.958 53.892 52.037 -0.172 0.000 0.628 202 A CB -0.702 18.285 19.000 -0.022 0.000 0.814 202 A HN 0.502 nan 8.150 nan 0.000 0.444 203 D N -1.778 118.617 120.400 -0.008 0.000 2.117 203 D HA -0.123 4.520 4.640 0.005 0.000 0.198 203 D C 1.659 177.972 176.300 0.022 0.000 0.982 203 D CA 1.372 55.396 54.000 0.040 0.000 0.828 203 D CB -0.450 40.381 40.800 0.052 0.000 0.967 203 D HN 0.583 nan 8.370 nan 0.000 0.464 204 Y N 1.746 121.933 120.300 -0.190 0.000 2.097 204 Y HA -0.250 4.302 4.550 0.003 0.000 0.282 204 Y C 2.249 178.009 175.900 -0.233 0.000 1.152 204 Y CA 2.100 60.073 58.100 -0.211 0.000 1.136 204 Y CB -0.476 37.876 38.460 -0.180 0.000 0.975 204 Y HN -0.048 nan 8.280 nan 0.000 0.498 205 A N -0.592 121.983 122.820 -0.409 0.000 1.902 205 A HA -0.242 4.081 4.320 0.005 0.000 0.217 205 A C 2.192 179.759 177.584 -0.028 0.000 1.181 205 A CA 1.677 53.486 52.037 -0.381 0.000 0.623 205 A CB -1.664 16.844 19.000 -0.820 0.000 0.818 205 A HN 0.752 nan 8.150 nan 0.000 0.443 206 Y N 0.906 121.246 120.300 0.066 0.000 2.145 206 Y HA -0.209 4.343 4.550 0.004 0.000 0.286 206 Y C 2.197 178.046 175.900 -0.084 0.000 1.145 206 Y CA 2.332 60.529 58.100 0.162 0.000 1.148 206 Y CB -0.196 38.325 38.460 0.101 0.000 0.981 206 Y HN 0.246 nan 8.280 nan 0.000 0.507 207 K N -0.156 120.148 120.400 -0.161 0.000 2.147 207 K HA -0.192 4.132 4.320 0.005 0.000 0.205 207 K C 2.105 178.504 176.600 -0.335 0.000 1.049 207 K CA 1.666 57.712 56.287 -0.401 0.000 0.936 207 K CB -0.202 31.878 32.500 -0.702 0.000 0.722 207 K HN 0.538 nan 8.250 nan 0.000 0.446 208 Q N 0.308 119.923 119.800 -0.308 0.000 2.172 208 Q HA -0.069 4.274 4.340 0.005 0.000 0.200 208 Q C 2.129 178.048 176.000 -0.136 0.000 0.964 208 Q CA 0.901 56.668 55.803 -0.061 0.000 0.855 208 Q CB 0.185 28.888 28.738 -0.058 0.000 0.918 208 Q HN 0.100 nan 8.270 nan 0.000 0.444 209 V N 0.640 120.355 119.914 -0.332 0.000 2.548 209 V HA -0.214 3.910 4.120 0.005 0.000 0.249 209 V C 2.198 178.153 176.094 -0.232 0.000 1.055 209 V CA 1.062 63.180 62.300 -0.303 0.000 1.065 209 V CB -0.311 31.389 31.823 -0.205 0.000 0.681 209 V HN 0.398 nan 8.190 nan 0.000 0.462 210 M N -0.361 119.042 119.600 -0.327 0.000 2.117 210 M HA -0.178 4.305 4.480 0.005 0.000 0.262 210 M C 2.157 178.405 176.300 -0.086 0.000 1.065 210 M CA 1.635 56.751 55.300 -0.307 0.000 1.114 210 M CB -1.050 31.213 32.600 -0.563 0.000 1.361 210 M HN 0.459 nan 8.290 nan 0.000 0.408 211 E N 0.394 120.590 120.200 -0.007 0.000 2.051 211 E HA -0.181 4.173 4.350 0.005 0.000 0.192 211 E C 2.125 178.728 176.600 0.005 0.000 0.991 211 E CA 1.063 57.535 56.400 0.119 0.000 0.799 211 E CB -0.029 29.903 29.700 0.386 0.000 0.748 211 E HN 0.437 nan 8.360 nan 0.000 0.449 212 L N 0.224 121.398 121.223 -0.081 0.000 2.079 212 L HA -0.202 4.141 4.340 0.005 0.000 0.210 212 L C 2.509 179.393 176.870 0.023 0.000 1.081 212 L CA 0.714 55.489 54.840 -0.109 0.000 0.752 212 L CB -0.393 41.542 42.059 -0.207 0.000 0.896 212 L HN 0.108 nan 8.230 nan 0.000 0.433 213 V N -0.370 119.559 119.914 0.026 0.000 2.358 213 V HA -0.266 3.857 4.120 0.005 0.000 0.246 213 V C 2.114 178.272 176.094 0.107 0.000 1.047 213 V CA 1.843 64.217 62.300 0.123 0.000 1.035 213 V CB -0.454 31.480 31.823 0.184 0.000 0.658 213 V HN 0.426 nan 8.190 nan 0.000 0.452 214 D N 0.003 120.447 120.400 0.074 0.000 2.117 214 D HA -0.077 4.567 4.640 0.005 0.000 0.198 214 D C 2.108 178.354 176.300 -0.092 0.000 0.982 214 D CA 1.202 55.227 54.000 0.042 0.000 0.828 214 D CB -0.086 40.758 40.800 0.072 0.000 0.967 214 D HN 0.343 nan 8.370 nan 0.000 0.464 215 L N -1.049 120.016 121.223 -0.264 0.000 2.179 215 L HA -0.076 4.268 4.340 0.005 0.000 0.208 215 L C 1.286 177.712 176.870 -0.739 0.000 1.096 215 L CA 0.883 55.349 54.840 -0.624 0.000 0.779 215 L CB -0.083 41.311 42.059 -1.108 0.000 0.922 215 L HN 0.085 nan 8.230 nan 0.000 0.443 216 Y N -2.515 117.820 120.300 0.057 0.000 2.563 216 Y HA 0.290 4.843 4.550 0.004 0.000 0.250 216 Y C 0.371 176.352 175.900 0.134 0.000 1.126 216 Y CA -1.111 57.040 58.100 0.085 0.000 1.231 216 Y CB 0.502 39.040 38.460 0.131 0.000 1.288 216 Y HN -0.207 nan 8.280 nan 0.000 0.537 217 L N 2.539 123.895 121.223 0.222 0.000 4.035 217 L HA -0.196 4.148 4.340 0.005 0.000 0.490 217 L C -2.700 174.394 176.870 0.373 0.000 1.163 217 L CA -0.580 54.408 54.840 0.248 0.000 0.680 217 L CB -1.177 40.927 42.059 0.075 0.000 1.409 217 L HN -0.002 nan 8.230 nan 0.000 0.786 218 P HA 0.087 nan 4.420 nan 0.000 0.269 218 P C 0.551 178.210 177.300 0.598 0.000 1.215 218 P CA -0.041 63.351 63.100 0.487 0.000 0.780 218 P CB 0.504 32.409 31.700 0.341 0.000 0.898 219 D N -0.104 120.600 120.400 0.506 0.000 2.317 219 D HA 0.032 4.675 4.640 0.005 0.000 0.211 219 D C 0.165 176.834 176.300 0.614 0.000 0.966 219 D CA 1.110 55.438 54.000 0.547 0.000 0.876 219 D CB 0.325 41.281 40.800 0.260 0.000 0.927 219 D HN 0.099 nan 8.370 nan 0.000 0.519 220 V N 1.242 121.461 119.914 0.507 0.000 2.851 220 V HA 0.273 4.396 4.120 0.005 0.000 0.307 220 V C -0.508 175.799 176.094 0.356 0.000 1.129 220 V CA -0.757 61.831 62.300 0.481 0.000 0.932 220 V CB 2.906 35.059 31.823 0.550 0.000 1.024 220 V HN -0.115 nan 8.190 nan 0.000 0.426 221 L N 3.379 124.767 121.223 0.274 0.000 2.277 221 L HA 0.441 4.784 4.340 0.005 0.000 0.284 221 L C -1.214 175.877 176.870 0.367 0.000 1.028 221 L CA -0.058 54.918 54.840 0.227 0.000 0.835 221 L CB 1.292 43.364 42.059 0.022 0.000 1.215 221 L HN 0.767 nan 8.230 nan 0.000 0.425 222 W N 5.011 126.396 121.300 0.141 0.000 2.347 222 W HA 0.297 4.960 4.660 0.004 0.000 0.321 222 W C 0.294 176.669 176.519 -0.240 0.000 0.971 222 W CA -0.403 56.975 57.345 0.056 0.000 1.508 222 W CB 1.071 30.670 29.460 0.232 0.000 1.299 222 W HN 0.431 nan 8.180 nan 0.000 0.399 223 N N 2.820 121.200 118.700 -0.533 0.000 2.513 223 N HA 0.142 4.885 4.740 0.005 0.000 0.274 223 N C -1.057 174.130 175.510 -0.537 0.000 1.189 223 N CA 0.437 53.029 53.050 -0.763 0.000 0.975 223 N CB 0.909 38.319 38.487 -1.795 0.000 1.157 223 N HN 0.256 nan 8.380 nan 0.000 0.465 224 D N 1.734 121.923 120.400 -0.352 0.000 2.575 224 D HA 0.364 5.007 4.640 0.005 0.000 0.236 224 D C -0.173 176.101 176.300 -0.043 0.000 1.075 224 D CA -0.105 53.842 54.000 -0.090 0.000 0.860 224 D CB 0.829 41.727 40.800 0.162 0.000 1.475 224 D HN 0.513 nan 8.370 nan 0.000 0.474 225 M N 0.943 120.557 119.600 0.023 0.000 2.872 225 M HA -0.122 4.362 4.480 0.005 0.000 0.200 225 M C 0.547 176.853 176.300 0.009 0.000 0.582 225 M CA 1.115 56.433 55.300 0.030 0.000 0.706 225 M CB -2.443 30.154 32.600 -0.004 0.000 2.560 225 M HN 0.844 nan 8.290 nan 0.000 0.476 226 G N -0.381 108.424 108.800 0.008 0.000 2.781 226 G HA2 -0.169 3.794 3.960 0.005 0.000 0.683 226 G HA3 -0.169 3.794 3.960 0.005 0.000 0.683 226 G C -0.828 174.192 174.900 0.201 0.000 1.390 226 G CA -0.149 45.008 45.100 0.096 0.000 0.850 226 G HN 0.683 nan 8.290 nan 0.000 0.557 227 W N 1.101 122.462 121.300 0.102 0.000 2.666 227 W HA 0.562 5.225 4.660 0.006 0.000 0.334 227 W C -2.177 174.428 176.519 0.142 0.000 1.051 227 W CA -1.999 55.449 57.345 0.172 0.000 1.224 227 W CB 1.924 31.563 29.460 0.297 0.000 1.405 227 W HN 0.523 nan 8.180 nan 0.000 0.513 228 P HA -0.142 nan 4.420 nan 0.000 0.261 228 P C 0.578 177.932 177.300 0.089 0.000 1.165 228 P CA 0.907 63.957 63.100 -0.084 0.000 0.759 228 P CB 0.643 32.236 31.700 -0.178 0.000 0.772 229 E N 3.338 123.583 120.200 0.076 0.000 2.097 229 E HA -0.233 4.120 4.350 0.005 0.000 0.196 229 E C 1.338 178.001 176.600 0.105 0.000 1.000 229 E CA 1.716 58.179 56.400 0.104 0.000 0.804 229 E CB -0.242 29.491 29.700 0.054 0.000 0.740 229 E HN 0.341 nan 8.360 nan 0.000 0.454 230 K N -1.483 118.936 120.400 0.032 0.000 2.360 230 K HA -0.039 4.285 4.320 0.005 0.000 0.201 230 K C 1.556 178.225 176.600 0.116 0.000 1.046 230 K CA 1.022 57.324 56.287 0.025 0.000 0.945 230 K CB 0.007 32.421 32.500 -0.144 0.000 0.750 230 K HN 0.202 nan 8.250 nan 0.000 0.464 231 G N -0.132 108.782 108.800 0.190 0.000 3.159 231 G HA2 -0.021 3.942 3.960 0.005 0.000 0.232 231 G HA3 -0.021 3.942 3.960 0.005 0.000 0.232 231 G C 0.791 175.972 174.900 0.468 0.000 1.116 231 G CA -0.292 45.013 45.100 0.341 0.000 0.767 231 G HN 0.091 nan 8.290 nan 0.000 0.547 232 K N 0.555 121.191 120.400 0.393 0.000 2.103 232 K HA -0.077 4.247 4.320 0.005 0.000 0.207 232 K C 2.122 178.847 176.600 0.208 0.000 1.048 232 K CA 1.046 57.522 56.287 0.314 0.000 0.930 232 K CB 0.090 32.751 32.500 0.269 0.000 0.716 232 K HN 0.073 nan 8.250 nan 0.000 0.444 233 E N 1.062 121.374 120.200 0.186 0.000 2.204 233 E HA -0.166 4.187 4.350 0.005 0.000 0.195 233 E C 1.431 178.077 176.600 0.077 0.000 0.990 233 E CA 1.008 57.495 56.400 0.145 0.000 0.821 233 E CB -0.160 29.618 29.700 0.130 0.000 0.750 233 E HN 0.294 nan 8.360 nan 0.000 0.477 234 D N 0.698 121.127 120.400 0.049 0.000 2.182 234 D HA -0.151 4.492 4.640 0.005 0.000 0.201 234 D C 2.082 178.314 176.300 -0.113 0.000 0.986 234 D CA 0.503 54.497 54.000 -0.010 0.000 0.847 234 D CB -0.323 40.429 40.800 -0.079 0.000 0.942 234 D HN 0.224 nan 8.370 nan 0.000 0.467 235 L N 0.585 121.598 121.223 -0.351 0.000 2.189 235 L HA -0.202 4.142 4.340 0.005 0.000 0.214 235 L C 2.287 178.611 176.870 -0.911 0.000 1.097 235 L CA 1.153 55.466 54.840 -0.879 0.000 0.764 235 L CB -0.409 41.018 42.059 -1.054 0.000 0.900 235 L HN 0.061 nan 8.230 nan 0.000 0.436 236 K N -0.469 119.477 120.400 -0.758 0.000 2.026 236 K HA -0.185 4.138 4.320 0.005 0.000 0.208 236 K C 2.085 178.251 176.600 -0.723 0.000 1.048 236 K CA 1.606 57.289 56.287 -1.005 0.000 0.929 236 K CB -0.328 31.393 32.500 -1.298 0.000 0.713 236 K HN 0.233 nan 8.250 nan 0.000 0.439 237 Y N 1.153 121.250 120.300 -0.339 0.000 2.200 237 Y HA -0.142 4.411 4.550 0.006 0.000 0.290 237 Y C 2.288 178.127 175.900 -0.101 0.000 1.137 237 Y CA 0.843 58.840 58.100 -0.170 0.000 1.163 237 Y CB -0.318 38.064 38.460 -0.130 0.000 0.988 237 Y HN 0.016 nan 8.280 nan 0.000 0.518 238 L N -1.154 120.030 121.223 -0.066 0.000 2.072 238 L HA -0.169 4.174 4.340 0.005 0.000 0.205 238 L C 2.059 178.899 176.870 -0.050 0.000 1.079 238 L CA 1.391 56.168 54.840 -0.105 0.000 0.752 238 L CB -0.393 41.495 42.059 -0.286 0.000 0.906 238 L HN 0.209 nan 8.230 nan 0.000 0.436 239 F N -0.175 119.557 119.950 -0.363 0.000 2.146 239 F HA -0.217 4.314 4.527 0.005 0.000 0.298 239 F C 2.660 178.198 175.800 -0.437 0.000 1.096 239 F CA 0.358 58.035 58.000 -0.537 0.000 1.275 239 F CB -0.377 38.299 39.000 -0.541 0.000 1.008 239 F HN 0.246 nan 8.300 nan 0.000 0.480 240 A N -0.218 122.564 122.820 -0.065 0.000 1.902 240 A HA -0.273 4.051 4.320 0.005 0.000 0.217 240 A C 1.884 179.523 177.584 0.093 0.000 1.181 240 A CA 1.428 53.467 52.037 0.004 0.000 0.623 240 A CB -1.357 17.625 19.000 -0.030 0.000 0.818 240 A HN 0.496 nan 8.150 nan 0.000 0.443 241 Y N -1.055 119.236 120.300 -0.016 0.000 2.097 241 Y HA -0.320 4.233 4.550 0.006 0.000 0.282 241 Y C 2.256 178.182 175.900 0.045 0.000 1.152 241 Y CA 2.099 60.217 58.100 0.030 0.000 1.136 241 Y CB -0.846 37.631 38.460 0.029 0.000 0.975 241 Y HN 0.467 nan 8.280 nan 0.000 0.498 242 Y N -0.889 119.402 120.300 -0.015 0.000 2.097 242 Y HA -0.389 4.164 4.550 0.006 0.000 0.282 242 Y C 2.076 177.899 175.900 -0.128 0.000 1.152 242 Y CA 2.124 60.140 58.100 -0.141 0.000 1.136 242 Y CB -0.757 37.548 38.460 -0.259 0.000 0.975 242 Y HN 0.162 nan 8.280 nan 0.000 0.498 243 Y N 0.462 120.554 120.300 -0.347 0.000 2.293 243 Y HA -0.179 4.374 4.550 0.006 0.000 0.291 243 Y C 2.255 178.074 175.900 -0.134 0.000 1.137 243 Y CA 1.026 58.837 58.100 -0.480 0.000 1.202 243 Y CB -0.873 37.070 38.460 -0.862 0.000 0.990 243 Y HN 0.281 nan 8.280 nan 0.000 0.537 244 N N 0.060 118.822 118.700 0.104 0.000 2.396 244 N HA -0.098 4.645 4.740 0.005 0.000 0.180 244 N C 1.494 177.006 175.510 0.003 0.000 1.028 244 N CA 0.978 54.099 53.050 0.118 0.000 0.893 244 N CB -0.058 38.482 38.487 0.089 0.000 0.967 244 N HN 0.360 nan 8.380 nan 0.000 0.440 245 K N -1.030 119.316 120.400 -0.090 0.000 2.284 245 K HA 0.017 4.340 4.320 0.005 0.000 0.198 245 K C -0.016 176.596 176.600 0.020 0.000 1.048 245 K CA 0.440 56.671 56.287 -0.093 0.000 0.987 245 K CB 0.330 32.722 32.500 -0.181 0.000 0.800 245 K HN 0.053 nan 8.250 nan 0.000 0.486 246 H N -0.274 118.705 119.070 -0.152 0.000 2.596 246 H HA 0.209 4.769 4.556 0.005 0.000 0.240 246 H C -2.604 172.682 175.328 -0.069 0.000 1.406 246 H CA -2.630 53.343 56.048 -0.126 0.000 1.504 246 H CB 0.891 30.536 29.762 -0.196 0.000 1.688 246 H HN -0.122 nan 8.280 nan 0.000 0.546 247 P HA -0.141 nan 4.420 nan 0.000 0.216 247 P C 1.002 178.351 177.300 0.082 0.000 1.150 247 P CA 1.081 64.270 63.100 0.149 0.000 0.843 247 P CB 0.569 32.396 31.700 0.211 0.000 0.787 248 E N -0.364 119.836 120.200 0.000 0.000 2.502 248 E HA 0.114 4.468 4.350 0.005 0.000 0.194 248 E C 1.294 177.832 176.600 -0.104 0.000 1.062 248 E CA 0.128 56.565 56.400 0.061 0.000 0.867 248 E CB -0.636 29.233 29.700 0.281 0.000 0.888 248 E HN 0.194 nan 8.360 nan 0.000 0.510 249 G N 0.969 109.374 108.800 -0.658 0.000 2.634 249 G HA2 0.285 4.249 3.960 0.005 0.000 0.255 249 G HA3 0.285 4.249 3.960 0.005 0.000 0.255 249 G C 0.000 175.037 174.900 0.228 0.000 1.205 249 G CA -0.018 44.875 45.100 -0.346 0.000 0.884 249 G HN 0.179 nan 8.290 nan 0.000 0.549 250 S N -2.161 113.793 115.700 0.423 0.000 2.607 250 S HA 0.738 5.211 4.470 0.005 0.000 0.273 250 S C -1.317 173.453 174.600 0.284 0.000 1.148 250 S CA -0.827 57.581 58.200 0.348 0.000 0.833 250 S CB 2.182 65.453 63.200 0.118 0.000 1.130 250 S HN 0.841 nan 8.310 nan 0.000 0.470 251 V N 2.238 122.177 119.914 0.041 0.000 2.841 251 V HA 0.544 4.668 4.120 0.005 0.000 0.310 251 V C -0.708 175.082 176.094 -0.507 0.000 1.090 251 V CA -0.753 61.454 62.300 -0.155 0.000 0.930 251 V CB 2.156 33.664 31.823 -0.524 0.000 1.014 251 V HN 1.140 nan 8.190 nan 0.000 0.425 252 N N 2.848 121.238 118.700 -0.516 0.000 2.531 252 N HA 0.221 4.964 4.740 0.005 0.000 0.301 252 N C 0.013 175.280 175.510 -0.405 0.000 1.310 252 N CA 0.032 52.404 53.050 -1.130 0.000 0.949 252 N CB 0.458 38.142 38.487 -1.337 0.000 1.111 252 N HN 0.688 nan 8.380 nan 0.000 0.565 253 D N -2.143 117.938 120.400 -0.532 0.000 2.501 253 D HA 0.096 4.739 4.640 0.005 0.000 0.226 253 D C -0.082 176.055 176.300 -0.272 0.000 1.198 253 D CA -0.177 53.616 54.000 -0.345 0.000 0.830 253 D CB -0.201 40.135 40.800 -0.773 0.000 1.014 253 D HN 0.470 nan 8.370 nan 0.000 0.496 254 R N 0.105 120.359 120.500 -0.410 0.000 2.702 254 R HA 0.222 4.565 4.340 0.005 0.000 0.314 254 R C -0.056 176.084 176.300 -0.265 0.000 1.152 254 R CA -0.259 55.626 56.100 -0.358 0.000 1.097 254 R CB -0.173 29.850 30.300 -0.463 0.000 1.343 254 R HN 0.182 nan 8.270 nan 0.000 0.575 255 W N -0.334 120.968 121.300 0.002 0.000 3.013 255 W HA 0.251 4.913 4.660 0.004 0.000 0.280 255 W C 1.335 177.926 176.519 0.121 0.000 1.249 255 W CA 0.368 57.786 57.345 0.121 0.000 1.577 255 W CB 0.457 29.993 29.460 0.127 0.000 1.057 255 W HN 0.303 nan 8.180 nan 0.000 0.613 256 G N 1.308 110.253 108.800 0.241 0.000 2.198 256 G HA2 -0.120 3.843 3.960 0.005 0.000 0.257 256 G HA3 -0.120 3.843 3.960 0.005 0.000 0.257 256 G C -0.201 174.757 174.900 0.097 0.000 1.042 256 G CA 0.229 45.415 45.100 0.143 0.000 0.791 256 G HN 0.548 nan 8.290 nan 0.000 0.502 257 V N -4.736 115.217 119.914 0.064 0.000 3.141 257 V HA 0.886 5.009 4.120 0.005 0.000 0.312 257 V C -0.841 175.079 176.094 -0.289 0.000 1.157 257 V CA -1.312 60.874 62.300 -0.189 0.000 1.041 257 V CB 1.347 32.998 31.823 -0.285 0.000 1.071 257 V HN -0.044 nan 8.190 nan 0.000 0.441 258 P HA -0.063 nan 4.420 nan 0.000 0.217 258 P C 0.156 177.291 177.300 -0.276 0.000 1.148 258 P CA 1.529 64.327 63.100 -0.505 0.000 0.828 258 P CB -0.145 31.062 31.700 -0.821 0.000 0.783 259 H N -0.520 118.353 119.070 -0.328 0.000 2.472 259 H HA 0.441 5.000 4.556 0.005 0.000 0.335 259 H C -0.615 174.702 175.328 -0.019 0.000 1.136 259 H CA -0.610 55.359 56.048 -0.130 0.000 1.264 259 H CB 0.554 30.427 29.762 0.185 0.000 1.486 259 H HN 0.051 nan 8.280 nan 0.000 0.517 260 W N 3.601 124.309 121.300 -0.987 0.000 3.173 260 W HA 0.221 4.884 4.660 0.005 0.000 0.313 260 W C -1.354 174.742 176.519 -0.705 0.000 1.228 260 W CA -0.588 56.327 57.345 -0.718 0.000 1.185 260 W CB 0.625 29.849 29.460 -0.392 0.000 1.390 260 W HN 0.459 nan 8.180 nan 0.000 0.568 261 D N 0.984 121.296 120.400 -0.148 0.000 2.380 261 D HA 0.128 4.771 4.640 0.005 0.000 0.212 261 D C 0.091 176.614 176.300 0.372 0.000 1.021 261 D CA 1.161 55.148 54.000 -0.021 0.000 0.884 261 D CB 0.961 41.789 40.800 0.047 0.000 1.001 261 D HN 0.231 nan 8.370 nan 0.000 0.506 262 F N -0.484 119.695 119.950 0.382 0.000 2.641 262 F HA 0.540 5.070 4.527 0.005 0.000 0.308 262 F C -0.594 175.238 175.800 0.054 0.000 1.105 262 F CA -1.362 56.825 58.000 0.311 0.000 0.964 262 F CB 1.212 40.273 39.000 0.103 0.000 1.294 262 F HN -0.506 nan 8.300 nan 0.000 0.442 263 K N 0.639 121.123 120.400 0.141 0.000 2.177 263 K HA 0.768 5.091 4.320 0.005 0.000 0.238 263 K C -0.601 176.167 176.600 0.280 0.000 1.015 263 K CA -0.731 55.448 56.287 -0.180 0.000 0.922 263 K CB 1.805 34.018 32.500 -0.479 0.000 1.127 263 K HN 0.902 nan 8.250 nan 0.000 0.469 264 T N -2.467 112.173 114.554 0.143 0.000 2.906 264 T HA 0.761 5.114 4.350 0.005 0.000 0.295 264 T C -1.124 173.785 174.700 0.348 0.000 1.061 264 T CA -1.031 61.275 62.100 0.343 0.000 1.000 264 T CB 1.867 70.867 68.868 0.220 0.000 1.103 264 T HN 0.595 nan 8.240 nan 0.000 0.486 265 A N 1.267 124.396 122.820 0.516 0.000 2.475 265 A HA 0.824 5.147 4.320 0.005 0.000 0.301 265 A C -0.860 177.057 177.584 0.555 0.000 1.059 265 A CA -0.832 51.506 52.037 0.501 0.000 0.710 265 A CB 1.750 21.088 19.000 0.563 0.000 1.288 265 A HN 1.020 nan 8.150 nan 0.000 0.408 266 E N 1.628 122.118 120.200 0.484 0.000 2.241 266 E HA 0.560 4.913 4.350 0.005 0.000 0.263 266 E C -0.698 176.205 176.600 0.504 0.000 0.882 266 E CA -0.483 56.172 56.400 0.426 0.000 0.769 266 E CB 0.712 30.697 29.700 0.475 0.000 1.185 266 E HN 0.659 nan 8.360 nan 0.000 0.415 267 Y N 1.318 121.819 120.300 0.336 0.000 2.753 267 Y HA -0.494 4.059 4.550 0.005 0.000 0.449 267 Y C 1.687 177.719 175.900 0.220 0.000 1.127 267 Y CA 1.909 60.176 58.100 0.279 0.000 2.530 267 Y CB -0.973 37.611 38.460 0.207 0.000 1.155 267 Y HN 0.752 nan 8.280 nan 0.000 0.645 268 H N -0.556 118.779 119.070 0.442 0.000 2.524 268 H HA 0.082 4.641 4.556 0.005 0.000 0.282 268 H C 0.335 175.821 175.328 0.264 0.000 1.016 268 H CA 1.107 57.317 56.048 0.270 0.000 1.270 268 H CB -0.406 29.444 29.762 0.148 0.000 1.394 268 H HN 0.047 nan 8.280 nan 0.000 0.568 269 V N 3.685 123.802 119.914 0.339 0.000 2.425 269 V HA -0.088 4.035 4.120 0.005 0.000 0.276 269 V C 0.566 176.811 176.094 0.251 0.000 1.017 269 V CA 0.150 62.598 62.300 0.246 0.000 1.062 269 V CB -0.005 31.937 31.823 0.198 0.000 0.997 269 V HN 0.593 nan 8.190 nan 0.000 0.476 270 N N 2.710 121.510 118.700 0.168 0.000 2.782 270 N HA -0.241 4.503 4.740 0.005 0.000 0.251 270 N C -0.359 175.171 175.510 0.033 0.000 1.101 270 N CA 0.706 53.810 53.050 0.091 0.000 0.764 270 N CB -1.375 37.158 38.487 0.077 0.000 1.122 270 N HN 0.764 nan 8.380 nan 0.000 0.561 271 Y N 3.028 123.330 120.300 0.002 0.000 2.480 271 Y HA 0.226 4.779 4.550 0.005 0.000 0.341 271 Y C -1.392 174.370 175.900 -0.231 0.000 1.031 271 Y CA -1.264 56.769 58.100 -0.112 0.000 1.295 271 Y CB 0.647 39.066 38.460 -0.070 0.000 1.162 271 Y HN 0.048 nan 8.280 nan 0.000 0.523 272 P HA 0.111 nan 4.420 nan 0.000 0.271 272 P C 0.309 177.492 177.300 -0.196 0.000 1.216 272 P CA -0.037 62.748 63.100 -0.525 0.000 0.771 272 P CB 1.513 32.678 31.700 -0.890 0.000 0.864 273 G N 1.013 109.765 108.800 -0.080 0.000 2.777 273 G HA2 0.016 3.979 3.960 0.005 0.000 0.211 273 G HA3 0.016 3.979 3.960 0.005 0.000 0.211 273 G C 0.241 175.126 174.900 -0.025 0.000 1.149 273 G CA 0.304 45.407 45.100 0.005 0.000 0.785 273 G HN 0.604 nan 8.290 nan 0.000 0.536 274 D N -1.642 118.705 120.400 -0.088 0.000 2.838 274 D HA 0.244 4.887 4.640 0.005 0.000 0.334 274 D C -0.506 175.726 176.300 -0.112 0.000 1.315 274 D CA -0.811 53.149 54.000 -0.067 0.000 0.917 274 D CB 0.269 41.039 40.800 -0.050 0.000 1.435 274 D HN -0.133 nan 8.370 nan 0.000 0.517 275 L N 1.935 123.120 121.223 -0.063 0.000 2.584 275 L HA 0.164 4.507 4.340 0.005 0.000 0.272 275 L C -1.230 175.533 176.870 -0.179 0.000 1.195 275 L CA -0.756 54.041 54.840 -0.072 0.000 0.920 275 L CB 0.179 42.224 42.059 -0.022 0.000 1.173 275 L HN 0.398 nan 8.230 nan 0.000 0.489 276 P HA 0.023 nan 4.420 nan 0.000 0.221 276 P C 1.023 177.995 177.300 -0.547 0.000 1.155 276 P CA 0.956 63.686 63.100 -0.617 0.000 0.812 276 P CB 0.390 31.359 31.700 -1.219 0.000 0.801 277 G N -1.998 106.599 108.800 -0.338 0.000 2.176 277 G HA2 -0.170 3.793 3.960 0.005 0.000 0.232 277 G HA3 -0.170 3.793 3.960 0.005 0.000 0.232 277 G C -0.164 174.768 174.900 0.052 0.000 0.986 277 G CA 0.047 45.088 45.100 -0.098 0.000 0.643 277 G HN 0.488 nan 8.290 nan 0.000 0.522 278 Y N -2.323 118.092 120.300 0.191 0.000 2.656 278 Y HA 0.828 5.381 4.550 0.006 0.000 0.334 278 Y C -0.369 175.759 175.900 0.379 0.000 1.179 278 Y CA -2.318 55.949 58.100 0.278 0.000 1.050 278 Y CB 0.426 39.108 38.460 0.369 0.000 1.308 278 Y HN 0.105 nan 8.280 nan 0.000 0.456 279 K N 2.970 123.754 120.400 0.640 0.000 2.350 279 K HA 0.390 4.713 4.320 0.005 0.000 0.279 279 K C -1.008 176.073 176.600 0.802 0.000 1.027 279 K CA -0.230 56.403 56.287 0.576 0.000 0.969 279 K CB 0.237 32.997 32.500 0.433 0.000 0.954 279 K HN 0.805 nan 8.250 nan 0.000 0.474 280 W N 1.913 123.450 121.300 0.394 0.000 2.988 280 W HA 0.561 5.224 4.660 0.005 0.000 0.355 280 W C -1.476 175.229 176.519 0.311 0.000 1.233 280 W CA -0.764 56.815 57.345 0.389 0.000 1.176 280 W CB 0.648 30.292 29.460 0.307 0.000 1.477 280 W HN 0.625 nan 8.180 nan 0.000 0.582 281 E N 1.154 121.541 120.200 0.313 0.000 2.304 281 E HA 0.419 4.772 4.350 0.005 0.000 0.277 281 E C -2.268 174.554 176.600 0.371 0.000 0.898 281 E CA -0.634 55.812 56.400 0.078 0.000 0.764 281 E CB 2.812 32.671 29.700 0.266 0.000 1.216 281 E HN 0.294 nan 8.360 nan 0.000 0.419 282 F N 2.869 122.825 119.950 0.009 0.000 2.404 282 F HA 0.535 5.066 4.527 0.006 0.000 0.339 282 F C -0.504 175.425 175.800 0.215 0.000 1.105 282 F CA -0.019 58.134 58.000 0.254 0.000 1.087 282 F CB 1.848 41.006 39.000 0.262 0.000 1.143 282 F HN 0.297 nan 8.300 nan 0.000 0.491 283 T N 6.251 120.586 114.554 -0.364 0.000 2.900 283 T HA 0.798 5.152 4.350 0.005 0.000 0.295 283 T C -1.277 173.049 174.700 -0.623 0.000 1.044 283 T CA -0.633 61.301 62.100 -0.276 0.000 0.995 283 T CB 1.009 70.037 68.868 0.267 0.000 1.072 283 T HN 0.981 nan 8.240 nan 0.000 0.473 284 R N 1.195 121.387 120.500 -0.513 0.000 2.765 284 R HA 0.642 4.986 4.340 0.005 0.000 0.277 284 R C -0.356 175.472 176.300 -0.787 0.000 1.028 284 R CA -1.198 54.331 56.100 -0.952 0.000 0.860 284 R CB 0.174 29.619 30.300 -1.424 0.000 1.270 284 R HN 0.780 nan 8.270 nan 0.000 0.484 285 G N 0.393 108.642 108.800 -0.918 0.000 2.580 285 G HA2 0.389 4.352 3.960 0.005 0.000 0.278 285 G HA3 0.389 4.352 3.960 0.005 0.000 0.278 285 G C 0.534 175.267 174.900 -0.279 0.000 1.212 285 G CA -1.029 43.695 45.100 -0.627 0.000 0.939 285 G HN 0.543 nan 8.290 nan 0.000 0.513 286 I N 0.381 120.844 120.570 -0.178 0.000 2.546 286 I HA 0.076 4.249 4.170 0.005 0.000 0.255 286 I C 1.913 178.004 176.117 -0.043 0.000 1.163 286 I CA 1.040 62.284 61.300 -0.093 0.000 1.457 286 I CB -0.123 37.841 38.000 -0.060 0.000 1.092 286 I HN 0.513 nan 8.210 nan 0.000 0.434 287 G N -0.132 108.641 108.800 -0.045 0.000 3.039 287 G HA2 0.449 4.412 3.960 0.005 0.000 0.159 287 G HA3 0.449 4.412 3.960 0.005 0.000 0.159 287 G C 0.325 175.249 174.900 0.041 0.000 1.284 287 G CA -0.511 44.592 45.100 0.004 0.000 0.996 287 G HN 0.058 nan 8.290 nan 0.000 0.592 288 L N 0.241 121.455 121.223 -0.015 0.000 2.592 288 L HA 0.290 4.633 4.340 0.005 0.000 0.227 288 L C 1.199 178.048 176.870 -0.036 0.000 1.127 288 L CA 0.198 55.003 54.840 -0.057 0.000 0.884 288 L CB 0.296 42.276 42.059 -0.132 0.000 1.065 288 L HN 0.306 nan 8.230 nan 0.000 0.457 289 S N -1.680 113.956 115.700 -0.106 0.000 2.677 289 S HA 0.525 4.998 4.470 0.005 0.000 0.304 289 S C 0.249 174.597 174.600 -0.419 0.000 1.108 289 S CA -0.542 57.586 58.200 -0.121 0.000 0.944 289 S CB 1.232 64.371 63.200 -0.102 0.000 1.127 289 S HN 0.058 nan 8.310 nan 0.000 0.511 290 F N 1.173 120.848 119.950 -0.458 0.000 2.453 290 F HA 0.360 4.891 4.527 0.006 0.000 0.284 290 F C 1.789 177.398 175.800 -0.318 0.000 1.065 290 F CA 0.382 58.017 58.000 -0.608 0.000 1.411 290 F CB -0.526 37.667 39.000 -1.344 0.000 1.131 290 F HN 0.672 nan 8.300 nan 0.000 0.582 291 G N -0.916 107.843 108.800 -0.069 0.000 2.503 291 G HA2 0.108 4.071 3.960 0.005 0.000 0.257 291 G HA3 0.108 4.071 3.960 0.005 0.000 0.257 291 G C -1.210 173.767 174.900 0.129 0.000 1.214 291 G CA -0.328 44.830 45.100 0.097 0.000 0.839 291 G HN 0.141 nan 8.290 nan 0.000 0.559 292 Y N 1.681 122.044 120.300 0.106 0.000 2.717 292 Y HA 0.127 4.680 4.550 0.005 0.000 0.330 292 Y C 0.055 175.971 175.900 0.027 0.000 1.217 292 Y CA -0.419 57.711 58.100 0.049 0.000 1.506 292 Y CB 0.523 39.032 38.460 0.081 0.000 1.268 292 Y HN 0.423 nan 8.280 nan 0.000 0.561 293 N N 5.765 124.162 118.700 -0.505 0.000 2.524 293 N HA 0.187 4.930 4.740 0.005 0.000 0.261 293 N C 0.606 175.633 175.510 -0.806 0.000 0.998 293 N CA -0.736 51.948 53.050 -0.611 0.000 0.915 293 N CB 0.732 38.978 38.487 -0.403 0.000 1.187 293 N HN 0.823 nan 8.380 nan 0.000 0.507 294 R N 2.426 122.378 120.500 -0.915 0.000 2.193 294 R HA -0.031 4.312 4.340 0.005 0.000 0.229 294 R C 0.054 176.207 176.300 -0.247 0.000 1.110 294 R CA 0.935 56.751 56.100 -0.474 0.000 0.988 294 R CB -0.166 30.037 30.300 -0.163 0.000 0.871 294 R HN 0.282 nan 8.270 nan 0.000 0.458 295 N N 1.114 119.588 118.700 -0.378 0.000 2.512 295 N HA -0.022 4.721 4.740 0.005 0.000 0.183 295 N C -0.361 174.979 175.510 -0.284 0.000 1.073 295 N CA 0.607 53.445 53.050 -0.353 0.000 0.911 295 N CB 0.127 38.236 38.487 -0.631 0.000 0.964 295 N HN 0.462 nan 8.380 nan 0.000 0.447 296 E N -0.389 119.654 120.200 -0.262 0.000 2.283 296 E HA 0.465 4.818 4.350 0.005 0.000 0.278 296 E C 0.344 177.000 176.600 0.094 0.000 1.027 296 E CA -0.490 55.836 56.400 -0.124 0.000 0.843 296 E CB 1.264 30.872 29.700 -0.153 0.000 1.062 296 E HN 0.157 nan 8.360 nan 0.000 0.401 297 G N 2.168 111.155 108.800 0.311 0.000 3.016 297 G HA2 0.269 4.232 3.960 0.005 0.000 0.270 297 G HA3 0.269 4.232 3.960 0.005 0.000 0.270 297 G C -1.864 173.075 174.900 0.065 0.000 1.352 297 G CA -1.103 44.070 45.100 0.122 0.000 1.060 297 G HN 0.313 nan 8.290 nan 0.000 0.538 298 P HA -0.104 nan 4.420 nan 0.000 0.221 298 P C 0.845 178.104 177.300 -0.069 0.000 1.145 298 P CA 1.242 64.328 63.100 -0.023 0.000 0.795 298 P CB 0.176 31.861 31.700 -0.025 0.000 0.775 299 E N -0.881 119.224 120.200 -0.158 0.000 2.418 299 E HA -0.151 4.202 4.350 0.005 0.000 0.197 299 E C 1.174 177.592 176.600 -0.303 0.000 1.026 299 E CA 0.928 57.174 56.400 -0.257 0.000 0.862 299 E CB -0.938 28.543 29.700 -0.365 0.000 0.799 299 E HN 0.539 nan 8.360 nan 0.000 0.518 300 H N -0.815 118.231 119.070 -0.040 0.000 2.622 300 H HA 0.290 4.850 4.556 0.006 0.000 0.269 300 H C 0.316 175.627 175.328 -0.029 0.000 0.977 300 H CA -0.139 55.883 56.048 -0.043 0.000 1.179 300 H CB 0.292 30.011 29.762 -0.070 0.000 1.458 300 H HN 0.044 nan 8.280 nan 0.000 0.531 301 M N 0.752 120.386 119.600 0.057 0.000 2.573 301 M HA 0.310 4.793 4.480 0.005 0.000 0.309 301 M C -0.486 175.811 176.300 -0.004 0.000 1.202 301 M CA -0.749 54.566 55.300 0.024 0.000 0.975 301 M CB 2.023 34.629 32.600 0.010 0.000 1.600 301 M HN 0.001 nan 8.290 nan 0.000 0.479 302 L N 0.762 121.974 121.223 -0.019 0.000 2.418 302 L HA 0.305 4.648 4.340 0.005 0.000 0.265 302 L C 0.510 177.336 176.870 -0.074 0.000 1.143 302 L CA -0.425 54.387 54.840 -0.048 0.000 0.809 302 L CB 1.164 43.185 42.059 -0.062 0.000 1.124 302 L HN 0.800 nan 8.230 nan 0.000 0.456 303 S N 0.512 116.150 115.700 -0.103 0.000 2.672 303 S HA 0.263 4.736 4.470 0.005 0.000 0.276 303 S C 1.059 175.556 174.600 -0.171 0.000 1.207 303 S CA -0.966 57.163 58.200 -0.119 0.000 1.002 303 S CB 1.689 64.814 63.200 -0.124 0.000 0.998 303 S HN 0.319 nan 8.310 nan 0.000 0.542 304 V N 1.714 121.533 119.914 -0.159 0.000 2.317 304 V HA -0.220 3.903 4.120 0.005 0.000 0.251 304 V C 2.566 178.461 176.094 -0.333 0.000 1.065 304 V CA 2.526 64.710 62.300 -0.192 0.000 1.049 304 V CB -1.364 30.384 31.823 -0.124 0.000 0.651 304 V HN 0.881 nan 8.190 nan 0.000 0.450 305 E N 0.036 120.008 120.200 -0.380 0.000 2.058 305 E HA -0.243 4.110 4.350 0.005 0.000 0.194 305 E C 2.246 178.290 176.600 -0.928 0.000 0.997 305 E CA 1.438 57.432 56.400 -0.676 0.000 0.801 305 E CB -0.437 28.931 29.700 -0.553 0.000 0.746 305 E HN 0.675 nan 8.360 nan 0.000 0.450 306 Q N -0.026 119.447 119.800 -0.545 0.000 2.170 306 Q HA -0.085 4.259 4.340 0.005 0.000 0.203 306 Q C 2.255 178.082 176.000 -0.288 0.000 0.976 306 Q CA 0.785 56.373 55.803 -0.360 0.000 0.858 306 Q CB -0.131 28.503 28.738 -0.173 0.000 0.907 306 Q HN 0.290 nan 8.270 nan 0.000 0.433 307 L N -0.170 120.869 121.223 -0.307 0.000 2.027 307 L HA -0.181 4.162 4.340 0.005 0.000 0.206 307 L C 2.296 178.936 176.870 -0.383 0.000 1.074 307 L CA 0.907 55.578 54.840 -0.282 0.000 0.745 307 L CB -0.339 41.565 42.059 -0.259 0.000 0.898 307 L HN 0.140 nan 8.230 nan 0.000 0.433 308 V N -0.795 118.795 119.914 -0.540 0.000 2.295 308 V HA -0.354 3.770 4.120 0.005 0.000 0.246 308 V C 2.175 177.998 176.094 -0.452 0.000 1.049 308 V CA 1.843 63.685 62.300 -0.764 0.000 1.024 308 V CB -0.744 30.393 31.823 -1.143 0.000 0.648 308 V HN 0.383 nan 8.190 nan 0.000 0.447 309 Y N 0.330 120.372 120.300 -0.430 0.000 2.165 309 Y HA -0.279 4.275 4.550 0.005 0.000 0.286 309 Y C 2.884 178.632 175.900 -0.253 0.000 1.155 309 Y CA 1.264 59.179 58.100 -0.309 0.000 1.164 309 Y CB -0.599 37.727 38.460 -0.224 0.000 0.978 309 Y HN 0.270 nan 8.280 nan 0.000 0.513 310 T N 0.869 115.386 114.554 -0.062 0.000 2.652 310 T HA -0.226 4.127 4.350 0.005 0.000 0.267 310 T C 1.866 176.510 174.700 -0.094 0.000 1.039 310 T CA 1.487 63.544 62.100 -0.072 0.000 1.153 310 T CB -0.657 68.187 68.868 -0.039 0.000 0.863 310 T HN 0.195 nan 8.240 nan 0.000 0.428 311 L N 1.376 122.486 121.223 -0.188 0.000 2.079 311 L HA -0.056 4.287 4.340 0.005 0.000 0.210 311 L C 2.363 179.128 176.870 -0.176 0.000 1.081 311 L CA 1.508 56.215 54.840 -0.221 0.000 0.752 311 L CB -0.680 41.158 42.059 -0.369 0.000 0.896 311 L HN 0.082 nan 8.230 nan 0.000 0.433 312 V N -0.130 119.670 119.914 -0.190 0.000 2.358 312 V HA -0.288 3.835 4.120 0.005 0.000 0.246 312 V C 2.332 178.375 176.094 -0.086 0.000 1.047 312 V CA 1.931 64.151 62.300 -0.133 0.000 1.035 312 V CB -0.793 30.940 31.823 -0.150 0.000 0.658 312 V HN 0.568 nan 8.190 nan 0.000 0.452 313 D N 0.020 120.378 120.400 -0.070 0.000 2.104 313 D HA -0.166 4.477 4.640 0.005 0.000 0.194 313 D C 2.026 178.364 176.300 0.064 0.000 0.994 313 D CA 1.610 55.603 54.000 -0.011 0.000 0.830 313 D CB -0.090 40.715 40.800 0.009 0.000 0.959 313 D HN 0.189 nan 8.370 nan 0.000 0.452 314 V N -0.230 119.714 119.914 0.049 0.000 2.295 314 V HA -0.211 3.912 4.120 0.005 0.000 0.246 314 V C 2.580 178.627 176.094 -0.079 0.000 1.049 314 V CA 1.375 63.683 62.300 0.013 0.000 1.024 314 V CB -0.409 31.358 31.823 -0.095 0.000 0.648 314 V HN 0.175 nan 8.190 nan 0.000 0.447 315 V N 0.750 120.607 119.914 -0.095 0.000 2.515 315 V HA -0.192 3.932 4.120 0.005 0.000 0.250 315 V C 2.661 178.747 176.094 -0.012 0.000 1.058 315 V CA 2.153 64.396 62.300 -0.095 0.000 1.064 315 V CB -0.500 31.261 31.823 -0.103 0.000 0.675 315 V HN 0.766 nan 8.190 nan 0.000 0.461 316 S N -0.382 115.332 115.700 0.023 0.000 2.461 316 S HA -0.105 4.368 4.470 0.005 0.000 0.228 316 S C 1.694 176.370 174.600 0.127 0.000 1.005 316 S CA 0.855 59.103 58.200 0.080 0.000 0.942 316 S CB -0.285 62.944 63.200 0.049 0.000 0.776 316 S HN 0.612 nan 8.310 nan 0.000 0.514 317 K N 0.478 120.969 120.400 0.152 0.000 2.417 317 K HA 0.327 4.650 4.320 0.005 0.000 0.196 317 K C 1.049 177.845 176.600 0.326 0.000 1.023 317 K CA 0.371 56.800 56.287 0.237 0.000 1.122 317 K CB 0.106 32.801 32.500 0.326 0.000 0.850 317 K HN 0.526 nan 8.250 nan 0.000 0.521 318 G N 0.482 109.379 108.800 0.162 0.000 2.157 318 G HA2 -0.219 3.745 3.960 0.005 0.000 0.248 318 G HA3 -0.219 3.745 3.960 0.005 0.000 0.248 318 G C 0.306 175.118 174.900 -0.146 0.000 0.979 318 G CA -0.193 44.969 45.100 0.103 0.000 0.650 318 G HN 0.498 nan 8.290 nan 0.000 0.529 319 G N -0.811 107.680 108.800 -0.515 0.000 2.705 319 G HA2 0.616 4.579 3.960 0.005 0.000 0.299 319 G HA3 0.616 4.579 3.960 0.005 0.000 0.299 319 G C -0.588 173.940 174.900 -0.620 0.000 1.315 319 G CA -0.618 43.806 45.100 -1.128 0.000 1.045 319 G HN 0.252 nan 8.290 nan 0.000 0.517 320 N N -1.166 117.195 118.700 -0.565 0.000 2.370 320 N HA 0.493 5.236 4.740 0.005 0.000 0.303 320 N C -1.075 174.309 175.510 -0.210 0.000 1.103 320 N CA -0.609 52.242 53.050 -0.332 0.000 0.848 320 N CB 2.201 40.449 38.487 -0.400 0.000 1.235 320 N HN 0.392 nan 8.380 nan 0.000 0.496 321 L N 1.630 122.814 121.223 -0.065 0.000 2.264 321 L HA 0.514 4.857 4.340 0.005 0.000 0.289 321 L C -1.079 175.833 176.870 0.069 0.000 1.044 321 L CA -0.565 54.300 54.840 0.041 0.000 0.807 321 L CB 0.642 42.706 42.059 0.009 0.000 1.192 321 L HN 0.437 nan 8.230 nan 0.000 0.425 322 L N 6.291 127.513 121.223 -0.003 0.000 2.417 322 L HA 0.440 4.783 4.340 0.005 0.000 0.258 322 L C -0.878 175.953 176.870 -0.066 0.000 1.088 322 L CA -0.315 54.444 54.840 -0.135 0.000 0.975 322 L CB 0.609 42.512 42.059 -0.261 0.000 1.341 322 L HN 0.689 nan 8.230 nan 0.000 0.431 323 L N 3.906 125.159 121.223 0.050 0.000 2.410 323 L HA 0.305 4.648 4.340 0.005 0.000 0.273 323 L C 0.109 177.006 176.870 0.046 0.000 1.144 323 L CA 0.452 55.331 54.840 0.065 0.000 0.863 323 L CB 0.560 42.762 42.059 0.238 0.000 1.140 323 L HN 0.735 nan 8.230 nan 0.000 0.463 324 N N 3.304 122.014 118.700 0.017 0.000 2.498 324 N HA 0.541 5.284 4.740 0.005 0.000 0.287 324 N C -1.412 174.063 175.510 -0.058 0.000 1.097 324 N CA -0.483 52.595 53.050 0.047 0.000 0.973 324 N CB 1.285 39.745 38.487 -0.044 0.000 1.153 324 N HN 0.383 nan 8.380 nan 0.000 0.472 325 V N 1.147 121.034 119.914 -0.046 0.000 2.604 325 V HA 0.711 4.834 4.120 0.005 0.000 0.305 325 V C 0.321 176.376 176.094 -0.064 0.000 1.043 325 V CA -0.790 61.461 62.300 -0.082 0.000 0.888 325 V CB 1.747 33.500 31.823 -0.117 0.000 0.995 325 V HN 0.847 nan 8.190 nan 0.000 0.429 326 G N 4.847 113.621 108.800 -0.043 0.000 3.039 326 G HA2 0.616 4.579 3.960 0.005 0.000 0.329 326 G HA3 0.616 4.579 3.960 0.005 0.000 0.329 326 G C -2.996 171.916 174.900 0.020 0.000 1.361 326 G CA -1.378 43.754 45.100 0.053 0.000 1.088 326 G HN 0.484 nan 8.290 nan 0.000 0.501 327 P HA 0.122 nan 4.420 nan 0.000 0.270 327 P C 0.257 177.533 177.300 -0.039 0.000 1.223 327 P CA -0.034 62.909 63.100 -0.263 0.000 0.785 327 P CB 1.038 32.315 31.700 -0.705 0.000 0.923 328 K N 0.532 120.856 120.400 -0.127 0.000 2.102 328 K HA 0.256 4.579 4.320 0.005 0.000 0.244 328 K C 1.886 178.717 176.600 0.385 0.000 1.021 328 K CA -0.205 56.032 56.287 -0.083 0.000 0.913 328 K CB -0.002 32.342 32.500 -0.261 0.000 1.062 328 K HN 0.498 nan 8.250 nan 0.000 0.485 329 G N 1.286 110.285 108.800 0.331 0.000 2.485 329 G HA2 -0.270 3.693 3.960 0.005 0.000 0.221 329 G HA3 -0.270 3.693 3.960 0.005 0.000 0.221 329 G C 0.887 176.059 174.900 0.454 0.000 1.115 329 G CA 1.271 46.645 45.100 0.456 0.000 0.751 329 G HN 0.810 nan 8.290 nan 0.000 0.567 330 D N -0.723 119.866 120.400 0.314 0.000 2.355 330 D HA 0.192 4.835 4.640 0.005 0.000 0.218 330 D C 1.665 178.159 176.300 0.324 0.000 1.004 330 D CA 0.722 54.866 54.000 0.241 0.000 0.880 330 D CB -0.552 40.343 40.800 0.159 0.000 0.911 330 D HN 0.558 nan 8.370 nan 0.000 0.528 331 G N 0.188 109.276 108.800 0.479 0.000 2.131 331 G HA2 -0.213 3.750 3.960 0.005 0.000 0.223 331 G HA3 -0.213 3.750 3.960 0.005 0.000 0.223 331 G C 0.313 175.504 174.900 0.484 0.000 0.990 331 G CA 0.369 45.748 45.100 0.466 0.000 0.671 331 G HN 0.791 nan 8.290 nan 0.000 0.521 332 T N -1.331 113.397 114.554 0.289 0.000 2.925 332 T HA 0.765 5.118 4.350 0.005 0.000 0.285 332 T C 0.177 174.886 174.700 0.015 0.000 1.021 332 T CA -0.958 61.262 62.100 0.199 0.000 1.042 332 T CB 2.406 71.329 68.868 0.092 0.000 1.037 332 T HN 0.446 nan 8.240 nan 0.000 0.481 333 I N 3.014 123.546 120.570 -0.063 0.000 2.312 333 I HA 0.315 4.488 4.170 0.005 0.000 0.290 333 I C -2.257 173.781 176.117 -0.132 0.000 1.008 333 I CA -2.735 58.439 61.300 -0.210 0.000 1.226 333 I CB 1.714 39.506 38.000 -0.346 0.000 1.371 333 I HN 0.465 nan 8.210 nan 0.000 0.468 334 P HA -0.037 nan 4.420 nan 0.000 0.264 334 P C 0.323 177.604 177.300 -0.032 0.000 1.183 334 P CA 0.068 63.123 63.100 -0.076 0.000 0.763 334 P CB 0.593 32.275 31.700 -0.029 0.000 0.807 335 D N 2.022 122.415 120.400 -0.011 0.000 2.149 335 D HA -0.179 4.465 4.640 0.005 0.000 0.194 335 D C 1.858 178.160 176.300 0.003 0.000 1.001 335 D CA 1.425 55.424 54.000 -0.002 0.000 0.849 335 D CB -0.033 40.772 40.800 0.008 0.000 0.939 335 D HN 0.383 nan 8.370 nan 0.000 0.449 336 L N 0.642 121.874 121.223 0.016 0.000 2.042 336 L HA -0.245 4.099 4.340 0.005 0.000 0.210 336 L C 2.677 179.550 176.870 0.005 0.000 1.076 336 L CA 1.309 56.158 54.840 0.015 0.000 0.749 336 L CB -0.245 41.833 42.059 0.031 0.000 0.893 336 L HN 0.065 nan 8.230 nan 0.000 0.432 337 Q N -0.649 119.151 119.800 0.001 0.000 2.049 337 Q HA -0.234 4.109 4.340 0.005 0.000 0.198 337 Q C 2.225 178.220 176.000 -0.009 0.000 0.971 337 Q CA 1.295 57.092 55.803 -0.010 0.000 0.833 337 Q CB -0.033 28.689 28.738 -0.026 0.000 0.896 337 Q HN 0.342 nan 8.270 nan 0.000 0.434 338 K N 1.169 121.557 120.400 -0.020 0.000 2.009 338 K HA -0.230 4.094 4.320 0.005 0.000 0.210 338 K C 1.807 178.410 176.600 0.004 0.000 1.049 338 K CA 1.698 57.976 56.287 -0.016 0.000 0.929 338 K CB 0.076 32.559 32.500 -0.029 0.000 0.714 338 K HN 0.183 nan 8.250 nan 0.000 0.440 339 E N -0.076 120.125 120.200 0.002 0.000 2.097 339 E HA -0.230 4.123 4.350 0.005 0.000 0.196 339 E C 2.168 178.772 176.600 0.007 0.000 1.000 339 E CA 1.464 57.867 56.400 0.006 0.000 0.804 339 E CB -0.065 29.636 29.700 0.001 0.000 0.740 339 E HN 0.268 nan 8.360 nan 0.000 0.454 340 R N 0.322 120.823 120.500 0.001 0.000 2.115 340 R HA -0.036 4.307 4.340 0.005 0.000 0.230 340 R C 2.407 178.717 176.300 0.018 0.000 1.111 340 R CA 0.679 56.775 56.100 -0.008 0.000 0.976 340 R CB -0.157 30.128 30.300 -0.025 0.000 0.870 340 R HN 0.165 nan 8.270 nan 0.000 0.445 341 L N 0.331 121.583 121.223 0.048 0.000 2.093 341 L HA -0.160 4.183 4.340 0.005 0.000 0.208 341 L C 2.148 179.084 176.870 0.110 0.000 1.085 341 L CA 1.155 56.058 54.840 0.106 0.000 0.755 341 L CB -0.283 41.850 42.059 0.124 0.000 0.904 341 L HN 0.211 nan 8.230 nan 0.000 0.435 342 L N -0.827 120.440 121.223 0.073 0.000 2.156 342 L HA -0.076 4.267 4.340 0.005 0.000 0.208 342 L C 2.600 179.518 176.870 0.079 0.000 1.095 342 L CA 1.138 56.023 54.840 0.074 0.000 0.770 342 L CB -0.944 41.144 42.059 0.048 0.000 0.914 342 L HN 0.289 nan 8.230 nan 0.000 0.439 343 G N 0.034 108.867 108.800 0.056 0.000 2.422 343 G HA2 -0.231 3.732 3.960 0.005 0.000 0.218 343 G HA3 -0.231 3.732 3.960 0.005 0.000 0.218 343 G C 1.565 176.517 174.900 0.086 0.000 1.140 343 G CA 0.411 45.546 45.100 0.058 0.000 0.775 343 G HN 0.205 nan 8.290 nan 0.000 0.545 344 L N 1.451 122.710 121.223 0.060 0.000 2.056 344 L HA 0.231 4.574 4.340 0.005 0.000 0.207 344 L C 2.724 179.706 176.870 0.187 0.000 1.078 344 L CA 2.202 57.074 54.840 0.053 0.000 0.749 344 L CB -0.890 41.143 42.059 -0.043 0.000 0.901 344 L HN 0.130 nan 8.230 nan 0.000 0.433 345 G N -1.252 107.667 108.800 0.199 0.000 2.422 345 G HA2 -0.258 3.705 3.960 0.005 0.000 0.218 345 G HA3 -0.258 3.705 3.960 0.005 0.000 0.218 345 G C 1.467 176.492 174.900 0.209 0.000 1.146 345 G CA 0.803 46.042 45.100 0.232 0.000 0.769 345 G HN 0.485 nan 8.290 nan 0.000 0.547 346 E N -0.839 119.470 120.200 0.181 0.000 2.072 346 E HA -0.123 4.230 4.350 0.005 0.000 0.191 346 E C 1.948 178.684 176.600 0.226 0.000 0.985 346 E CA 0.890 57.387 56.400 0.161 0.000 0.801 346 E CB -0.240 29.537 29.700 0.128 0.000 0.750 346 E HN 0.652 nan 8.360 nan 0.000 0.452 347 W N 0.682 122.033 121.300 0.084 0.000 2.402 347 W HA -0.095 4.568 4.660 0.005 0.000 0.286 347 W C 1.455 178.079 176.519 0.176 0.000 1.221 347 W CA 0.968 58.403 57.345 0.150 0.000 1.257 347 W CB 0.035 29.552 29.460 0.096 0.000 1.120 347 W HN 0.007 nan 8.180 nan 0.000 0.551 348 L N 0.307 121.779 121.223 0.414 0.000 2.141 348 L HA -0.124 4.219 4.340 0.005 0.000 0.209 348 L C 2.666 179.628 176.870 0.153 0.000 1.094 348 L CA 1.149 56.158 54.840 0.281 0.000 0.763 348 L CB -0.678 41.614 42.059 0.387 0.000 0.908 348 L HN -0.086 nan 8.230 nan 0.000 0.437 349 R N -0.151 120.420 120.500 0.118 0.000 2.115 349 R HA -0.148 4.195 4.340 0.005 0.000 0.230 349 R C 2.236 178.494 176.300 -0.071 0.000 1.111 349 R CA 1.241 57.370 56.100 0.049 0.000 0.976 349 R CB 0.041 30.367 30.300 0.042 0.000 0.870 349 R HN 0.289 nan 8.270 nan 0.000 0.445 350 K N -1.072 119.205 120.400 -0.204 0.000 2.067 350 K HA -0.062 4.262 4.320 0.005 0.000 0.203 350 K C 0.862 177.110 176.600 -0.587 0.000 1.048 350 K CA 1.093 57.094 56.287 -0.477 0.000 0.954 350 K CB 0.256 32.271 32.500 -0.809 0.000 0.737 350 K HN 0.169 nan 8.250 nan 0.000 0.444 351 Y N -0.686 119.295 120.300 -0.532 0.000 2.507 351 Y HA 0.212 4.765 4.550 0.005 0.000 0.254 351 Y C 1.779 177.341 175.900 -0.564 0.000 1.171 351 Y CA -0.280 57.389 58.100 -0.717 0.000 1.238 351 Y CB 0.222 37.812 38.460 -1.451 0.000 1.148 351 Y HN 0.093 nan 8.280 nan 0.000 0.525 352 G N 0.567 109.289 108.800 -0.130 0.000 2.545 352 G HA2 -0.419 3.544 3.960 0.005 0.000 0.222 352 G HA3 -0.419 3.544 3.960 0.005 0.000 0.222 352 G C 1.335 176.264 174.900 0.049 0.000 1.126 352 G CA 1.819 46.966 45.100 0.078 0.000 0.754 352 G HN 0.402 nan 8.290 nan 0.000 0.583 353 D N 0.299 120.719 120.400 0.033 0.000 2.263 353 D HA 0.132 4.775 4.640 0.005 0.000 0.208 353 D C 2.373 178.420 176.300 -0.422 0.000 0.971 353 D CA 1.076 55.083 54.000 0.012 0.000 0.867 353 D CB -0.223 40.706 40.800 0.216 0.000 0.929 353 D HN 0.301 nan 8.370 nan 0.000 0.492 354 A N -0.605 121.712 122.820 -0.838 0.000 2.307 354 A HA 0.198 4.521 4.320 0.005 0.000 0.218 354 A C 1.378 178.551 177.584 -0.685 0.000 1.228 354 A CA 0.012 51.137 52.037 -1.520 0.000 0.857 354 A CB 0.002 18.066 19.000 -1.560 0.000 0.897 354 A HN 0.201 nan 8.150 nan 0.000 0.495 355 I N -2.376 117.931 120.570 -0.438 0.000 3.674 355 I HA 0.149 4.322 4.170 0.005 0.000 0.248 355 I C 0.420 176.389 176.117 -0.246 0.000 1.134 355 I CA -0.083 61.014 61.300 -0.338 0.000 1.519 355 I CB -1.460 36.270 38.000 -0.450 0.000 1.598 355 I HN 0.242 nan 8.210 nan 0.000 0.442 356 Y N 2.174 122.466 120.300 -0.013 0.000 2.903 356 Y HA 0.183 4.736 4.550 0.005 0.000 0.338 356 Y C 1.748 177.667 175.900 0.032 0.000 1.265 356 Y CA 1.122 59.239 58.100 0.029 0.000 1.532 356 Y CB -0.149 38.339 38.460 0.047 0.000 1.293 356 Y HN 0.527 nan 8.280 nan 0.000 0.609 357 G N 1.454 110.387 108.800 0.221 0.000 2.244 357 G HA2 -0.335 3.628 3.960 0.005 0.000 0.274 357 G HA3 -0.335 3.628 3.960 0.005 0.000 0.274 357 G C 0.232 175.210 174.900 0.129 0.000 1.002 357 G CA 0.579 45.773 45.100 0.157 0.000 0.740 357 G HN 0.914 nan 8.290 nan 0.000 0.516 358 T N -2.504 112.113 114.554 0.104 0.000 2.824 358 T HA 0.744 5.097 4.350 0.005 0.000 0.277 358 T C 0.301 175.063 174.700 0.104 0.000 0.975 358 T CA 0.179 62.352 62.100 0.122 0.000 0.966 358 T CB 2.125 71.056 68.868 0.106 0.000 1.054 358 T HN 0.428 nan 8.240 nan 0.000 0.533 359 S N -0.243 115.533 115.700 0.128 0.000 2.634 359 S HA 0.658 5.131 4.470 0.005 0.000 0.296 359 S C 0.079 174.769 174.600 0.151 0.000 1.104 359 S CA -0.825 57.447 58.200 0.119 0.000 0.920 359 S CB 1.586 64.857 63.200 0.118 0.000 1.111 359 S HN 1.016 nan 8.310 nan 0.000 0.493 360 V N 0.308 120.311 119.914 0.149 0.000 2.924 360 V HA 0.478 4.602 4.120 0.005 0.000 0.305 360 V C 0.183 176.434 176.094 0.262 0.000 1.073 360 V CA -0.297 62.116 62.300 0.189 0.000 1.098 360 V CB 0.284 32.193 31.823 0.144 0.000 1.000 360 V HN 0.921 nan 8.190 nan 0.000 0.484 361 W N 1.899 123.240 121.300 0.068 0.000 1.941 361 W HA 0.426 5.089 4.660 0.005 0.000 0.629 361 W C 1.757 178.274 176.519 -0.004 0.000 1.517 361 W CA 0.135 57.493 57.345 0.022 0.000 1.502 361 W CB 0.591 30.054 29.460 0.005 0.000 3.266 361 W HN 0.756 nan 8.180 nan 0.000 0.765 362 E N 0.296 120.062 120.200 -0.723 0.000 2.112 362 E HA -0.021 4.332 4.350 0.005 0.000 0.190 362 E C 0.192 176.547 176.600 -0.409 0.000 0.979 362 E CA 0.785 56.752 56.400 -0.722 0.000 0.814 362 E CB 0.149 29.118 29.700 -1.219 0.000 0.762 362 E HN 0.224 nan 8.360 nan 0.000 0.460 363 R N -0.399 119.912 120.500 -0.315 0.000 2.836 363 R HA 0.392 4.735 4.340 0.005 0.000 0.269 363 R C 0.690 177.160 176.300 0.282 0.000 1.010 363 R CA -0.452 55.625 56.100 -0.039 0.000 0.930 363 R CB 0.680 30.929 30.300 -0.086 0.000 1.218 363 R HN 0.064 nan 8.270 nan 0.000 0.473 364 C N -2.214 117.248 119.300 0.270 0.000 2.674 364 C HA 0.520 4.983 4.460 0.005 0.000 0.276 364 C C 0.469 175.623 174.990 0.274 0.000 1.300 364 C CA -0.294 58.905 59.018 0.303 0.000 1.732 364 C CB -0.892 26.935 27.740 0.145 0.000 2.076 364 C HN 0.619 nan 8.230 nan 0.000 0.548 365 C N 0.976 120.445 119.300 0.282 0.000 3.080 365 C HA 0.963 5.426 4.460 0.005 0.000 0.307 365 C C 0.174 175.274 174.990 0.183 0.000 1.311 365 C CA 0.365 59.425 59.018 0.069 0.000 1.533 365 C CB 1.043 28.792 27.740 0.015 0.000 1.970 365 C HN 0.923 nan 8.230 nan 0.000 0.467 366 A N 1.241 124.027 122.820 -0.057 0.000 2.540 366 A HA 0.916 5.239 4.320 0.005 0.000 0.291 366 A C -1.808 175.701 177.584 -0.124 0.000 1.083 366 A CA -0.658 51.387 52.037 0.013 0.000 0.650 366 A CB 1.305 20.434 19.000 0.215 0.000 1.292 366 A HN 1.056 nan 8.150 nan 0.000 0.435 367 K N -0.500 119.857 120.400 -0.072 0.000 2.532 367 K HA 0.739 5.062 4.320 0.005 0.000 0.265 367 K C -0.387 176.183 176.600 -0.050 0.000 0.948 367 K CA -0.067 56.163 56.287 -0.096 0.000 0.842 367 K CB 1.765 34.227 32.500 -0.064 0.000 1.392 367 K HN 1.043 nan 8.250 nan 0.000 0.436 368 T N -1.855 112.676 114.554 -0.038 0.000 2.849 368 T HA 0.093 4.447 4.350 0.005 0.000 0.284 368 T C 1.041 175.762 174.700 0.035 0.000 1.004 368 T CA -0.440 61.680 62.100 0.033 0.000 1.021 368 T CB 1.305 70.233 68.868 0.100 0.000 1.013 368 T HN 0.838 nan 8.240 nan 0.000 0.527 369 E N 0.459 120.689 120.200 0.051 0.000 2.273 369 E HA -0.212 4.141 4.350 0.005 0.000 0.198 369 E C 0.570 177.189 176.600 0.031 0.000 1.002 369 E CA 1.481 57.905 56.400 0.040 0.000 0.828 369 E CB -0.066 29.662 29.700 0.046 0.000 0.747 369 E HN 0.828 nan 8.360 nan 0.000 0.491 370 D N -1.909 118.512 120.400 0.036 0.000 2.559 370 D HA 0.141 4.784 4.640 0.005 0.000 0.234 370 D C 0.780 177.091 176.300 0.018 0.000 1.226 370 D CA 0.285 54.301 54.000 0.027 0.000 0.830 370 D CB 0.319 41.138 40.800 0.032 0.000 1.028 370 D HN 0.167 nan 8.370 nan 0.000 0.492 371 G N -0.107 108.699 108.800 0.010 0.000 2.143 371 G HA2 -0.264 3.699 3.960 0.005 0.000 0.248 371 G HA3 -0.264 3.699 3.960 0.005 0.000 0.248 371 G C 0.266 175.151 174.900 -0.025 0.000 0.991 371 G CA 0.291 45.386 45.100 -0.009 0.000 0.689 371 G HN 0.436 nan 8.290 nan 0.000 0.522 372 T N 1.789 116.337 114.554 -0.010 0.000 2.794 372 T HA 0.412 4.765 4.350 0.005 0.000 0.296 372 T C 0.371 175.000 174.700 -0.119 0.000 0.949 372 T CA -0.189 61.893 62.100 -0.030 0.000 1.101 372 T CB 1.192 70.104 68.868 0.073 0.000 0.905 372 T HN 0.247 nan 8.240 nan 0.000 0.516 373 E N 2.777 122.870 120.200 -0.179 0.000 2.360 373 E HA 0.273 4.626 4.350 0.005 0.000 0.269 373 E C -0.127 176.250 176.600 -0.371 0.000 1.022 373 E CA 0.032 56.285 56.400 -0.244 0.000 0.887 373 E CB 1.009 30.567 29.700 -0.236 0.000 0.990 373 E HN 0.518 nan 8.360 nan 0.000 0.426 374 I N 3.275 123.578 120.570 -0.445 0.000 2.530 374 I HA 0.340 4.513 4.170 0.005 0.000 0.297 374 I C 0.137 175.819 176.117 -0.724 0.000 1.011 374 I CA -0.893 60.001 61.300 -0.678 0.000 1.107 374 I CB 1.396 38.884 38.000 -0.853 0.000 1.285 374 I HN 0.038 nan 8.210 nan 0.000 0.436 375 R N 4.841 124.901 120.500 -0.733 0.000 2.740 375 R HA 0.621 4.964 4.340 0.005 0.000 0.282 375 R C -1.418 174.473 176.300 -0.683 0.000 0.969 375 R CA -0.875 54.855 56.100 -0.617 0.000 0.918 375 R CB 1.786 31.912 30.300 -0.290 0.000 1.175 375 R HN 0.371 nan 8.270 nan 0.000 0.464 376 F N 0.084 120.053 119.950 0.031 0.000 2.480 376 F HA 0.598 5.128 4.527 0.005 0.000 0.329 376 F C 0.901 176.756 175.800 0.092 0.000 1.091 376 F CA -0.671 57.359 58.000 0.051 0.000 0.972 376 F CB 2.258 41.361 39.000 0.172 0.000 1.150 376 F HN 0.447 nan 8.300 nan 0.000 0.467 377 T N -0.461 114.261 114.554 0.280 0.000 2.864 377 T HA 0.714 5.067 4.350 0.005 0.000 0.299 377 T C -1.109 173.737 174.700 0.244 0.000 1.166 377 T CA -1.090 61.161 62.100 0.251 0.000 1.007 377 T CB 2.550 71.531 68.868 0.188 0.000 1.219 377 T HN 0.766 nan 8.240 nan 0.000 0.506 378 R N -0.245 120.389 120.500 0.223 0.000 2.837 378 R HA 0.721 5.064 4.340 0.005 0.000 0.271 378 R C -1.496 174.912 176.300 0.180 0.000 0.993 378 R CA -0.907 55.265 56.100 0.120 0.000 0.931 378 R CB 1.677 32.045 30.300 0.113 0.000 1.206 378 R HN 0.750 nan 8.270 nan 0.000 0.474 379 K N 2.895 123.346 120.400 0.085 0.000 2.832 379 K HA 0.263 4.586 4.320 0.005 0.000 0.243 379 K C -0.802 175.819 176.600 0.036 0.000 1.117 379 K CA -0.488 55.873 56.287 0.124 0.000 1.068 379 K CB 0.555 33.209 32.500 0.257 0.000 1.286 379 K HN 0.863 nan 8.250 nan 0.000 0.553 380 C N 0.082 119.409 119.300 0.045 0.000 0.175 380 C HA -0.349 4.114 4.460 0.005 0.000 0.017 380 C C 1.863 176.851 174.990 -0.004 0.000 0.172 380 C CA 1.379 60.413 59.018 0.028 0.000 0.499 380 C CB -1.377 26.380 27.740 0.027 0.000 3.212 380 C HN 1.029 nan 8.230 nan 0.000 1.118 381 N N 1.352 120.037 118.700 -0.026 0.000 2.463 381 N HA 0.035 4.778 4.740 0.005 0.000 0.181 381 N C 0.154 175.582 175.510 -0.137 0.000 1.078 381 N CA 0.174 53.192 53.050 -0.054 0.000 0.902 381 N CB -0.118 38.349 38.487 -0.035 0.000 0.970 381 N HN 0.678 nan 8.380 nan 0.000 0.451 382 R N 1.286 121.673 120.500 -0.188 0.000 2.234 382 R HA 0.381 4.725 4.340 0.005 0.000 0.324 382 R C -0.619 175.339 176.300 -0.569 0.000 1.054 382 R CA -0.180 55.697 56.100 -0.372 0.000 0.912 382 R CB 1.177 31.240 30.300 -0.396 0.000 1.030 382 R HN 0.177 nan 8.270 nan 0.000 0.455 383 I N 4.047 124.239 120.570 -0.630 0.000 2.362 383 I HA 0.275 4.448 4.170 0.005 0.000 0.289 383 I C -0.437 175.313 176.117 -0.612 0.000 0.994 383 I CA -0.655 60.244 61.300 -0.669 0.000 1.158 383 I CB 0.944 38.444 38.000 -0.833 0.000 1.315 383 I HN 0.384 nan 8.210 nan 0.000 0.451 384 F N 5.413 125.273 119.950 -0.150 0.000 2.396 384 F HA 0.423 4.953 4.527 0.006 0.000 0.343 384 F C 0.236 176.021 175.800 -0.025 0.000 1.104 384 F CA -0.739 57.211 58.000 -0.084 0.000 1.161 384 F CB 1.347 40.284 39.000 -0.106 0.000 1.146 384 F HN 0.045 nan 8.300 nan 0.000 0.522 385 V N 5.442 125.471 119.914 0.192 0.000 2.326 385 V HA 0.369 4.492 4.120 0.005 0.000 0.281 385 V C -0.191 175.971 176.094 0.114 0.000 1.015 385 V CA -0.610 61.779 62.300 0.148 0.000 0.823 385 V CB 1.060 33.012 31.823 0.214 0.000 1.009 385 V HN 0.536 nan 8.190 nan 0.000 0.436 386 I N 5.228 125.754 120.570 -0.073 0.000 2.339 386 I HA 0.461 4.635 4.170 0.005 0.000 0.290 386 I C -0.636 175.390 176.117 -0.151 0.000 0.994 386 I CA -0.254 61.023 61.300 -0.038 0.000 1.191 386 I CB 1.304 39.253 38.000 -0.086 0.000 1.343 386 I HN 0.349 nan 8.210 nan 0.000 0.458 387 F N 6.097 125.952 119.950 -0.159 0.000 2.404 387 F HA 0.344 4.875 4.527 0.005 0.000 0.345 387 F C 0.439 176.097 175.800 -0.237 0.000 1.110 387 F CA -0.609 57.287 58.000 -0.173 0.000 1.130 387 F CB 0.892 39.837 39.000 -0.091 0.000 1.129 387 F HN 0.237 nan 8.300 nan 0.000 0.500 388 L N 4.343 125.408 121.223 -0.264 0.000 2.423 388 L HA 0.525 4.868 4.340 0.005 0.000 0.249 388 L C 0.530 177.100 176.870 -0.500 0.000 1.276 388 L CA -0.234 54.175 54.840 -0.719 0.000 1.199 388 L CB -0.987 40.484 42.059 -0.979 0.000 1.407 388 L HN 0.876 nan 8.230 nan 0.000 0.410 389 G N 1.766 110.529 108.800 -0.063 0.000 2.357 389 G HA2 0.026 3.989 3.960 0.005 0.000 0.643 389 G HA3 0.026 3.989 3.960 0.005 0.000 0.643 389 G C -1.181 173.789 174.900 0.116 0.000 1.358 389 G CA -1.034 44.137 45.100 0.117 0.000 0.986 389 G HN 0.152 nan 8.290 nan 0.000 0.620 390 I N 1.777 122.404 120.570 0.096 0.000 2.354 390 I HA 0.313 4.486 4.170 0.005 0.000 0.286 390 I C -1.984 174.147 176.117 0.024 0.000 1.007 390 I CA -1.811 59.515 61.300 0.044 0.000 1.167 390 I CB 1.809 39.844 38.000 0.058 0.000 1.320 390 I HN 0.197 nan 8.210 nan 0.000 0.458 391 P HA 0.047 nan 4.420 nan 0.000 0.266 391 P C 0.919 178.216 177.300 -0.006 0.000 1.195 391 P CA -0.050 63.052 63.100 0.002 0.000 0.768 391 P CB 0.659 32.340 31.700 -0.031 0.000 0.838 392 T N -0.783 113.778 114.554 0.011 0.000 2.976 392 T HA 0.116 4.469 4.350 0.005 0.000 0.257 392 T C 1.140 175.842 174.700 0.004 0.000 1.051 392 T CA 0.466 62.571 62.100 0.009 0.000 1.141 392 T CB -0.766 68.112 68.868 0.015 0.000 0.881 392 T HN 0.446 nan 8.240 nan 0.000 0.461 393 G N 0.365 109.171 108.800 0.009 0.000 2.651 393 G HA2 0.346 4.310 3.960 0.005 0.000 0.260 393 G HA3 0.346 4.310 3.960 0.005 0.000 0.260 393 G C 0.282 175.182 174.900 -0.001 0.000 1.216 393 G CA -0.474 44.631 45.100 0.008 0.000 0.913 393 G HN 0.423 nan 8.290 nan 0.000 0.535 394 E N -0.910 119.291 120.200 0.002 0.000 2.307 394 E HA 0.018 4.371 4.350 0.005 0.000 0.195 394 E C 0.524 177.131 176.600 0.011 0.000 0.975 394 E CA -0.045 56.353 56.400 -0.004 0.000 0.878 394 E CB 0.324 30.023 29.700 -0.003 0.000 0.845 394 E HN 0.198 nan 8.360 nan 0.000 0.488 395 K N 1.883 122.297 120.400 0.023 0.000 2.234 395 K HA 0.254 4.577 4.320 0.005 0.000 0.282 395 K C -0.948 175.683 176.600 0.053 0.000 1.039 395 K CA 0.003 56.314 56.287 0.040 0.000 0.928 395 K CB 0.278 32.800 32.500 0.037 0.000 1.039 395 K HN -0.081 nan 8.250 nan 0.000 0.470 396 I N 4.767 125.383 120.570 0.077 0.000 2.466 396 I HA 0.280 4.453 4.170 0.005 0.000 0.289 396 I C -0.956 175.244 176.117 0.137 0.000 1.026 396 I CA -1.371 59.997 61.300 0.113 0.000 1.078 396 I CB 2.199 40.271 38.000 0.120 0.000 1.249 396 I HN 0.197 nan 8.210 nan 0.000 0.429 397 V N 6.901 126.893 119.914 0.130 0.000 2.350 397 V HA 0.435 4.558 4.120 0.005 0.000 0.285 397 V C 0.097 176.262 176.094 0.118 0.000 1.014 397 V CA -0.491 61.878 62.300 0.116 0.000 0.831 397 V CB 1.545 33.417 31.823 0.083 0.000 1.000 397 V HN 0.477 nan 8.190 nan 0.000 0.433 398 I N 4.377 125.022 120.570 0.126 0.000 2.312 398 I HA 0.306 4.480 4.170 0.005 0.000 0.291 398 I C 0.616 176.785 176.117 0.087 0.000 1.031 398 I CA -0.295 61.067 61.300 0.102 0.000 1.293 398 I CB 0.815 38.892 38.000 0.128 0.000 1.403 398 I HN 0.642 nan 8.210 nan 0.000 0.484 399 E N 6.091 126.329 120.200 0.064 0.000 2.338 399 E HA 0.062 4.415 4.350 0.005 0.000 0.272 399 E C -0.586 176.052 176.600 0.062 0.000 1.029 399 E CA -0.360 56.072 56.400 0.055 0.000 0.872 399 E CB 0.467 30.188 29.700 0.036 0.000 1.015 399 E HN 0.511 nan 8.360 nan 0.000 0.417 400 D N 1.220 121.652 120.400 0.053 0.000 2.705 400 D HA -0.191 4.452 4.640 0.005 0.000 0.240 400 D C -1.002 175.333 176.300 0.058 0.000 1.137 400 D CA 0.741 54.768 54.000 0.046 0.000 0.677 400 D CB -0.824 39.996 40.800 0.034 0.000 1.049 400 D HN 0.179 nan 8.370 nan 0.000 0.427 401 L N 0.286 121.551 121.223 0.070 0.000 2.526 401 L HA 0.444 4.787 4.340 0.005 0.000 0.263 401 L C -1.349 175.569 176.870 0.079 0.000 0.943 401 L CA -0.418 54.469 54.840 0.079 0.000 0.859 401 L CB 1.941 44.078 42.059 0.130 0.000 1.313 401 L HN 0.022 nan 8.230 nan 0.000 0.406 402 N N 4.308 123.049 118.700 0.068 0.000 2.328 402 N HA 0.819 5.562 4.740 0.005 0.000 0.299 402 N C -1.674 173.889 175.510 0.089 0.000 1.179 402 N CA -0.858 52.240 53.050 0.079 0.000 0.793 402 N CB 2.171 40.693 38.487 0.058 0.000 1.366 402 N HN 0.476 nan 8.380 nan 0.000 0.493 403 L N 0.709 121.995 121.223 0.104 0.000 2.388 403 L HA 0.443 4.787 4.340 0.005 0.000 0.264 403 L C -0.375 176.562 176.870 0.113 0.000 0.998 403 L CA -0.633 54.258 54.840 0.086 0.000 0.817 403 L CB 2.189 44.252 42.059 0.006 0.000 1.338 403 L HN 0.614 nan 8.230 nan 0.000 0.414 404 S N -0.182 115.570 115.700 0.087 0.000 2.256 404 S HA 0.525 4.999 4.470 0.005 0.000 0.210 404 S C 0.241 174.885 174.600 0.074 0.000 1.329 404 S CA 0.005 58.258 58.200 0.089 0.000 1.267 404 S CB 1.161 64.401 63.200 0.066 0.000 1.086 404 S HN 0.695 nan 8.310 nan 0.000 0.468 405 A N 1.671 124.541 122.820 0.083 0.000 2.050 405 A HA 0.804 5.128 4.320 0.005 0.000 0.214 405 A C 1.720 179.383 177.584 0.133 0.000 1.577 405 A CA 0.651 52.714 52.037 0.044 0.000 0.752 405 A CB -0.762 18.185 19.000 -0.088 0.000 1.220 405 A HN 1.648 nan 8.150 nan 0.000 0.543 406 G N -2.148 106.848 108.800 0.327 0.000 2.259 406 G HA2 -0.077 3.886 3.960 0.005 0.000 0.217 406 G HA3 -0.077 3.886 3.960 0.005 0.000 0.217 406 G C 0.405 175.568 174.900 0.438 0.000 1.001 406 G CA 0.922 46.254 45.100 0.386 0.000 0.627 406 G HN 1.652 nan 8.290 nan 0.000 0.501 407 T N 0.218 114.917 114.554 0.242 0.000 3.170 407 T HA 0.557 4.911 4.350 0.005 0.000 0.315 407 T C -1.055 173.616 174.700 -0.050 0.000 0.967 407 T CA 0.067 62.270 62.100 0.171 0.000 1.024 407 T CB 1.371 70.299 68.868 0.099 0.000 1.018 407 T HN 0.770 nan 8.240 nan 0.000 0.449 408 V N 6.696 126.549 119.914 -0.101 0.000 2.417 408 V HA 0.662 4.785 4.120 0.005 0.000 0.291 408 V C 0.263 176.363 176.094 0.011 0.000 1.024 408 V CA -0.809 61.381 62.300 -0.183 0.000 0.861 408 V CB 1.656 33.231 31.823 -0.413 0.000 0.985 408 V HN 0.792 nan 8.190 nan 0.000 0.436 409 R N 1.587 122.104 120.500 0.029 0.000 2.919 409 R HA 0.501 4.844 4.340 0.005 0.000 0.260 409 R C -0.657 175.732 176.300 0.148 0.000 1.067 409 R CA -0.926 55.227 56.100 0.089 0.000 1.003 409 R CB 1.881 32.218 30.300 0.061 0.000 1.192 409 R HN 0.795 nan 8.270 nan 0.000 0.488 410 H N 1.977 121.091 119.070 0.073 0.000 2.562 410 H HA 0.029 4.589 4.556 0.005 0.000 0.314 410 H C 0.211 175.619 175.328 0.134 0.000 1.079 410 H CA -0.057 56.055 56.048 0.106 0.000 1.349 410 H CB 0.765 30.566 29.762 0.065 0.000 1.432 410 H HN 0.606 nan 8.280 nan 0.000 0.479 411 F N 5.017 124.795 119.950 -0.287 0.000 2.102 411 F HA -0.229 4.301 4.527 0.005 0.000 0.298 411 F C 1.804 177.496 175.800 -0.180 0.000 1.105 411 F CA 1.391 59.307 58.000 -0.141 0.000 1.239 411 F CB -0.090 38.909 39.000 -0.001 0.000 0.991 411 F HN 0.536 nan 8.300 nan 0.000 0.474 412 L N 0.173 121.187 121.223 -0.349 0.000 2.109 412 L HA -0.103 4.241 4.340 0.005 0.000 0.207 412 L C 2.468 179.251 176.870 -0.146 0.000 1.086 412 L CA 2.365 57.044 54.840 -0.269 0.000 0.760 412 L CB -0.887 41.145 42.059 -0.046 0.000 0.910 412 L HN 0.428 nan 8.230 nan 0.000 0.437 413 T N -5.199 109.420 114.554 0.109 0.000 3.040 413 T HA 0.321 4.674 4.350 0.005 0.000 0.252 413 T C 1.583 176.299 174.700 0.026 0.000 1.064 413 T CA 0.447 62.612 62.100 0.109 0.000 1.110 413 T CB 0.168 69.154 68.868 0.196 0.000 0.921 413 T HN 0.481 nan 8.240 nan 0.000 0.480 414 G N 1.442 110.254 108.800 0.019 0.000 2.225 414 G HA2 -0.233 3.731 3.960 0.005 0.000 0.254 414 G HA3 -0.233 3.731 3.960 0.005 0.000 0.254 414 G C -0.058 174.872 174.900 0.051 0.000 0.988 414 G CA -0.017 45.078 45.100 -0.008 0.000 0.625 414 G HN 0.585 nan 8.290 nan 0.000 0.527 415 E N 1.161 121.415 120.200 0.091 0.000 2.585 415 E HA 0.071 4.424 4.350 0.005 0.000 0.252 415 E C 0.964 177.619 176.600 0.092 0.000 0.981 415 E CA 0.101 56.546 56.400 0.074 0.000 0.943 415 E CB 0.543 30.274 29.700 0.051 0.000 0.923 415 E HN 0.575 nan 8.360 nan 0.000 0.486 416 R N 3.416 123.958 120.500 0.071 0.000 2.537 416 R HA 0.190 4.534 4.340 0.005 0.000 0.280 416 R C -0.301 176.060 176.300 0.102 0.000 1.058 416 R CA -0.044 56.109 56.100 0.089 0.000 1.057 416 R CB 0.353 30.698 30.300 0.076 0.000 0.973 416 R HN 0.377 nan 8.270 nan 0.000 0.438 417 L N 1.670 122.979 121.223 0.144 0.000 2.303 417 L HA 0.419 4.762 4.340 0.005 0.000 0.266 417 L C -0.081 176.930 176.870 0.236 0.000 1.011 417 L CA -0.944 53.988 54.840 0.154 0.000 0.818 417 L CB 1.972 44.121 42.059 0.149 0.000 1.326 417 L HN 0.551 nan 8.230 nan 0.000 0.435 418 S N 0.971 116.778 115.700 0.178 0.000 2.499 418 S HA 0.747 5.220 4.470 0.005 0.000 0.279 418 S C -0.873 173.866 174.600 0.230 0.000 1.219 418 S CA -0.441 57.844 58.200 0.143 0.000 1.062 418 S CB 0.160 63.386 63.200 0.045 0.000 0.978 418 S HN 0.408 nan 8.310 nan 0.000 0.489 419 F N 2.174 122.145 119.950 0.035 0.000 2.686 419 F HA 0.828 5.358 4.527 0.006 0.000 0.311 419 F C -1.151 174.671 175.800 0.036 0.000 1.128 419 F CA -1.136 56.889 58.000 0.043 0.000 0.946 419 F CB 1.165 40.196 39.000 0.053 0.000 1.336 419 F HN 0.637 nan 8.300 nan 0.000 0.457 420 K N 1.107 121.554 120.400 0.079 0.000 2.562 420 K HA 0.425 4.749 4.320 0.005 0.000 0.267 420 K C -2.090 174.599 176.600 0.148 0.000 0.938 420 K CA -0.892 55.395 56.287 0.001 0.000 0.840 420 K CB 1.841 34.300 32.500 -0.067 0.000 1.390 420 K HN 0.713 nan 8.250 nan 0.000 0.428 421 N N 1.940 120.721 118.700 0.134 0.000 2.430 421 N HA 0.153 4.896 4.740 0.005 0.000 0.265 421 N C -0.942 174.613 175.510 0.075 0.000 1.100 421 N CA -0.274 52.850 53.050 0.123 0.000 0.961 421 N CB 1.586 40.140 38.487 0.111 0.000 1.075 421 N HN 0.311 nan 8.380 nan 0.000 0.478 422 V N 2.109 122.067 119.914 0.072 0.000 2.266 422 V HA 0.423 4.547 4.120 0.005 0.000 0.271 422 V C 0.962 177.084 176.094 0.046 0.000 1.032 422 V CA -0.327 62.003 62.300 0.051 0.000 0.806 422 V CB 0.241 32.095 31.823 0.052 0.000 1.052 422 V HN 1.006 nan 8.190 nan 0.000 0.449 423 G N 5.256 114.078 108.800 0.038 0.000 2.539 423 G HA2 -0.290 3.673 3.960 0.005 0.000 0.256 423 G HA3 -0.290 3.673 3.960 0.005 0.000 0.256 423 G C 0.596 175.518 174.900 0.037 0.000 1.233 423 G CA 0.384 45.504 45.100 0.032 0.000 0.936 423 G HN 0.948 nan 8.290 nan 0.000 0.571 424 K N 0.869 121.288 120.400 0.032 0.000 2.569 424 K HA 0.192 4.515 4.320 0.005 0.000 0.193 424 K C 0.479 177.106 176.600 0.045 0.000 1.026 424 K CA 0.851 57.157 56.287 0.032 0.000 1.093 424 K CB -0.107 32.407 32.500 0.023 0.000 0.849 424 K HN 0.362 nan 8.250 nan 0.000 0.509 425 N N 0.568 119.301 118.700 0.055 0.000 2.653 425 N HA 0.447 5.190 4.740 0.005 0.000 0.294 425 N C -1.619 173.946 175.510 0.091 0.000 1.305 425 N CA -0.881 52.211 53.050 0.071 0.000 0.827 425 N CB 1.225 39.753 38.487 0.068 0.000 1.415 425 N HN 0.033 nan 8.380 nan 0.000 0.546 426 L N -0.059 121.230 121.223 0.111 0.000 2.385 426 L HA 0.463 4.807 4.340 0.005 0.000 0.273 426 L C -0.573 176.387 176.870 0.150 0.000 0.990 426 L CA -0.294 54.632 54.840 0.143 0.000 0.821 426 L CB 1.594 43.742 42.059 0.149 0.000 1.279 426 L HN 0.471 nan 8.230 nan 0.000 0.412 427 E N 4.559 124.858 120.200 0.164 0.000 2.212 427 E HA 0.702 5.056 4.350 0.005 0.000 0.268 427 E C -1.493 175.220 176.600 0.189 0.000 0.902 427 E CA -0.592 55.898 56.400 0.149 0.000 0.779 427 E CB 1.725 31.489 29.700 0.107 0.000 1.172 427 E HN 0.572 nan 8.360 nan 0.000 0.409 428 I N 1.430 122.100 120.570 0.167 0.000 2.827 428 I HA 0.220 4.393 4.170 0.005 0.000 0.298 428 I C -0.811 175.376 176.117 0.116 0.000 1.235 428 I CA -0.738 60.669 61.300 0.178 0.000 1.021 428 I CB 2.648 40.766 38.000 0.196 0.000 1.259 428 I HN 0.343 nan 8.210 nan 0.000 0.427 429 T N 4.167 118.782 114.554 0.102 0.000 2.758 429 T HA 0.531 4.884 4.350 0.005 0.000 0.285 429 T C -0.498 174.228 174.700 0.042 0.000 0.981 429 T CA -0.478 61.658 62.100 0.059 0.000 0.965 429 T CB 1.399 70.296 68.868 0.048 0.000 0.927 429 T HN 0.218 nan 8.240 nan 0.000 0.448 430 V N 6.588 126.508 119.914 0.010 0.000 2.349 430 V HA 0.322 4.445 4.120 0.005 0.000 0.284 430 V C -2.395 173.674 176.094 -0.041 0.000 1.014 430 V CA -2.338 59.950 62.300 -0.020 0.000 0.826 430 V CB 1.358 33.154 31.823 -0.046 0.000 1.009 430 V HN 0.650 nan 8.190 nan 0.000 0.431 431 P HA 0.018 nan 4.420 nan 0.000 0.262 431 P C 0.801 178.060 177.300 -0.068 0.000 1.182 431 P CA 0.145 63.214 63.100 -0.053 0.000 0.761 431 P CB 0.660 32.323 31.700 -0.061 0.000 0.795 432 K N 5.177 125.551 120.400 -0.045 0.000 2.211 432 K HA -0.221 4.102 4.320 0.005 0.000 0.204 432 K C 1.554 178.127 176.600 -0.046 0.000 1.047 432 K CA 1.738 58.002 56.287 -0.039 0.000 0.935 432 K CB -0.076 32.412 32.500 -0.020 0.000 0.728 432 K HN 0.343 nan 8.250 nan 0.000 0.452 433 K N 0.409 120.777 120.400 -0.052 0.000 2.152 433 K HA -0.155 4.168 4.320 0.005 0.000 0.206 433 K C 1.911 178.460 176.600 -0.085 0.000 1.048 433 K CA 1.524 57.780 56.287 -0.052 0.000 0.933 433 K CB -0.294 32.178 32.500 -0.047 0.000 0.721 433 K HN 0.157 nan 8.250 nan 0.000 0.447 434 L N 0.980 122.107 121.223 -0.160 0.000 2.049 434 L HA -0.060 4.283 4.340 0.005 0.000 0.203 434 L C 2.542 179.327 176.870 -0.142 0.000 1.074 434 L CA 0.812 55.459 54.840 -0.322 0.000 0.749 434 L CB -0.548 41.109 42.059 -0.670 0.000 0.907 434 L HN 0.117 nan 8.230 nan 0.000 0.439 435 L N -0.083 121.087 121.223 -0.089 0.000 2.137 435 L HA -0.256 4.087 4.340 0.005 0.000 0.213 435 L C 2.231 179.121 176.870 0.033 0.000 1.085 435 L CA 1.326 56.162 54.840 -0.006 0.000 0.760 435 L CB -0.460 41.582 42.059 -0.029 0.000 0.893 435 L HN 0.330 nan 8.230 nan 0.000 0.434 436 E N -0.936 119.271 120.200 0.012 0.000 2.482 436 E HA -0.117 4.236 4.350 0.005 0.000 0.196 436 E C 1.831 178.464 176.600 0.054 0.000 1.047 436 E CA 1.066 57.483 56.400 0.030 0.000 0.869 436 E CB 0.198 29.905 29.700 0.011 0.000 0.836 436 E HN 0.571 nan 8.360 nan 0.000 0.520 437 T N -2.383 112.217 114.554 0.076 0.000 3.037 437 T HA 0.040 4.394 4.350 0.005 0.000 0.251 437 T C 0.677 175.480 174.700 0.172 0.000 1.079 437 T CA -0.341 61.824 62.100 0.107 0.000 1.067 437 T CB 0.247 69.176 68.868 0.102 0.000 0.948 437 T HN -0.169 nan 8.240 nan 0.000 0.496 438 D N 1.526 122.064 120.400 0.230 0.000 2.357 438 D HA 0.305 4.948 4.640 0.005 0.000 0.242 438 D C 0.755 177.223 176.300 0.281 0.000 1.153 438 D CA -0.013 54.176 54.000 0.315 0.000 0.918 438 D CB 1.848 42.832 40.800 0.308 0.000 1.181 438 D HN 0.127 nan 8.370 nan 0.000 0.435 439 S N 0.284 116.224 115.700 0.400 0.000 2.370 439 S HA 0.146 4.620 4.470 0.005 0.000 0.214 439 S C 1.699 176.476 174.600 0.294 0.000 1.033 439 S CA 0.246 58.652 58.200 0.343 0.000 0.941 439 S CB 0.273 63.732 63.200 0.433 0.000 0.886 439 S HN 0.429 nan 8.310 nan 0.000 0.521 440 I N 0.565 121.350 120.570 0.359 0.000 4.526 440 I HA 0.152 4.325 4.170 0.005 0.000 0.330 440 I C -0.272 175.994 176.117 0.249 0.000 1.323 440 I CA 0.117 61.549 61.300 0.220 0.000 1.218 440 I CB 1.256 39.294 38.000 0.063 0.000 1.233 440 I HN 0.253 nan 8.210 nan 0.000 0.430 441 T N -0.442 114.258 114.554 0.244 0.000 2.893 441 T HA 0.575 4.928 4.350 0.005 0.000 0.293 441 T C -0.926 173.791 174.700 0.028 0.000 1.027 441 T CA -0.640 61.543 62.100 0.138 0.000 0.988 441 T CB 2.528 71.485 68.868 0.148 0.000 1.043 441 T HN -0.056 nan 8.240 nan 0.000 0.461 442 L N 3.439 124.694 121.223 0.053 0.000 2.290 442 L HA 0.707 5.050 4.340 0.005 0.000 0.284 442 L C -0.969 175.927 176.870 0.043 0.000 1.078 442 L CA -0.272 54.558 54.840 -0.017 0.000 0.815 442 L CB 0.725 42.576 42.059 -0.346 0.000 1.162 442 L HN 0.662 nan 8.230 nan 0.000 0.435 443 V N 6.842 126.780 119.914 0.041 0.000 2.444 443 V HA 0.468 4.592 4.120 0.005 0.000 0.294 443 V C 0.098 176.281 176.094 0.148 0.000 1.022 443 V CA -0.579 61.757 62.300 0.061 0.000 0.850 443 V CB 1.432 33.163 31.823 -0.153 0.000 0.992 443 V HN 0.684 nan 8.190 nan 0.000 0.426 444 L N 3.491 124.844 121.223 0.215 0.000 2.334 444 L HA 0.705 5.048 4.340 0.005 0.000 0.270 444 L C -0.135 176.856 176.870 0.201 0.000 1.018 444 L CA -0.554 54.410 54.840 0.206 0.000 0.811 444 L CB 2.172 44.356 42.059 0.208 0.000 1.271 444 L HN 0.679 nan 8.230 nan 0.000 0.443 445 E N 1.173 121.454 120.200 0.135 0.000 2.244 445 E HA 0.619 4.972 4.350 0.005 0.000 0.260 445 E C -1.486 175.047 176.600 -0.112 0.000 0.884 445 E CA -0.549 55.859 56.400 0.014 0.000 0.777 445 E CB 1.888 31.672 29.700 0.140 0.000 1.197 445 E HN 0.668 nan 8.360 nan 0.000 0.416 446 A N 3.128 125.808 122.820 -0.233 0.000 2.320 446 A HA 0.719 5.042 4.320 0.005 0.000 0.334 446 A C -0.985 176.444 177.584 -0.258 0.000 1.147 446 A CA -0.624 51.258 52.037 -0.258 0.000 0.820 446 A CB 1.571 20.381 19.000 -0.316 0.000 1.218 446 A HN 0.392 nan 8.150 nan 0.000 0.482 447 V N 3.084 122.884 119.914 -0.190 0.000 2.488 447 V HA 0.333 4.456 4.120 0.005 0.000 0.293 447 V C -0.092 175.948 176.094 -0.091 0.000 1.027 447 V CA -0.675 61.541 62.300 -0.141 0.000 0.862 447 V CB 1.165 32.933 31.823 -0.091 0.000 1.008 447 V HN 1.079 nan 8.190 nan 0.000 0.428 448 E N 0.000 120.152 120.200 -0.080 0.000 2.725 448 E HA 0.000 4.353 4.350 0.005 0.000 0.291 448 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 448 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 448 E HN 0.000 nan 8.360 nan 0.000 0.440