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 3glj_1_A DATA FIRST_RESID 4 DATA SEQUENCE TTGHSYEKYN NWETIEAWTK QVTSENPDLI SRTAIGTTFL GNNIYLLKVG DATA SEQUENCE KPGPNKPAIF MDcGFHAREW ISHAFcQWFV REAVLTYGYE SHMTEFLNKL DATA SEQUENCE DFYVLPVLNI DGYIYTWTKN RMWRKTRSTN AGTTcIGTDP NRNFDAGWcT DATA SEQUENCE TGASTDPcDE TYcGSAAESE KETKALADFI RNNLSIKAYL TIHSYSQMIL DATA SEQUENCE YPYSYDYKLP ENNAELNNLA KAAVKELATL YGTKYTYGPG ATTIYPAAGG DATA SEQUENCE SDDWAYDQGI KYSFTFELRD KGRYGFILPE SQIQATCEET MLAIKYVTNY DATA SEQUENCE VLGHL 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.703 174.700 0.006 0.000 1.109 4 T CA 0.000 62.103 62.100 0.006 0.000 1.349 4 T CB 0.000 68.868 68.868 0.000 0.000 0.612 5 T N -0.075 114.482 114.554 0.004 0.000 3.069 5 T HA 0.493 4.513 4.350 -0.550 0.000 0.252 5 T C 1.032 175.726 174.700 -0.010 0.000 1.053 5 T CA 0.503 62.605 62.100 0.003 0.000 0.964 5 T CB 0.157 69.028 68.868 0.005 0.000 1.005 5 T HN 0.812 nan 8.240 nan 0.000 0.532 6 G N 0.085 108.880 108.800 -0.009 0.000 2.671 6 G HA2 0.379 4.008 3.960 -0.550 0.000 0.275 6 G HA3 0.379 4.008 3.960 -0.550 0.000 0.275 6 G C -0.855 174.038 174.900 -0.013 0.000 1.368 6 G CA -0.798 44.300 45.100 -0.004 0.000 1.044 6 G HN 0.457 nan 8.290 nan 0.000 0.543 7 H N -0.274 118.740 119.070 -0.093 0.000 2.815 7 H HA 0.341 4.570 4.556 -0.544 0.000 0.350 7 H C -0.710 174.513 175.328 -0.175 0.000 1.080 7 H CA 0.942 56.893 56.048 -0.162 0.000 1.433 7 H CB 0.983 30.634 29.762 -0.185 0.000 1.432 7 H HN 0.322 nan 8.280 nan 0.000 0.592 8 S N 3.662 118.892 115.700 -0.783 0.000 2.548 8 S HA 0.200 4.340 4.470 -0.550 0.000 0.276 8 S C -0.120 174.053 174.600 -0.711 0.000 1.129 8 S CA -0.704 57.182 58.200 -0.523 0.000 0.931 8 S CB 0.661 63.741 63.200 -0.200 0.000 1.068 8 S HN 0.587 nan 8.310 nan 0.000 0.480 9 Y N 2.055 122.219 120.300 -0.228 0.000 2.571 9 Y HA 0.147 4.375 4.550 -0.536 0.000 0.294 9 Y C 1.732 177.698 175.900 0.110 0.000 1.141 9 Y CA 0.698 58.770 58.100 -0.047 0.000 1.308 9 Y CB 0.177 38.631 38.460 -0.009 0.000 1.002 9 Y HN 0.687 nan 8.280 nan 0.000 0.551 10 E N 0.562 120.853 120.200 0.151 0.000 2.499 10 E HA 0.095 4.115 4.350 -0.550 0.000 0.199 10 E C 0.018 176.575 176.600 -0.072 0.000 1.016 10 E CA -0.145 56.312 56.400 0.095 0.000 0.933 10 E CB 0.215 29.989 29.700 0.122 0.000 1.050 10 E HN 0.371 nan 8.360 nan 0.000 0.462 11 K N -0.590 119.723 120.400 -0.144 0.000 2.444 11 K HA 0.335 4.325 4.320 -0.550 0.000 0.252 11 K C -1.210 175.284 176.600 -0.176 0.000 0.993 11 K CA -0.876 55.310 56.287 -0.168 0.000 0.847 11 K CB 0.997 33.454 32.500 -0.071 0.000 1.340 11 K HN -0.237 nan 8.250 nan 0.000 0.446 12 Y N 1.087 121.477 120.300 0.150 0.000 2.402 12 Y HA 0.212 4.428 4.550 -0.558 0.000 0.333 12 Y C 0.052 176.087 175.900 0.225 0.000 1.076 12 Y CA -0.344 57.884 58.100 0.214 0.000 1.299 12 Y CB 0.628 39.282 38.460 0.323 0.000 1.197 12 Y HN 0.458 nan 8.280 nan 0.000 0.517 13 N N 3.273 122.109 118.700 0.225 0.000 2.399 13 N HA 0.141 4.551 4.740 -0.550 0.000 0.295 13 N C -0.601 174.741 175.510 -0.279 0.000 1.048 13 N CA -0.738 52.285 53.050 -0.045 0.000 0.886 13 N CB 1.362 39.775 38.487 -0.123 0.000 1.185 13 N HN 0.671 nan 8.380 nan 0.000 0.487 14 N N 0.557 118.743 118.700 -0.857 0.000 2.317 14 N HA -0.028 4.382 4.740 -0.550 0.000 0.245 14 N C 1.084 176.361 175.510 -0.389 0.000 1.294 14 N CA -0.525 51.726 53.050 -1.331 0.000 0.924 14 N CB 0.986 38.529 38.487 -1.574 0.000 1.186 14 N HN 0.663 nan 8.380 nan 0.000 0.495 15 W N 0.465 121.547 121.300 -0.362 0.000 2.358 15 W HA -0.197 4.458 4.660 -0.007 0.000 0.303 15 W C 1.425 177.925 176.519 -0.032 0.000 1.208 15 W CA 1.823 59.158 57.345 -0.018 0.000 1.274 15 W CB 0.024 29.538 29.460 0.091 0.000 1.138 15 W HN 0.846 nan 8.180 nan 0.000 0.515 16 E N -0.185 119.867 120.200 -0.246 0.000 2.130 16 E HA -0.238 3.782 4.350 -0.550 0.000 0.196 16 E C 1.919 178.323 176.600 -0.327 0.000 0.998 16 E CA 2.463 58.682 56.400 -0.301 0.000 0.806 16 E CB -0.316 29.294 29.700 -0.149 0.000 0.738 16 E HN 0.066 nan 8.360 nan 0.000 0.459 17 T N 0.846 115.239 114.554 -0.270 0.000 2.812 17 T HA -0.045 3.974 4.350 -0.550 0.000 0.264 17 T C 1.884 176.501 174.700 -0.139 0.000 1.042 17 T CA 1.180 63.176 62.100 -0.173 0.000 1.140 17 T CB -0.125 68.658 68.868 -0.142 0.000 0.870 17 T HN 0.191 nan 8.240 nan 0.000 0.445 18 I N 1.047 121.494 120.570 -0.205 0.000 2.226 18 I HA -0.153 3.687 4.170 -0.550 0.000 0.245 18 I C 2.755 178.692 176.117 -0.299 0.000 1.100 18 I CA 1.357 62.572 61.300 -0.143 0.000 1.374 18 I CB -0.374 37.599 38.000 -0.046 0.000 1.057 18 I HN 0.344 nan 8.210 nan 0.000 0.413 19 E N 1.494 121.201 120.200 -0.822 0.000 2.051 19 E HA -0.258 3.762 4.350 -0.550 0.000 0.192 19 E C 2.277 178.625 176.600 -0.420 0.000 0.991 19 E CA 1.472 57.409 56.400 -0.771 0.000 0.799 19 E CB -0.035 29.119 29.700 -0.909 0.000 0.748 19 E HN 0.472 nan 8.360 nan 0.000 0.449 20 A N 0.627 123.260 122.820 -0.311 0.000 1.933 20 A HA -0.191 3.799 4.320 -0.550 0.000 0.218 20 A C 1.884 179.358 177.584 -0.185 0.000 1.175 20 A CA 1.379 53.287 52.037 -0.214 0.000 0.628 20 A CB -1.227 17.682 19.000 -0.152 0.000 0.814 20 A HN 0.709 nan 8.150 nan 0.000 0.444 21 W N 1.917 123.008 121.300 -0.349 0.000 2.338 21 W HA -0.261 3.997 4.660 -0.670 0.000 0.304 21 W C 2.482 178.804 176.519 -0.328 0.000 1.212 21 W CA 3.170 60.270 57.345 -0.409 0.000 1.264 21 W CB -0.572 28.511 29.460 -0.628 0.000 1.142 21 W HN 0.420 nan 8.180 nan 0.000 0.512 22 T N -1.134 113.187 114.554 -0.388 0.000 2.788 22 T HA -0.290 3.730 4.350 -0.550 0.000 0.268 22 T C 1.856 176.215 174.700 -0.568 0.000 1.044 22 T CA 1.768 63.495 62.100 -0.622 0.000 1.139 22 T CB -0.628 68.015 68.868 -0.375 0.000 0.867 22 T HN 0.347 nan 8.240 nan 0.000 0.454 23 K N 0.795 120.918 120.400 -0.462 0.000 2.031 23 K HA -0.114 3.876 4.320 -0.550 0.000 0.205 23 K C 2.698 179.105 176.600 -0.322 0.000 1.049 23 K CA 1.266 57.339 56.287 -0.358 0.000 0.939 23 K CB -0.246 32.080 32.500 -0.289 0.000 0.717 23 K HN 0.568 nan 8.250 nan 0.000 0.438 24 Q N 0.429 120.027 119.800 -0.336 0.000 2.050 24 Q HA -0.138 3.872 4.340 -0.550 0.000 0.202 24 Q C 1.992 177.792 176.000 -0.334 0.000 0.980 24 Q CA 1.563 57.196 55.803 -0.283 0.000 0.840 24 Q CB -0.042 28.558 28.738 -0.229 0.000 0.898 24 Q HN 0.254 nan 8.270 nan 0.000 0.424 25 V N 0.470 120.053 119.914 -0.550 0.000 2.515 25 V HA -0.191 3.599 4.120 -0.550 0.000 0.250 25 V C 1.857 177.740 176.094 -0.352 0.000 1.058 25 V CA 2.292 64.288 62.300 -0.506 0.000 1.064 25 V CB -0.426 30.882 31.823 -0.860 0.000 0.675 25 V HN 0.542 nan 8.190 nan 0.000 0.461 26 T N -0.860 113.479 114.554 -0.358 0.000 2.770 26 T HA -0.158 3.862 4.350 -0.550 0.000 0.263 26 T C 2.047 176.646 174.700 -0.168 0.000 1.039 26 T CA 1.816 63.775 62.100 -0.234 0.000 1.142 26 T CB -0.343 68.392 68.868 -0.220 0.000 0.868 26 T HN 0.560 nan 8.240 nan 0.000 0.435 27 S N 0.926 116.523 115.700 -0.171 0.000 2.383 27 S HA -0.153 3.987 4.470 -0.550 0.000 0.229 27 S C 1.944 176.483 174.600 -0.103 0.000 1.030 27 S CA 1.344 59.470 58.200 -0.123 0.000 1.002 27 S CB -0.299 62.828 63.200 -0.122 0.000 0.829 27 S HN 0.550 nan 8.310 nan 0.000 0.467 28 E N 0.335 120.464 120.200 -0.118 0.000 2.371 28 E HA 0.093 4.113 4.350 -0.550 0.000 0.194 28 E C 0.027 176.582 176.600 -0.075 0.000 1.012 28 E CA 0.288 56.636 56.400 -0.088 0.000 0.860 28 E CB 0.118 29.765 29.700 -0.088 0.000 0.811 28 E HN 0.472 nan 8.360 nan 0.000 0.502 29 N N 0.698 119.344 118.700 -0.092 0.000 2.646 29 N HA 0.084 4.493 4.740 -0.550 0.000 0.303 29 N C -2.234 173.229 175.510 -0.079 0.000 1.921 29 N CA -0.690 52.313 53.050 -0.078 0.000 0.872 29 N CB 1.215 39.650 38.487 -0.087 0.000 1.327 29 N HN 0.084 nan 8.380 nan 0.000 0.492 30 P HA -0.091 nan 4.420 nan 0.000 0.222 30 P C 0.706 177.973 177.300 -0.055 0.000 1.147 30 P CA 1.125 64.190 63.100 -0.058 0.000 0.790 30 P CB 0.455 32.127 31.700 -0.047 0.000 0.780 31 D N -1.118 119.246 120.400 -0.060 0.000 2.349 31 D HA 0.041 4.351 4.640 -0.550 0.000 0.224 31 D C 1.536 177.770 176.300 -0.109 0.000 1.029 31 D CA 0.527 54.485 54.000 -0.070 0.000 0.879 31 D CB -0.248 40.516 40.800 -0.061 0.000 0.906 31 D HN 0.131 nan 8.370 nan 0.000 0.528 32 L N -0.839 120.318 121.223 -0.109 0.000 3.076 32 L HA 0.362 4.372 4.340 -0.550 0.000 0.271 32 L C -0.032 176.790 176.870 -0.081 0.000 1.152 32 L CA 0.071 54.831 54.840 -0.134 0.000 0.996 32 L CB 1.165 43.125 42.059 -0.164 0.000 1.453 32 L HN -0.112 nan 8.230 nan 0.000 0.571 33 I N -0.174 120.354 120.570 -0.069 0.000 2.569 33 I HA 0.295 4.135 4.170 -0.550 0.000 0.290 33 I C -0.569 175.523 176.117 -0.042 0.000 1.088 33 I CA -0.381 60.887 61.300 -0.054 0.000 1.047 33 I CB 2.370 40.313 38.000 -0.094 0.000 1.237 33 I HN -0.058 nan 8.210 nan 0.000 0.421 34 S N 5.557 121.254 115.700 -0.004 0.000 2.568 34 S HA 0.740 4.880 4.470 -0.550 0.000 0.293 34 S C -0.795 173.827 174.600 0.036 0.000 1.089 34 S CA -0.934 57.275 58.200 0.014 0.000 0.945 34 S CB 2.734 65.963 63.200 0.049 0.000 1.077 34 S HN 0.715 nan 8.310 nan 0.000 0.485 35 R N 0.707 121.224 120.500 0.029 0.000 2.599 35 R HA 0.689 4.699 4.340 -0.550 0.000 0.295 35 R C -0.952 175.425 176.300 0.127 0.000 0.963 35 R CA -0.273 55.860 56.100 0.056 0.000 0.883 35 R CB 1.697 31.972 30.300 -0.041 0.000 1.171 35 R HN 1.007 nan 8.270 nan 0.000 0.450 36 T N -0.025 114.642 114.554 0.188 0.000 2.883 36 T HA 0.728 4.748 4.350 -0.550 0.000 0.296 36 T C -0.886 173.952 174.700 0.230 0.000 1.117 36 T CA -0.929 61.289 62.100 0.197 0.000 1.006 36 T CB 1.889 70.862 68.868 0.174 0.000 1.191 36 T HN 0.571 nan 8.240 nan 0.000 0.508 37 A N 1.810 124.716 122.820 0.143 0.000 2.271 37 A HA 0.652 4.642 4.320 -0.550 0.000 0.317 37 A C 1.044 178.629 177.584 0.001 0.000 1.245 37 A CA -1.114 50.906 52.037 -0.027 0.000 0.857 37 A CB -0.283 18.630 19.000 -0.145 0.000 1.175 37 A HN 1.133 nan 8.150 nan 0.000 0.512 38 I N 0.303 120.863 120.570 -0.016 0.000 3.793 38 I HA 0.548 4.388 4.170 -0.550 0.000 0.315 38 I C 0.648 176.776 176.117 0.018 0.000 1.275 38 I CA 0.408 61.730 61.300 0.036 0.000 1.214 38 I CB -0.036 37.974 38.000 0.016 0.000 1.018 38 I HN 0.670 nan 8.210 nan 0.000 0.439 39 G N 0.846 109.625 108.800 -0.034 0.000 2.327 39 G HA2 0.367 3.997 3.960 -0.550 0.000 0.291 39 G HA3 0.367 3.997 3.960 -0.550 0.000 0.291 39 G C -0.960 173.893 174.900 -0.078 0.000 1.290 39 G CA -0.110 44.965 45.100 -0.042 0.000 0.857 39 G HN 0.288 nan 8.290 nan 0.000 0.520 40 T N -2.041 112.472 114.554 -0.068 0.000 2.916 40 T HA 0.780 4.800 4.350 -0.550 0.000 0.292 40 T C 0.682 175.345 174.700 -0.062 0.000 1.055 40 T CA 0.350 62.404 62.100 -0.076 0.000 1.009 40 T CB 1.465 70.293 68.868 -0.065 0.000 1.118 40 T HN 1.624 nan 8.240 nan 0.000 0.497 41 T N -0.389 114.129 114.554 -0.059 0.000 2.732 41 T HA 0.309 4.328 4.350 -0.550 0.000 0.287 41 T C 0.972 175.688 174.700 0.026 0.000 0.993 41 T CA -0.666 61.423 62.100 -0.018 0.000 0.966 41 T CB 0.093 68.944 68.868 -0.029 0.000 1.047 41 T HN 0.523 nan 8.240 nan 0.000 0.527 42 F N 0.533 120.451 119.950 -0.054 0.000 2.120 42 F HA -0.009 4.186 4.527 -0.554 0.000 0.300 42 F C 1.848 177.631 175.800 -0.029 0.000 1.095 42 F CA 1.504 59.482 58.000 -0.038 0.000 1.249 42 F CB -0.472 38.512 39.000 -0.026 0.000 0.995 42 F HN 0.424 nan 8.300 nan 0.000 0.480 43 L N -0.443 120.792 121.223 0.020 0.000 2.599 43 L HA 0.200 4.210 4.340 -0.550 0.000 0.230 43 L C 1.665 178.485 176.870 -0.083 0.000 1.141 43 L CA 0.671 55.474 54.840 -0.061 0.000 0.877 43 L CB -0.819 41.279 42.059 0.064 0.000 1.009 43 L HN 0.470 nan 8.230 nan 0.000 0.447 44 G N -0.355 108.397 108.800 -0.081 0.000 2.144 44 G HA2 -0.227 3.403 3.960 -0.550 0.000 0.218 44 G HA3 -0.227 3.403 3.960 -0.550 0.000 0.218 44 G C -0.003 174.884 174.900 -0.022 0.000 0.988 44 G CA -0.488 44.574 45.100 -0.063 0.000 0.659 44 G HN 0.325 nan 8.290 nan 0.000 0.522 45 N N 1.206 119.897 118.700 -0.014 0.000 2.497 45 N HA 0.195 4.605 4.740 -0.550 0.000 0.271 45 N C 0.065 175.553 175.510 -0.038 0.000 1.142 45 N CA -0.252 52.810 53.050 0.019 0.000 0.965 45 N CB 0.433 38.910 38.487 -0.016 0.000 1.077 45 N HN 0.198 nan 8.380 nan 0.000 0.462 46 N N 1.455 120.134 118.700 -0.035 0.000 2.454 46 N HA 0.090 4.500 4.740 -0.550 0.000 0.260 46 N C -0.026 175.269 175.510 -0.357 0.000 1.218 46 N CA 0.195 53.082 53.050 -0.272 0.000 0.904 46 N CB 0.667 38.846 38.487 -0.513 0.000 1.065 46 N HN 0.405 nan 8.380 nan 0.000 0.462 47 I N 3.919 124.299 120.570 -0.316 0.000 2.281 47 I HA 0.106 3.946 4.170 -0.550 0.000 0.293 47 I C -0.276 175.734 176.117 -0.178 0.000 1.085 47 I CA -0.485 60.705 61.300 -0.184 0.000 1.257 47 I CB -0.144 37.793 38.000 -0.106 0.000 1.430 47 I HN 0.275 nan 8.210 nan 0.000 0.489 48 Y N 6.192 126.608 120.300 0.194 0.000 2.309 48 Y HA 0.457 4.731 4.550 -0.460 0.000 0.327 48 Y C -0.047 175.913 175.900 0.099 0.000 1.172 48 Y CA -0.481 57.712 58.100 0.155 0.000 1.280 48 Y CB 1.024 39.602 38.460 0.197 0.000 1.234 48 Y HN 0.404 nan 8.280 nan 0.000 0.512 49 L N 4.128 125.481 121.223 0.216 0.000 2.410 49 L HA 0.614 4.624 4.340 -0.550 0.000 0.270 49 L C -1.720 175.227 176.870 0.128 0.000 0.983 49 L CA -0.526 54.365 54.840 0.086 0.000 0.822 49 L CB 1.366 43.360 42.059 -0.109 0.000 1.285 49 L HN 0.534 nan 8.230 nan 0.000 0.409 50 L N 4.583 125.878 121.223 0.119 0.000 2.307 50 L HA 0.544 4.554 4.340 -0.550 0.000 0.284 50 L C -0.291 176.680 176.870 0.169 0.000 1.023 50 L CA -0.606 54.300 54.840 0.109 0.000 0.810 50 L CB 1.576 43.670 42.059 0.059 0.000 1.231 50 L HN 0.577 nan 8.230 nan 0.000 0.423 51 K N 3.142 123.641 120.400 0.166 0.000 2.263 51 K HA 0.550 4.540 4.320 -0.550 0.000 0.272 51 K C -1.378 175.252 176.600 0.051 0.000 1.033 51 K CA -0.500 55.857 56.287 0.116 0.000 0.884 51 K CB 1.383 33.980 32.500 0.160 0.000 1.107 51 K HN 0.369 nan 8.250 nan 0.000 0.460 52 V N 3.215 123.174 119.914 0.075 0.000 2.409 52 V HA 0.771 4.561 4.120 -0.550 0.000 0.291 52 V C 0.154 176.314 176.094 0.110 0.000 1.020 52 V CA -0.450 61.922 62.300 0.119 0.000 0.848 52 V CB 1.124 33.095 31.823 0.246 0.000 0.990 52 V HN 1.011 nan 8.190 nan 0.000 0.430 53 G N 3.776 112.584 108.800 0.012 0.000 2.358 53 G HA2 0.267 3.896 3.960 -0.550 0.000 0.301 53 G HA3 0.267 3.896 3.960 -0.550 0.000 0.301 53 G C -1.542 173.291 174.900 -0.112 0.000 1.539 53 G CA -1.020 44.058 45.100 -0.036 0.000 0.893 53 G HN 0.344 nan 8.290 nan 0.000 0.636 54 K N 1.241 121.549 120.400 -0.153 0.000 2.368 54 K HA 0.302 4.292 4.320 -0.550 0.000 0.282 54 K C -2.246 174.310 176.600 -0.075 0.000 1.035 54 K CA -1.299 54.894 56.287 -0.157 0.000 0.973 54 K CB 1.179 33.588 32.500 -0.152 0.000 0.957 54 K HN 0.194 nan 8.250 nan 0.000 0.474 55 P HA 0.030 nan 4.420 nan 0.000 0.262 55 P C -0.216 177.073 177.300 -0.017 0.000 1.182 55 P CA 0.253 63.335 63.100 -0.029 0.000 0.761 55 P CB 0.600 32.287 31.700 -0.022 0.000 0.795 56 G N 2.863 111.658 108.800 -0.008 0.000 2.579 56 G HA2 0.518 4.148 3.960 -0.550 0.000 0.292 56 G HA3 0.518 4.148 3.960 -0.550 0.000 0.292 56 G C -3.283 171.620 174.900 0.006 0.000 1.484 56 G CA -0.876 44.224 45.100 -0.001 0.000 0.813 56 G HN 0.313 nan 8.290 nan 0.000 0.515 57 P HA 0.323 nan 4.420 nan 0.000 0.281 57 P C -0.150 177.158 177.300 0.013 0.000 1.249 57 P CA -0.422 62.686 63.100 0.013 0.000 0.810 57 P CB 0.825 32.531 31.700 0.011 0.000 1.008 58 N N -0.334 118.377 118.700 0.019 0.000 2.721 58 N HA -0.155 4.255 4.740 -0.550 0.000 0.249 58 N C -0.530 174.990 175.510 0.017 0.000 1.072 58 N CA 0.989 54.051 53.050 0.019 0.000 0.710 58 N CB -1.144 37.351 38.487 0.014 0.000 0.993 58 N HN 0.581 nan 8.380 nan 0.000 0.547 59 K N 1.214 121.623 120.400 0.015 0.000 2.234 59 K HA 0.300 4.290 4.320 -0.550 0.000 0.282 59 K C -1.822 174.783 176.600 0.009 0.000 1.039 59 K CA -1.174 55.113 56.287 0.000 0.000 0.928 59 K CB 0.914 33.401 32.500 -0.021 0.000 1.039 59 K HN 0.027 nan 8.250 nan 0.000 0.470 60 P HA 0.125 nan 4.420 nan 0.000 0.273 60 P C -1.246 176.047 177.300 -0.012 0.000 1.250 60 P CA -0.464 62.648 63.100 0.020 0.000 0.793 60 P CB 0.894 32.604 31.700 0.017 0.000 1.011 61 A N 1.069 123.915 122.820 0.043 0.000 2.539 61 A HA 0.718 4.708 4.320 -0.550 0.000 0.296 61 A C -0.855 176.799 177.584 0.116 0.000 1.073 61 A CA -0.786 51.267 52.037 0.027 0.000 0.700 61 A CB 1.105 20.203 19.000 0.162 0.000 1.296 61 A HN 0.430 nan 8.150 nan 0.000 0.405 62 I N 1.373 121.980 120.570 0.062 0.000 2.378 62 I HA 0.368 4.208 4.170 -0.550 0.000 0.291 62 I C -1.086 175.259 176.117 0.379 0.000 0.992 62 I CA -0.350 61.081 61.300 0.218 0.000 1.154 62 I CB 1.598 39.685 38.000 0.145 0.000 1.315 62 I HN 0.674 nan 8.210 nan 0.000 0.448 63 F N 7.911 128.062 119.950 0.334 0.000 2.420 63 F HA 0.622 4.822 4.527 -0.546 0.000 0.342 63 F C -0.363 175.546 175.800 0.182 0.000 1.113 63 F CA -0.552 57.673 58.000 0.375 0.000 1.059 63 F CB 1.343 40.645 39.000 0.503 0.000 1.128 63 F HN 0.378 nan 8.300 nan 0.000 0.475 64 M N 6.582 126.032 119.600 -0.250 0.000 2.327 64 M HA 0.345 4.495 4.480 -0.550 0.000 0.298 64 M C -2.111 174.029 176.300 -0.266 0.000 1.065 64 M CA -0.500 54.683 55.300 -0.195 0.000 0.916 64 M CB 1.607 34.059 32.600 -0.245 0.000 1.630 64 M HN 0.723 nan 8.290 nan 0.000 0.442 65 D N 3.237 123.621 120.400 -0.026 0.000 2.433 65 D HA 0.716 5.026 4.640 -0.550 0.000 0.236 65 D C -1.386 174.956 176.300 0.070 0.000 1.026 65 D CA -0.466 53.596 54.000 0.103 0.000 0.884 65 D CB 1.900 42.978 40.800 0.464 0.000 1.384 65 D HN 0.632 nan 8.370 nan 0.000 0.477 66 c N -0.298 118.340 118.600 0.063 0.000 2.971 66 c HA 0.893 5.133 4.570 -0.550 0.000 0.310 66 c C 1.050 175.055 174.090 -0.142 0.000 1.285 66 c CA 0.002 56.311 56.329 -0.033 0.000 1.593 66 c CB 0.942 43.448 42.510 -0.006 0.000 2.076 66 c HN 1.141 nan 8.230 nan 0.000 0.472 67 G N 0.655 109.218 108.800 -0.396 0.000 2.221 67 G HA2 -0.268 3.362 3.960 -0.550 0.000 0.265 67 G HA3 -0.268 3.362 3.960 -0.550 0.000 0.265 67 G C 0.296 175.142 174.900 -0.089 0.000 1.041 67 G CA 0.390 45.111 45.100 -0.630 0.000 0.807 67 G HN 0.647 nan 8.290 nan 0.000 0.502 68 F N 0.329 120.120 119.950 -0.266 0.000 2.095 68 F HA 0.056 4.252 4.527 -0.551 0.000 0.298 68 F C 1.924 177.612 175.800 -0.187 0.000 1.104 68 F CA 1.720 59.579 58.000 -0.236 0.000 1.232 68 F CB -0.166 38.608 39.000 -0.376 0.000 0.987 68 F HN 0.471 nan 8.300 nan 0.000 0.475 69 H N -1.744 117.509 119.070 0.306 0.000 2.504 69 H HA 0.469 4.695 4.556 -0.549 0.000 0.322 69 H C 0.924 176.462 175.328 0.350 0.000 1.055 69 H CA -0.203 56.008 56.048 0.272 0.000 1.231 69 H CB 1.552 31.463 29.762 0.248 0.000 1.417 69 H HN 0.069 nan 8.280 nan 0.000 0.472 70 A N 3.843 126.956 122.820 0.488 0.000 1.908 70 A HA -0.212 3.777 4.320 -0.550 0.000 0.218 70 A C 2.154 180.153 177.584 0.692 0.000 1.181 70 A CA 1.674 54.093 52.037 0.637 0.000 0.627 70 A CB -0.332 19.051 19.000 0.639 0.000 0.818 70 A HN 0.876 nan 8.150 nan 0.000 0.445 71 R N 0.138 120.856 120.500 0.363 0.000 2.307 71 R HA 0.068 4.078 4.340 -0.550 0.000 0.199 71 R C -0.243 176.155 176.300 0.163 0.000 1.000 71 R CA 0.768 56.930 56.100 0.104 0.000 1.023 71 R CB -0.284 29.866 30.300 -0.251 0.000 0.908 71 R HN 0.484 nan 8.270 nan 0.000 0.473 72 E N 1.064 121.532 120.200 0.446 0.000 2.110 72 E HA -0.019 4.001 4.350 -0.550 0.000 0.300 72 E C -0.301 176.738 176.600 0.731 0.000 1.278 72 E CA -0.506 56.231 56.400 0.561 0.000 1.365 72 E CB 0.009 30.032 29.700 0.538 0.000 1.283 72 E HN 0.354 nan 8.360 nan 0.000 0.490 73 W N 0.451 121.914 121.300 0.271 0.000 2.350 73 W HA -0.148 4.199 4.660 -0.522 0.000 0.289 73 W C 1.791 178.546 176.519 0.394 0.000 1.215 73 W CA 0.109 57.542 57.345 0.147 0.000 1.236 73 W CB -0.416 28.830 29.460 -0.357 0.000 1.130 73 W HN 0.421 nan 8.180 nan 0.000 0.541 74 I N -0.003 120.944 120.570 0.629 0.000 2.454 74 I HA -0.240 3.600 4.170 -0.550 0.000 0.254 74 I C 2.637 179.064 176.117 0.516 0.000 1.156 74 I CA 1.780 63.440 61.300 0.600 0.000 1.433 74 I CB -0.911 37.362 38.000 0.455 0.000 1.082 74 I HN -0.116 nan 8.210 nan 0.000 0.432 75 S N -0.130 115.869 115.700 0.499 0.000 2.355 75 S HA -0.251 3.889 4.470 -0.550 0.000 0.222 75 S C 2.113 176.913 174.600 0.333 0.000 1.031 75 S CA 1.680 60.094 58.200 0.358 0.000 0.993 75 S CB -0.485 62.839 63.200 0.206 0.000 0.859 75 S HN 0.645 nan 8.310 nan 0.000 0.453 76 H N 1.506 120.706 119.070 0.216 0.000 2.352 76 H HA 0.142 4.361 4.556 -0.561 0.000 0.299 76 H C 2.453 177.880 175.328 0.165 0.000 1.097 76 H CA 1.413 57.525 56.048 0.106 0.000 1.311 76 H CB -0.950 28.741 29.762 -0.118 0.000 1.377 76 H HN 0.512 nan 8.280 nan 0.000 0.504 77 A N 0.514 123.590 122.820 0.427 0.000 1.933 77 A HA -0.170 3.820 4.320 -0.550 0.000 0.218 77 A C 2.184 179.967 177.584 0.332 0.000 1.175 77 A CA 1.450 53.693 52.037 0.343 0.000 0.628 77 A CB -0.956 18.278 19.000 0.389 0.000 0.814 77 A HN 0.422 nan 8.150 nan 0.000 0.444 78 F N 0.109 120.202 119.950 0.239 0.000 2.146 78 F HA -0.175 4.025 4.527 -0.545 0.000 0.298 78 F C 2.416 178.372 175.800 0.260 0.000 1.096 78 F CA 1.355 59.485 58.000 0.217 0.000 1.275 78 F CB -0.692 38.390 39.000 0.136 0.000 1.008 78 F HN 0.281 nan 8.300 nan 0.000 0.480 79 c N 0.535 119.175 118.600 0.067 0.000 2.413 79 c HA -0.207 4.033 4.570 -0.550 0.000 0.277 79 c C 2.747 176.885 174.090 0.080 0.000 1.265 79 c CA 1.460 57.790 56.329 0.001 0.000 1.752 79 c CB -1.238 41.331 42.510 0.097 0.000 1.998 79 c HN 0.570 nan 8.230 nan 0.000 0.489 80 Q N -1.270 118.562 119.800 0.054 0.000 2.079 80 Q HA -0.203 3.806 4.340 -0.550 0.000 0.200 80 Q C 2.263 178.409 176.000 0.243 0.000 0.974 80 Q CA 1.540 57.316 55.803 -0.046 0.000 0.840 80 Q CB -0.290 28.198 28.738 -0.418 0.000 0.898 80 Q HN 0.829 nan 8.270 nan 0.000 0.430 81 W N 0.559 121.856 121.300 -0.005 0.000 2.358 81 W HA -0.237 4.089 4.660 -0.555 0.000 0.303 81 W C 1.808 178.181 176.519 -0.244 0.000 1.208 81 W CA 1.189 58.462 57.345 -0.119 0.000 1.274 81 W CB -0.396 29.010 29.460 -0.091 0.000 1.138 81 W HN 0.167 nan 8.180 nan 0.000 0.515 82 F N 1.053 120.846 119.950 -0.261 0.000 2.095 82 F HA -0.272 3.920 4.527 -0.558 0.000 0.298 82 F C 2.229 177.915 175.800 -0.189 0.000 1.104 82 F CA 2.629 60.430 58.000 -0.331 0.000 1.232 82 F CB -0.877 37.806 39.000 -0.528 0.000 0.987 82 F HN -0.315 nan 8.300 nan 0.000 0.475 83 V N 1.271 121.232 119.914 0.079 0.000 2.287 83 V HA -0.320 3.470 4.120 -0.550 0.000 0.248 83 V C 2.628 178.670 176.094 -0.087 0.000 1.053 83 V CA 2.290 64.640 62.300 0.083 0.000 1.027 83 V CB -0.861 31.199 31.823 0.395 0.000 0.646 83 V HN 0.356 nan 8.190 nan 0.000 0.447 84 R N -0.048 120.368 120.500 -0.139 0.000 2.096 84 R HA -0.206 3.804 4.340 -0.550 0.000 0.240 84 R C 2.333 178.366 176.300 -0.445 0.000 1.139 84 R CA 1.905 57.755 56.100 -0.416 0.000 0.952 84 R CB -0.213 29.391 30.300 -1.161 0.000 0.854 84 R HN 0.502 nan 8.270 nan 0.000 0.436 85 E N 0.319 120.208 120.200 -0.520 0.000 2.077 85 E HA -0.158 3.862 4.350 -0.550 0.000 0.193 85 E C 1.925 178.327 176.600 -0.329 0.000 0.989 85 E CA 1.239 57.392 56.400 -0.412 0.000 0.800 85 E CB -0.367 29.122 29.700 -0.351 0.000 0.746 85 E HN 0.464 nan 8.360 nan 0.000 0.452 86 A N 1.396 123.941 122.820 -0.458 0.000 1.865 86 A HA -0.194 3.796 4.320 -0.550 0.000 0.217 86 A C 2.584 180.115 177.584 -0.088 0.000 1.191 86 A CA 2.601 54.456 52.037 -0.304 0.000 0.623 86 A CB -0.959 17.814 19.000 -0.379 0.000 0.826 86 A HN 0.222 nan 8.150 nan 0.000 0.444 87 V N -2.444 117.410 119.914 -0.099 0.000 2.453 87 V HA -0.053 3.737 4.120 -0.550 0.000 0.247 87 V C 2.180 178.290 176.094 0.027 0.000 1.048 87 V CA 1.760 64.046 62.300 -0.023 0.000 1.049 87 V CB -0.825 30.969 31.823 -0.047 0.000 0.672 87 V HN 0.426 nan 8.190 nan 0.000 0.457 88 L N 1.387 122.582 121.223 -0.046 0.000 2.341 88 L HA 0.027 4.037 4.340 -0.550 0.000 0.214 88 L C 2.638 179.534 176.870 0.042 0.000 1.115 88 L CA 1.483 56.302 54.840 -0.035 0.000 0.820 88 L CB -0.567 41.404 42.059 -0.147 0.000 0.944 88 L HN 0.617 nan 8.230 nan 0.000 0.452 89 T N -4.581 110.001 114.554 0.048 0.000 3.044 89 T HA -0.056 3.964 4.350 -0.550 0.000 0.250 89 T C 0.618 175.405 174.700 0.146 0.000 1.081 89 T CA -0.266 61.896 62.100 0.103 0.000 1.040 89 T CB -0.344 68.532 68.868 0.012 0.000 0.962 89 T HN 0.095 nan 8.240 nan 0.000 0.506 90 Y N 2.666 122.993 120.300 0.044 0.000 2.721 90 Y HA 0.350 4.571 4.550 -0.548 0.000 0.329 90 Y C 1.470 177.313 175.900 -0.096 0.000 1.211 90 Y CA 0.918 59.011 58.100 -0.011 0.000 1.512 90 Y CB -0.240 38.214 38.460 -0.010 0.000 1.249 90 Y HN 0.439 nan 8.280 nan 0.000 0.549 91 G N 3.786 112.015 108.800 -0.952 0.000 2.195 91 G HA2 -0.362 3.268 3.960 -0.550 0.000 0.246 91 G HA3 -0.362 3.268 3.960 -0.550 0.000 0.246 91 G C 0.332 174.648 174.900 -0.974 0.000 0.984 91 G CA 0.627 45.137 45.100 -0.984 0.000 0.633 91 G HN 0.719 nan 8.290 nan 0.000 0.525 92 Y N -0.191 119.981 120.300 -0.214 0.000 2.512 92 Y HA 0.468 4.687 4.550 -0.552 0.000 0.268 92 Y C 1.185 177.007 175.900 -0.131 0.000 1.102 92 Y CA 0.349 58.365 58.100 -0.140 0.000 1.261 92 Y CB 0.829 39.232 38.460 -0.096 0.000 1.250 92 Y HN 0.219 nan 8.280 nan 0.000 0.506 93 E N 1.001 121.181 120.200 -0.033 0.000 2.176 93 E HA 0.187 4.207 4.350 -0.550 0.000 0.267 93 E C 0.536 177.041 176.600 -0.159 0.000 0.893 93 E CA 0.232 56.596 56.400 -0.060 0.000 0.761 93 E CB 1.898 31.589 29.700 -0.014 0.000 1.133 93 E HN 0.249 nan 8.360 nan 0.000 0.409 94 S N 4.441 120.022 115.700 -0.197 0.000 2.368 94 S HA -0.186 3.954 4.470 -0.550 0.000 0.225 94 S C 1.494 175.852 174.600 -0.404 0.000 1.030 94 S CA 0.996 59.013 58.200 -0.306 0.000 0.999 94 S CB -0.388 62.611 63.200 -0.334 0.000 0.844 94 S HN 0.623 nan 8.310 nan 0.000 0.459 95 H N 0.523 119.397 119.070 -0.327 0.000 2.299 95 H HA 0.064 4.289 4.556 -0.551 0.000 0.302 95 H C 2.222 176.935 175.328 -1.025 0.000 1.078 95 H CA 1.861 57.515 56.048 -0.658 0.000 1.323 95 H CB -0.549 28.862 29.762 -0.585 0.000 1.381 95 H HN 0.452 nan 8.280 nan 0.000 0.498 96 M N 0.871 120.193 119.600 -0.464 0.000 2.202 96 M HA -0.128 4.022 4.480 -0.550 0.000 0.262 96 M C 2.032 178.332 176.300 0.000 0.000 1.063 96 M CA 1.440 56.632 55.300 -0.180 0.000 1.097 96 M CB -0.474 32.131 32.600 0.008 0.000 1.382 96 M HN 0.057 nan 8.290 nan 0.000 0.413 97 T N -0.136 114.340 114.554 -0.131 0.000 2.708 97 T HA -0.189 3.831 4.350 -0.550 0.000 0.266 97 T C 1.672 176.392 174.700 0.032 0.000 1.037 97 T CA 1.781 63.794 62.100 -0.144 0.000 1.146 97 T CB -0.322 68.295 68.868 -0.419 0.000 0.865 97 T HN 0.617 nan 8.240 nan 0.000 0.435 98 E N 0.030 120.182 120.200 -0.079 0.000 2.077 98 E HA -0.156 3.864 4.350 -0.550 0.000 0.193 98 E C 1.816 178.551 176.600 0.225 0.000 0.989 98 E CA 1.078 57.493 56.400 0.024 0.000 0.800 98 E CB -0.167 29.509 29.700 -0.039 0.000 0.746 98 E HN 0.373 nan 8.360 nan 0.000 0.452 99 F N 1.041 121.082 119.950 0.152 0.000 2.069 99 F HA -0.181 4.015 4.527 -0.552 0.000 0.298 99 F C 2.276 178.144 175.800 0.114 0.000 1.113 99 F CA 0.980 59.075 58.000 0.158 0.000 1.214 99 F CB -0.988 38.208 39.000 0.327 0.000 0.978 99 F HN 0.109 nan 8.300 nan 0.000 0.474 100 L N -0.575 120.893 121.223 0.407 0.000 2.217 100 L HA -0.158 3.852 4.340 -0.550 0.000 0.211 100 L C 2.055 179.000 176.870 0.124 0.000 1.107 100 L CA 0.696 55.675 54.840 0.233 0.000 0.783 100 L CB -0.664 41.500 42.059 0.175 0.000 0.919 100 L HN 0.114 nan 8.230 nan 0.000 0.442 101 N N 0.639 119.458 118.700 0.198 0.000 2.142 101 N HA -0.132 4.278 4.740 -0.550 0.000 0.186 101 N C 1.699 177.250 175.510 0.068 0.000 1.023 101 N CA 1.260 54.386 53.050 0.128 0.000 0.852 101 N CB 0.038 38.609 38.487 0.139 0.000 0.998 101 N HN 0.357 nan 8.380 nan 0.000 0.424 102 K N -0.461 119.985 120.400 0.077 0.000 2.308 102 K HA 0.158 4.147 4.320 -0.550 0.000 0.197 102 K C 0.081 176.677 176.600 -0.006 0.000 1.049 102 K CA 0.281 56.593 56.287 0.041 0.000 0.991 102 K CB 0.393 32.931 32.500 0.064 0.000 0.836 102 K HN 0.091 nan 8.250 nan 0.000 0.500 103 L N -2.304 118.892 121.223 -0.044 0.000 2.322 103 L HA 0.600 4.610 4.340 -0.550 0.000 0.252 103 L C -1.255 175.482 176.870 -0.221 0.000 1.055 103 L CA -1.080 53.670 54.840 -0.149 0.000 0.849 103 L CB 1.028 42.947 42.059 -0.233 0.000 1.446 103 L HN -0.283 nan 8.230 nan 0.000 0.416 104 D N -0.017 120.211 120.400 -0.287 0.000 2.340 104 D HA 0.540 4.850 4.640 -0.550 0.000 0.240 104 D C -1.345 174.691 176.300 -0.440 0.000 1.001 104 D CA 0.192 54.005 54.000 -0.313 0.000 0.888 104 D CB 2.037 42.631 40.800 -0.342 0.000 1.310 104 D HN 0.337 nan 8.370 nan 0.000 0.474 105 F N 1.013 120.922 119.950 -0.068 0.000 2.427 105 F HA 0.278 4.474 4.527 -0.551 0.000 0.346 105 F C -0.072 175.665 175.800 -0.105 0.000 1.120 105 F CA -0.780 57.210 58.000 -0.016 0.000 1.033 105 F CB 0.858 39.955 39.000 0.162 0.000 1.126 105 F HN 0.131 nan 8.300 nan 0.000 0.462 106 Y N 2.735 123.149 120.300 0.189 0.000 2.404 106 Y HA 0.516 4.733 4.550 -0.556 0.000 0.344 106 Y C -0.261 175.477 175.900 -0.271 0.000 0.970 106 Y CA -0.981 57.133 58.100 0.024 0.000 1.180 106 Y CB 1.161 39.715 38.460 0.157 0.000 1.138 106 Y HN 0.208 nan 8.280 nan 0.000 0.510 107 V N 6.143 126.047 119.914 -0.016 0.000 2.378 107 V HA 0.303 4.093 4.120 -0.550 0.000 0.288 107 V C -0.412 175.633 176.094 -0.081 0.000 1.016 107 V CA -0.959 61.277 62.300 -0.106 0.000 0.840 107 V CB 1.836 33.686 31.823 0.044 0.000 0.994 107 V HN 0.605 nan 8.190 nan 0.000 0.431 108 L N 8.461 129.591 121.223 -0.156 0.000 2.297 108 L HA 0.443 4.453 4.340 -0.550 0.000 0.277 108 L C -1.349 175.572 176.870 0.085 0.000 1.040 108 L CA -1.818 53.018 54.840 -0.006 0.000 0.867 108 L CB 2.274 44.344 42.059 0.019 0.000 1.244 108 L HN 0.441 nan 8.230 nan 0.000 0.433 109 P HA -0.058 nan 4.420 nan 0.000 0.219 109 P C -0.032 177.357 177.300 0.149 0.000 1.150 109 P CA 0.784 64.008 63.100 0.208 0.000 0.814 109 P CB 0.454 32.373 31.700 0.364 0.000 0.787 110 V N 0.649 120.667 119.914 0.174 0.000 2.567 110 V HA 0.125 3.915 4.120 -0.550 0.000 0.298 110 V C 0.960 177.036 176.094 -0.031 0.000 1.047 110 V CA -0.445 61.872 62.300 0.028 0.000 0.880 110 V CB 1.897 33.765 31.823 0.074 0.000 1.009 110 V HN -0.155 nan 8.190 nan 0.000 0.429 111 L N 3.967 125.159 121.223 -0.051 0.000 2.084 111 L HA 0.315 4.325 4.340 -0.550 0.000 0.202 111 L C 1.369 178.153 176.870 -0.145 0.000 1.074 111 L CA 1.717 56.502 54.840 -0.091 0.000 0.757 111 L CB -0.132 41.830 42.059 -0.161 0.000 0.918 111 L HN 0.711 nan 8.230 nan 0.000 0.444 112 N N 0.315 118.951 118.700 -0.106 0.000 3.188 112 N HA 0.099 4.509 4.740 -0.550 0.000 0.279 112 N C 0.976 176.494 175.510 0.014 0.000 1.213 112 N CA 0.197 53.228 53.050 -0.031 0.000 1.138 112 N CB -0.358 38.161 38.487 0.052 0.000 1.417 112 N HN 0.393 nan 8.380 nan 0.000 0.526 113 I N 0.082 120.554 120.570 -0.164 0.000 2.226 113 I HA -0.236 3.604 4.170 -0.550 0.000 0.245 113 I C 1.279 177.329 176.117 -0.110 0.000 1.100 113 I CA 0.931 62.021 61.300 -0.350 0.000 1.374 113 I CB 0.060 37.555 38.000 -0.841 0.000 1.057 113 I HN 0.274 nan 8.210 nan 0.000 0.413 114 D N 0.888 121.268 120.400 -0.035 0.000 2.117 114 D HA -0.131 4.179 4.640 -0.550 0.000 0.197 114 D C 2.233 178.625 176.300 0.153 0.000 0.987 114 D CA 1.573 55.605 54.000 0.054 0.000 0.829 114 D CB -0.680 40.165 40.800 0.076 0.000 0.961 114 D HN 0.400 nan 8.370 nan 0.000 0.460 115 G N -0.156 108.785 108.800 0.235 0.000 2.421 115 G HA2 -0.320 3.310 3.960 -0.550 0.000 0.216 115 G HA3 -0.320 3.310 3.960 -0.550 0.000 0.216 115 G C 1.601 176.809 174.900 0.514 0.000 1.171 115 G CA 0.592 45.951 45.100 0.432 0.000 0.775 115 G HN 0.248 nan 8.290 nan 0.000 0.543 116 Y N 1.393 121.886 120.300 0.321 0.000 2.165 116 Y HA -0.085 4.126 4.550 -0.566 0.000 0.286 116 Y C 2.624 178.754 175.900 0.384 0.000 1.155 116 Y CA 1.182 59.497 58.100 0.359 0.000 1.164 116 Y CB -0.277 38.337 38.460 0.257 0.000 0.978 116 Y HN 0.195 nan 8.280 nan 0.000 0.513 117 I N -1.262 119.451 120.570 0.237 0.000 2.208 117 I HA -0.378 3.461 4.170 -0.550 0.000 0.245 117 I C 2.096 178.337 176.117 0.206 0.000 1.097 117 I CA 1.823 63.213 61.300 0.151 0.000 1.363 117 I CB -0.641 37.443 38.000 0.140 0.000 1.051 117 I HN 0.214 nan 8.210 nan 0.000 0.413 118 Y N 1.847 122.199 120.300 0.087 0.000 2.274 118 Y HA -0.301 3.916 4.550 -0.554 0.000 0.290 118 Y C 2.900 178.862 175.900 0.104 0.000 1.145 118 Y CA 2.058 60.162 58.100 0.007 0.000 1.203 118 Y CB -0.406 37.921 38.460 -0.221 0.000 0.984 118 Y HN 0.319 nan 8.280 nan 0.000 0.533 119 T N -4.067 110.683 114.554 0.327 0.000 2.995 119 T HA -0.198 3.822 4.350 -0.550 0.000 0.269 119 T C 1.461 176.277 174.700 0.193 0.000 1.091 119 T CA 1.162 63.437 62.100 0.291 0.000 1.128 119 T CB -0.681 68.488 68.868 0.502 0.000 0.891 119 T HN 0.459 nan 8.240 nan 0.000 0.492 120 W N 2.084 123.406 121.300 0.037 0.000 2.640 120 W HA 0.167 4.521 4.660 -0.509 0.000 0.268 120 W C 2.811 179.305 176.519 -0.042 0.000 1.263 120 W CA 1.019 58.368 57.345 0.007 0.000 1.344 120 W CB -0.068 29.301 29.460 -0.151 0.000 1.093 120 W HN 0.464 nan 8.180 nan 0.000 0.603 121 T N -4.124 110.484 114.554 0.090 0.000 3.034 121 T HA 0.176 4.196 4.350 -0.550 0.000 0.248 121 T C 1.550 176.149 174.700 -0.168 0.000 1.040 121 T CA 0.548 62.637 62.100 -0.019 0.000 1.107 121 T CB 0.167 69.020 68.868 -0.026 0.000 0.932 121 T HN -0.152 nan 8.240 nan 0.000 0.474 122 K N 0.205 120.379 120.400 -0.377 0.000 2.567 122 K HA 0.278 4.268 4.320 -0.550 0.000 0.199 122 K C -0.168 176.211 176.600 -0.369 0.000 1.412 122 K CA 0.090 56.081 56.287 -0.494 0.000 1.020 122 K CB 0.570 32.501 32.500 -0.948 0.000 1.487 122 K HN 0.232 nan 8.250 nan 0.000 0.531 123 N N 1.118 119.607 118.700 -0.352 0.000 2.664 123 N HA 0.094 4.503 4.740 -0.550 0.000 0.268 123 N C 0.064 175.609 175.510 0.058 0.000 1.222 123 N CA -0.012 53.003 53.050 -0.058 0.000 0.805 123 N CB 1.385 39.966 38.487 0.156 0.000 1.399 123 N HN -0.182 nan 8.380 nan 0.000 0.547 124 R N 2.911 123.386 120.500 -0.041 0.000 2.200 124 R HA 0.082 4.092 4.340 -0.550 0.000 0.234 124 R C 1.016 177.261 176.300 -0.091 0.000 1.127 124 R CA 1.669 57.685 56.100 -0.140 0.000 0.989 124 R CB 0.016 30.136 30.300 -0.299 0.000 0.869 124 R HN 0.559 nan 8.270 nan 0.000 0.459 125 M N -0.873 118.739 119.600 0.020 0.000 2.495 125 M HA 0.060 4.210 4.480 -0.550 0.000 0.237 125 M C 0.041 176.390 176.300 0.080 0.000 1.131 125 M CA -0.339 54.965 55.300 0.006 0.000 1.032 125 M CB -0.728 31.886 32.600 0.024 0.000 1.513 125 M HN 0.175 nan 8.290 nan 0.000 0.488 126 W N 2.200 123.537 121.300 0.062 0.000 2.170 126 W HA -0.015 4.313 4.660 -0.554 0.000 0.342 126 W C 0.527 177.100 176.519 0.090 0.000 1.294 126 W CA 0.742 58.163 57.345 0.128 0.000 1.246 126 W CB 0.780 30.431 29.460 0.318 0.000 1.156 126 W HN 0.267 nan 8.180 nan 0.000 0.572 127 R N 1.892 122.028 120.500 -0.607 0.000 2.437 127 R HA 0.100 4.110 4.340 -0.550 0.000 0.184 127 R C 0.577 176.780 176.300 -0.162 0.000 0.850 127 R CA -0.070 55.865 56.100 -0.274 0.000 1.073 127 R CB 0.450 30.550 30.300 -0.334 0.000 1.336 127 R HN 0.273 nan 8.270 nan 0.000 0.640 128 K N 1.036 121.099 120.400 -0.560 0.000 2.273 128 K HA 0.111 4.101 4.320 -0.550 0.000 0.240 128 K C 0.529 177.279 176.600 0.250 0.000 1.056 128 K CA 0.152 56.368 56.287 -0.119 0.000 0.910 128 K CB 0.440 32.811 32.500 -0.215 0.000 1.196 128 K HN 0.042 nan 8.250 nan 0.000 0.509 129 T N -0.931 113.745 114.554 0.204 0.000 2.652 129 T HA 0.124 4.144 4.350 -0.550 0.000 0.319 129 T C 0.809 175.659 174.700 0.250 0.000 1.029 129 T CA -0.325 61.890 62.100 0.191 0.000 0.990 129 T CB 0.460 69.358 68.868 0.051 0.000 1.098 129 T HN 0.372 nan 8.240 nan 0.000 0.520 130 R N 0.379 120.906 120.500 0.046 0.000 2.613 130 R HA 0.251 4.260 4.340 -0.550 0.000 0.361 130 R C 0.562 176.624 176.300 -0.396 0.000 1.072 130 R CA -0.209 55.822 56.100 -0.115 0.000 1.089 130 R CB -0.189 30.032 30.300 -0.133 0.000 1.343 130 R HN 0.858 nan 8.270 nan 0.000 0.571 131 S N 0.459 115.799 115.700 -0.599 0.000 2.585 131 S HA 0.161 4.301 4.470 -0.550 0.000 0.273 131 S C 0.734 174.897 174.600 -0.730 0.000 1.339 131 S CA -0.479 56.910 58.200 -1.351 0.000 1.028 131 S CB 1.097 63.799 63.200 -0.831 0.000 0.906 131 S HN 0.265 nan 8.310 nan 0.000 0.528 132 T N 0.845 114.976 114.554 -0.705 0.000 2.868 132 T HA 0.390 4.410 4.350 -0.550 0.000 0.292 132 T C -0.387 174.249 174.700 -0.108 0.000 1.028 132 T CA -0.874 61.097 62.100 -0.214 0.000 1.059 132 T CB 0.059 68.917 68.868 -0.018 0.000 0.991 132 T HN 0.684 nan 8.240 nan 0.000 0.531 133 N N 0.431 119.100 118.700 -0.052 0.000 2.258 133 N HA 0.509 4.919 4.740 -0.550 0.000 0.299 133 N C -0.525 174.978 175.510 -0.013 0.000 1.047 133 N CA -0.575 52.462 53.050 -0.021 0.000 0.814 133 N CB 2.043 40.485 38.487 -0.075 0.000 1.413 133 N HN 0.999 nan 8.380 nan 0.000 0.478 134 A N 0.397 123.224 122.820 0.012 0.000 2.540 134 A HA 0.438 4.428 4.320 -0.550 0.000 0.239 134 A C 1.343 178.923 177.584 -0.006 0.000 1.061 134 A CA 0.950 52.994 52.037 0.012 0.000 0.758 134 A CB -0.558 18.459 19.000 0.027 0.000 0.991 134 A HN 1.013 nan 8.150 nan 0.000 0.502 135 G N 0.788 109.585 108.800 -0.005 0.000 2.168 135 G HA2 -0.080 3.550 3.960 -0.550 0.000 0.263 135 G HA3 -0.080 3.550 3.960 -0.550 0.000 0.263 135 G C 0.433 175.319 174.900 -0.023 0.000 0.977 135 G CA 1.163 46.257 45.100 -0.011 0.000 0.659 135 G HN 2.067 nan 8.290 nan 0.000 0.533 136 T N -2.029 112.507 114.554 -0.030 0.000 2.853 136 T HA 0.579 4.599 4.350 -0.550 0.000 0.311 136 T C 1.441 176.122 174.700 -0.031 0.000 1.307 136 T CA 1.090 63.167 62.100 -0.038 0.000 1.019 136 T CB 1.032 69.859 68.868 -0.068 0.000 1.264 136 T HN 0.820 nan 8.240 nan 0.000 0.497 137 T N -0.411 114.129 114.554 -0.023 0.000 3.067 137 T HA 0.132 4.151 4.350 -0.550 0.000 0.261 137 T C 1.105 175.797 174.700 -0.014 0.000 1.110 137 T CA 0.155 62.247 62.100 -0.014 0.000 1.113 137 T CB -0.791 68.076 68.868 -0.003 0.000 0.917 137 T HN 0.586 nan 8.240 nan 0.000 0.499 138 c N 3.139 121.723 118.600 -0.026 0.000 2.648 138 c HA 0.405 4.645 4.570 -0.550 0.000 0.419 138 c C 0.609 174.693 174.090 -0.011 0.000 1.352 138 c CA -1.127 55.195 56.329 -0.012 0.000 1.816 138 c CB -1.237 41.240 42.510 -0.055 0.000 2.598 138 c HN 0.467 nan 8.230 nan 0.000 0.598 139 I N 3.272 123.885 120.570 0.071 0.000 2.437 139 I HA 0.651 4.490 4.170 -0.550 0.000 0.298 139 I C 0.718 176.952 176.117 0.195 0.000 0.984 139 I CA 0.791 62.132 61.300 0.068 0.000 1.214 139 I CB 0.515 38.506 38.000 -0.015 0.000 1.365 139 I HN 1.024 nan 8.210 nan 0.000 0.469 140 G N 4.368 113.229 108.800 0.101 0.000 2.690 140 G HA2 -0.079 3.551 3.960 -0.550 0.000 0.686 140 G HA3 -0.079 3.551 3.960 -0.550 0.000 0.686 140 G C -0.657 174.359 174.900 0.192 0.000 1.277 140 G CA -0.924 44.270 45.100 0.157 0.000 0.799 140 G HN 0.660 nan 8.290 nan 0.000 0.613 141 T N 0.888 115.535 114.554 0.156 0.000 2.887 141 T HA 0.524 4.544 4.350 -0.550 0.000 0.288 141 T C -0.566 174.195 174.700 0.102 0.000 1.021 141 T CA -0.353 61.844 62.100 0.161 0.000 1.000 141 T CB 1.832 70.727 68.868 0.045 0.000 1.034 141 T HN 0.733 nan 8.240 nan 0.000 0.467 142 D N 3.355 123.821 120.400 0.109 0.000 2.344 142 D HA 0.163 4.473 4.640 -0.550 0.000 0.253 142 D C -1.218 175.206 176.300 0.206 0.000 1.255 142 D CA -2.155 51.949 54.000 0.174 0.000 0.894 142 D CB 1.368 42.274 40.800 0.177 0.000 1.067 142 D HN 0.098 nan 8.370 nan 0.000 0.492 143 P HA -0.124 nan 4.420 nan 0.000 0.220 143 P C 0.778 178.360 177.300 0.470 0.000 1.148 143 P CA 0.670 63.861 63.100 0.152 0.000 0.803 143 P CB 0.352 31.991 31.700 -0.102 0.000 0.782 144 N N -0.270 118.780 118.700 0.582 0.000 2.434 144 N HA -0.011 4.399 4.740 -0.550 0.000 0.196 144 N C 0.920 176.686 175.510 0.426 0.000 1.183 144 N CA 0.168 53.581 53.050 0.605 0.000 0.849 144 N CB -0.152 38.641 38.487 0.509 0.000 0.992 144 N HN -0.063 nan 8.380 nan 0.000 0.460 145 R N -0.948 119.768 120.500 0.359 0.000 2.565 145 R HA 0.208 4.218 4.340 -0.550 0.000 0.347 145 R C 0.346 176.839 176.300 0.322 0.000 1.010 145 R CA -0.101 56.157 56.100 0.262 0.000 1.126 145 R CB -0.231 30.146 30.300 0.129 0.000 1.331 145 R HN 0.257 nan 8.270 nan 0.000 0.552 146 N N 0.222 119.123 118.700 0.335 0.000 2.236 146 N HA 0.100 4.510 4.740 -0.550 0.000 0.196 146 N C -0.565 174.891 175.510 -0.089 0.000 1.114 146 N CA -0.037 53.099 53.050 0.143 0.000 0.859 146 N CB 0.442 38.874 38.487 -0.090 0.000 0.982 146 N HN -0.093 nan 8.380 nan 0.000 0.493 147 F N 0.808 120.800 119.950 0.071 0.000 2.380 147 F HA 0.179 4.374 4.527 -0.554 0.000 0.321 147 F C 0.975 176.761 175.800 -0.025 0.000 1.103 147 F CA -0.809 57.119 58.000 -0.120 0.000 1.067 147 F CB 0.627 39.557 39.000 -0.117 0.000 1.265 147 F HN -0.154 nan 8.300 nan 0.000 0.517 148 D N 1.698 122.113 120.400 0.024 0.000 2.688 148 D HA 0.370 4.680 4.640 -0.550 0.000 0.228 148 D C -0.883 175.605 176.300 0.313 0.000 1.116 148 D CA 0.215 54.288 54.000 0.121 0.000 1.023 148 D CB -0.446 40.388 40.800 0.057 0.000 1.100 148 D HN 0.527 nan 8.370 nan 0.000 0.487 149 A N 0.892 123.858 122.820 0.242 0.000 2.545 149 A HA 0.589 4.579 4.320 -0.550 0.000 0.300 149 A C 1.037 178.390 177.584 -0.386 0.000 1.252 149 A CA -0.334 51.703 52.037 -0.000 0.000 0.753 149 A CB 0.607 19.762 19.000 0.258 0.000 1.144 149 A HN 0.395 nan 8.150 nan 0.000 0.457 150 G N 1.108 109.566 108.800 -0.570 0.000 2.379 150 G HA2 -0.285 3.345 3.960 -0.550 0.000 0.297 150 G HA3 -0.285 3.345 3.960 -0.550 0.000 0.297 150 G C 0.261 175.100 174.900 -0.102 0.000 1.004 150 G CA 0.674 45.519 45.100 -0.424 0.000 0.921 150 G HN 1.598 nan 8.290 nan 0.000 0.511 151 W N -0.932 120.284 121.300 -0.141 0.000 2.443 151 W HA 0.293 4.622 4.660 -0.551 0.000 0.335 151 W C 1.257 177.742 176.519 -0.056 0.000 1.382 151 W CA 0.627 57.929 57.345 -0.072 0.000 1.305 151 W CB -0.130 29.292 29.460 -0.063 0.000 1.283 151 W HN 0.963 nan 8.180 nan 0.000 0.567 152 c N 5.269 123.357 118.600 -0.853 0.000 4.356 152 c HA -0.282 3.958 4.570 -0.550 0.000 0.296 152 c C 1.859 175.677 174.090 -0.453 0.000 1.424 152 c CA 1.889 57.660 56.329 -0.930 0.000 2.000 152 c CB -2.518 38.914 42.510 -1.797 0.000 1.262 152 c HN 0.936 nan 8.230 nan 0.000 0.789 153 T N -4.127 110.278 114.554 -0.248 0.000 3.022 153 T HA 0.392 4.412 4.350 -0.550 0.000 0.250 153 T C 0.448 175.106 174.700 -0.070 0.000 1.060 153 T CA 1.003 63.026 62.100 -0.128 0.000 1.013 153 T CB 0.673 69.499 68.868 -0.070 0.000 0.982 153 T HN 0.942 nan 8.240 nan 0.000 0.508 154 T N -0.869 113.648 114.554 -0.062 0.000 2.977 154 T HA 0.465 4.485 4.350 -0.550 0.000 0.345 154 T C 0.580 175.295 174.700 0.025 0.000 1.562 154 T CA 0.399 62.508 62.100 0.015 0.000 1.090 154 T CB 0.810 69.710 68.868 0.053 0.000 1.383 154 T HN 0.859 nan 8.240 nan 0.000 0.484 155 G N 1.324 110.166 108.800 0.069 0.000 2.180 155 G HA2 0.032 3.662 3.960 -0.550 0.000 0.263 155 G HA3 0.032 3.662 3.960 -0.550 0.000 0.263 155 G C 0.454 175.357 174.900 0.006 0.000 0.989 155 G CA 1.032 46.172 45.100 0.067 0.000 0.692 155 G HN 1.370 nan 8.290 nan 0.000 0.526 156 A N -1.430 121.368 122.820 -0.037 0.000 3.120 156 A HA 0.972 4.962 4.320 -0.550 0.000 0.213 156 A C 0.304 177.856 177.584 -0.052 0.000 1.202 156 A CA 0.598 52.604 52.037 -0.052 0.000 0.876 156 A CB 1.335 20.268 19.000 -0.112 0.000 1.456 156 A HN 1.636 nan 8.150 nan 0.000 0.530 157 S N -1.882 113.797 115.700 -0.036 0.000 2.536 157 S HA 0.476 4.616 4.470 -0.550 0.000 0.271 157 S C 0.265 174.918 174.600 0.088 0.000 1.134 157 S CA 0.319 58.528 58.200 0.016 0.000 0.897 157 S CB 1.342 64.574 63.200 0.052 0.000 1.094 157 S HN 1.350 nan 8.310 nan 0.000 0.473 158 T N -0.243 114.355 114.554 0.073 0.000 3.107 158 T HA 0.200 4.220 4.350 -0.550 0.000 0.249 158 T C 0.107 174.934 174.700 0.212 0.000 1.096 158 T CA -0.002 62.200 62.100 0.169 0.000 1.012 158 T CB -0.220 68.678 68.868 0.050 0.000 0.977 158 T HN 0.448 nan 8.240 nan 0.000 0.527 159 D N 2.267 122.724 120.400 0.096 0.000 2.317 159 D HA 0.306 4.615 4.640 -0.550 0.000 0.234 159 D C -1.880 174.212 176.300 -0.346 0.000 1.112 159 D CA -2.721 51.222 54.000 -0.094 0.000 0.840 159 D CB 2.016 42.779 40.800 -0.061 0.000 1.078 159 D HN -0.045 nan 8.370 nan 0.000 0.486 160 P HA -0.053 nan 4.420 nan 0.000 0.223 160 P C 0.975 178.022 177.300 -0.422 0.000 1.144 160 P CA 0.642 63.052 63.100 -1.149 0.000 0.783 160 P CB 0.212 31.418 31.700 -0.823 0.000 0.771 161 c N -1.534 116.920 118.600 -0.243 0.000 2.562 161 c HA 0.103 4.343 4.570 -0.550 0.000 0.266 161 c C 0.876 174.919 174.090 -0.079 0.000 1.382 161 c CA -0.079 56.180 56.329 -0.117 0.000 1.742 161 c CB -1.382 41.080 42.510 -0.082 0.000 1.812 161 c HN 0.209 nan 8.230 nan 0.000 0.559 162 D N 0.954 121.312 120.400 -0.070 0.000 2.283 162 D HA 0.098 4.408 4.640 -0.550 0.000 0.248 162 D C 1.032 177.317 176.300 -0.024 0.000 1.072 162 D CA -0.099 53.883 54.000 -0.031 0.000 0.929 162 D CB 0.541 41.339 40.800 -0.002 0.000 1.182 162 D HN 0.168 nan 8.370 nan 0.000 0.433 163 E N -0.044 120.121 120.200 -0.059 0.000 2.347 163 E HA -0.077 3.943 4.350 -0.550 0.000 0.196 163 E C 1.111 177.685 176.600 -0.044 0.000 1.008 163 E CA 0.794 57.131 56.400 -0.104 0.000 0.852 163 E CB -0.008 29.608 29.700 -0.140 0.000 0.783 163 E HN 0.513 nan 8.360 nan 0.000 0.505 164 T N -2.107 112.451 114.554 0.007 0.000 3.214 164 T HA 0.040 4.060 4.350 -0.550 0.000 0.264 164 T C 0.369 175.120 174.700 0.085 0.000 1.012 164 T CA -0.680 61.442 62.100 0.037 0.000 0.901 164 T CB -0.659 68.216 68.868 0.012 0.000 1.070 164 T HN -0.073 nan 8.240 nan 0.000 0.561 165 Y N 2.528 122.813 120.300 -0.025 0.000 2.805 165 Y HA 0.125 4.345 4.550 -0.551 0.000 0.331 165 Y C 1.622 177.542 175.900 0.033 0.000 1.241 165 Y CA -1.393 56.701 58.100 -0.011 0.000 1.546 165 Y CB 0.181 38.636 38.460 -0.008 0.000 1.248 165 Y HN 0.546 nan 8.280 nan 0.000 0.559 166 c N 4.270 122.625 118.600 -0.408 0.000 2.562 166 c HA 0.601 4.841 4.570 -0.550 0.000 0.266 166 c C 1.143 175.073 174.090 -0.267 0.000 1.382 166 c CA 0.034 56.189 56.329 -0.289 0.000 1.742 166 c CB -1.615 40.628 42.510 -0.446 0.000 1.812 166 c HN 1.437 nan 8.230 nan 0.000 0.559 167 G N 0.861 108.963 108.800 -1.164 0.000 2.710 167 G HA2 -0.028 3.602 3.960 -0.550 0.000 0.668 167 G HA3 -0.028 3.602 3.960 -0.550 0.000 0.668 167 G C 0.492 175.270 174.900 -0.202 0.000 1.320 167 G CA 0.330 45.006 45.100 -0.706 0.000 0.860 167 G HN 1.215 nan 8.290 nan 0.000 0.538 168 S N -0.662 115.060 115.700 0.037 0.000 2.461 168 S HA 0.584 4.724 4.470 -0.550 0.000 0.228 168 S C 1.112 175.769 174.600 0.095 0.000 1.005 168 S CA 1.785 60.081 58.200 0.160 0.000 0.942 168 S CB 0.131 63.403 63.200 0.120 0.000 0.776 168 S HN 2.487 nan 8.310 nan 0.000 0.514 169 A N 0.155 122.864 122.820 -0.185 0.000 2.601 169 A HA 0.784 4.774 4.320 -0.550 0.000 0.291 169 A C -0.558 176.287 177.584 -1.231 0.000 1.075 169 A CA -0.552 51.006 52.037 -0.799 0.000 0.671 169 A CB 0.244 18.966 19.000 -0.464 0.000 1.277 169 A HN 0.953 nan 8.150 nan 0.000 0.417 170 A N 0.329 122.037 122.820 -1.853 0.000 2.540 170 A HA 0.487 4.477 4.320 -0.550 0.000 0.239 170 A C 0.630 177.778 177.584 -0.727 0.000 1.061 170 A CA 1.083 52.318 52.037 -1.337 0.000 0.758 170 A CB -0.758 17.645 19.000 -0.995 0.000 0.991 170 A HN 1.410 nan 8.150 nan 0.000 0.502 171 E N 0.864 120.686 120.200 -0.630 0.000 2.722 171 E HA -0.261 3.759 4.350 -0.550 0.000 0.265 171 E C 1.207 177.579 176.600 -0.381 0.000 1.081 171 E CA 0.739 56.818 56.400 -0.536 0.000 0.781 171 E CB -2.060 27.346 29.700 -0.490 0.000 1.372 171 E HN 1.058 nan 8.360 nan 0.000 0.423 172 S N -0.542 114.949 115.700 -0.348 0.000 2.423 172 S HA -0.113 4.027 4.470 -0.550 0.000 0.231 172 S C 0.820 175.326 174.600 -0.156 0.000 1.014 172 S CA 0.585 58.652 58.200 -0.222 0.000 0.965 172 S CB 0.228 63.321 63.200 -0.180 0.000 0.785 172 S HN 0.183 nan 8.310 nan 0.000 0.495 173 E N 1.698 121.785 120.200 -0.189 0.000 2.313 173 E HA 0.288 4.308 4.350 -0.550 0.000 0.276 173 E C 0.572 177.091 176.600 -0.136 0.000 1.031 173 E CA -0.233 56.088 56.400 -0.132 0.000 0.857 173 E CB 0.949 30.560 29.700 -0.149 0.000 1.040 173 E HN 0.366 nan 8.360 nan 0.000 0.408 174 K N 1.865 122.232 120.400 -0.056 0.000 2.113 174 K HA -0.224 3.766 4.320 -0.550 0.000 0.208 174 K C 1.416 177.958 176.600 -0.097 0.000 1.047 174 K CA 1.591 57.842 56.287 -0.060 0.000 0.928 174 K CB 0.139 32.635 32.500 -0.007 0.000 0.716 174 K HN 0.335 nan 8.250 nan 0.000 0.446 175 E N -0.328 119.808 120.200 -0.107 0.000 2.047 175 E HA -0.139 3.881 4.350 -0.550 0.000 0.191 175 E C 2.133 178.626 176.600 -0.177 0.000 0.987 175 E CA 1.892 58.214 56.400 -0.130 0.000 0.799 175 E CB -0.368 29.247 29.700 -0.143 0.000 0.752 175 E HN 0.455 nan 8.360 nan 0.000 0.449 176 T N -0.708 113.674 114.554 -0.286 0.000 2.857 176 T HA -0.101 3.919 4.350 -0.550 0.000 0.266 176 T C 1.887 176.307 174.700 -0.466 0.000 1.048 176 T CA 1.257 63.066 62.100 -0.486 0.000 1.139 176 T CB -0.127 68.212 68.868 -0.882 0.000 0.874 176 T HN -0.063 nan 8.240 nan 0.000 0.455 177 K N 2.390 122.577 120.400 -0.355 0.000 2.057 177 K HA 0.177 4.167 4.320 -0.550 0.000 0.207 177 K C 2.397 178.909 176.600 -0.146 0.000 1.049 177 K CA 1.500 57.626 56.287 -0.267 0.000 0.931 177 K CB -1.069 31.309 32.500 -0.203 0.000 0.714 177 K HN 0.416 nan 8.250 nan 0.000 0.440 178 A N 0.787 123.550 122.820 -0.095 0.000 1.930 178 A HA -0.086 3.904 4.320 -0.550 0.000 0.217 178 A C 2.268 179.887 177.584 0.059 0.000 1.175 178 A CA 1.531 53.560 52.037 -0.013 0.000 0.627 178 A CB -0.684 18.306 19.000 -0.016 0.000 0.815 178 A HN 0.425 nan 8.150 nan 0.000 0.443 179 L N -0.785 120.469 121.223 0.052 0.000 2.027 179 L HA -0.084 3.925 4.340 -0.550 0.000 0.206 179 L C 2.769 179.720 176.870 0.136 0.000 1.074 179 L CA 1.534 56.470 54.840 0.160 0.000 0.745 179 L CB -0.366 41.850 42.059 0.261 0.000 0.898 179 L HN 0.360 nan 8.230 nan 0.000 0.433 180 A N -0.436 122.375 122.820 -0.014 0.000 1.902 180 A HA -0.233 3.757 4.320 -0.550 0.000 0.217 180 A C 1.880 179.506 177.584 0.069 0.000 1.181 180 A CA 1.870 53.813 52.037 -0.157 0.000 0.623 180 A CB -0.708 17.936 19.000 -0.592 0.000 0.818 180 A HN 0.511 nan 8.150 nan 0.000 0.443 181 D N -0.997 119.423 120.400 0.033 0.000 2.104 181 D HA -0.151 4.159 4.640 -0.550 0.000 0.194 181 D C 1.626 177.989 176.300 0.105 0.000 0.994 181 D CA 1.363 55.401 54.000 0.063 0.000 0.830 181 D CB -0.477 40.345 40.800 0.036 0.000 0.959 181 D HN 0.476 nan 8.370 nan 0.000 0.452 182 F N 1.216 121.177 119.950 0.018 0.000 2.095 182 F HA -0.143 4.061 4.527 -0.538 0.000 0.298 182 F C 2.221 178.020 175.800 -0.002 0.000 1.104 182 F CA 1.195 59.202 58.000 0.011 0.000 1.232 182 F CB -0.190 38.833 39.000 0.038 0.000 0.987 182 F HN -0.114 nan 8.300 nan 0.000 0.475 183 I N 0.069 120.740 120.570 0.170 0.000 2.226 183 I HA -0.296 3.544 4.170 -0.550 0.000 0.245 183 I C 2.546 178.666 176.117 0.006 0.000 1.100 183 I CA 1.324 62.663 61.300 0.063 0.000 1.374 183 I CB -0.488 37.600 38.000 0.146 0.000 1.057 183 I HN 0.104 nan 8.210 nan 0.000 0.413 184 R N 0.744 121.307 120.500 0.105 0.000 2.081 184 R HA -0.161 3.849 4.340 -0.550 0.000 0.235 184 R C 1.908 178.178 176.300 -0.050 0.000 1.131 184 R CA 1.823 57.953 56.100 0.050 0.000 0.960 184 R CB -0.529 29.843 30.300 0.120 0.000 0.856 184 R HN 0.494 nan 8.270 nan 0.000 0.436 185 N N 0.071 118.708 118.700 -0.105 0.000 2.453 185 N HA -0.101 4.309 4.740 -0.550 0.000 0.183 185 N C 0.266 175.640 175.510 -0.225 0.000 1.041 185 N CA 0.794 53.749 53.050 -0.158 0.000 0.900 185 N CB 0.059 38.440 38.487 -0.178 0.000 0.961 185 N HN 0.236 nan 8.380 nan 0.000 0.443 186 N N -0.135 118.386 118.700 -0.298 0.000 2.238 186 N HA 0.105 4.515 4.740 -0.550 0.000 0.235 186 N C -0.446 175.006 175.510 -0.096 0.000 1.209 186 N CA -0.178 52.715 53.050 -0.262 0.000 0.879 186 N CB 0.599 38.754 38.487 -0.554 0.000 1.136 186 N HN 0.005 nan 8.380 nan 0.000 0.517 187 L N 1.036 122.211 121.223 -0.080 0.000 3.499 187 L HA 0.092 4.102 4.340 -0.550 0.000 0.265 187 L C 0.661 177.519 176.870 -0.020 0.000 1.324 187 L CA 0.526 55.336 54.840 -0.050 0.000 1.067 187 L CB -1.612 40.402 42.059 -0.075 0.000 1.487 187 L HN 0.150 nan 8.230 nan 0.000 0.415 188 S N -0.340 115.395 115.700 0.059 0.000 2.797 188 S HA -0.338 3.802 4.470 -0.550 0.000 0.361 188 S C 0.996 175.684 174.600 0.147 0.000 1.604 188 S CA 2.141 60.406 58.200 0.108 0.000 1.149 188 S CB -1.303 61.997 63.200 0.166 0.000 0.924 188 S HN 0.558 nan 8.310 nan 0.000 0.496 189 I N 2.019 122.690 120.570 0.169 0.000 2.436 189 I HA 0.070 3.910 4.170 -0.550 0.000 0.289 189 I C 1.042 177.265 176.117 0.177 0.000 1.083 189 I CA -0.021 61.420 61.300 0.235 0.000 1.372 189 I CB 0.786 38.950 38.000 0.272 0.000 1.408 189 I HN 0.049 nan 8.210 nan 0.000 0.516 190 K N 5.042 125.564 120.400 0.204 0.000 2.367 190 K HA 0.426 4.416 4.320 -0.550 0.000 0.195 190 K C 0.118 176.907 176.600 0.315 0.000 1.060 190 K CA 0.170 56.584 56.287 0.213 0.000 1.022 190 K CB 0.906 33.527 32.500 0.202 0.000 0.894 190 K HN 0.630 nan 8.250 nan 0.000 0.540 191 A N 0.535 123.558 122.820 0.337 0.000 2.549 191 A HA 0.601 4.590 4.320 -0.550 0.000 0.297 191 A C -2.046 175.814 177.584 0.460 0.000 1.061 191 A CA -0.657 51.629 52.037 0.414 0.000 0.690 191 A CB 1.233 20.481 19.000 0.413 0.000 1.287 191 A HN 0.136 nan 8.150 nan 0.000 0.402 192 Y N 1.866 122.365 120.300 0.331 0.000 2.338 192 Y HA 0.705 4.924 4.550 -0.551 0.000 0.333 192 Y C -1.598 174.529 175.900 0.378 0.000 0.968 192 Y CA -0.908 57.404 58.100 0.353 0.000 1.123 192 Y CB 1.374 39.973 38.460 0.231 0.000 1.165 192 Y HN 0.601 nan 8.280 nan 0.000 0.452 193 L N 6.203 127.290 121.223 -0.226 0.000 2.356 193 L HA 0.555 4.565 4.340 -0.550 0.000 0.277 193 L C -0.428 176.249 176.870 -0.323 0.000 0.996 193 L CA -0.805 53.989 54.840 -0.077 0.000 0.822 193 L CB 2.202 44.290 42.059 0.048 0.000 1.256 193 L HN 0.638 nan 8.230 nan 0.000 0.413 194 T N 4.319 118.792 114.554 -0.134 0.000 2.812 194 T HA 0.601 4.621 4.350 -0.550 0.000 0.282 194 T C -0.584 174.231 174.700 0.191 0.000 0.990 194 T CA -0.457 61.596 62.100 -0.079 0.000 0.960 194 T CB 0.676 69.475 68.868 -0.116 0.000 0.948 194 T HN 0.244 nan 8.240 nan 0.000 0.438 195 I N 6.247 126.860 120.570 0.072 0.000 2.336 195 I HA 0.470 4.310 4.170 -0.550 0.000 0.292 195 I C 0.591 176.707 176.117 -0.000 0.000 0.991 195 I CA -0.536 60.844 61.300 0.134 0.000 1.227 195 I CB 0.902 38.962 38.000 0.101 0.000 1.366 195 I HN 0.719 nan 8.210 nan 0.000 0.466 196 H N 3.267 122.453 119.070 0.195 0.000 2.960 196 H HA 0.704 4.933 4.556 -0.545 0.000 0.303 196 H C -0.471 175.023 175.328 0.278 0.000 1.412 196 H CA -0.669 55.527 56.048 0.248 0.000 1.227 196 H CB 2.521 32.422 29.762 0.232 0.000 1.912 196 H HN 0.623 nan 8.280 nan 0.000 0.583 197 S N -0.262 115.726 115.700 0.479 0.000 2.596 197 S HA 0.500 4.640 4.470 -0.550 0.000 0.270 197 S C -1.365 173.479 174.600 0.407 0.000 1.155 197 S CA -0.888 57.555 58.200 0.406 0.000 0.827 197 S CB 1.800 65.267 63.200 0.445 0.000 1.130 197 S HN 0.643 nan 8.310 nan 0.000 0.467 198 Y N -0.777 119.553 120.300 0.050 0.000 2.732 198 Y HA 0.881 5.100 4.550 -0.552 0.000 0.327 198 Y C 1.046 176.891 175.900 -0.091 0.000 1.162 198 Y CA -0.379 57.690 58.100 -0.052 0.000 1.238 198 Y CB 0.636 38.975 38.460 -0.200 0.000 1.443 198 Y HN 1.678 nan 8.280 nan 0.000 0.584 199 S N -2.374 113.344 115.700 0.030 0.000 1.875 199 S HA -0.228 3.911 4.470 -0.550 0.000 0.246 199 S C -0.349 174.117 174.600 -0.224 0.000 1.388 199 S CA 0.177 58.317 58.200 -0.100 0.000 1.075 199 S CB -2.412 60.626 63.200 -0.271 0.000 1.379 199 S HN 1.074 nan 8.310 nan 0.000 0.641 200 Q N 0.532 120.111 119.800 -0.369 0.000 2.451 200 Q HA -0.089 3.920 4.340 -0.550 0.000 0.334 200 Q C -0.503 174.989 176.000 -0.847 0.000 1.462 200 Q CA 1.634 56.818 55.803 -1.032 0.000 0.876 200 Q CB -1.666 26.536 28.738 -0.893 0.000 1.125 200 Q HN 0.841 nan 8.270 nan 0.000 0.358 201 M N 1.042 120.409 119.600 -0.388 0.000 2.550 201 M HA 0.615 4.765 4.480 -0.550 0.000 0.292 201 M C -0.620 175.744 176.300 0.107 0.000 1.221 201 M CA -0.797 54.477 55.300 -0.043 0.000 0.873 201 M CB 2.196 34.748 32.600 -0.081 0.000 1.727 201 M HN 0.175 nan 8.290 nan 0.000 0.459 202 I N 3.472 124.085 120.570 0.072 0.000 2.382 202 I HA 0.472 4.312 4.170 -0.550 0.000 0.286 202 I C -1.094 175.036 176.117 0.021 0.000 1.002 202 I CA -0.528 60.676 61.300 -0.159 0.000 1.135 202 I CB 1.194 38.948 38.000 -0.410 0.000 1.288 202 I HN 0.486 nan 8.210 nan 0.000 0.448 203 L N 6.943 128.172 121.223 0.010 0.000 2.330 203 L HA 0.618 4.628 4.340 -0.550 0.000 0.271 203 L C -0.769 176.161 176.870 0.100 0.000 1.013 203 L CA -0.922 53.908 54.840 -0.017 0.000 0.816 203 L CB 1.525 43.522 42.059 -0.103 0.000 1.287 203 L HN 0.486 nan 8.230 nan 0.000 0.435 204 Y N 0.106 120.376 120.300 -0.049 0.000 2.669 204 Y HA 0.783 5.003 4.550 -0.551 0.000 0.335 204 Y C -2.953 172.761 175.900 -0.309 0.000 1.116 204 Y CA -3.468 54.490 58.100 -0.238 0.000 1.081 204 Y CB 0.195 38.440 38.460 -0.359 0.000 1.297 204 Y HN 0.256 nan 8.280 nan 0.000 0.484 205 P HA 0.120 nan 4.420 nan 0.000 0.269 205 P C -1.491 175.505 177.300 -0.506 0.000 1.215 205 P CA 0.380 63.125 63.100 -0.591 0.000 0.780 205 P CB 0.290 31.268 31.700 -1.204 0.000 0.898 206 Y N -0.330 119.777 120.300 -0.322 0.000 2.420 206 Y HA 0.267 4.487 4.550 -0.550 0.000 0.334 206 Y C 1.677 177.379 175.900 -0.330 0.000 1.094 206 Y CA 0.261 58.132 58.100 -0.382 0.000 1.126 206 Y CB 1.549 39.676 38.460 -0.555 0.000 1.217 206 Y HN 0.264 nan 8.280 nan 0.000 0.462 207 S N 0.406 116.059 115.700 -0.079 0.000 2.483 207 S HA -0.093 4.047 4.470 -0.550 0.000 0.221 207 S C 1.316 175.870 174.600 -0.077 0.000 1.030 207 S CA 0.207 58.357 58.200 -0.083 0.000 0.925 207 S CB -0.163 63.025 63.200 -0.020 0.000 0.795 207 S HN 0.788 nan 8.310 nan 0.000 0.511 208 Y N 1.869 122.162 120.300 -0.012 0.000 2.546 208 Y HA 0.520 4.740 4.550 -0.551 0.000 0.287 208 Y C 0.153 175.945 175.900 -0.181 0.000 1.158 208 Y CA -0.396 57.662 58.100 -0.070 0.000 1.307 208 Y CB -0.333 38.129 38.460 0.004 0.000 1.036 208 Y HN 0.081 nan 8.280 nan 0.000 0.532 209 D N -2.524 117.664 120.400 -0.354 0.000 2.663 209 D HA 0.188 4.498 4.640 -0.550 0.000 0.233 209 D C -0.695 175.373 176.300 -0.385 0.000 1.240 209 D CA -0.733 53.044 54.000 -0.371 0.000 0.774 209 D CB 0.472 41.071 40.800 -0.334 0.000 1.443 209 D HN -0.123 nan 8.370 nan 0.000 0.441 210 Y N 0.848 121.048 120.300 -0.167 0.000 2.632 210 Y HA 0.054 4.274 4.550 -0.550 0.000 0.301 210 Y C 1.056 176.888 175.900 -0.113 0.000 1.172 210 Y CA 0.361 58.375 58.100 -0.143 0.000 1.328 210 Y CB -0.373 38.010 38.460 -0.129 0.000 1.016 210 Y HN 0.224 nan 8.280 nan 0.000 0.529 211 K N 0.718 121.100 120.400 -0.030 0.000 2.319 211 K HA 0.296 4.286 4.320 -0.550 0.000 0.265 211 K C -0.689 175.952 176.600 0.069 0.000 1.000 211 K CA -0.234 56.037 56.287 -0.027 0.000 0.943 211 K CB 0.740 33.160 32.500 -0.133 0.000 0.950 211 K HN 0.104 nan 8.250 nan 0.000 0.485 212 L N 2.487 123.771 121.223 0.102 0.000 2.334 212 L HA 0.437 4.447 4.340 -0.550 0.000 0.275 212 L C -1.923 175.056 176.870 0.181 0.000 1.036 212 L CA -2.686 52.233 54.840 0.131 0.000 0.807 212 L CB 1.431 43.537 42.059 0.079 0.000 1.231 212 L HN 0.705 nan 8.230 nan 0.000 0.438 213 P HA 0.006 nan 4.420 nan 0.000 0.272 213 P C 0.165 177.510 177.300 0.075 0.000 1.230 213 P CA -0.213 62.862 63.100 -0.042 0.000 0.788 213 P CB 0.892 32.244 31.700 -0.579 0.000 0.949 214 E N 1.704 122.002 120.200 0.163 0.000 2.118 214 E HA -0.208 3.812 4.350 -0.550 0.000 0.195 214 E C 0.851 177.493 176.600 0.070 0.000 0.992 214 E CA 1.281 57.749 56.400 0.114 0.000 0.804 214 E CB -0.179 29.590 29.700 0.116 0.000 0.741 214 E HN 0.611 nan 8.360 nan 0.000 0.458 215 N N -0.275 118.464 118.700 0.066 0.000 2.451 215 N HA 0.012 4.422 4.740 -0.550 0.000 0.264 215 N C 0.812 176.293 175.510 -0.049 0.000 1.167 215 N CA -0.023 53.037 53.050 0.017 0.000 0.898 215 N CB 0.203 38.698 38.487 0.014 0.000 1.176 215 N HN 0.014 nan 8.380 nan 0.000 0.507 216 N N 1.550 120.228 118.700 -0.037 0.000 2.061 216 N HA -0.259 4.151 4.740 -0.550 0.000 0.193 216 N C 1.825 177.294 175.510 -0.068 0.000 1.030 216 N CA 1.933 54.953 53.050 -0.049 0.000 0.856 216 N CB -0.146 38.370 38.487 0.047 0.000 1.023 216 N HN 0.488 nan 8.380 nan 0.000 0.424 217 A N 0.300 123.111 122.820 -0.015 0.000 1.902 217 A HA -0.187 3.803 4.320 -0.550 0.000 0.217 217 A C 2.159 179.721 177.584 -0.035 0.000 1.181 217 A CA 1.756 53.791 52.037 -0.002 0.000 0.623 217 A CB -0.921 18.094 19.000 0.024 0.000 0.818 217 A HN 0.625 nan 8.150 nan 0.000 0.443 218 E N -0.138 120.043 120.200 -0.031 0.000 2.051 218 E HA -0.180 3.840 4.350 -0.550 0.000 0.192 218 E C 1.935 178.464 176.600 -0.118 0.000 0.991 218 E CA 1.280 57.666 56.400 -0.023 0.000 0.799 218 E CB -0.217 29.523 29.700 0.067 0.000 0.748 218 E HN 0.634 nan 8.360 nan 0.000 0.449 219 L N 1.050 122.136 121.223 -0.227 0.000 2.093 219 L HA -0.164 3.846 4.340 -0.550 0.000 0.208 219 L C 2.702 179.275 176.870 -0.495 0.000 1.085 219 L CA 0.966 55.563 54.840 -0.406 0.000 0.755 219 L CB -0.642 40.880 42.059 -0.894 0.000 0.904 219 L HN 0.305 nan 8.230 nan 0.000 0.435 220 N N 0.670 119.112 118.700 -0.430 0.000 2.084 220 N HA -0.244 4.166 4.740 -0.550 0.000 0.190 220 N C 1.688 177.139 175.510 -0.098 0.000 1.030 220 N CA 1.786 54.785 53.050 -0.085 0.000 0.849 220 N CB -0.018 38.544 38.487 0.124 0.000 1.012 220 N HN 0.286 nan 8.380 nan 0.000 0.423 221 N N 0.467 119.099 118.700 -0.113 0.000 2.120 221 N HA -0.135 4.275 4.740 -0.550 0.000 0.188 221 N C 1.802 177.176 175.510 -0.226 0.000 1.024 221 N CA 0.650 53.622 53.050 -0.130 0.000 0.852 221 N CB -0.280 38.171 38.487 -0.060 0.000 1.003 221 N HN 0.158 nan 8.380 nan 0.000 0.424 222 L N 0.524 121.580 121.223 -0.277 0.000 2.017 222 L HA 0.060 4.069 4.340 -0.550 0.000 0.208 222 L C 2.098 178.725 176.870 -0.405 0.000 1.073 222 L CA 1.952 56.570 54.840 -0.370 0.000 0.745 222 L CB -1.254 40.527 42.059 -0.463 0.000 0.894 222 L HN 0.235 nan 8.230 nan 0.000 0.432 223 A N -0.500 122.087 122.820 -0.388 0.000 1.877 223 A HA -0.285 3.705 4.320 -0.550 0.000 0.216 223 A C 2.460 179.604 177.584 -0.735 0.000 1.186 223 A CA 2.051 53.803 52.037 -0.476 0.000 0.620 223 A CB -0.675 18.252 19.000 -0.121 0.000 0.822 223 A HN 0.518 nan 8.150 nan 0.000 0.443 224 K N -0.321 119.515 120.400 -0.939 0.000 2.032 224 K HA -0.150 3.840 4.320 -0.550 0.000 0.209 224 K C 2.137 178.406 176.600 -0.552 0.000 1.048 224 K CA 1.492 57.182 56.287 -0.995 0.000 0.927 224 K CB -0.371 31.778 32.500 -0.585 0.000 0.712 224 K HN 0.364 nan 8.250 nan 0.000 0.441 225 A N 0.814 123.350 122.820 -0.474 0.000 1.902 225 A HA -0.075 3.915 4.320 -0.550 0.000 0.217 225 A C 2.312 179.429 177.584 -0.778 0.000 1.181 225 A CA 1.821 53.529 52.037 -0.550 0.000 0.623 225 A CB -0.782 17.925 19.000 -0.488 0.000 0.818 225 A HN 0.510 nan 8.150 nan 0.000 0.443 226 A N -0.713 121.697 122.820 -0.683 0.000 1.898 226 A HA 0.011 4.001 4.320 -0.550 0.000 0.216 226 A C 2.227 179.574 177.584 -0.395 0.000 1.181 226 A CA 1.677 53.396 52.037 -0.531 0.000 0.620 226 A CB -0.914 17.878 19.000 -0.346 0.000 0.819 226 A HN 0.366 nan 8.150 nan 0.000 0.442 227 V N 0.103 119.793 119.914 -0.372 0.000 2.343 227 V HA -0.271 3.519 4.120 -0.550 0.000 0.247 227 V C 2.493 178.467 176.094 -0.199 0.000 1.051 227 V CA 2.404 64.554 62.300 -0.250 0.000 1.036 227 V CB -0.552 31.201 31.823 -0.117 0.000 0.654 227 V HN 0.559 nan 8.190 nan 0.000 0.451 228 K N -0.395 119.865 120.400 -0.232 0.000 2.057 228 K HA -0.217 3.773 4.320 -0.550 0.000 0.206 228 K C 2.166 178.659 176.600 -0.179 0.000 1.050 228 K CA 1.580 57.764 56.287 -0.171 0.000 0.935 228 K CB -0.129 32.267 32.500 -0.173 0.000 0.715 228 K HN 0.414 nan 8.250 nan 0.000 0.439 229 E N 1.615 121.656 120.200 -0.265 0.000 2.077 229 E HA -0.177 3.842 4.350 -0.550 0.000 0.193 229 E C 1.862 178.375 176.600 -0.145 0.000 0.989 229 E CA 0.890 57.170 56.400 -0.201 0.000 0.800 229 E CB -0.214 29.331 29.700 -0.258 0.000 0.746 229 E HN 0.225 nan 8.360 nan 0.000 0.452 230 L N -0.205 120.909 121.223 -0.182 0.000 2.042 230 L HA -0.158 3.852 4.340 -0.550 0.000 0.210 230 L C 2.233 179.038 176.870 -0.109 0.000 1.076 230 L CA 1.754 56.490 54.840 -0.173 0.000 0.749 230 L CB -0.398 41.465 42.059 -0.327 0.000 0.893 230 L HN 0.285 nan 8.230 nan 0.000 0.432 231 A N -0.862 121.908 122.820 -0.084 0.000 2.067 231 A HA -0.177 3.813 4.320 -0.550 0.000 0.219 231 A C 2.272 179.836 177.584 -0.035 0.000 1.158 231 A CA 1.630 53.654 52.037 -0.022 0.000 0.661 231 A CB -1.044 17.956 19.000 -0.000 0.000 0.801 231 A HN 0.647 nan 8.150 nan 0.000 0.452 232 T N -1.973 112.541 114.554 -0.066 0.000 2.881 232 T HA -0.081 3.939 4.350 -0.550 0.000 0.270 232 T C 1.767 176.403 174.700 -0.107 0.000 1.068 232 T CA 1.322 63.381 62.100 -0.067 0.000 1.131 232 T CB -0.366 68.463 68.868 -0.064 0.000 0.871 232 T HN 0.341 nan 8.240 nan 0.000 0.479 233 L N -1.394 119.724 121.223 -0.174 0.000 2.034 233 L HA 0.137 4.147 4.340 -0.550 0.000 0.203 233 L C 1.528 178.108 176.870 -0.483 0.000 1.074 233 L CA 1.368 55.969 54.840 -0.399 0.000 0.748 233 L CB 0.103 41.839 42.059 -0.538 0.000 0.905 233 L HN 0.239 nan 8.230 nan 0.000 0.439 234 Y N -1.151 119.160 120.300 0.019 0.000 2.563 234 Y HA 0.367 4.586 4.550 -0.551 0.000 0.250 234 Y C 1.251 177.167 175.900 0.027 0.000 1.126 234 Y CA 0.026 58.140 58.100 0.024 0.000 1.231 234 Y CB 0.663 39.139 38.460 0.027 0.000 1.288 234 Y HN 0.269 nan 8.280 nan 0.000 0.537 235 G N 0.543 109.416 108.800 0.122 0.000 2.148 235 G HA2 -0.295 3.335 3.960 -0.550 0.000 0.254 235 G HA3 -0.295 3.335 3.960 -0.550 0.000 0.254 235 G C 0.234 175.200 174.900 0.110 0.000 0.981 235 G CA 0.407 45.562 45.100 0.092 0.000 0.670 235 G HN 0.238 nan 8.290 nan 0.000 0.528 236 T N 1.454 116.098 114.554 0.150 0.000 2.867 236 T HA 0.350 4.370 4.350 -0.550 0.000 0.297 236 T C 0.616 175.437 174.700 0.202 0.000 0.989 236 T CA 0.506 62.713 62.100 0.179 0.000 1.159 236 T CB 0.780 69.792 68.868 0.241 0.000 0.928 236 T HN 0.388 nan 8.240 nan 0.000 0.538 237 K N 3.091 123.597 120.400 0.178 0.000 2.234 237 K HA 0.346 4.335 4.320 -0.550 0.000 0.277 237 K C -0.964 175.775 176.600 0.232 0.000 1.038 237 K CA -0.497 55.895 56.287 0.174 0.000 0.888 237 K CB 0.761 33.314 32.500 0.088 0.000 1.091 237 K HN 0.479 nan 8.250 nan 0.000 0.467 238 Y N 0.758 121.080 120.300 0.037 0.000 2.420 238 Y HA 0.210 4.429 4.550 -0.552 0.000 0.334 238 Y C 0.955 176.895 175.900 0.066 0.000 1.094 238 Y CA -0.727 57.398 58.100 0.042 0.000 1.126 238 Y CB 1.826 40.307 38.460 0.035 0.000 1.217 238 Y HN 0.617 nan 8.280 nan 0.000 0.462 239 T N -0.258 114.370 114.554 0.123 0.000 2.937 239 T HA 0.776 4.796 4.350 -0.550 0.000 0.283 239 T C -1.245 173.547 174.700 0.153 0.000 1.012 239 T CA -0.593 61.544 62.100 0.063 0.000 0.997 239 T CB 1.665 70.485 68.868 -0.080 0.000 1.136 239 T HN 0.567 nan 8.240 nan 0.000 0.551 240 Y N -2.638 117.661 120.300 -0.002 0.000 2.624 240 Y HA 0.792 5.012 4.550 -0.551 0.000 0.334 240 Y C -0.303 175.589 175.900 -0.012 0.000 1.155 240 Y CA -0.784 57.319 58.100 0.005 0.000 1.046 240 Y CB 1.060 39.544 38.460 0.041 0.000 1.316 240 Y HN 1.261 nan 8.280 nan 0.000 0.457 241 G N 0.252 109.091 108.800 0.065 0.000 2.359 241 G HA2 0.390 4.020 3.960 -0.550 0.000 0.293 241 G HA3 0.390 4.020 3.960 -0.550 0.000 0.293 241 G C -3.602 170.827 174.900 -0.785 0.000 1.300 241 G CA -1.177 43.811 45.100 -0.186 0.000 0.888 241 G HN 0.504 nan 8.290 nan 0.000 0.541 242 P HA 0.251 nan 4.420 nan 0.000 0.271 242 P C 1.264 178.299 177.300 -0.442 0.000 1.216 242 P CA 0.670 63.269 63.100 -0.834 0.000 0.776 242 P CB 0.921 32.366 31.700 -0.426 0.000 0.881 243 G N 2.750 111.332 108.800 -0.363 0.000 2.476 243 G HA2 -0.310 3.320 3.960 -0.550 0.000 0.218 243 G HA3 -0.310 3.320 3.960 -0.550 0.000 0.218 243 G C 1.297 176.094 174.900 -0.172 0.000 1.164 243 G CA 0.863 45.830 45.100 -0.222 0.000 0.768 243 G HN 0.601 nan 8.290 nan 0.000 0.560 244 A N 0.342 123.060 122.820 -0.171 0.000 2.258 244 A HA 0.265 4.255 4.320 -0.550 0.000 0.206 244 A C 2.213 179.763 177.584 -0.057 0.000 1.222 244 A CA 1.921 53.870 52.037 -0.148 0.000 0.822 244 A CB -0.603 18.262 19.000 -0.225 0.000 0.804 244 A HN 0.542 nan 8.150 nan 0.000 0.483 245 T N -6.138 108.361 114.554 -0.093 0.000 3.054 245 T HA 0.098 4.118 4.350 -0.550 0.000 0.255 245 T C 1.202 175.855 174.700 -0.079 0.000 1.035 245 T CA 1.063 63.120 62.100 -0.071 0.000 0.941 245 T CB 0.147 68.953 68.868 -0.103 0.000 1.026 245 T HN 0.152 nan 8.240 nan 0.000 0.533 246 T N 2.006 116.506 114.554 -0.091 0.000 2.978 246 T HA 0.454 4.474 4.350 -0.550 0.000 0.248 246 T C 0.568 175.236 174.700 -0.053 0.000 1.018 246 T CA 0.024 62.073 62.100 -0.084 0.000 1.026 246 T CB 0.059 68.862 68.868 -0.109 0.000 1.032 246 T HN 0.691 nan 8.240 nan 0.000 0.485 247 I N -2.475 118.070 120.570 -0.042 0.000 3.174 247 I HA 0.643 4.483 4.170 -0.550 0.000 0.313 247 I C -0.791 175.346 176.117 0.035 0.000 1.155 247 I CA -1.921 59.381 61.300 0.004 0.000 0.977 247 I CB 1.454 39.450 38.000 -0.005 0.000 1.248 247 I HN -0.105 nan 8.210 nan 0.000 0.453 248 Y N 3.352 123.638 120.300 -0.024 0.000 2.610 248 Y HA 0.261 4.481 4.550 -0.551 0.000 0.332 248 Y C -2.082 173.768 175.900 -0.083 0.000 1.201 248 Y CA -0.762 57.327 58.100 -0.018 0.000 1.465 248 Y CB 0.486 38.943 38.460 -0.006 0.000 1.283 248 Y HN 0.378 nan 8.280 nan 0.000 0.563 249 P HA -0.008 nan 4.420 nan 0.000 0.261 249 P C -1.548 175.728 177.300 -0.040 0.000 1.158 249 P CA 0.872 63.753 63.100 -0.365 0.000 0.758 249 P CB 0.294 31.576 31.700 -0.697 0.000 0.763 250 A N 2.836 125.649 122.820 -0.012 0.000 2.381 250 A HA 0.713 4.703 4.320 -0.550 0.000 0.299 250 A C -0.398 177.241 177.584 0.093 0.000 1.049 250 A CA -0.490 51.577 52.037 0.051 0.000 0.715 250 A CB 1.431 20.461 19.000 0.049 0.000 1.222 250 A HN 0.516 nan 8.150 nan 0.000 0.428 251 A N 0.939 123.808 122.820 0.082 0.000 2.264 251 A HA 0.754 4.744 4.320 -0.550 0.000 0.304 251 A C 1.269 178.933 177.584 0.132 0.000 1.100 251 A CA 0.223 52.329 52.037 0.114 0.000 0.839 251 A CB 0.243 19.244 19.000 0.003 0.000 1.121 251 A HN 2.745 nan 8.150 nan 0.000 0.496 252 G N -0.493 108.427 108.800 0.200 0.000 2.141 252 G HA2 0.047 3.677 3.960 -0.550 0.000 0.242 252 G HA3 0.047 3.677 3.960 -0.550 0.000 0.242 252 G C 0.773 175.900 174.900 0.379 0.000 0.982 252 G CA 0.500 45.795 45.100 0.325 0.000 0.662 252 G HN 1.857 nan 8.290 nan 0.000 0.527 253 G N 0.148 109.127 108.800 0.298 0.000 2.483 253 G HA2 0.552 4.182 3.960 -0.550 0.000 0.248 253 G HA3 0.552 4.182 3.960 -0.550 0.000 0.248 253 G C 1.225 176.188 174.900 0.105 0.000 1.248 253 G CA 0.915 46.145 45.100 0.217 0.000 0.838 253 G HN 1.297 nan 8.290 nan 0.000 0.566 254 S N 0.809 116.401 115.700 -0.180 0.000 2.402 254 S HA -0.159 3.981 4.470 -0.550 0.000 0.229 254 S C 1.763 176.244 174.600 -0.199 0.000 1.021 254 S CA 1.582 59.420 58.200 -0.602 0.000 0.974 254 S CB -0.181 62.534 63.200 -0.808 0.000 0.800 254 S HN 0.694 nan 8.310 nan 0.000 0.484 255 D N 2.055 122.485 120.400 0.051 0.000 2.117 255 D HA -0.156 4.154 4.640 -0.550 0.000 0.198 255 D C 1.227 177.582 176.300 0.092 0.000 0.982 255 D CA 1.441 55.540 54.000 0.166 0.000 0.828 255 D CB -0.949 39.960 40.800 0.182 0.000 0.967 255 D HN 0.276 nan 8.370 nan 0.000 0.464 256 D N -0.116 120.368 120.400 0.140 0.000 2.097 256 D HA -0.128 4.182 4.640 -0.550 0.000 0.195 256 D C 1.699 178.198 176.300 0.331 0.000 0.989 256 D CA 0.816 54.976 54.000 0.267 0.000 0.827 256 D CB -0.750 40.356 40.800 0.511 0.000 0.966 256 D HN 0.399 nan 8.370 nan 0.000 0.456 257 W N 1.965 123.326 121.300 0.103 0.000 2.335 257 W HA -0.175 4.155 4.660 -0.550 0.000 0.311 257 W C 2.394 178.899 176.519 -0.023 0.000 1.213 257 W CA 2.528 59.911 57.345 0.063 0.000 1.274 257 W CB -0.457 29.031 29.460 0.046 0.000 1.148 257 W HN -0.032 nan 8.180 nan 0.000 0.498 258 A N -0.661 122.029 122.820 -0.217 0.000 1.908 258 A HA -0.277 3.713 4.320 -0.550 0.000 0.218 258 A C 1.910 179.287 177.584 -0.345 0.000 1.181 258 A CA 1.806 53.545 52.037 -0.495 0.000 0.627 258 A CB -1.670 17.014 19.000 -0.526 0.000 0.818 258 A HN 0.591 nan 8.150 nan 0.000 0.445 259 Y N 0.941 121.093 120.300 -0.248 0.000 2.145 259 Y HA -0.211 4.008 4.550 -0.551 0.000 0.286 259 Y C 1.628 177.415 175.900 -0.188 0.000 1.145 259 Y CA 2.129 60.102 58.100 -0.212 0.000 1.148 259 Y CB -0.111 38.206 38.460 -0.238 0.000 0.981 259 Y HN 0.329 nan 8.280 nan 0.000 0.507 260 D N -0.420 119.953 120.400 -0.045 0.000 2.348 260 D HA -0.120 4.190 4.640 -0.550 0.000 0.216 260 D C 1.668 177.794 176.300 -0.290 0.000 0.970 260 D CA 0.662 54.621 54.000 -0.068 0.000 0.889 260 D CB -0.078 40.799 40.800 0.129 0.000 0.912 260 D HN 0.472 nan 8.370 nan 0.000 0.524 261 Q N -0.652 118.852 119.800 -0.494 0.000 2.432 261 Q HA 0.107 4.117 4.340 -0.550 0.000 0.205 261 Q C 1.378 177.164 176.000 -0.358 0.000 0.945 261 Q CA 0.748 56.251 55.803 -0.500 0.000 0.924 261 Q CB 0.748 29.035 28.738 -0.752 0.000 1.016 261 Q HN 0.370 nan 8.270 nan 0.000 0.503 262 G N 0.791 109.355 108.800 -0.393 0.000 2.184 262 G HA2 -0.211 3.419 3.960 -0.550 0.000 0.206 262 G HA3 -0.211 3.419 3.960 -0.550 0.000 0.206 262 G C 0.137 174.825 174.900 -0.353 0.000 0.995 262 G CA -0.330 44.552 45.100 -0.363 0.000 0.651 262 G HN 0.296 nan 8.290 nan 0.000 0.511 263 I N 1.768 122.134 120.570 -0.340 0.000 2.329 263 I HA 0.183 4.023 4.170 -0.550 0.000 0.295 263 I C 1.552 177.508 176.117 -0.267 0.000 1.109 263 I CA -0.534 60.645 61.300 -0.201 0.000 1.297 263 I CB 0.964 38.922 38.000 -0.070 0.000 1.433 263 I HN -0.130 nan 8.210 nan 0.000 0.509 264 K N 4.691 124.879 120.400 -0.353 0.000 2.288 264 K HA -0.031 3.959 4.320 -0.550 0.000 0.201 264 K C -0.337 175.964 176.600 -0.498 0.000 1.048 264 K CA 0.993 56.969 56.287 -0.519 0.000 0.956 264 K CB -0.101 31.990 32.500 -0.682 0.000 0.746 264 K HN 0.412 nan 8.250 nan 0.000 0.461 265 Y N -0.145 120.212 120.300 0.094 0.000 2.478 265 Y HA 0.306 4.526 4.550 -0.551 0.000 0.329 265 Y C -0.061 175.870 175.900 0.053 0.000 0.967 265 Y CA -0.854 57.289 58.100 0.072 0.000 1.255 265 Y CB 1.586 40.201 38.460 0.259 0.000 1.103 265 Y HN -0.284 nan 8.280 nan 0.000 0.497 266 S N 4.573 120.183 115.700 -0.149 0.000 2.672 266 S HA 0.805 4.945 4.470 -0.550 0.000 0.291 266 S C -1.535 172.869 174.600 -0.327 0.000 1.145 266 S CA -0.415 57.793 58.200 0.014 0.000 1.013 266 S CB 0.166 63.452 63.200 0.144 0.000 1.017 266 S HN 0.361 nan 8.310 nan 0.000 0.487 267 F N 1.819 121.927 119.950 0.262 0.000 2.569 267 F HA 0.437 4.633 4.527 -0.552 0.000 0.312 267 F C 0.394 176.302 175.800 0.179 0.000 1.109 267 F CA -0.582 57.522 58.000 0.174 0.000 0.919 267 F CB 2.437 41.535 39.000 0.163 0.000 1.211 267 F HN 0.304 nan 8.300 nan 0.000 0.446 268 T N 3.523 118.233 114.554 0.260 0.000 2.767 268 T HA 0.501 4.521 4.350 -0.550 0.000 0.284 268 T C -0.904 173.889 174.700 0.155 0.000 0.973 268 T CA -0.258 61.967 62.100 0.208 0.000 0.996 268 T CB 0.188 69.072 68.868 0.026 0.000 0.927 268 T HN 0.151 nan 8.240 nan 0.000 0.456 269 F N 2.668 122.716 119.950 0.163 0.000 2.415 269 F HA 0.348 4.547 4.527 -0.547 0.000 0.348 269 F C 0.854 176.761 175.800 0.179 0.000 1.119 269 F CA -1.029 57.065 58.000 0.156 0.000 1.069 269 F CB 1.215 40.261 39.000 0.077 0.000 1.124 269 F HN 0.371 nan 8.300 nan 0.000 0.472 270 E N 5.487 125.850 120.200 0.272 0.000 2.113 270 E HA 0.364 4.384 4.350 -0.550 0.000 0.273 270 E C -0.135 176.571 176.600 0.177 0.000 0.924 270 E CA -0.271 56.248 56.400 0.199 0.000 0.764 270 E CB 1.943 31.668 29.700 0.042 0.000 1.104 270 E HN 0.553 nan 8.360 nan 0.000 0.406 271 L N 1.552 122.913 121.223 0.230 0.000 2.855 271 L HA 0.403 4.413 4.340 -0.550 0.000 0.204 271 L C 1.258 178.210 176.870 0.137 0.000 1.206 271 L CA -0.903 54.080 54.840 0.238 0.000 0.942 271 L CB 0.125 42.313 42.059 0.217 0.000 1.832 271 L HN 0.269 nan 8.230 nan 0.000 0.522 272 R N 0.379 120.976 120.500 0.161 0.000 2.784 272 R HA 0.026 4.036 4.340 -0.550 0.000 0.266 272 R C -0.745 175.633 176.300 0.130 0.000 1.044 272 R CA -0.265 55.901 56.100 0.111 0.000 1.151 272 R CB 0.233 30.605 30.300 0.120 0.000 1.037 272 R HN 0.611 nan 8.270 nan 0.000 0.478 273 D N 0.236 120.665 120.400 0.048 0.000 2.494 273 D HA 0.113 4.423 4.640 -0.550 0.000 0.256 273 D C -0.017 176.291 176.300 0.013 0.000 1.197 273 D CA -0.394 53.606 54.000 0.001 0.000 1.096 273 D CB 0.313 41.090 40.800 -0.038 0.000 1.191 273 D HN 0.251 nan 8.370 nan 0.000 0.608 274 K N -1.401 118.972 120.400 -0.044 0.000 2.440 274 K HA 0.436 4.426 4.320 -0.550 0.000 0.206 274 K C 0.351 176.937 176.600 -0.023 0.000 1.025 274 K CA 0.216 56.505 56.287 0.003 0.000 1.135 274 K CB 1.097 33.574 32.500 -0.040 0.000 0.856 274 K HN 0.637 nan 8.250 nan 0.000 0.502 275 G N 1.541 110.198 108.800 -0.238 0.000 2.367 275 G HA2 -0.240 3.390 3.960 -0.550 0.000 0.181 275 G HA3 -0.240 3.390 3.960 -0.550 0.000 0.181 275 G C 0.841 175.506 174.900 -0.391 0.000 1.000 275 G CA 0.083 44.963 45.100 -0.366 0.000 0.693 275 G HN 0.253 nan 8.290 nan 0.000 0.480 276 R N -0.283 119.979 120.500 -0.397 0.000 2.094 276 R HA -0.046 3.963 4.340 -0.550 0.000 0.239 276 R C 1.943 177.824 176.300 -0.698 0.000 1.137 276 R CA 2.476 58.235 56.100 -0.568 0.000 0.943 276 R CB -0.273 29.605 30.300 -0.703 0.000 0.850 276 R HN 0.545 nan 8.270 nan 0.000 0.433 277 Y N -1.142 119.012 120.300 -0.243 0.000 2.430 277 Y HA 0.306 4.527 4.550 -0.549 0.000 0.248 277 Y C 1.464 177.127 175.900 -0.395 0.000 1.108 277 Y CA -0.235 57.721 58.100 -0.239 0.000 1.264 277 Y CB 0.914 39.286 38.460 -0.147 0.000 1.172 277 Y HN 0.468 nan 8.280 nan 0.000 0.520 278 G N 1.510 109.933 108.800 -0.627 0.000 2.622 278 G HA2 -0.405 3.225 3.960 -0.550 0.000 0.307 278 G HA3 -0.405 3.225 3.960 -0.550 0.000 0.307 278 G C 0.587 175.058 174.900 -0.715 0.000 1.226 278 G CA 0.851 45.103 45.100 -1.414 0.000 0.997 278 G HN 0.225 nan 8.290 nan 0.000 0.551 279 F N 0.710 120.564 119.950 -0.160 0.000 2.365 279 F HA 0.195 4.392 4.527 -0.550 0.000 0.300 279 F C 2.138 177.866 175.800 -0.121 0.000 1.090 279 F CA 0.881 58.879 58.000 -0.004 0.000 1.408 279 F CB -0.055 38.955 39.000 0.016 0.000 1.060 279 F HN 0.151 nan 8.300 nan 0.000 0.534 280 I N 1.836 122.404 120.570 -0.003 0.000 3.184 280 I HA 0.109 3.949 4.170 -0.550 0.000 0.311 280 I C -0.058 176.034 176.117 -0.042 0.000 1.243 280 I CA -0.555 60.684 61.300 -0.101 0.000 1.393 280 I CB -1.419 36.510 38.000 -0.118 0.000 1.471 280 I HN -0.056 nan 8.210 nan 0.000 0.540 281 L N 6.322 127.574 121.223 0.048 0.000 2.410 281 L HA 0.342 4.352 4.340 -0.550 0.000 0.273 281 L C -1.906 175.057 176.870 0.155 0.000 1.144 281 L CA -0.954 53.957 54.840 0.118 0.000 0.863 281 L CB 0.249 42.437 42.059 0.215 0.000 1.140 281 L HN 0.104 nan 8.230 nan 0.000 0.463 282 P HA 0.072 nan 4.420 nan 0.000 0.274 282 P C -0.070 177.280 177.300 0.082 0.000 1.231 282 P CA -0.225 62.878 63.100 0.005 0.000 0.790 282 P CB 0.655 32.235 31.700 -0.200 0.000 0.951 283 E N 0.688 120.920 120.200 0.053 0.000 2.171 283 E HA -0.178 3.842 4.350 -0.550 0.000 0.197 283 E C 1.851 178.389 176.600 -0.104 0.000 0.997 283 E CA 1.856 58.163 56.400 -0.154 0.000 0.810 283 E CB -0.291 29.327 29.700 -0.136 0.000 0.738 283 E HN 0.547 nan 8.360 nan 0.000 0.467 284 S N 0.471 116.137 115.700 -0.057 0.000 2.469 284 S HA -0.176 3.964 4.470 -0.550 0.000 0.238 284 S C 1.674 176.243 174.600 -0.053 0.000 0.998 284 S CA 0.851 59.022 58.200 -0.048 0.000 0.957 284 S CB -0.033 63.141 63.200 -0.043 0.000 0.764 284 S HN 0.259 nan 8.310 nan 0.000 0.514 285 Q N -0.152 119.623 119.800 -0.043 0.000 2.282 285 Q HA 0.364 4.373 4.340 -0.550 0.000 0.206 285 Q C 1.571 177.539 176.000 -0.053 0.000 0.878 285 Q CA -0.079 55.700 55.803 -0.039 0.000 0.944 285 Q CB -0.083 28.662 28.738 0.012 0.000 1.100 285 Q HN 0.596 nan 8.270 nan 0.000 0.509 286 I N 0.967 121.490 120.570 -0.078 0.000 2.163 286 I HA -0.369 3.471 4.170 -0.550 0.000 0.243 286 I C 2.640 178.608 176.117 -0.248 0.000 1.085 286 I CA 1.572 62.806 61.300 -0.111 0.000 1.347 286 I CB -0.201 37.709 38.000 -0.151 0.000 1.044 286 I HN 0.308 nan 8.210 nan 0.000 0.408 287 Q N 1.093 120.755 119.800 -0.230 0.000 2.030 287 Q HA -0.250 3.760 4.340 -0.550 0.000 0.204 287 Q C 2.326 178.131 176.000 -0.324 0.000 0.986 287 Q CA 2.236 57.814 55.803 -0.375 0.000 0.843 287 Q CB -0.180 28.549 28.738 -0.014 0.000 0.904 287 Q HN 0.528 nan 8.270 nan 0.000 0.420 288 A N -0.029 122.691 122.820 -0.168 0.000 1.933 288 A HA -0.168 3.822 4.320 -0.550 0.000 0.218 288 A C 2.239 179.817 177.584 -0.009 0.000 1.175 288 A CA 1.902 53.878 52.037 -0.102 0.000 0.628 288 A CB -1.014 17.735 19.000 -0.417 0.000 0.814 288 A HN 0.540 nan 8.150 nan 0.000 0.444 289 T N -0.578 113.933 114.554 -0.071 0.000 2.684 289 T HA -0.206 3.814 4.350 -0.550 0.000 0.267 289 T C 1.935 176.596 174.700 -0.065 0.000 1.036 289 T CA 1.714 63.809 62.100 -0.009 0.000 1.148 289 T CB -0.713 68.175 68.868 0.033 0.000 0.863 289 T HN 0.591 nan 8.240 nan 0.000 0.436 290 C N 1.328 120.478 119.300 -0.249 0.000 2.446 290 C HA -0.016 4.114 4.460 -0.550 0.000 0.277 290 C C 2.763 177.623 174.990 -0.216 0.000 1.275 290 C CA 0.271 59.100 59.018 -0.315 0.000 1.727 290 C CB -1.052 25.966 27.740 -1.204 0.000 2.010 290 C HN 0.625 nan 8.230 nan 0.000 0.486 291 E N 1.064 121.123 120.200 -0.234 0.000 2.038 291 E HA -0.256 3.764 4.350 -0.550 0.000 0.195 291 E C 2.250 178.910 176.600 0.099 0.000 1.000 291 E CA 1.779 58.229 56.400 0.083 0.000 0.803 291 E CB -0.299 29.515 29.700 0.189 0.000 0.750 291 E HN 0.810 nan 8.360 nan 0.000 0.448 292 E N 0.321 120.574 120.200 0.088 0.000 2.106 292 E HA -0.141 3.879 4.350 -0.550 0.000 0.192 292 E C 1.908 178.495 176.600 -0.021 0.000 0.984 292 E CA 1.489 57.908 56.400 0.031 0.000 0.806 292 E CB -0.301 29.455 29.700 0.093 0.000 0.750 292 E HN 0.027 nan 8.360 nan 0.000 0.458 293 T N 1.239 115.766 114.554 -0.045 0.000 2.788 293 T HA -0.104 3.916 4.350 -0.550 0.000 0.268 293 T C 1.824 176.518 174.700 -0.010 0.000 1.044 293 T CA 1.428 63.416 62.100 -0.186 0.000 1.139 293 T CB -0.107 68.427 68.868 -0.557 0.000 0.867 293 T HN 0.129 nan 8.240 nan 0.000 0.454 294 M N 0.892 120.644 119.600 0.253 0.000 2.106 294 M HA -0.033 4.117 4.480 -0.550 0.000 0.259 294 M C 2.235 178.662 176.300 0.212 0.000 1.068 294 M CA 1.389 56.905 55.300 0.360 0.000 1.100 294 M CB -1.329 31.490 32.600 0.366 0.000 1.351 294 M HN 0.298 nan 8.290 nan 0.000 0.404 295 L N -0.737 120.557 121.223 0.119 0.000 2.046 295 L HA -0.180 3.830 4.340 -0.550 0.000 0.208 295 L C 2.672 179.597 176.870 0.092 0.000 1.077 295 L CA 1.235 56.128 54.840 0.088 0.000 0.747 295 L CB -0.956 41.114 42.059 0.019 0.000 0.896 295 L HN 0.270 nan 8.230 nan 0.000 0.432 296 A N 0.111 122.948 122.820 0.028 0.000 1.898 296 A HA -0.138 3.852 4.320 -0.550 0.000 0.216 296 A C 2.165 179.811 177.584 0.103 0.000 1.181 296 A CA 1.139 53.195 52.037 0.031 0.000 0.620 296 A CB -0.383 18.619 19.000 0.003 0.000 0.819 296 A HN 0.252 nan 8.150 nan 0.000 0.442 297 I N 0.077 120.680 120.570 0.055 0.000 2.252 297 I HA -0.194 3.646 4.170 -0.550 0.000 0.245 297 I C 2.177 178.401 176.117 0.178 0.000 1.102 297 I CA 1.551 62.886 61.300 0.058 0.000 1.385 297 I CB -1.199 36.862 38.000 0.103 0.000 1.064 297 I HN 0.363 nan 8.210 nan 0.000 0.414 298 K N -0.293 120.262 120.400 0.258 0.000 2.097 298 K HA -0.215 3.774 4.320 -0.550 0.000 0.205 298 K C 2.223 178.974 176.600 0.251 0.000 1.050 298 K CA 1.225 57.718 56.287 0.344 0.000 0.938 298 K CB -0.341 32.410 32.500 0.418 0.000 0.718 298 K HN 0.199 nan 8.250 nan 0.000 0.442 299 Y N 1.444 121.801 120.300 0.095 0.000 2.145 299 Y HA -0.265 3.954 4.550 -0.551 0.000 0.286 299 Y C 2.029 177.950 175.900 0.034 0.000 1.145 299 Y CA 1.200 59.329 58.100 0.049 0.000 1.148 299 Y CB -0.206 38.247 38.460 -0.011 0.000 0.981 299 Y HN -0.252 nan 8.280 nan 0.000 0.507 300 V N -0.532 119.499 119.914 0.196 0.000 2.343 300 V HA -0.335 3.455 4.120 -0.550 0.000 0.247 300 V C 2.235 178.335 176.094 0.010 0.000 1.051 300 V CA 2.389 64.736 62.300 0.079 0.000 1.036 300 V CB -1.084 30.778 31.823 0.066 0.000 0.654 300 V HN 0.487 nan 8.190 nan 0.000 0.451 301 T N -0.270 114.259 114.554 -0.041 0.000 2.708 301 T HA -0.234 3.786 4.350 -0.550 0.000 0.266 301 T C 1.876 176.372 174.700 -0.340 0.000 1.037 301 T CA 1.885 63.845 62.100 -0.233 0.000 1.146 301 T CB -0.506 68.097 68.868 -0.441 0.000 0.865 301 T HN 0.557 nan 8.240 nan 0.000 0.435 302 N N -0.371 118.174 118.700 -0.257 0.000 2.149 302 N HA -0.158 4.251 4.740 -0.550 0.000 0.188 302 N C 1.867 177.344 175.510 -0.053 0.000 1.019 302 N CA 1.098 54.142 53.050 -0.011 0.000 0.857 302 N CB -0.162 38.399 38.487 0.123 0.000 0.997 302 N HN 0.452 nan 8.380 nan 0.000 0.426 303 Y N 1.595 121.757 120.300 -0.230 0.000 2.114 303 Y HA -0.201 4.019 4.550 -0.551 0.000 0.284 303 Y C 2.328 178.177 175.900 -0.084 0.000 1.143 303 Y CA 1.427 59.428 58.100 -0.166 0.000 1.135 303 Y CB -0.445 37.845 38.460 -0.284 0.000 0.980 303 Y HN -0.153 nan 8.280 nan 0.000 0.499 304 V N 0.313 120.217 119.914 -0.016 0.000 2.287 304 V HA -0.324 3.466 4.120 -0.550 0.000 0.248 304 V C 2.379 178.442 176.094 -0.051 0.000 1.053 304 V CA 1.864 64.104 62.300 -0.099 0.000 1.027 304 V CB -1.036 30.752 31.823 -0.059 0.000 0.646 304 V HN 0.509 nan 8.190 nan 0.000 0.447 305 L N 1.474 122.657 121.223 -0.067 0.000 2.079 305 L HA -0.089 3.921 4.340 -0.550 0.000 0.210 305 L C 2.111 178.948 176.870 -0.055 0.000 1.081 305 L CA 2.455 57.271 54.840 -0.041 0.000 0.752 305 L CB -1.096 40.964 42.059 0.000 0.000 0.896 305 L HN 0.297 nan 8.230 nan 0.000 0.433 306 G N -3.195 105.542 108.800 -0.106 0.000 2.985 306 G HA2 -0.093 3.537 3.960 -0.550 0.000 0.209 306 G HA3 -0.093 3.537 3.960 -0.550 0.000 0.209 306 G C 0.164 174.787 174.900 -0.462 0.000 1.165 306 G CA 0.193 45.152 45.100 -0.236 0.000 0.776 306 G HN 0.603 nan 8.290 nan 0.000 0.541 307 H N -0.544 118.381 119.070 -0.242 0.000 2.549 307 H HA 0.402 4.627 4.556 -0.551 0.000 0.253 307 H C 0.690 176.023 175.328 0.008 0.000 1.170 307 H CA -0.606 55.344 56.048 -0.163 0.000 0.943 307 H CB 0.290 29.873 29.762 -0.297 0.000 1.849 307 H HN 0.104 nan 8.280 nan 0.000 0.603 308 L N 0.000 121.251 121.223 0.047 0.000 2.949 308 L HA 0.000 4.010 4.340 -0.550 0.000 0.249 308 L CA 0.000 54.881 54.840 0.069 0.000 0.813 308 L CB 0.000 42.077 42.059 0.030 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502