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 3fzh_1_A DATA FIRST_RESID 5 DATA SEQUENCE PAVGIDLGTT YSCVGVFQHG KVEIIANDQG NRTTPSYVAF TDTERLIGDA DATA SEQUENCE AKNQVAMNPT NTVFDAKRLI GRRFDDAVVQ SDMKHWPFMV VNDAGRPKVQ DATA SEQUENCE VEYKGETKSF YPEEVSSMVL TKMKEIAEAY LGKTVTNAVV TVPAYFNDSQ DATA SEQUENCE RQATKDAGTI AGLNVLRIIN EPTAAAIAYG LDKKVGAERN VLIFDLGGGT DATA SEQUENCE FDVSILTIED GIFEVKSTAG DTHLGGEDFD NRMVNHFIAE FKRKHKKDIS DATA SEQUENCE ENKRAVRRLR TACERAKRTL SSSTQASIEI DSLYEGIDFY TSITRARFEE DATA SEQUENCE LNADLFRGTL DPVEKALRDA KLDKSQIHDI VLVGGSTRIP KIQKLLQDFF DATA SEQUENCE NGKELNKSIN PDEAVAYGAA VQAAILS 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.303 177.300 0.005 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 6 A N 1.223 124.049 122.820 0.011 0.000 2.355 6 A HA 0.838 5.255 4.320 0.162 0.000 0.324 6 A C -0.035 177.555 177.584 0.011 0.000 1.117 6 A CA -0.493 51.549 52.037 0.008 0.000 0.785 6 A CB 1.658 20.661 19.000 0.005 0.000 1.254 6 A HN 0.802 nan 8.150 nan 0.000 0.453 7 V N -0.563 119.353 119.914 0.004 0.000 2.919 7 V HA 0.964 5.182 4.120 0.162 0.000 0.316 7 V C 0.309 176.398 176.094 -0.009 0.000 1.077 7 V CA -0.226 62.074 62.300 0.001 0.000 0.977 7 V CB 1.499 33.324 31.823 0.003 0.000 1.039 7 V HN 1.341 nan 8.190 nan 0.000 0.441 8 G N 2.108 110.899 108.800 -0.015 0.000 2.372 8 G HA2 0.723 4.780 3.960 0.162 0.000 0.323 8 G HA3 0.723 4.780 3.960 0.162 0.000 0.323 8 G C -0.994 173.896 174.900 -0.017 0.000 1.152 8 G CA -0.718 44.370 45.100 -0.020 0.000 0.906 8 G HN 0.801 nan 8.290 nan 0.000 0.460 9 I N 1.795 122.355 120.570 -0.017 0.000 2.439 9 I HA 0.176 4.444 4.170 0.162 0.000 0.285 9 I C -1.030 175.077 176.117 -0.016 0.000 1.021 9 I CA -0.810 60.483 61.300 -0.012 0.000 1.091 9 I CB 2.272 40.266 38.000 -0.010 0.000 1.242 9 I HN 0.335 nan 8.210 nan 0.000 0.439 10 D N 7.598 127.993 120.400 -0.007 0.000 2.374 10 D HA 0.142 4.880 4.640 0.162 0.000 0.240 10 D C -0.539 175.761 176.300 -0.000 0.000 1.229 10 D CA -0.010 53.984 54.000 -0.010 0.000 0.895 10 D CB 0.882 41.687 40.800 0.008 0.000 1.046 10 D HN 0.400 nan 8.370 nan 0.000 0.498 11 L N 4.649 125.863 121.223 -0.015 0.000 2.328 11 L HA 0.452 4.889 4.340 0.162 0.000 0.280 11 L C 0.590 177.459 176.870 -0.002 0.000 1.111 11 L CA -0.423 54.415 54.840 -0.003 0.000 0.909 11 L CB 0.192 42.247 42.059 -0.006 0.000 1.277 11 L HN 0.415 nan 8.230 nan 0.000 0.433 12 G N 1.684 110.503 108.800 0.032 0.000 2.477 12 G HA2 0.306 4.364 3.960 0.162 0.000 0.304 12 G HA3 0.306 4.364 3.960 0.162 0.000 0.304 12 G C 0.781 175.728 174.900 0.078 0.000 1.175 12 G CA -0.186 44.945 45.100 0.052 0.000 0.907 12 G HN 0.595 nan 8.290 nan 0.000 0.509 13 T N 0.168 114.782 114.554 0.099 0.000 2.746 13 T HA -0.095 4.352 4.350 0.162 0.000 0.267 13 T C 2.230 177.026 174.700 0.159 0.000 1.039 13 T CA 2.030 64.208 62.100 0.131 0.000 1.142 13 T CB -0.149 68.813 68.868 0.158 0.000 0.866 13 T HN 0.455 nan 8.240 nan 0.000 0.444 14 T N -0.919 113.753 114.554 0.197 0.000 3.038 14 T HA 0.277 4.724 4.350 0.162 0.000 0.244 14 T C -0.244 174.529 174.700 0.121 0.000 1.016 14 T CA 0.152 62.397 62.100 0.242 0.000 1.098 14 T CB 0.166 69.223 68.868 0.316 0.000 0.954 14 T HN 0.255 nan 8.240 nan 0.000 0.469 15 Y N 0.779 121.145 120.300 0.111 0.000 2.477 15 Y HA 0.613 5.259 4.550 0.159 0.000 0.347 15 Y C -0.225 175.702 175.900 0.045 0.000 0.981 15 Y CA -0.954 57.188 58.100 0.069 0.000 1.033 15 Y CB 2.182 40.666 38.460 0.041 0.000 1.245 15 Y HN -0.064 nan 8.280 nan 0.000 0.455 16 S N 1.094 116.891 115.700 0.161 0.000 2.607 16 S HA 0.694 5.261 4.470 0.162 0.000 0.303 16 S C -1.445 173.211 174.600 0.093 0.000 1.086 16 S CA -0.633 57.625 58.200 0.096 0.000 0.995 16 S CB 1.820 65.045 63.200 0.042 0.000 1.084 16 S HN 0.702 nan 8.310 nan 0.000 0.507 17 C N 2.168 121.500 119.300 0.054 0.000 2.686 17 C HA 0.798 5.356 4.460 0.162 0.000 0.318 17 C C -0.752 174.244 174.990 0.010 0.000 1.160 17 C CA -0.337 58.702 59.018 0.035 0.000 1.396 17 C CB 0.576 28.339 27.740 0.038 0.000 1.924 17 C HN 0.730 nan 8.230 nan 0.000 0.471 18 V N 5.736 125.646 119.914 -0.008 0.000 2.540 18 V HA 0.957 5.174 4.120 0.162 0.000 0.302 18 V C 0.191 176.258 176.094 -0.045 0.000 1.035 18 V CA 0.676 62.964 62.300 -0.021 0.000 0.873 18 V CB 1.651 33.463 31.823 -0.017 0.000 0.992 18 V HN 1.217 nan 8.190 nan 0.000 0.428 19 G N 3.597 112.370 108.800 -0.045 0.000 2.569 19 G HA2 0.695 4.753 3.960 0.162 0.000 0.300 19 G HA3 0.695 4.753 3.960 0.162 0.000 0.300 19 G C -1.624 173.246 174.900 -0.050 0.000 1.269 19 G CA -0.593 44.464 45.100 -0.073 0.000 0.959 19 G HN 1.218 nan 8.290 nan 0.000 0.478 20 V N 0.886 120.767 119.914 -0.055 0.000 2.623 20 V HA 0.632 4.849 4.120 0.162 0.000 0.304 20 V C -1.591 174.496 176.094 -0.012 0.000 1.054 20 V CA -1.029 61.266 62.300 -0.008 0.000 0.882 20 V CB 1.506 33.344 31.823 0.026 0.000 1.002 20 V HN 0.688 nan 8.190 nan 0.000 0.424 21 F N 7.510 127.381 119.950 -0.133 0.000 2.438 21 F HA 0.604 5.228 4.527 0.162 0.000 0.360 21 F C 0.257 175.976 175.800 -0.135 0.000 1.118 21 F CA 0.200 58.114 58.000 -0.144 0.000 1.164 21 F CB 0.603 39.525 39.000 -0.130 0.000 1.131 21 F HN 0.674 nan 8.300 nan 0.000 0.527 22 Q N 4.758 124.233 119.800 -0.542 0.000 2.345 22 Q HA 0.338 4.775 4.340 0.162 0.000 0.275 22 Q C -0.778 174.844 176.000 -0.629 0.000 1.063 22 Q CA -1.041 54.413 55.803 -0.581 0.000 0.819 22 Q CB 1.516 29.936 28.738 -0.530 0.000 1.356 22 Q HN 0.655 nan 8.270 nan 0.000 0.418 23 H N 1.161 120.064 119.070 -0.277 0.000 2.692 23 H HA -0.223 4.430 4.556 0.162 0.000 0.316 23 H C 1.007 176.157 175.328 -0.297 0.000 1.176 23 H CA 1.505 57.422 56.048 -0.217 0.000 1.142 23 H CB -1.776 27.903 29.762 -0.139 0.000 1.475 23 H HN 1.416 nan 8.280 nan 0.000 0.423 24 G N -0.686 107.861 108.800 -0.420 0.000 2.184 24 G HA2 -0.330 3.727 3.960 0.162 0.000 0.264 24 G HA3 -0.330 3.727 3.960 0.162 0.000 0.264 24 G C 0.254 174.866 174.900 -0.480 0.000 0.975 24 G CA 0.904 45.785 45.100 -0.366 0.000 0.642 24 G HN 0.761 nan 8.290 nan 0.000 0.536 25 K N -0.418 119.535 120.400 -0.745 0.000 2.527 25 K HA 0.597 5.014 4.320 0.162 0.000 0.260 25 K C -0.264 176.080 176.600 -0.427 0.000 0.937 25 K CA -0.825 55.246 56.287 -0.360 0.000 0.826 25 K CB 2.222 34.637 32.500 -0.142 0.000 1.359 25 K HN 0.063 nan 8.250 nan 0.000 0.434 26 V N 2.881 122.663 119.914 -0.220 0.000 2.508 26 V HA 0.121 4.338 4.120 0.162 0.000 0.281 26 V C -0.200 175.758 176.094 -0.227 0.000 1.041 26 V CA -0.004 62.117 62.300 -0.298 0.000 1.016 26 V CB 1.085 32.422 31.823 -0.810 0.000 0.984 26 V HN 0.689 nan 8.190 nan 0.000 0.478 27 E N 4.647 124.743 120.200 -0.173 0.000 2.113 27 E HA 0.388 4.835 4.350 0.162 0.000 0.273 27 E C -0.636 175.856 176.600 -0.180 0.000 0.924 27 E CA -0.535 55.777 56.400 -0.146 0.000 0.764 27 E CB 0.810 30.448 29.700 -0.104 0.000 1.104 27 E HN 0.393 nan 8.360 nan 0.000 0.406 28 I N 5.824 126.306 120.570 -0.147 0.000 2.452 28 I HA 0.139 4.406 4.170 0.162 0.000 0.287 28 I C 0.342 176.336 176.117 -0.205 0.000 1.079 28 I CA -0.202 61.021 61.300 -0.129 0.000 1.387 28 I CB 0.065 38.035 38.000 -0.050 0.000 1.404 28 I HN 0.544 nan 8.210 nan 0.000 0.522 29 I N 5.813 126.247 120.570 -0.228 0.000 2.371 29 I HA 0.280 4.548 4.170 0.162 0.000 0.290 29 I C 0.815 176.812 176.117 -0.199 0.000 1.028 29 I CA -0.408 60.687 61.300 -0.342 0.000 1.345 29 I CB 1.124 38.947 38.000 -0.295 0.000 1.407 29 I HN 0.611 nan 8.210 nan 0.000 0.501 30 A N 5.930 128.628 122.820 -0.203 0.000 2.388 30 A HA 0.318 4.735 4.320 0.162 0.000 0.257 30 A C 0.197 177.751 177.584 -0.051 0.000 1.095 30 A CA -0.599 51.382 52.037 -0.093 0.000 0.791 30 A CB 0.128 19.086 19.000 -0.069 0.000 1.029 30 A HN 0.847 nan 8.150 nan 0.000 0.489 31 N N 1.260 119.947 118.700 -0.022 0.000 2.322 31 N HA 0.004 4.842 4.740 0.162 0.000 0.270 31 N C 0.630 176.142 175.510 0.003 0.000 1.286 31 N CA 0.058 53.105 53.050 -0.006 0.000 0.948 31 N CB 0.112 38.598 38.487 -0.003 0.000 1.164 31 N HN 0.645 nan 8.380 nan 0.000 0.551 32 D N -1.685 118.717 120.400 0.004 0.000 2.265 32 D HA -0.207 4.530 4.640 0.162 0.000 0.208 32 D C 0.553 176.854 176.300 0.002 0.000 0.977 32 D CA 1.186 55.190 54.000 0.006 0.000 0.871 32 D CB -0.137 40.664 40.800 0.001 0.000 0.925 32 D HN 0.471 nan 8.370 nan 0.000 0.485 33 Q N -0.248 119.551 119.800 -0.002 0.000 2.360 33 Q HA 0.191 4.628 4.340 0.162 0.000 0.202 33 Q C 1.442 177.442 176.000 -0.001 0.000 0.915 33 Q CA 0.705 56.507 55.803 -0.002 0.000 0.943 33 Q CB 0.592 29.327 28.738 -0.006 0.000 1.064 33 Q HN 0.580 nan 8.270 nan 0.000 0.511 34 G N 1.721 110.521 108.800 -0.000 0.000 2.143 34 G HA2 -0.207 3.851 3.960 0.162 0.000 0.249 34 G HA3 -0.207 3.851 3.960 0.162 0.000 0.249 34 G C -0.093 174.801 174.900 -0.009 0.000 0.981 34 G CA -0.112 44.985 45.100 -0.004 0.000 0.665 34 G HN 0.251 nan 8.290 nan 0.000 0.528 35 N N -0.099 118.600 118.700 -0.003 0.000 2.426 35 N HA 0.417 5.254 4.740 0.162 0.000 0.275 35 N C 1.275 176.784 175.510 -0.002 0.000 1.019 35 N CA -0.485 52.568 53.050 0.004 0.000 0.941 35 N CB 1.093 39.601 38.487 0.034 0.000 1.123 35 N HN 0.304 nan 8.380 nan 0.000 0.486 36 R N -0.284 120.206 120.500 -0.016 0.000 2.276 36 R HA 0.005 4.442 4.340 0.162 0.000 0.203 36 R C 0.583 176.883 176.300 0.001 0.000 1.017 36 R CA 0.648 56.733 56.100 -0.026 0.000 1.010 36 R CB 0.081 30.358 30.300 -0.038 0.000 0.900 36 R HN 0.627 nan 8.270 nan 0.000 0.469 37 T N -2.938 111.637 114.554 0.035 0.000 2.924 37 T HA 0.489 4.937 4.350 0.162 0.000 0.291 37 T C -0.252 174.600 174.700 0.254 0.000 1.045 37 T CA -0.762 61.417 62.100 0.133 0.000 1.015 37 T CB 2.670 71.607 68.868 0.115 0.000 1.103 37 T HN -0.240 nan 8.240 nan 0.000 0.496 38 T N 3.211 117.925 114.554 0.267 0.000 2.879 38 T HA 0.545 4.992 4.350 0.162 0.000 0.290 38 T C -2.890 171.743 174.700 -0.113 0.000 0.993 38 T CA -1.148 61.007 62.100 0.091 0.000 0.975 38 T CB 1.605 70.485 68.868 0.019 0.000 0.981 38 T HN 0.439 nan 8.240 nan 0.000 0.439 39 P HA 0.126 nan 4.420 nan 0.000 0.265 39 P C -0.234 176.971 177.300 -0.159 0.000 1.193 39 P CA -0.122 62.560 63.100 -0.697 0.000 0.765 39 P CB 0.299 31.515 31.700 -0.806 0.000 0.823 40 S N 2.584 118.287 115.700 0.005 0.000 4.069 40 S HA 0.183 4.751 4.470 0.162 0.000 0.192 40 S C -0.493 174.176 174.600 0.116 0.000 1.441 40 S CA 0.150 58.383 58.200 0.055 0.000 0.994 40 S CB -1.225 61.994 63.200 0.032 0.000 1.456 40 S HN 0.301 nan 8.310 nan 0.000 0.458 41 Y N -0.008 120.193 120.300 -0.164 0.000 2.425 41 Y HA 0.579 5.225 4.550 0.160 0.000 0.344 41 Y C -0.114 175.663 175.900 -0.205 0.000 0.969 41 Y CA -1.249 56.761 58.100 -0.149 0.000 1.052 41 Y CB 1.540 39.909 38.460 -0.151 0.000 1.215 41 Y HN 0.020 nan 8.280 nan 0.000 0.451 42 V N 2.424 122.253 119.914 -0.140 0.000 2.638 42 V HA 0.907 5.124 4.120 0.162 0.000 0.306 42 V C -0.613 175.252 176.094 -0.383 0.000 1.052 42 V CA -0.972 61.130 62.300 -0.331 0.000 0.885 42 V CB 1.558 33.112 31.823 -0.449 0.000 0.999 42 V HN 0.860 nan 8.190 nan 0.000 0.424 43 A N 4.077 126.602 122.820 -0.491 0.000 2.386 43 A HA 0.964 5.382 4.320 0.162 0.000 0.311 43 A C -1.388 175.826 177.584 -0.617 0.000 1.068 43 A CA -0.406 51.414 52.037 -0.362 0.000 0.743 43 A CB 1.210 20.137 19.000 -0.122 0.000 1.258 43 A HN 0.621 nan 8.150 nan 0.000 0.429 44 F N 1.080 120.977 119.950 -0.088 0.000 2.482 44 F HA 0.632 5.256 4.527 0.161 0.000 0.331 44 F C 0.979 176.843 175.800 0.108 0.000 1.115 44 F CA -0.114 57.850 58.000 -0.060 0.000 0.955 44 F CB 2.629 41.563 39.000 -0.110 0.000 1.136 44 F HN 0.708 nan 8.300 nan 0.000 0.452 45 T N -2.551 112.208 114.554 0.342 0.000 2.883 45 T HA 0.303 4.751 4.350 0.162 0.000 0.284 45 T C 0.512 175.363 174.700 0.252 0.000 1.041 45 T CA -0.769 61.475 62.100 0.239 0.000 1.007 45 T CB 1.436 70.389 68.868 0.143 0.000 1.220 45 T HN 0.379 nan 8.240 nan 0.000 0.552 46 D N 0.683 121.171 120.400 0.146 0.000 2.265 46 D HA -0.019 4.718 4.640 0.162 0.000 0.208 46 D C 1.902 178.239 176.300 0.062 0.000 0.977 46 D CA 2.056 56.110 54.000 0.090 0.000 0.871 46 D CB -0.177 40.659 40.800 0.061 0.000 0.925 46 D HN 0.839 nan 8.370 nan 0.000 0.485 47 T N -3.473 111.137 114.554 0.093 0.000 2.966 47 T HA 0.149 4.597 4.350 0.162 0.000 0.254 47 T C 0.528 175.297 174.700 0.114 0.000 0.961 47 T CA -0.383 61.757 62.100 0.067 0.000 0.915 47 T CB 0.918 69.816 68.868 0.051 0.000 1.186 47 T HN 0.310 nan 8.240 nan 0.000 0.505 48 E N 0.053 120.379 120.200 0.209 0.000 2.437 48 E HA 0.526 4.974 4.350 0.162 0.000 0.280 48 E C -1.490 175.275 176.600 0.275 0.000 1.044 48 E CA -1.302 55.241 56.400 0.239 0.000 0.826 48 E CB 1.575 31.335 29.700 0.100 0.000 1.358 48 E HN 0.073 nan 8.360 nan 0.000 0.459 49 R N 1.476 122.038 120.500 0.104 0.000 2.295 49 R HA 0.438 4.875 4.340 0.162 0.000 0.324 49 R C -0.981 175.182 176.300 -0.227 0.000 0.968 49 R CA -0.509 55.442 56.100 -0.249 0.000 0.837 49 R CB 0.751 30.837 30.300 -0.357 0.000 1.133 49 R HN 0.497 nan 8.270 nan 0.000 0.450 50 L N 6.536 127.586 121.223 -0.289 0.000 2.295 50 L HA 0.522 4.960 4.340 0.162 0.000 0.285 50 L C -0.366 176.353 176.870 -0.252 0.000 1.035 50 L CA -0.760 53.957 54.840 -0.206 0.000 0.806 50 L CB 1.654 43.632 42.059 -0.135 0.000 1.214 50 L HN 0.548 nan 8.230 nan 0.000 0.426 51 I N 1.858 122.318 120.570 -0.183 0.000 2.569 51 I HA 0.732 5.000 4.170 0.162 0.000 0.296 51 I C 0.742 176.793 176.117 -0.111 0.000 1.028 51 I CA -0.362 60.841 61.300 -0.162 0.000 1.082 51 I CB 1.793 39.699 38.000 -0.157 0.000 1.264 51 I HN 0.811 nan 8.210 nan 0.000 0.429 52 G N 4.438 113.180 108.800 -0.097 0.000 2.520 52 G HA2 -0.242 3.815 3.960 0.162 0.000 0.248 52 G HA3 -0.242 3.815 3.960 0.162 0.000 0.248 52 G C 0.394 175.198 174.900 -0.159 0.000 1.161 52 G CA 0.294 45.328 45.100 -0.111 0.000 0.946 52 G HN 0.556 nan 8.290 nan 0.000 0.565 53 D N 0.954 121.275 120.400 -0.131 0.000 2.117 53 D HA 0.046 4.784 4.640 0.162 0.000 0.197 53 D C 2.838 179.066 176.300 -0.121 0.000 0.987 53 D CA 2.136 56.057 54.000 -0.133 0.000 0.829 53 D CB -0.641 40.117 40.800 -0.069 0.000 0.961 53 D HN 0.764 nan 8.370 nan 0.000 0.460 54 A N 1.274 124.040 122.820 -0.091 0.000 1.902 54 A HA -0.083 4.334 4.320 0.162 0.000 0.217 54 A C 2.339 179.875 177.584 -0.081 0.000 1.181 54 A CA 2.243 54.235 52.037 -0.074 0.000 0.623 54 A CB -0.622 18.342 19.000 -0.061 0.000 0.818 54 A HN 0.247 nan 8.150 nan 0.000 0.443 55 A N -0.362 122.401 122.820 -0.095 0.000 1.858 55 A HA -0.163 4.255 4.320 0.162 0.000 0.216 55 A C 2.158 179.704 177.584 -0.063 0.000 1.190 55 A CA 1.933 53.931 52.037 -0.065 0.000 0.617 55 A CB -0.501 18.471 19.000 -0.048 0.000 0.827 55 A HN 0.511 nan 8.150 nan 0.000 0.443 56 K N -0.445 119.821 120.400 -0.223 0.000 2.063 56 K HA -0.199 4.219 4.320 0.162 0.000 0.208 56 K C 1.545 178.020 176.600 -0.208 0.000 1.048 56 K CA 1.600 57.627 56.287 -0.432 0.000 0.928 56 K CB -0.216 31.822 32.500 -0.769 0.000 0.713 56 K HN 0.416 nan 8.250 nan 0.000 0.442 57 N N 1.226 119.840 118.700 -0.144 0.000 2.289 57 N HA -0.167 4.671 4.740 0.162 0.000 0.184 57 N C 1.105 176.591 175.510 -0.040 0.000 1.016 57 N CA 1.186 54.187 53.050 -0.082 0.000 0.872 57 N CB -0.019 38.429 38.487 -0.064 0.000 0.973 57 N HN 0.445 nan 8.380 nan 0.000 0.433 58 Q N -0.690 119.096 119.800 -0.023 0.000 2.188 58 Q HA 0.275 4.713 4.340 0.162 0.000 0.212 58 Q C 1.210 177.234 176.000 0.039 0.000 0.846 58 Q CA -0.064 55.744 55.803 0.009 0.000 0.989 58 Q CB -0.094 28.651 28.738 0.011 0.000 1.114 58 Q HN -0.046 nan 8.270 nan 0.000 0.488 59 V N 0.447 120.388 119.914 0.045 0.000 2.407 59 V HA -0.235 3.982 4.120 0.162 0.000 0.248 59 V C 2.077 178.229 176.094 0.096 0.000 1.055 59 V CA 2.207 64.566 62.300 0.099 0.000 1.049 59 V CB -0.532 31.365 31.823 0.124 0.000 0.662 59 V HN 0.598 nan 8.190 nan 0.000 0.455 60 A N -0.774 122.085 122.820 0.065 0.000 1.969 60 A HA -0.172 4.246 4.320 0.162 0.000 0.218 60 A C 1.972 179.594 177.584 0.064 0.000 1.169 60 A CA 2.148 54.224 52.037 0.064 0.000 0.635 60 A CB -0.463 18.564 19.000 0.045 0.000 0.810 60 A HN 0.569 nan 8.150 nan 0.000 0.445 61 M N -1.129 118.505 119.600 0.058 0.000 2.506 61 M HA 0.140 4.717 4.480 0.162 0.000 0.260 61 M C 0.628 176.970 176.300 0.070 0.000 1.104 61 M CA 0.836 56.169 55.300 0.056 0.000 1.112 61 M CB -0.103 32.524 32.600 0.044 0.000 1.401 61 M HN 0.397 nan 8.290 nan 0.000 0.473 62 N N -0.576 118.177 118.700 0.087 0.000 2.679 62 N HA 0.178 5.015 4.740 0.162 0.000 0.240 62 N C -2.385 173.208 175.510 0.139 0.000 1.537 62 N CA -0.963 52.151 53.050 0.106 0.000 0.793 62 N CB 0.762 39.309 38.487 0.100 0.000 1.391 62 N HN -0.148 nan 8.380 nan 0.000 0.524 63 P HA -0.095 nan 4.420 nan 0.000 0.216 63 P C 1.219 178.663 177.300 0.240 0.000 1.153 63 P CA 1.375 64.596 63.100 0.200 0.000 0.844 63 P CB -0.017 31.791 31.700 0.179 0.000 0.787 64 T N -3.738 110.934 114.554 0.197 0.000 2.995 64 T HA -0.001 4.447 4.350 0.162 0.000 0.269 64 T C 1.447 176.283 174.700 0.226 0.000 1.091 64 T CA 0.905 63.129 62.100 0.207 0.000 1.128 64 T CB -0.847 68.110 68.868 0.149 0.000 0.891 64 T HN -0.027 nan 8.240 nan 0.000 0.492 65 N N 0.988 119.813 118.700 0.208 0.000 2.230 65 N HA 0.133 4.970 4.740 0.162 0.000 0.202 65 N C -0.546 175.103 175.510 0.232 0.000 1.119 65 N CA 0.142 53.331 53.050 0.232 0.000 0.851 65 N CB 0.877 39.503 38.487 0.231 0.000 0.990 65 N HN 0.398 nan 8.380 nan 0.000 0.497 66 T N 1.043 115.713 114.554 0.194 0.000 2.821 66 T HA 0.364 4.812 4.350 0.162 0.000 0.307 66 T C 0.121 174.861 174.700 0.067 0.000 1.034 66 T CA -0.377 61.804 62.100 0.136 0.000 0.953 66 T CB 1.976 70.957 68.868 0.189 0.000 0.968 66 T HN -0.283 nan 8.240 nan 0.000 0.462 67 V N 5.975 125.771 119.914 -0.197 0.000 2.439 67 V HA 0.694 4.911 4.120 0.162 0.000 0.282 67 V C -0.208 175.539 176.094 -0.578 0.000 1.039 67 V CA -0.623 61.246 62.300 -0.718 0.000 0.913 67 V CB 0.182 31.551 31.823 -0.756 0.000 0.983 67 V HN 0.853 nan 8.190 nan 0.000 0.460 68 F N 0.578 119.988 119.950 -0.900 0.000 2.849 68 F HA 0.722 5.343 4.527 0.157 0.000 0.341 68 F C 0.399 175.838 175.800 -0.601 0.000 1.185 68 F CA -1.202 56.300 58.000 -0.829 0.000 1.007 68 F CB 0.767 39.001 39.000 -1.277 0.000 1.454 68 F HN 0.387 nan 8.300 nan 0.000 0.518 69 D N -0.207 120.054 120.400 -0.231 0.000 2.955 69 D HA -0.233 4.504 4.640 0.162 0.000 0.226 69 D C 1.395 177.549 176.300 -0.244 0.000 1.178 69 D CA 0.996 54.920 54.000 -0.126 0.000 0.808 69 D CB -1.117 39.687 40.800 0.007 0.000 1.099 69 D HN 0.868 nan 8.370 nan 0.000 0.421 70 A N -0.002 122.639 122.820 -0.298 0.000 2.024 70 A HA -0.236 4.182 4.320 0.162 0.000 0.220 70 A C 2.065 179.628 177.584 -0.034 0.000 1.164 70 A CA 1.978 53.880 52.037 -0.224 0.000 0.643 70 A CB -0.266 18.603 19.000 -0.218 0.000 0.806 70 A HN 0.347 nan 8.150 nan 0.000 0.451 71 K N -0.400 120.028 120.400 0.048 0.000 2.283 71 K HA -0.058 4.359 4.320 0.162 0.000 0.202 71 K C 1.985 178.739 176.600 0.257 0.000 1.048 71 K CA 0.833 57.230 56.287 0.183 0.000 0.948 71 K CB -0.106 32.505 32.500 0.185 0.000 0.742 71 K HN 0.457 nan 8.250 nan 0.000 0.458 72 R N -0.061 120.575 120.500 0.226 0.000 2.235 72 R HA 0.013 4.450 4.340 0.162 0.000 0.213 72 R C 1.808 178.249 176.300 0.236 0.000 1.059 72 R CA 0.601 56.873 56.100 0.288 0.000 0.997 72 R CB 0.120 30.670 30.300 0.417 0.000 0.884 72 R HN 0.234 nan 8.270 nan 0.000 0.462 73 L N -0.038 121.279 121.223 0.158 0.000 2.425 73 L HA 0.210 4.647 4.340 0.162 0.000 0.215 73 L C 1.152 178.047 176.870 0.043 0.000 1.065 73 L CA -0.226 54.678 54.840 0.108 0.000 0.842 73 L CB 0.264 42.361 42.059 0.063 0.000 1.033 73 L HN 0.101 nan 8.230 nan 0.000 0.474 74 I N 1.279 121.865 120.570 0.026 0.000 2.752 74 I HA -0.026 4.241 4.170 0.162 0.000 0.289 74 I C 1.319 177.369 176.117 -0.112 0.000 1.197 74 I CA 1.103 62.398 61.300 -0.009 0.000 1.432 74 I CB 0.547 38.572 38.000 0.040 0.000 1.359 74 I HN 0.442 nan 8.210 nan 0.000 0.571 75 G N 6.048 114.803 108.800 -0.074 0.000 2.166 75 G HA2 -0.298 3.759 3.960 0.162 0.000 0.260 75 G HA3 -0.298 3.759 3.960 0.162 0.000 0.260 75 G C 0.384 175.230 174.900 -0.090 0.000 0.986 75 G CA 0.078 45.115 45.100 -0.106 0.000 0.683 75 G HN 0.661 nan 8.290 nan 0.000 0.527 76 R N -0.267 120.205 120.500 -0.047 0.000 2.598 76 R HA 0.574 5.012 4.340 0.162 0.000 0.279 76 R C 0.451 176.772 176.300 0.034 0.000 0.984 76 R CA -0.994 55.095 56.100 -0.019 0.000 0.999 76 R CB 0.796 31.089 30.300 -0.012 0.000 1.114 76 R HN 0.065 nan 8.270 nan 0.000 0.493 77 R N 1.262 121.786 120.500 0.040 0.000 2.531 77 R HA 0.040 4.477 4.340 0.162 0.000 0.273 77 R C 1.059 177.430 176.300 0.119 0.000 1.070 77 R CA -0.111 56.042 56.100 0.088 0.000 1.112 77 R CB 0.279 30.621 30.300 0.070 0.000 1.049 77 R HN 0.628 nan 8.270 nan 0.000 0.508 78 F N 1.539 121.510 119.950 0.035 0.000 2.154 78 F HA -0.218 4.409 4.527 0.167 0.000 0.301 78 F C 1.215 177.030 175.800 0.025 0.000 1.087 78 F CA 1.852 59.874 58.000 0.038 0.000 1.274 78 F CB 0.281 39.301 39.000 0.034 0.000 1.009 78 F HN 0.471 nan 8.300 nan 0.000 0.485 79 D N 0.197 120.710 120.400 0.189 0.000 2.328 79 D HA -0.069 4.669 4.640 0.162 0.000 0.226 79 D C 0.137 176.443 176.300 0.010 0.000 1.066 79 D CA 0.252 54.308 54.000 0.093 0.000 0.861 79 D CB -0.682 40.193 40.800 0.125 0.000 0.912 79 D HN 0.320 nan 8.370 nan 0.000 0.521 80 D N 0.618 121.012 120.400 -0.011 0.000 2.493 80 D HA -0.016 4.721 4.640 0.162 0.000 0.240 80 D C 1.301 177.568 176.300 -0.053 0.000 1.142 80 D CA -0.019 53.967 54.000 -0.024 0.000 0.872 80 D CB 1.377 42.164 40.800 -0.021 0.000 1.173 80 D HN 0.020 nan 8.370 nan 0.000 0.467 81 A N 3.885 126.681 122.820 -0.039 0.000 1.917 81 A HA -0.191 4.227 4.320 0.162 0.000 0.219 81 A C 2.353 179.897 177.584 -0.068 0.000 1.182 81 A CA 1.701 53.709 52.037 -0.049 0.000 0.633 81 A CB -0.532 18.448 19.000 -0.033 0.000 0.819 81 A HN 0.551 nan 8.150 nan 0.000 0.448 82 V N -0.612 119.271 119.914 -0.052 0.000 2.358 82 V HA -0.217 4.000 4.120 0.162 0.000 0.246 82 V C 2.546 178.583 176.094 -0.095 0.000 1.047 82 V CA 1.898 64.170 62.300 -0.046 0.000 1.035 82 V CB -0.811 31.015 31.823 0.005 0.000 0.658 82 V HN 0.379 nan 8.190 nan 0.000 0.452 83 V N -0.463 119.393 119.914 -0.097 0.000 2.343 83 V HA -0.248 3.970 4.120 0.162 0.000 0.247 83 V C 2.629 178.551 176.094 -0.285 0.000 1.051 83 V CA 1.716 63.929 62.300 -0.146 0.000 1.036 83 V CB -0.653 31.067 31.823 -0.172 0.000 0.654 83 V HN 0.503 nan 8.190 nan 0.000 0.451 84 Q N -0.459 119.183 119.800 -0.264 0.000 2.084 84 Q HA -0.153 4.285 4.340 0.162 0.000 0.202 84 Q C 2.586 178.434 176.000 -0.254 0.000 0.978 84 Q CA 2.051 57.699 55.803 -0.258 0.000 0.844 84 Q CB -0.728 27.912 28.738 -0.164 0.000 0.898 84 Q HN 0.620 nan 8.270 nan 0.000 0.426 85 S N 0.738 116.300 115.700 -0.229 0.000 2.357 85 S HA -0.115 4.453 4.470 0.162 0.000 0.221 85 S C 1.254 175.640 174.600 -0.356 0.000 1.031 85 S CA 1.182 59.254 58.200 -0.213 0.000 0.982 85 S CB -0.011 63.111 63.200 -0.130 0.000 0.853 85 S HN 0.255 nan 8.310 nan 0.000 0.458 86 D N 0.965 121.012 120.400 -0.588 0.000 2.269 86 D HA -0.033 4.705 4.640 0.162 0.000 0.208 86 D C 1.768 176.946 176.300 -1.870 0.000 0.963 86 D CA 0.492 53.741 54.000 -1.251 0.000 0.864 86 D CB -0.360 39.712 40.800 -1.213 0.000 0.936 86 D HN 0.454 nan 8.370 nan 0.000 0.505 87 M N 0.810 119.726 119.600 -1.141 0.000 2.202 87 M HA -0.179 4.398 4.480 0.162 0.000 0.262 87 M C 1.568 177.567 176.300 -0.501 0.000 1.063 87 M CA 1.305 56.197 55.300 -0.680 0.000 1.097 87 M CB 0.156 32.542 32.600 -0.355 0.000 1.382 87 M HN -0.205 nan 8.290 nan 0.000 0.413 88 K N -0.082 120.062 120.400 -0.428 0.000 2.147 88 K HA -0.143 4.274 4.320 0.162 0.000 0.205 88 K C 0.781 177.303 176.600 -0.130 0.000 1.049 88 K CA 1.158 57.329 56.287 -0.193 0.000 0.936 88 K CB -0.556 31.893 32.500 -0.084 0.000 0.722 88 K HN 0.676 nan 8.250 nan 0.000 0.446 89 H N -2.113 116.739 119.070 -0.364 0.000 2.505 89 H HA 0.208 4.858 4.556 0.158 0.000 0.260 89 H C -1.065 174.169 175.328 -0.158 0.000 1.232 89 H CA -0.631 55.284 56.048 -0.222 0.000 0.991 89 H CB -0.619 29.052 29.762 -0.151 0.000 1.729 89 H HN -0.021 nan 8.280 nan 0.000 0.561 90 W N 2.496 123.576 121.300 -0.368 0.000 2.554 90 W HA 0.308 5.066 4.660 0.163 0.000 0.324 90 W C -1.968 174.225 176.519 -0.543 0.000 1.018 90 W CA -2.654 54.280 57.345 -0.685 0.000 1.243 90 W CB 1.839 30.475 29.460 -1.374 0.000 1.345 90 W HN 0.123 nan 8.180 nan 0.000 0.441 91 P HA -0.109 nan 4.420 nan 0.000 0.226 91 P C 0.360 177.695 177.300 0.059 0.000 1.153 91 P CA 0.782 63.917 63.100 0.060 0.000 0.777 91 P CB 0.031 31.848 31.700 0.195 0.000 0.794 92 F N -0.943 119.059 119.950 0.086 0.000 2.382 92 F HA 0.508 5.131 4.527 0.160 0.000 0.331 92 F C 0.655 176.487 175.800 0.052 0.000 1.121 92 F CA -1.708 56.315 58.000 0.037 0.000 1.183 92 F CB -0.175 38.798 39.000 -0.045 0.000 1.207 92 F HN -0.373 nan 8.300 nan 0.000 0.555 93 M N 2.592 122.333 119.600 0.236 0.000 2.185 93 M HA 0.413 4.990 4.480 0.162 0.000 0.357 93 M C -1.084 175.352 176.300 0.227 0.000 1.260 93 M CA -0.471 54.924 55.300 0.157 0.000 1.124 93 M CB 1.423 34.088 32.600 0.109 0.000 1.600 93 M HN 0.494 nan 8.290 nan 0.000 0.467 94 V N 5.190 125.227 119.914 0.204 0.000 2.326 94 V HA 0.368 4.585 4.120 0.162 0.000 0.281 94 V C -0.135 176.148 176.094 0.314 0.000 1.015 94 V CA -0.797 61.663 62.300 0.267 0.000 0.823 94 V CB 1.159 33.152 31.823 0.282 0.000 1.009 94 V HN 0.609 nan 8.190 nan 0.000 0.436 95 V N 3.457 123.494 119.914 0.205 0.000 2.863 95 V HA 0.423 4.640 4.120 0.162 0.000 0.307 95 V C 0.265 176.354 176.094 -0.008 0.000 1.061 95 V CA -0.751 61.593 62.300 0.072 0.000 1.024 95 V CB 1.926 33.731 31.823 -0.028 0.000 1.049 95 V HN 0.834 nan 8.190 nan 0.000 0.471 96 N N 2.084 120.554 118.700 -0.384 0.000 2.457 96 N HA 0.210 5.047 4.740 0.162 0.000 0.250 96 N C -1.213 174.127 175.510 -0.282 0.000 0.982 96 N CA -0.310 52.351 53.050 -0.648 0.000 0.941 96 N CB 1.092 38.838 38.487 -1.235 0.000 1.120 96 N HN 0.827 nan 8.380 nan 0.000 0.505 97 D N 2.631 122.949 120.400 -0.136 0.000 2.473 97 D HA 0.436 5.173 4.640 0.162 0.000 0.226 97 D C -0.036 176.253 176.300 -0.017 0.000 1.089 97 D CA -0.369 53.587 54.000 -0.072 0.000 0.883 97 D CB 0.315 41.081 40.800 -0.056 0.000 1.029 97 D HN 0.610 nan 8.370 nan 0.000 0.517 98 A N 3.402 126.194 122.820 -0.047 0.000 2.596 98 A HA 0.072 4.489 4.320 0.162 0.000 0.300 98 A C 1.614 179.200 177.584 0.003 0.000 1.495 98 A CA 1.559 53.584 52.037 -0.020 0.000 0.769 98 A CB -1.943 17.060 19.000 0.005 0.000 1.047 98 A HN 1.709 nan 8.150 nan 0.000 0.436 99 G N -1.654 107.136 108.800 -0.016 0.000 2.217 99 G HA2 -0.179 3.878 3.960 0.162 0.000 0.246 99 G HA3 -0.179 3.878 3.960 0.162 0.000 0.246 99 G C 0.056 175.039 174.900 0.138 0.000 0.990 99 G CA 0.936 46.065 45.100 0.049 0.000 0.627 99 G HN 2.178 nan 8.290 nan 0.000 0.522 100 R N 0.332 120.916 120.500 0.141 0.000 2.599 100 R HA 0.681 5.118 4.340 0.162 0.000 0.295 100 R C -3.023 173.433 176.300 0.260 0.000 0.963 100 R CA -2.239 53.987 56.100 0.210 0.000 0.883 100 R CB 2.404 32.811 30.300 0.178 0.000 1.171 100 R HN 0.133 nan 8.270 nan 0.000 0.450 101 P HA 0.085 nan 4.420 nan 0.000 0.271 101 P C -1.134 176.275 177.300 0.183 0.000 1.216 101 P CA -0.200 63.114 63.100 0.357 0.000 0.776 101 P CB 0.914 32.794 31.700 0.301 0.000 0.881 102 K N 1.029 121.478 120.400 0.081 0.000 2.318 102 K HA 0.432 4.849 4.320 0.162 0.000 0.249 102 K C -0.451 176.168 176.600 0.032 0.000 0.942 102 K CA -1.170 55.081 56.287 -0.060 0.000 0.808 102 K CB 2.163 34.492 32.500 -0.285 0.000 1.189 102 K HN 0.280 nan 8.250 nan 0.000 0.428 103 V N -0.273 119.661 119.914 0.032 0.000 2.498 103 V HA 0.330 4.547 4.120 0.162 0.000 0.279 103 V C -0.375 175.734 176.094 0.024 0.000 1.048 103 V CA -0.576 61.765 62.300 0.069 0.000 0.967 103 V CB 1.227 33.045 31.823 -0.009 0.000 0.988 103 V HN 0.760 nan 8.190 nan 0.000 0.473 104 Q N 3.065 122.886 119.800 0.036 0.000 2.293 104 Q HA 0.738 5.175 4.340 0.162 0.000 0.261 104 Q C -0.923 175.080 176.000 0.006 0.000 0.960 104 Q CA -0.630 55.156 55.803 -0.029 0.000 0.882 104 Q CB 2.086 30.802 28.738 -0.036 0.000 1.275 104 Q HN 1.056 nan 8.270 nan 0.000 0.445 105 V N -0.065 119.816 119.914 -0.055 0.000 3.160 105 V HA 0.588 4.805 4.120 0.162 0.000 0.310 105 V C -0.947 175.139 176.094 -0.013 0.000 1.181 105 V CA -1.089 61.195 62.300 -0.027 0.000 1.047 105 V CB 2.149 33.899 31.823 -0.121 0.000 1.068 105 V HN 0.665 nan 8.190 nan 0.000 0.441 106 E N 1.498 121.736 120.200 0.064 0.000 2.146 106 E HA 0.452 4.900 4.350 0.162 0.000 0.282 106 E C -1.913 174.820 176.600 0.221 0.000 0.989 106 E CA -0.167 56.294 56.400 0.102 0.000 0.799 106 E CB 1.869 31.626 29.700 0.096 0.000 1.088 106 E HN 0.748 nan 8.360 nan 0.000 0.397 107 Y N 2.335 122.659 120.300 0.041 0.000 2.354 107 Y HA 0.153 4.801 4.550 0.163 0.000 0.330 107 Y C 0.088 176.044 175.900 0.093 0.000 1.011 107 Y CA -1.337 56.834 58.100 0.118 0.000 1.099 107 Y CB 0.753 39.286 38.460 0.123 0.000 1.179 107 Y HN 0.541 nan 8.280 nan 0.000 0.442 108 K N 4.546 124.895 120.400 -0.086 0.000 3.016 108 K HA -0.253 4.165 4.320 0.162 0.000 0.262 108 K C 0.956 177.517 176.600 -0.065 0.000 1.043 108 K CA 1.170 57.363 56.287 -0.157 0.000 0.761 108 K CB -1.512 30.773 32.500 -0.358 0.000 1.230 108 K HN 1.440 nan 8.250 nan 0.000 0.485 109 G N -0.212 108.592 108.800 0.008 0.000 2.234 109 G HA2 -0.330 3.727 3.960 0.162 0.000 0.260 109 G HA3 -0.330 3.727 3.960 0.162 0.000 0.260 109 G C -0.179 174.722 174.900 0.001 0.000 0.987 109 G CA 0.808 45.915 45.100 0.012 0.000 0.625 109 G HN 0.504 nan 8.290 nan 0.000 0.532 110 E N 0.822 121.011 120.200 -0.017 0.000 2.156 110 E HA 0.466 4.914 4.350 0.162 0.000 0.279 110 E C -0.273 176.322 176.600 -0.008 0.000 0.965 110 E CA -0.322 56.062 56.400 -0.026 0.000 0.789 110 E CB 1.543 31.209 29.700 -0.056 0.000 1.098 110 E HN 0.042 nan 8.360 nan 0.000 0.397 111 T N 3.600 118.139 114.554 -0.024 0.000 2.799 111 T HA 0.087 4.535 4.350 0.162 0.000 0.296 111 T C -0.449 174.195 174.700 -0.094 0.000 0.947 111 T CA -0.080 61.996 62.100 -0.040 0.000 1.141 111 T CB 0.002 68.847 68.868 -0.039 0.000 0.891 111 T HN 0.182 nan 8.240 nan 0.000 0.533 112 K N 3.245 123.561 120.400 -0.139 0.000 2.385 112 K HA 0.599 5.017 4.320 0.162 0.000 0.248 112 K C -0.847 175.458 176.600 -0.492 0.000 0.955 112 K CA -0.777 55.323 56.287 -0.313 0.000 0.816 112 K CB 2.348 34.695 32.500 -0.256 0.000 1.250 112 K HN 0.513 nan 8.250 nan 0.000 0.434 113 S N 1.306 116.563 115.700 -0.738 0.000 2.513 113 S HA 0.725 5.292 4.470 0.162 0.000 0.299 113 S C -1.098 172.903 174.600 -0.998 0.000 1.087 113 S CA -0.680 57.128 58.200 -0.653 0.000 1.012 113 S CB 0.730 63.683 63.200 -0.412 0.000 1.044 113 S HN 0.373 nan 8.310 nan 0.000 0.485 114 F N 0.989 120.794 119.950 -0.241 0.000 2.561 114 F HA 0.428 5.053 4.527 0.162 0.000 0.313 114 F C -0.554 175.134 175.800 -0.187 0.000 1.126 114 F CA -1.013 56.875 58.000 -0.187 0.000 0.918 114 F CB 0.992 39.918 39.000 -0.122 0.000 1.199 114 F HN 0.504 nan 8.300 nan 0.000 0.444 115 Y N 2.993 123.378 120.300 0.142 0.000 2.480 115 Y HA 0.094 4.740 4.550 0.161 0.000 0.338 115 Y C -1.399 174.545 175.900 0.072 0.000 1.220 115 Y CA -1.029 57.122 58.100 0.086 0.000 1.430 115 Y CB 0.151 38.648 38.460 0.060 0.000 1.311 115 Y HN 0.420 nan 8.280 nan 0.000 0.575 116 P HA -0.239 nan 4.420 nan 0.000 0.217 116 P C 1.131 178.466 177.300 0.059 0.000 1.148 116 P CA 1.922 65.066 63.100 0.074 0.000 0.828 116 P CB 0.183 31.919 31.700 0.061 0.000 0.783 117 E N 0.224 120.481 120.200 0.095 0.000 2.285 117 E HA -0.157 4.290 4.350 0.162 0.000 0.194 117 E C 1.465 178.106 176.600 0.068 0.000 0.997 117 E CA 1.011 57.448 56.400 0.061 0.000 0.845 117 E CB -0.683 29.040 29.700 0.038 0.000 0.782 117 E HN 0.352 nan 8.360 nan 0.000 0.491 118 E N 0.917 121.194 120.200 0.128 0.000 2.072 118 E HA -0.076 4.371 4.350 0.162 0.000 0.190 118 E C 2.281 178.884 176.600 0.006 0.000 0.982 118 E CA 1.165 57.640 56.400 0.126 0.000 0.803 118 E CB 0.133 30.008 29.700 0.291 0.000 0.755 118 E HN 0.098 nan 8.360 nan 0.000 0.453 119 V N 0.981 120.876 119.914 -0.032 0.000 2.358 119 V HA -0.217 4.000 4.120 0.162 0.000 0.246 119 V C 2.229 178.258 176.094 -0.108 0.000 1.047 119 V CA 1.743 63.963 62.300 -0.134 0.000 1.035 119 V CB -0.316 31.409 31.823 -0.163 0.000 0.658 119 V HN 0.178 nan 8.190 nan 0.000 0.452 120 S N 0.576 116.242 115.700 -0.057 0.000 2.402 120 S HA -0.163 4.405 4.470 0.162 0.000 0.229 120 S C 2.236 176.817 174.600 -0.031 0.000 1.021 120 S CA 1.502 59.679 58.200 -0.039 0.000 0.974 120 S CB -0.313 62.885 63.200 -0.003 0.000 0.800 120 S HN 0.816 nan 8.310 nan 0.000 0.484 121 S N 1.648 117.335 115.700 -0.020 0.000 2.402 121 S HA -0.046 4.522 4.470 0.162 0.000 0.229 121 S C 1.832 176.409 174.600 -0.038 0.000 1.021 121 S CA 0.917 59.108 58.200 -0.015 0.000 0.974 121 S CB -0.465 62.739 63.200 0.007 0.000 0.800 121 S HN 0.418 nan 8.310 nan 0.000 0.484 122 M N 0.903 120.460 119.600 -0.072 0.000 2.099 122 M HA -0.017 4.560 4.480 0.162 0.000 0.262 122 M C 2.293 178.534 176.300 -0.098 0.000 1.067 122 M CA 1.338 56.574 55.300 -0.107 0.000 1.124 122 M CB -0.591 31.898 32.600 -0.185 0.000 1.353 122 M HN 0.229 nan 8.290 nan 0.000 0.410 123 V N 0.843 120.701 119.914 -0.093 0.000 2.332 123 V HA -0.264 3.953 4.120 0.162 0.000 0.248 123 V C 2.279 178.346 176.094 -0.044 0.000 1.055 123 V CA 1.677 63.935 62.300 -0.070 0.000 1.038 123 V CB -0.702 31.085 31.823 -0.060 0.000 0.651 123 V HN 0.466 nan 8.190 nan 0.000 0.450 124 L N -0.535 120.668 121.223 -0.034 0.000 2.093 124 L HA -0.157 4.280 4.340 0.162 0.000 0.208 124 L C 2.643 179.501 176.870 -0.020 0.000 1.085 124 L CA 1.780 56.608 54.840 -0.020 0.000 0.755 124 L CB -0.945 41.107 42.059 -0.012 0.000 0.904 124 L HN 0.342 nan 8.230 nan 0.000 0.435 125 T N -0.489 114.049 114.554 -0.027 0.000 2.720 125 T HA -0.249 4.199 4.350 0.162 0.000 0.268 125 T C 1.904 176.588 174.700 -0.026 0.000 1.037 125 T CA 1.705 63.791 62.100 -0.024 0.000 1.144 125 T CB -0.103 68.748 68.868 -0.029 0.000 0.864 125 T HN 0.109 nan 8.240 nan 0.000 0.444 126 K N 1.060 121.437 120.400 -0.038 0.000 2.032 126 K HA -0.046 4.372 4.320 0.162 0.000 0.209 126 K C 2.118 178.706 176.600 -0.021 0.000 1.048 126 K CA 1.438 57.703 56.287 -0.036 0.000 0.927 126 K CB -0.379 32.090 32.500 -0.051 0.000 0.712 126 K HN 0.140 nan 8.250 nan 0.000 0.441 127 M N 1.049 120.639 119.600 -0.018 0.000 2.159 127 M HA -0.104 4.474 4.480 0.162 0.000 0.263 127 M C 2.078 178.377 176.300 -0.003 0.000 1.063 127 M CA 1.619 56.913 55.300 -0.009 0.000 1.110 127 M CB -1.049 31.547 32.600 -0.007 0.000 1.374 127 M HN 0.227 nan 8.290 nan 0.000 0.411 128 K N 0.752 121.150 120.400 -0.004 0.000 2.026 128 K HA -0.175 4.242 4.320 0.162 0.000 0.208 128 K C 1.810 178.415 176.600 0.008 0.000 1.048 128 K CA 1.561 57.850 56.287 0.002 0.000 0.929 128 K CB 0.036 32.536 32.500 -0.001 0.000 0.713 128 K HN 0.402 nan 8.250 nan 0.000 0.439 129 E N 0.513 120.714 120.200 0.003 0.000 2.072 129 E HA -0.159 4.288 4.350 0.162 0.000 0.191 129 E C 2.092 178.702 176.600 0.017 0.000 0.985 129 E CA 1.179 57.583 56.400 0.007 0.000 0.801 129 E CB -0.092 29.606 29.700 -0.002 0.000 0.750 129 E HN 0.326 nan 8.360 nan 0.000 0.452 130 I N 1.170 121.747 120.570 0.013 0.000 2.194 130 I HA -0.326 3.941 4.170 0.162 0.000 0.246 130 I C 2.490 178.636 176.117 0.049 0.000 1.093 130 I CA 1.135 62.448 61.300 0.021 0.000 1.355 130 I CB -0.256 37.746 38.000 0.003 0.000 1.046 130 I HN 0.115 nan 8.210 nan 0.000 0.413 131 A N 0.330 123.176 122.820 0.044 0.000 1.873 131 A HA -0.203 4.214 4.320 0.162 0.000 0.215 131 A C 2.186 179.828 177.584 0.096 0.000 1.186 131 A CA 1.552 53.635 52.037 0.076 0.000 0.616 131 A CB -0.570 18.458 19.000 0.046 0.000 0.823 131 A HN 0.440 nan 8.150 nan 0.000 0.442 132 E N -0.045 120.187 120.200 0.053 0.000 2.110 132 E HA -0.111 4.336 4.350 0.162 0.000 0.193 132 E C 2.244 178.866 176.600 0.037 0.000 0.988 132 E CA 0.896 57.317 56.400 0.035 0.000 0.804 132 E CB -0.300 29.412 29.700 0.019 0.000 0.745 132 E HN 0.620 nan 8.360 nan 0.000 0.458 133 A N 0.902 123.754 122.820 0.053 0.000 1.902 133 A HA -0.217 4.200 4.320 0.162 0.000 0.217 133 A C 2.053 179.686 177.584 0.081 0.000 1.181 133 A CA 1.397 53.466 52.037 0.054 0.000 0.623 133 A CB -0.695 18.337 19.000 0.053 0.000 0.818 133 A HN 0.408 nan 8.150 nan 0.000 0.443 134 Y N 0.209 120.503 120.300 -0.011 0.000 2.200 134 Y HA -0.038 4.611 4.550 0.163 0.000 0.290 134 Y C 1.819 177.712 175.900 -0.011 0.000 1.137 134 Y CA 1.761 59.855 58.100 -0.011 0.000 1.163 134 Y CB -0.175 38.277 38.460 -0.014 0.000 0.988 134 Y HN 0.186 nan 8.280 nan 0.000 0.518 135 L N -0.970 120.186 121.223 -0.111 0.000 2.307 135 L HA 0.171 4.609 4.340 0.162 0.000 0.211 135 L C 1.850 178.635 176.870 -0.142 0.000 1.099 135 L CA 0.773 55.494 54.840 -0.199 0.000 0.816 135 L CB -0.593 41.440 42.059 -0.044 0.000 0.952 135 L HN 0.438 nan 8.230 nan 0.000 0.455 136 G N 0.637 109.390 108.800 -0.080 0.000 2.153 136 G HA2 -0.232 3.826 3.960 0.162 0.000 0.252 136 G HA3 -0.232 3.826 3.960 0.162 0.000 0.252 136 G C 0.115 174.992 174.900 -0.038 0.000 0.994 136 G CA 0.205 45.271 45.100 -0.056 0.000 0.698 136 G HN 0.247 nan 8.290 nan 0.000 0.521 137 K N -0.130 120.252 120.400 -0.030 0.000 2.400 137 K HA 0.570 4.988 4.320 0.162 0.000 0.246 137 K C 0.101 176.697 176.600 -0.007 0.000 0.995 137 K CA -0.638 55.638 56.287 -0.019 0.000 0.840 137 K CB 1.184 33.670 32.500 -0.023 0.000 1.293 137 K HN 0.069 nan 8.250 nan 0.000 0.445 138 T N 0.974 115.525 114.554 -0.005 0.000 2.916 138 T HA 0.159 4.607 4.350 0.162 0.000 0.303 138 T C 0.035 174.736 174.700 0.002 0.000 1.025 138 T CA -0.218 61.882 62.100 -0.000 0.000 1.142 138 T CB 0.383 69.251 68.868 -0.000 0.000 0.947 138 T HN 0.152 nan 8.240 nan 0.000 0.544 139 V N 3.275 123.192 119.914 0.005 0.000 2.407 139 V HA 0.403 4.620 4.120 0.162 0.000 0.291 139 V C 0.801 176.898 176.094 0.005 0.000 1.018 139 V CA -0.361 61.943 62.300 0.007 0.000 0.842 139 V CB 1.645 33.476 31.823 0.013 0.000 0.996 139 V HN 1.117 nan 8.190 nan 0.000 0.426 140 T N 3.080 117.636 114.554 0.004 0.000 3.075 140 T HA 0.163 4.611 4.350 0.162 0.000 0.251 140 T C 0.778 175.478 174.700 0.001 0.000 0.979 140 T CA 0.078 62.179 62.100 0.003 0.000 1.033 140 T CB 0.090 68.960 68.868 0.002 0.000 1.104 140 T HN 0.515 nan 8.240 nan 0.000 0.473 141 N N 2.446 121.147 118.700 0.001 0.000 2.475 141 N HA 0.580 5.418 4.740 0.162 0.000 0.267 141 N C -0.749 174.760 175.510 -0.002 0.000 1.169 141 N CA 0.164 53.214 53.050 -0.001 0.000 0.947 141 N CB 1.239 39.725 38.487 -0.001 0.000 1.061 141 N HN 0.555 nan 8.380 nan 0.000 0.466 142 A N 1.588 124.405 122.820 -0.005 0.000 2.515 142 A HA 0.590 5.007 4.320 0.162 0.000 0.298 142 A C -0.872 176.705 177.584 -0.013 0.000 1.059 142 A CA -0.650 51.382 52.037 -0.008 0.000 0.698 142 A CB 1.221 20.218 19.000 -0.006 0.000 1.289 142 A HN 0.335 nan 8.150 nan 0.000 0.404 143 V N 1.796 121.698 119.914 -0.019 0.000 2.439 143 V HA 0.495 4.713 4.120 0.162 0.000 0.282 143 V C -0.305 175.773 176.094 -0.027 0.000 1.039 143 V CA -0.323 61.961 62.300 -0.026 0.000 0.913 143 V CB 1.412 33.213 31.823 -0.036 0.000 0.983 143 V HN 0.660 nan 8.190 nan 0.000 0.460 144 V N 4.267 124.164 119.914 -0.028 0.000 2.495 144 V HA 0.546 4.764 4.120 0.162 0.000 0.298 144 V C 0.335 176.400 176.094 -0.047 0.000 1.031 144 V CA -0.536 61.747 62.300 -0.029 0.000 0.871 144 V CB 2.244 34.058 31.823 -0.015 0.000 0.988 144 V HN 1.004 nan 8.190 nan 0.000 0.432 145 T N 1.824 116.339 114.554 -0.064 0.000 2.934 145 T HA 0.850 5.297 4.350 0.162 0.000 0.283 145 T C -0.361 174.249 174.700 -0.150 0.000 1.005 145 T CA -0.602 61.437 62.100 -0.103 0.000 1.041 145 T CB 1.806 70.612 68.868 -0.104 0.000 1.042 145 T HN 0.949 nan 8.240 nan 0.000 0.505 146 V N -2.553 117.223 119.914 -0.231 0.000 3.114 146 V HA 0.747 4.965 4.120 0.162 0.000 0.308 146 V C -3.229 172.511 176.094 -0.590 0.000 1.168 146 V CA -3.287 58.741 62.300 -0.453 0.000 1.015 146 V CB 1.381 33.009 31.823 -0.325 0.000 1.050 146 V HN 0.694 nan 8.190 nan 0.000 0.433 147 P HA 0.250 nan 4.420 nan 0.000 0.267 147 P C 0.702 177.596 177.300 -0.677 0.000 1.200 147 P CA 0.634 63.174 63.100 -0.935 0.000 0.772 147 P CB 0.867 31.596 31.700 -1.619 0.000 0.855 148 A N 2.896 125.468 122.820 -0.413 0.000 2.019 148 A HA -0.204 4.214 4.320 0.162 0.000 0.219 148 A C 1.597 179.139 177.584 -0.069 0.000 1.164 148 A CA 1.560 53.492 52.037 -0.175 0.000 0.644 148 A CB -1.644 17.316 19.000 -0.065 0.000 0.805 148 A HN 0.748 nan 8.150 nan 0.000 0.449 149 Y N -3.167 117.161 120.300 0.047 0.000 2.583 149 Y HA 0.377 5.034 4.550 0.179 0.000 0.293 149 Y C 0.519 176.560 175.900 0.235 0.000 1.157 149 Y CA -1.423 56.743 58.100 0.109 0.000 1.315 149 Y CB -1.196 37.315 38.460 0.084 0.000 1.021 149 Y HN 0.159 nan 8.280 nan 0.000 0.536 150 F N 4.004 123.843 119.950 -0.185 0.000 2.578 150 F HA -0.028 4.593 4.527 0.157 0.000 0.376 150 F C 0.967 176.771 175.800 0.006 0.000 1.085 150 F CA -0.759 57.204 58.000 -0.061 0.000 1.260 150 F CB 0.366 39.279 39.000 -0.145 0.000 1.095 150 F HN 0.281 nan 8.300 nan 0.000 0.573 151 N N 1.783 120.529 118.700 0.076 0.000 2.366 151 N HA 0.021 4.858 4.740 0.162 0.000 0.277 151 N C 0.426 175.943 175.510 0.013 0.000 1.275 151 N CA -0.405 52.667 53.050 0.037 0.000 0.964 151 N CB 0.232 38.724 38.487 0.008 0.000 1.167 151 N HN 0.404 nan 8.380 nan 0.000 0.568 152 D N -0.754 119.651 120.400 0.008 0.000 2.104 152 D HA -0.196 4.541 4.640 0.162 0.000 0.194 152 D C 1.683 177.972 176.300 -0.019 0.000 0.994 152 D CA 1.696 55.697 54.000 0.003 0.000 0.830 152 D CB -0.557 40.244 40.800 0.002 0.000 0.959 152 D HN 0.606 nan 8.370 nan 0.000 0.452 153 S N 0.201 115.877 115.700 -0.041 0.000 2.356 153 S HA -0.203 4.364 4.470 0.162 0.000 0.223 153 S C 1.908 176.448 174.600 -0.101 0.000 1.032 153 S CA 1.315 59.479 58.200 -0.060 0.000 1.005 153 S CB -0.127 63.039 63.200 -0.056 0.000 0.867 153 S HN 0.233 nan 8.310 nan 0.000 0.449 154 Q N 0.213 119.898 119.800 -0.191 0.000 2.096 154 Q HA -0.087 4.351 4.340 0.162 0.000 0.204 154 Q C 2.562 178.504 176.000 -0.097 0.000 0.982 154 Q CA 1.613 57.192 55.803 -0.374 0.000 0.850 154 Q CB -0.183 27.945 28.738 -1.017 0.000 0.901 154 Q HN 0.545 nan 8.270 nan 0.000 0.422 155 R N 0.049 120.567 120.500 0.029 0.000 2.075 155 R HA -0.166 4.271 4.340 0.162 0.000 0.232 155 R C 2.297 178.626 176.300 0.049 0.000 1.126 155 R CA 1.366 57.530 56.100 0.106 0.000 0.963 155 R CB -0.106 30.244 30.300 0.083 0.000 0.858 155 R HN 0.132 nan 8.270 nan 0.000 0.435 156 Q N 0.515 120.322 119.800 0.011 0.000 2.079 156 Q HA -0.022 4.415 4.340 0.162 0.000 0.200 156 Q C 1.897 177.894 176.000 -0.006 0.000 0.974 156 Q CA 1.863 57.665 55.803 -0.001 0.000 0.840 156 Q CB -0.171 28.558 28.738 -0.014 0.000 0.898 156 Q HN 0.329 nan 8.270 nan 0.000 0.430 157 A N -0.786 122.024 122.820 -0.016 0.000 1.972 157 A HA -0.161 4.256 4.320 0.162 0.000 0.219 157 A C 2.233 179.827 177.584 0.017 0.000 1.169 157 A CA 1.903 53.932 52.037 -0.014 0.000 0.635 157 A CB -0.921 18.061 19.000 -0.030 0.000 0.810 157 A HN 0.482 nan 8.150 nan 0.000 0.446 158 T N -0.375 114.208 114.554 0.048 0.000 2.737 158 T HA -0.131 4.317 4.350 0.162 0.000 0.265 158 T C 2.004 176.728 174.700 0.039 0.000 1.038 158 T CA 1.513 63.657 62.100 0.073 0.000 1.144 158 T CB -0.175 68.774 68.868 0.136 0.000 0.866 158 T HN 0.541 nan 8.240 nan 0.000 0.434 159 K N 0.758 121.176 120.400 0.030 0.000 2.032 159 K HA -0.200 4.217 4.320 0.162 0.000 0.209 159 K C 1.884 178.489 176.600 0.007 0.000 1.048 159 K CA 1.838 58.134 56.287 0.014 0.000 0.927 159 K CB -0.231 32.275 32.500 0.010 0.000 0.712 159 K HN 0.204 nan 8.250 nan 0.000 0.441 160 D N 0.392 120.794 120.400 0.003 0.000 2.106 160 D HA -0.188 4.550 4.640 0.162 0.000 0.191 160 D C 1.795 178.098 176.300 0.005 0.000 0.997 160 D CA 1.543 55.542 54.000 -0.003 0.000 0.834 160 D CB -0.439 40.351 40.800 -0.017 0.000 0.956 160 D HN 0.349 nan 8.370 nan 0.000 0.448 161 A N 0.723 123.550 122.820 0.011 0.000 1.958 161 A HA -0.151 4.266 4.320 0.162 0.000 0.221 161 A C 2.378 179.968 177.584 0.010 0.000 1.178 161 A CA 2.497 54.543 52.037 0.015 0.000 0.642 161 A CB -1.168 17.844 19.000 0.020 0.000 0.816 161 A HN 0.343 nan 8.150 nan 0.000 0.453 162 G N -1.489 107.316 108.800 0.008 0.000 2.394 162 G HA2 -0.092 3.965 3.960 0.162 0.000 0.214 162 G HA3 -0.092 3.965 3.960 0.162 0.000 0.214 162 G C 1.580 176.482 174.900 0.005 0.000 1.176 162 G CA 1.565 46.668 45.100 0.005 0.000 0.786 162 G HN 0.442 nan 8.290 nan 0.000 0.533 163 T N 1.652 116.209 114.554 0.005 0.000 2.684 163 T HA -0.113 4.334 4.350 0.162 0.000 0.267 163 T C 2.377 177.082 174.700 0.008 0.000 1.036 163 T CA 1.179 63.282 62.100 0.005 0.000 1.148 163 T CB -0.216 68.654 68.868 0.002 0.000 0.863 163 T HN 0.239 nan 8.240 nan 0.000 0.436 164 I N 1.569 122.146 120.570 0.012 0.000 2.208 164 I HA -0.213 4.055 4.170 0.162 0.000 0.245 164 I C 2.769 178.897 176.117 0.017 0.000 1.097 164 I CA 1.222 62.533 61.300 0.019 0.000 1.363 164 I CB -0.454 37.563 38.000 0.029 0.000 1.051 164 I HN 0.195 nan 8.210 nan 0.000 0.413 165 A N 0.413 123.239 122.820 0.010 0.000 2.259 165 A HA 0.104 4.521 4.320 0.162 0.000 0.212 165 A C 1.908 179.496 177.584 0.006 0.000 1.178 165 A CA 1.012 53.052 52.037 0.005 0.000 0.734 165 A CB -1.019 17.980 19.000 -0.002 0.000 0.774 165 A HN 0.677 nan 8.150 nan 0.000 0.481 166 G N -1.702 107.103 108.800 0.008 0.000 2.143 166 G HA2 -0.220 3.837 3.960 0.162 0.000 0.248 166 G HA3 -0.220 3.837 3.960 0.162 0.000 0.248 166 G C 0.016 174.918 174.900 0.004 0.000 0.991 166 G CA 0.334 45.438 45.100 0.007 0.000 0.689 166 G HN 0.476 nan 8.290 nan 0.000 0.522 167 L N 0.137 121.362 121.223 0.003 0.000 2.350 167 L HA 0.411 4.848 4.340 0.162 0.000 0.275 167 L C 0.628 177.499 176.870 0.001 0.000 1.099 167 L CA -0.974 53.867 54.840 0.002 0.000 0.808 167 L CB 1.133 43.192 42.059 0.000 0.000 1.149 167 L HN 0.156 nan 8.230 nan 0.000 0.442 168 N N 2.077 120.777 118.700 0.000 0.000 2.482 168 N HA 0.139 4.976 4.740 0.162 0.000 0.242 168 N C -0.857 174.652 175.510 -0.002 0.000 1.100 168 N CA -0.346 52.704 53.050 -0.000 0.000 0.946 168 N CB 0.721 39.208 38.487 -0.000 0.000 1.227 168 N HN 0.282 nan 8.380 nan 0.000 0.508 169 V N 6.021 125.934 119.914 -0.003 0.000 2.390 169 V HA 0.008 4.225 4.120 0.162 0.000 0.260 169 V C 1.780 177.870 176.094 -0.007 0.000 1.043 169 V CA -0.056 62.241 62.300 -0.005 0.000 1.047 169 V CB -0.129 31.692 31.823 -0.003 0.000 1.066 169 V HN 0.692 nan 8.190 nan 0.000 0.481 170 L N 3.579 124.796 121.223 -0.009 0.000 2.046 170 L HA 0.020 4.458 4.340 0.162 0.000 0.208 170 L C 1.341 178.204 176.870 -0.013 0.000 1.077 170 L CA 1.482 56.316 54.840 -0.010 0.000 0.747 170 L CB -0.149 41.903 42.059 -0.013 0.000 0.896 170 L HN 0.589 nan 8.230 nan 0.000 0.432 171 R N -0.702 119.788 120.500 -0.017 0.000 2.629 171 R HA 0.379 4.816 4.340 0.162 0.000 0.266 171 R C -1.574 174.711 176.300 -0.025 0.000 1.051 171 R CA -0.658 55.430 56.100 -0.021 0.000 0.895 171 R CB 1.628 31.911 30.300 -0.028 0.000 1.246 171 R HN -0.185 nan 8.270 nan 0.000 0.459 172 I N 5.349 125.905 120.570 -0.023 0.000 2.304 172 I HA 0.327 4.594 4.170 0.162 0.000 0.291 172 I C -0.011 176.076 176.117 -0.049 0.000 1.018 172 I CA -0.276 61.007 61.300 -0.028 0.000 1.260 172 I CB 1.004 39.000 38.000 -0.007 0.000 1.390 172 I HN 0.527 nan 8.210 nan 0.000 0.475 173 I N 6.232 126.757 120.570 -0.074 0.000 2.474 173 I HA 0.277 4.544 4.170 0.162 0.000 0.294 173 I C 0.313 176.350 176.117 -0.133 0.000 1.005 173 I CA -0.871 60.364 61.300 -0.108 0.000 1.113 173 I CB 1.600 39.526 38.000 -0.123 0.000 1.289 173 I HN 0.433 nan 8.210 nan 0.000 0.436 174 N N 4.496 123.104 118.700 -0.153 0.000 2.458 174 N HA -0.008 4.829 4.740 0.162 0.000 0.258 174 N C 0.793 176.197 175.510 -0.176 0.000 1.219 174 N CA 0.244 53.191 53.050 -0.171 0.000 0.902 174 N CB 0.910 39.307 38.487 -0.150 0.000 1.076 174 N HN 0.599 nan 8.380 nan 0.000 0.455 175 E N 2.225 122.316 120.200 -0.182 0.000 2.085 175 E HA -0.168 4.279 4.350 0.162 0.000 0.194 175 E C -0.758 175.784 176.600 -0.096 0.000 0.994 175 E CA 1.226 57.543 56.400 -0.138 0.000 0.801 175 E CB -0.465 29.144 29.700 -0.152 0.000 0.743 175 E HN 0.602 nan 8.360 nan 0.000 0.453 176 P HA -0.098 nan 4.420 nan 0.000 0.219 176 P C 1.108 178.366 177.300 -0.070 0.000 1.150 176 P CA 1.326 64.399 63.100 -0.045 0.000 0.814 176 P CB 0.062 31.746 31.700 -0.027 0.000 0.787 177 T N 0.406 114.850 114.554 -0.183 0.000 2.737 177 T HA -0.063 4.385 4.350 0.162 0.000 0.265 177 T C 2.106 176.601 174.700 -0.342 0.000 1.038 177 T CA 1.730 63.567 62.100 -0.437 0.000 1.144 177 T CB -0.878 67.594 68.868 -0.659 0.000 0.866 177 T HN 0.066 nan 8.240 nan 0.000 0.434 178 A N 1.641 124.334 122.820 -0.212 0.000 1.908 178 A HA 0.041 4.458 4.320 0.162 0.000 0.218 178 A C 2.657 180.229 177.584 -0.020 0.000 1.181 178 A CA 2.066 54.037 52.037 -0.109 0.000 0.627 178 A CB -1.225 17.727 19.000 -0.079 0.000 0.818 178 A HN 0.516 nan 8.150 nan 0.000 0.445 179 A N -0.161 122.663 122.820 0.007 0.000 1.883 179 A HA 0.093 4.511 4.320 0.162 0.000 0.217 179 A C 2.550 180.240 177.584 0.177 0.000 1.186 179 A CA 2.427 54.520 52.037 0.093 0.000 0.624 179 A CB -1.164 17.897 19.000 0.101 0.000 0.822 179 A HN 1.169 nan 8.150 nan 0.000 0.444 180 A N -0.055 122.851 122.820 0.143 0.000 1.883 180 A HA -0.147 4.270 4.320 0.162 0.000 0.217 180 A C 2.133 179.866 177.584 0.249 0.000 1.186 180 A CA 1.678 53.853 52.037 0.229 0.000 0.624 180 A CB -0.693 18.511 19.000 0.339 0.000 0.822 180 A HN 0.520 nan 8.150 nan 0.000 0.444 181 I N -0.257 120.415 120.570 0.169 0.000 2.264 181 I HA -0.302 3.966 4.170 0.162 0.000 0.248 181 I C 2.947 179.133 176.117 0.115 0.000 1.111 181 I CA 0.972 62.361 61.300 0.148 0.000 1.382 181 I CB -0.345 37.679 38.000 0.040 0.000 1.060 181 I HN 0.379 nan 8.210 nan 0.000 0.418 182 A N 0.188 123.058 122.820 0.084 0.000 1.908 182 A HA -0.235 4.182 4.320 0.162 0.000 0.218 182 A C 1.928 179.375 177.584 -0.228 0.000 1.181 182 A CA 1.583 53.600 52.037 -0.033 0.000 0.627 182 A CB -0.981 17.888 19.000 -0.218 0.000 0.818 182 A HN 0.494 nan 8.150 nan 0.000 0.445 183 Y N -0.309 119.960 120.300 -0.052 0.000 2.471 183 Y HA 0.317 4.964 4.550 0.162 0.000 0.286 183 Y C 1.742 177.646 175.900 0.006 0.000 1.188 183 Y CA 0.285 58.357 58.100 -0.046 0.000 1.286 183 Y CB -0.238 38.199 38.460 -0.040 0.000 1.072 183 Y HN 0.452 nan 8.280 nan 0.000 0.517 184 G N 0.727 109.611 108.800 0.140 0.000 2.283 184 G HA2 -0.313 3.744 3.960 0.162 0.000 0.280 184 G HA3 -0.313 3.744 3.960 0.162 0.000 0.280 184 G C 0.886 175.848 174.900 0.103 0.000 1.029 184 G CA 0.575 45.741 45.100 0.109 0.000 0.840 184 G HN 0.519 nan 8.290 nan 0.000 0.505 185 L N 0.138 121.442 121.223 0.136 0.000 2.291 185 L HA 0.010 4.448 4.340 0.162 0.000 0.214 185 L C 2.471 179.343 176.870 0.003 0.000 1.120 185 L CA 1.452 56.338 54.840 0.077 0.000 0.799 185 L CB -0.246 41.874 42.059 0.101 0.000 0.925 185 L HN 0.522 nan 8.230 nan 0.000 0.446 186 D N -0.294 120.132 120.400 0.044 0.000 2.349 186 D HA -0.128 4.609 4.640 0.162 0.000 0.224 186 D C 1.340 177.613 176.300 -0.046 0.000 1.029 186 D CA 0.503 54.463 54.000 -0.066 0.000 0.879 186 D CB -0.012 40.846 40.800 0.096 0.000 0.906 186 D HN 0.293 nan 8.370 nan 0.000 0.528 187 K N 0.332 120.726 120.400 -0.010 0.000 2.367 187 K HA 0.109 4.527 4.320 0.162 0.000 0.194 187 K C 0.519 177.105 176.600 -0.024 0.000 1.027 187 K CA -0.160 56.121 56.287 -0.010 0.000 1.075 187 K CB 0.806 33.314 32.500 0.013 0.000 0.845 187 K HN 0.073 nan 8.250 nan 0.000 0.529 188 K N 1.476 121.852 120.400 -0.041 0.000 2.319 188 K HA 0.198 4.615 4.320 0.162 0.000 0.265 188 K C -0.263 176.297 176.600 -0.067 0.000 1.000 188 K CA -0.138 56.119 56.287 -0.051 0.000 0.943 188 K CB 1.387 33.849 32.500 -0.062 0.000 0.950 188 K HN -0.199 nan 8.250 nan 0.000 0.485 189 V N 0.934 120.813 119.914 -0.058 0.000 2.960 189 V HA 0.649 4.866 4.120 0.162 0.000 0.315 189 V C 0.513 176.571 176.094 -0.061 0.000 1.087 189 V CA 0.850 63.116 62.300 -0.056 0.000 0.982 189 V CB 1.344 33.145 31.823 -0.036 0.000 1.039 189 V HN 1.050 nan 8.190 nan 0.000 0.437 190 G N 3.357 112.123 108.800 -0.056 0.000 2.588 190 G HA2 -0.012 4.046 3.960 0.162 0.000 0.273 190 G HA3 -0.012 4.046 3.960 0.162 0.000 0.273 190 G C 0.567 175.425 174.900 -0.070 0.000 1.211 190 G CA 0.104 45.172 45.100 -0.053 0.000 0.958 190 G HN 2.136 nan 8.290 nan 0.000 0.543 191 A N 0.848 123.622 122.820 -0.077 0.000 2.445 191 A HA 0.520 4.938 4.320 0.162 0.000 0.242 191 A C 0.695 178.192 177.584 -0.146 0.000 1.075 191 A CA 1.072 53.055 52.037 -0.091 0.000 0.777 191 A CB 0.203 19.157 19.000 -0.076 0.000 1.013 191 A HN 0.938 nan 8.150 nan 0.000 0.493 192 E N 1.196 121.321 120.200 -0.126 0.000 2.558 192 E HA 0.025 4.472 4.350 0.162 0.000 0.255 192 E C -0.241 176.201 176.600 -0.263 0.000 0.968 192 E CA 0.412 56.724 56.400 -0.148 0.000 0.939 192 E CB 0.279 29.932 29.700 -0.079 0.000 0.921 192 E HN 0.538 nan 8.360 nan 0.000 0.477 193 R N 3.830 124.151 120.500 -0.300 0.000 2.589 193 R HA 0.327 4.764 4.340 0.162 0.000 0.293 193 R C -0.723 175.525 176.300 -0.087 0.000 0.963 193 R CA -0.792 55.046 56.100 -0.437 0.000 0.905 193 R CB 1.163 31.224 30.300 -0.399 0.000 1.144 193 R HN 0.511 nan 8.270 nan 0.000 0.459 194 N N 0.668 119.485 118.700 0.195 0.000 2.419 194 N HA 0.312 5.150 4.740 0.162 0.000 0.277 194 N C -1.178 174.403 175.510 0.118 0.000 1.006 194 N CA -0.545 52.604 53.050 0.165 0.000 0.923 194 N CB 2.067 40.663 38.487 0.182 0.000 1.140 194 N HN 0.122 nan 8.380 nan 0.000 0.488 195 V N 2.835 122.789 119.914 0.066 0.000 2.448 195 V HA 0.359 4.576 4.120 0.162 0.000 0.295 195 V C -0.342 175.771 176.094 0.032 0.000 1.025 195 V CA -0.810 61.511 62.300 0.035 0.000 0.859 195 V CB 1.617 33.474 31.823 0.057 0.000 0.988 195 V HN 0.541 nan 8.190 nan 0.000 0.431 196 L N 5.815 127.028 121.223 -0.017 0.000 2.282 196 L HA 0.656 5.093 4.340 0.162 0.000 0.288 196 L C -0.972 175.923 176.870 0.042 0.000 1.033 196 L CA -0.321 54.533 54.840 0.022 0.000 0.807 196 L CB 1.219 43.289 42.059 0.019 0.000 1.209 196 L HN 0.541 nan 8.230 nan 0.000 0.423 197 I N 5.489 126.107 120.570 0.079 0.000 2.339 197 I HA 0.261 4.528 4.170 0.162 0.000 0.290 197 I C -0.771 175.445 176.117 0.165 0.000 0.994 197 I CA 0.043 61.403 61.300 0.100 0.000 1.191 197 I CB 1.304 39.343 38.000 0.065 0.000 1.343 197 I HN 0.382 nan 8.210 nan 0.000 0.458 198 F N 6.374 126.359 119.950 0.058 0.000 2.332 198 F HA 0.441 5.086 4.527 0.197 0.000 0.368 198 F C -0.321 175.583 175.800 0.173 0.000 1.110 198 F CA -0.499 57.587 58.000 0.144 0.000 1.087 198 F CB 0.590 39.689 39.000 0.165 0.000 1.235 198 F HN 0.384 nan 8.300 nan 0.000 0.470 199 D N 7.005 127.420 120.400 0.024 0.000 2.461 199 D HA 0.242 4.980 4.640 0.162 0.000 0.240 199 D C -1.752 174.629 176.300 0.135 0.000 1.094 199 D CA -0.283 53.767 54.000 0.084 0.000 0.868 199 D CB 1.117 41.935 40.800 0.029 0.000 1.062 199 D HN 0.512 nan 8.370 nan 0.000 0.530 200 L N 4.223 125.550 121.223 0.174 0.000 2.342 200 L HA 0.733 5.170 4.340 0.162 0.000 0.276 200 L C 0.329 177.281 176.870 0.136 0.000 0.997 200 L CA -0.237 54.700 54.840 0.162 0.000 0.838 200 L CB 1.439 43.546 42.059 0.080 0.000 1.224 200 L HN 0.380 nan 8.230 nan 0.000 0.416 201 G N 2.310 111.173 108.800 0.105 0.000 3.019 201 G HA2 0.427 4.485 3.960 0.162 0.000 0.152 201 G HA3 0.427 4.485 3.960 0.162 0.000 0.152 201 G C 0.604 175.539 174.900 0.059 0.000 1.320 201 G CA 0.008 45.160 45.100 0.087 0.000 1.013 201 G HN 0.686 nan 8.290 nan 0.000 0.593 202 G N -1.074 107.765 108.800 0.066 0.000 2.492 202 G HA2 0.320 4.378 3.960 0.162 0.000 0.214 202 G HA3 0.320 4.378 3.960 0.162 0.000 0.214 202 G C 1.237 176.151 174.900 0.023 0.000 1.147 202 G CA 1.495 46.624 45.100 0.049 0.000 0.809 202 G HN 0.967 nan 8.290 nan 0.000 0.533 203 G N -0.605 108.224 108.800 0.048 0.000 2.739 203 G HA2 0.335 4.393 3.960 0.162 0.000 0.200 203 G HA3 0.335 4.393 3.960 0.162 0.000 0.200 203 G C 0.618 175.507 174.900 -0.019 0.000 1.069 203 G CA 0.995 46.117 45.100 0.037 0.000 0.768 203 G HN 0.636 nan 8.290 nan 0.000 0.565 204 T N -2.052 112.507 114.554 0.010 0.000 2.908 204 T HA 0.670 5.117 4.350 0.162 0.000 0.290 204 T C -1.589 173.181 174.700 0.117 0.000 1.034 204 T CA -0.905 61.205 62.100 0.017 0.000 1.010 204 T CB 2.640 71.513 68.868 0.007 0.000 1.068 204 T HN 0.051 nan 8.240 nan 0.000 0.481 205 F N 1.788 121.684 119.950 -0.089 0.000 2.460 205 F HA 0.555 5.080 4.527 -0.004 0.000 0.341 205 F C -1.378 174.347 175.800 -0.123 0.000 1.130 205 F CA -1.628 56.292 58.000 -0.133 0.000 0.962 205 F CB 1.239 40.153 39.000 -0.143 0.000 1.171 205 F HN 0.616 nan 8.300 nan 0.000 0.436 206 D N 5.743 125.923 120.400 -0.367 0.000 2.502 206 D HA 0.432 5.169 4.640 0.162 0.000 0.249 206 D C -1.013 174.977 176.300 -0.517 0.000 1.092 206 D CA -0.113 53.658 54.000 -0.382 0.000 0.839 206 D CB 2.895 43.652 40.800 -0.071 0.000 1.264 206 D HN 0.229 nan 8.370 nan 0.000 0.511 207 V N 1.648 121.250 119.914 -0.520 0.000 2.513 207 V HA 0.519 4.737 4.120 0.162 0.000 0.299 207 V C 0.067 176.094 176.094 -0.111 0.000 1.035 207 V CA -0.447 61.667 62.300 -0.310 0.000 0.889 207 V CB 1.868 33.498 31.823 -0.322 0.000 0.988 207 V HN 0.474 nan 8.190 nan 0.000 0.440 208 S N 4.785 120.468 115.700 -0.028 0.000 2.538 208 S HA 0.713 5.280 4.470 0.162 0.000 0.288 208 S C -0.705 173.923 174.600 0.047 0.000 1.108 208 S CA -0.460 57.749 58.200 0.014 0.000 0.971 208 S CB 1.674 64.881 63.200 0.013 0.000 1.041 208 S HN 0.533 nan 8.310 nan 0.000 0.483 209 I N 3.323 123.927 120.570 0.058 0.000 2.404 209 I HA 0.481 4.749 4.170 0.162 0.000 0.293 209 I C -0.867 175.297 176.117 0.079 0.000 0.992 209 I CA -0.586 60.759 61.300 0.074 0.000 1.149 209 I CB 1.163 39.213 38.000 0.084 0.000 1.315 209 I HN 0.346 nan 8.210 nan 0.000 0.446 210 L N 4.786 126.065 121.223 0.094 0.000 2.323 210 L HA 0.639 5.077 4.340 0.162 0.000 0.265 210 L C -0.300 176.624 176.870 0.090 0.000 1.012 210 L CA -0.723 54.188 54.840 0.119 0.000 0.820 210 L CB 2.138 44.320 42.059 0.205 0.000 1.334 210 L HN 0.426 nan 8.230 nan 0.000 0.427 211 T N 2.397 116.993 114.554 0.070 0.000 2.824 211 T HA 0.696 5.144 4.350 0.162 0.000 0.280 211 T C -0.324 174.330 174.700 -0.078 0.000 0.995 211 T CA -0.265 61.839 62.100 0.007 0.000 1.009 211 T CB 1.171 70.043 68.868 0.008 0.000 0.955 211 T HN 0.289 nan 8.240 nan 0.000 0.452 212 I N 2.205 122.666 120.570 -0.182 0.000 2.465 212 I HA 0.585 4.853 4.170 0.162 0.000 0.291 212 I C -0.174 175.789 176.117 -0.258 0.000 1.014 212 I CA -0.822 60.258 61.300 -0.367 0.000 1.093 212 I CB 2.159 39.811 38.000 -0.579 0.000 1.267 212 I HN 0.541 nan 8.210 nan 0.000 0.431 213 E N 5.266 125.325 120.200 -0.235 0.000 2.274 213 E HA 0.189 4.637 4.350 0.162 0.000 0.269 213 E C -1.067 175.444 176.600 -0.147 0.000 0.891 213 E CA -0.442 55.861 56.400 -0.162 0.000 0.784 213 E CB 1.108 30.743 29.700 -0.108 0.000 1.225 213 E HN 0.650 nan 8.360 nan 0.000 0.412 214 D N 3.592 123.915 120.400 -0.127 0.000 2.751 214 D HA -0.216 4.521 4.640 0.162 0.000 0.233 214 D C 0.663 176.901 176.300 -0.103 0.000 1.149 214 D CA 1.771 55.714 54.000 -0.095 0.000 0.682 214 D CB -1.047 39.714 40.800 -0.064 0.000 1.068 214 D HN 1.008 nan 8.370 nan 0.000 0.429 215 G N -0.808 107.892 108.800 -0.167 0.000 2.155 215 G HA2 -0.334 3.724 3.960 0.162 0.000 0.257 215 G HA3 -0.334 3.724 3.960 0.162 0.000 0.257 215 G C 0.289 175.085 174.900 -0.173 0.000 0.983 215 G CA 0.443 45.436 45.100 -0.179 0.000 0.676 215 G HN 0.492 nan 8.290 nan 0.000 0.528 216 I N 0.528 120.984 120.570 -0.190 0.000 2.336 216 I HA 0.599 4.866 4.170 0.162 0.000 0.292 216 I C 0.153 176.172 176.117 -0.163 0.000 0.991 216 I CA -0.909 60.343 61.300 -0.081 0.000 1.227 216 I CB 0.924 38.905 38.000 -0.032 0.000 1.366 216 I HN -0.006 nan 8.210 nan 0.000 0.466 217 F N 4.378 124.324 119.950 -0.007 0.000 2.397 217 F HA 0.540 5.164 4.527 0.161 0.000 0.331 217 F C 0.461 176.261 175.800 -0.000 0.000 1.090 217 F CA -0.398 57.600 58.000 -0.004 0.000 1.065 217 F CB 1.167 40.164 39.000 -0.004 0.000 1.184 217 F HN 0.403 nan 8.300 nan 0.000 0.499 218 E N 1.414 121.728 120.200 0.190 0.000 2.308 218 E HA 0.454 4.901 4.350 0.162 0.000 0.275 218 E C -1.786 174.886 176.600 0.121 0.000 0.890 218 E CA -0.724 55.750 56.400 0.124 0.000 0.754 218 E CB 2.152 31.894 29.700 0.070 0.000 1.207 218 E HN 0.371 nan 8.360 nan 0.000 0.426 219 V N 4.961 124.931 119.914 0.093 0.000 2.508 219 V HA 0.079 4.296 4.120 0.162 0.000 0.281 219 V C 0.831 176.964 176.094 0.065 0.000 1.041 219 V CA 0.021 62.366 62.300 0.075 0.000 1.016 219 V CB 1.079 32.934 31.823 0.054 0.000 0.984 219 V HN 0.706 nan 8.190 nan 0.000 0.478 220 K N 2.536 122.975 120.400 0.065 0.000 2.214 220 K HA 0.193 4.610 4.320 0.162 0.000 0.201 220 K C 0.629 177.262 176.600 0.055 0.000 1.049 220 K CA 0.818 57.140 56.287 0.059 0.000 0.978 220 K CB 0.401 32.938 32.500 0.063 0.000 0.842 220 K HN 0.908 nan 8.250 nan 0.000 0.474 221 S N -1.425 114.309 115.700 0.056 0.000 2.567 221 S HA 0.545 5.112 4.470 0.162 0.000 0.270 221 S C -0.868 173.760 174.600 0.047 0.000 1.152 221 S CA -0.797 57.434 58.200 0.051 0.000 0.835 221 S CB 1.541 64.771 63.200 0.050 0.000 1.115 221 S HN 0.103 nan 8.310 nan 0.000 0.459 222 T N -1.100 113.480 114.554 0.042 0.000 2.893 222 T HA 0.927 5.374 4.350 0.162 0.000 0.293 222 T C -0.302 174.391 174.700 -0.011 0.000 1.027 222 T CA -0.346 61.773 62.100 0.032 0.000 0.988 222 T CB 1.288 70.216 68.868 0.100 0.000 1.043 222 T HN 1.897 nan 8.240 nan 0.000 0.461 223 A N 0.940 123.717 122.820 -0.071 0.000 2.583 223 A HA 1.112 5.529 4.320 0.162 0.000 0.289 223 A C 0.133 177.570 177.584 -0.245 0.000 1.151 223 A CA -0.349 51.614 52.037 -0.124 0.000 0.695 223 A CB 1.356 20.297 19.000 -0.099 0.000 1.290 223 A HN 2.070 nan 8.150 nan 0.000 0.419 224 G N -0.822 107.827 108.800 -0.251 0.000 2.360 224 G HA2 0.474 4.531 3.960 0.162 0.000 0.276 224 G HA3 0.474 4.531 3.960 0.162 0.000 0.276 224 G C -2.423 172.400 174.900 -0.127 0.000 1.256 224 G CA 0.307 45.190 45.100 -0.361 0.000 0.890 224 G HN 0.986 nan 8.290 nan 0.000 0.486 225 D N -0.289 120.089 120.400 -0.037 0.000 2.613 225 D HA 0.436 5.173 4.640 0.162 0.000 0.230 225 D C 1.331 177.654 176.300 0.038 0.000 1.365 225 D CA 0.378 54.420 54.000 0.070 0.000 0.976 225 D CB 1.410 42.336 40.800 0.210 0.000 1.415 225 D HN 0.560 nan 8.370 nan 0.000 0.589 226 T N 0.305 114.853 114.554 -0.010 0.000 3.085 226 T HA -0.011 4.437 4.350 0.162 0.000 0.263 226 T C 0.570 175.092 174.700 -0.296 0.000 1.127 226 T CA 0.877 62.914 62.100 -0.106 0.000 1.103 226 T CB -0.199 68.613 68.868 -0.093 0.000 0.921 226 T HN 0.400 nan 8.240 nan 0.000 0.510 227 H N -0.018 119.079 119.070 0.044 0.000 2.439 227 H HA 0.651 5.293 4.556 0.143 0.000 0.230 227 H C -1.255 174.084 175.328 0.018 0.000 1.420 227 H CA -0.640 55.429 56.048 0.035 0.000 1.305 227 H CB 0.554 30.328 29.762 0.020 0.000 1.667 227 H HN 0.175 nan 8.280 nan 0.000 0.515 228 L N 1.002 122.263 121.223 0.062 0.000 2.476 228 L HA 0.784 5.222 4.340 0.162 0.000 0.269 228 L C -0.455 176.363 176.870 -0.087 0.000 0.965 228 L CA -0.054 54.784 54.840 -0.002 0.000 0.845 228 L CB 1.427 43.520 42.059 0.056 0.000 1.259 228 L HN 0.445 nan 8.230 nan 0.000 0.403 229 G N 1.728 110.360 108.800 -0.280 0.000 2.548 229 G HA2 0.415 4.472 3.960 0.162 0.000 0.301 229 G HA3 0.415 4.472 3.960 0.162 0.000 0.301 229 G C 0.284 174.744 174.900 -0.732 0.000 1.349 229 G CA -0.119 44.779 45.100 -0.336 0.000 0.792 229 G HN 0.777 nan 8.290 nan 0.000 0.481 230 G N -0.655 107.904 108.800 -0.403 0.000 2.462 230 G HA2 -0.087 3.970 3.960 0.162 0.000 0.220 230 G HA3 -0.087 3.970 3.960 0.162 0.000 0.220 230 G C 1.269 176.088 174.900 -0.135 0.000 1.121 230 G CA 1.718 46.684 45.100 -0.222 0.000 0.758 230 G HN 0.601 nan 8.290 nan 0.000 0.559 231 E N 0.987 121.115 120.200 -0.120 0.000 2.118 231 E HA -0.103 4.344 4.350 0.162 0.000 0.195 231 E C 2.006 178.577 176.600 -0.050 0.000 0.992 231 E CA 1.255 57.639 56.400 -0.028 0.000 0.804 231 E CB -0.130 29.579 29.700 0.014 0.000 0.741 231 E HN 0.386 nan 8.360 nan 0.000 0.458 232 D N -0.741 119.542 120.400 -0.196 0.000 2.178 232 D HA -0.142 4.596 4.640 0.162 0.000 0.202 232 D C 1.511 177.836 176.300 0.041 0.000 0.974 232 D CA 0.767 54.692 54.000 -0.124 0.000 0.841 232 D CB -0.142 40.544 40.800 -0.190 0.000 0.953 232 D HN 0.273 nan 8.370 nan 0.000 0.478 233 F N 1.754 121.771 119.950 0.112 0.000 2.259 233 F HA -0.041 4.579 4.527 0.155 0.000 0.298 233 F C 2.107 178.018 175.800 0.185 0.000 1.088 233 F CA 0.320 58.396 58.000 0.126 0.000 1.358 233 F CB -0.813 38.365 39.000 0.296 0.000 1.040 233 F HN -0.158 nan 8.300 nan 0.000 0.505 234 D N 0.153 120.751 120.400 0.330 0.000 2.117 234 D HA -0.146 4.592 4.640 0.162 0.000 0.198 234 D C 1.891 178.308 176.300 0.195 0.000 0.982 234 D CA 0.977 55.132 54.000 0.259 0.000 0.828 234 D CB -0.529 40.382 40.800 0.184 0.000 0.967 234 D HN 0.151 nan 8.370 nan 0.000 0.464 235 N N 0.845 119.627 118.700 0.137 0.000 2.069 235 N HA -0.126 4.711 4.740 0.162 0.000 0.191 235 N C 1.737 177.302 175.510 0.092 0.000 1.031 235 N CA 0.769 53.876 53.050 0.095 0.000 0.852 235 N CB -0.145 38.376 38.487 0.056 0.000 1.018 235 N HN 0.137 nan 8.380 nan 0.000 0.423 236 R N 0.486 121.039 120.500 0.087 0.000 2.120 236 R HA 0.053 4.490 4.340 0.162 0.000 0.234 236 R C 2.151 178.484 176.300 0.056 0.000 1.123 236 R CA 0.743 56.864 56.100 0.036 0.000 0.975 236 R CB -0.533 29.743 30.300 -0.039 0.000 0.866 236 R HN 0.430 nan 8.270 nan 0.000 0.446 237 M N -0.187 119.492 119.600 0.132 0.000 2.156 237 M HA -0.094 4.483 4.480 0.162 0.000 0.264 237 M C 2.310 178.740 176.300 0.216 0.000 1.067 237 M CA 1.153 56.541 55.300 0.148 0.000 1.131 237 M CB -0.288 32.492 32.600 0.300 0.000 1.368 237 M HN -0.165 nan 8.290 nan 0.000 0.416 238 V N 1.232 121.290 119.914 0.240 0.000 2.332 238 V HA -0.298 3.919 4.120 0.162 0.000 0.248 238 V C 1.758 177.948 176.094 0.160 0.000 1.055 238 V CA 2.101 64.541 62.300 0.234 0.000 1.038 238 V CB -1.002 30.912 31.823 0.151 0.000 0.651 238 V HN 0.538 nan 8.190 nan 0.000 0.450 239 N N -0.720 118.043 118.700 0.106 0.000 2.142 239 N HA -0.231 4.606 4.740 0.162 0.000 0.186 239 N C 1.905 177.454 175.510 0.065 0.000 1.023 239 N CA 1.345 54.432 53.050 0.062 0.000 0.852 239 N CB -0.245 38.266 38.487 0.040 0.000 0.998 239 N HN 0.677 nan 8.380 nan 0.000 0.424 240 H N 0.228 119.269 119.070 -0.049 0.000 2.319 240 H HA -0.107 4.547 4.556 0.163 0.000 0.299 240 H C 1.468 176.771 175.328 -0.042 0.000 1.092 240 H CA 1.768 57.741 56.048 -0.125 0.000 1.302 240 H CB -0.181 29.401 29.762 -0.299 0.000 1.373 240 H HN 0.139 nan 8.280 nan 0.000 0.497 241 F N -0.067 119.902 119.950 0.032 0.000 2.293 241 F HA 0.043 4.667 4.527 0.163 0.000 0.297 241 F C 2.444 178.209 175.800 -0.058 0.000 1.089 241 F CA 0.621 58.655 58.000 0.057 0.000 1.377 241 F CB -0.453 38.728 39.000 0.302 0.000 1.051 241 F HN 0.199 nan 8.300 nan 0.000 0.511 242 I N -0.154 120.470 120.570 0.090 0.000 2.208 242 I HA -0.338 3.929 4.170 0.162 0.000 0.245 242 I C 2.603 178.731 176.117 0.018 0.000 1.097 242 I CA 1.333 62.619 61.300 -0.023 0.000 1.363 242 I CB -0.700 37.271 38.000 -0.048 0.000 1.051 242 I HN 0.093 nan 8.210 nan 0.000 0.413 243 A N 0.183 123.009 122.820 0.010 0.000 1.902 243 A HA -0.267 4.150 4.320 0.162 0.000 0.217 243 A C 2.309 179.906 177.584 0.022 0.000 1.181 243 A CA 1.919 53.958 52.037 0.004 0.000 0.623 243 A CB -0.620 18.369 19.000 -0.018 0.000 0.818 243 A HN 0.519 nan 8.150 nan 0.000 0.443 244 E N -1.361 118.858 120.200 0.031 0.000 2.077 244 E HA -0.205 4.242 4.350 0.162 0.000 0.193 244 E C 1.782 178.489 176.600 0.178 0.000 0.989 244 E CA 1.248 57.711 56.400 0.105 0.000 0.800 244 E CB -0.277 29.547 29.700 0.207 0.000 0.746 244 E HN 0.583 nan 8.360 nan 0.000 0.452 245 F N 1.438 121.403 119.950 0.026 0.000 2.102 245 F HA -0.150 4.475 4.527 0.162 0.000 0.298 245 F C 2.204 178.035 175.800 0.052 0.000 1.105 245 F CA 1.658 59.673 58.000 0.026 0.000 1.239 245 F CB 0.046 38.860 39.000 -0.309 0.000 0.991 245 F HN -0.094 nan 8.300 nan 0.000 0.474 246 K N -0.266 120.242 120.400 0.181 0.000 2.044 246 K HA -0.260 4.158 4.320 0.162 0.000 0.210 246 K C 2.264 178.864 176.600 0.001 0.000 1.049 246 K CA 1.855 58.192 56.287 0.083 0.000 0.927 246 K CB -0.281 32.249 32.500 0.050 0.000 0.713 246 K HN 0.161 nan 8.250 nan 0.000 0.443 247 R N 1.041 121.532 120.500 -0.016 0.000 2.081 247 R HA -0.101 4.336 4.340 0.162 0.000 0.235 247 R C 1.831 178.053 176.300 -0.131 0.000 1.131 247 R CA 1.631 57.699 56.100 -0.052 0.000 0.960 247 R CB 0.173 30.454 30.300 -0.032 0.000 0.856 247 R HN 0.088 nan 8.270 nan 0.000 0.436 248 K N -1.524 118.729 120.400 -0.246 0.000 2.284 248 K HA 0.016 4.434 4.320 0.162 0.000 0.198 248 K C 0.970 177.116 176.600 -0.757 0.000 1.048 248 K CA 0.729 56.715 56.287 -0.501 0.000 0.987 248 K CB 0.430 32.559 32.500 -0.619 0.000 0.800 248 K HN 0.433 nan 8.250 nan 0.000 0.486 249 H N 0.537 119.448 119.070 -0.264 0.000 3.170 249 H HA 0.180 4.833 4.556 0.162 0.000 0.264 249 H C -0.282 174.979 175.328 -0.111 0.000 1.113 249 H CA -0.127 55.757 56.048 -0.274 0.000 1.194 249 H CB 0.796 30.191 29.762 -0.613 0.000 1.553 249 H HN -0.036 nan 8.280 nan 0.000 0.538 250 K N 1.029 121.430 120.400 0.002 0.000 3.148 250 K HA -0.213 4.204 4.320 0.162 0.000 0.267 250 K C -0.248 176.416 176.600 0.106 0.000 0.996 250 K CA 0.581 56.893 56.287 0.042 0.000 0.737 250 K CB -1.730 30.784 32.500 0.023 0.000 1.308 250 K HN 0.342 nan 8.250 nan 0.000 0.470 251 K N 0.833 121.335 120.400 0.170 0.000 2.468 251 K HA 0.259 4.676 4.320 0.162 0.000 0.252 251 K C -1.543 175.154 176.600 0.161 0.000 0.932 251 K CA -0.695 55.747 56.287 0.259 0.000 0.794 251 K CB 1.612 34.411 32.500 0.498 0.000 1.241 251 K HN 0.109 nan 8.250 nan 0.000 0.428 252 D N 3.717 124.107 120.400 -0.017 0.000 2.427 252 D HA 0.147 4.884 4.640 0.162 0.000 0.226 252 D C 0.704 176.655 176.300 -0.581 0.000 1.076 252 D CA -0.566 53.328 54.000 -0.177 0.000 0.849 252 D CB 0.689 41.441 40.800 -0.081 0.000 1.052 252 D HN 0.596 nan 8.370 nan 0.000 0.515 253 I N 1.282 121.401 120.570 -0.751 0.000 3.428 253 I HA 0.023 4.290 4.170 0.162 0.000 0.286 253 I C 1.490 177.291 176.117 -0.527 0.000 1.287 253 I CA 0.257 60.895 61.300 -1.104 0.000 1.396 253 I CB -0.075 37.327 38.000 -0.995 0.000 1.062 253 I HN 0.222 nan 8.210 nan 0.000 0.471 254 S N 0.510 116.016 115.700 -0.324 0.000 2.474 254 S HA -0.044 4.523 4.470 0.162 0.000 0.235 254 S C 1.577 176.115 174.600 -0.103 0.000 0.997 254 S CA 0.762 58.858 58.200 -0.172 0.000 0.949 254 S CB -0.369 62.761 63.200 -0.117 0.000 0.766 254 S HN 0.515 nan 8.310 nan 0.000 0.517 255 E N 1.533 121.681 120.200 -0.088 0.000 2.474 255 E HA 0.202 4.649 4.350 0.162 0.000 0.195 255 E C -0.069 176.540 176.600 0.016 0.000 1.039 255 E CA -0.053 56.335 56.400 -0.020 0.000 0.881 255 E CB -0.204 29.499 29.700 0.006 0.000 0.970 255 E HN 0.515 nan 8.360 nan 0.000 0.486 256 N N 1.763 120.471 118.700 0.014 0.000 2.500 256 N HA 0.041 4.879 4.740 0.162 0.000 0.236 256 N C 0.685 176.203 175.510 0.012 0.000 1.022 256 N CA 0.036 53.123 53.050 0.063 0.000 0.935 256 N CB 0.631 39.234 38.487 0.194 0.000 1.147 256 N HN -0.087 nan 8.380 nan 0.000 0.512 257 K N 2.557 122.967 120.400 0.017 0.000 2.097 257 K HA -0.097 4.320 4.320 0.162 0.000 0.206 257 K C 1.498 178.103 176.600 0.009 0.000 1.049 257 K CA 1.159 57.452 56.287 0.010 0.000 0.933 257 K CB 0.298 32.809 32.500 0.019 0.000 0.717 257 K HN 0.473 nan 8.250 nan 0.000 0.442 258 R N 0.409 120.918 120.500 0.016 0.000 2.090 258 R HA -0.014 4.423 4.340 0.162 0.000 0.228 258 R C 2.438 178.741 176.300 0.004 0.000 1.110 258 R CA 1.012 57.120 56.100 0.014 0.000 0.973 258 R CB -0.286 30.024 30.300 0.017 0.000 0.869 258 R HN 0.167 nan 8.270 nan 0.000 0.440 259 A N 0.813 123.632 122.820 -0.002 0.000 1.877 259 A HA -0.125 4.292 4.320 0.162 0.000 0.216 259 A C 2.339 179.880 177.584 -0.072 0.000 1.186 259 A CA 1.475 53.487 52.037 -0.042 0.000 0.620 259 A CB -0.640 18.328 19.000 -0.054 0.000 0.822 259 A HN 0.102 nan 8.150 nan 0.000 0.443 260 V N 0.342 120.215 119.914 -0.069 0.000 2.343 260 V HA -0.287 3.930 4.120 0.162 0.000 0.247 260 V C 2.668 178.756 176.094 -0.009 0.000 1.051 260 V CA 2.389 64.656 62.300 -0.054 0.000 1.036 260 V CB -0.924 30.871 31.823 -0.047 0.000 0.654 260 V HN 0.726 nan 8.190 nan 0.000 0.451 261 R N 0.282 120.783 120.500 0.002 0.000 2.080 261 R HA -0.211 4.227 4.340 0.162 0.000 0.236 261 R C 2.521 178.835 176.300 0.023 0.000 1.137 261 R CA 1.950 58.061 56.100 0.019 0.000 0.943 261 R CB -0.302 30.009 30.300 0.020 0.000 0.846 261 R HN 0.415 nan 8.270 nan 0.000 0.431 262 R N 0.168 120.677 120.500 0.015 0.000 2.096 262 R HA -0.188 4.249 4.340 0.162 0.000 0.240 262 R C 2.404 178.725 176.300 0.036 0.000 1.139 262 R CA 1.763 57.877 56.100 0.023 0.000 0.952 262 R CB -0.662 29.650 30.300 0.020 0.000 0.854 262 R HN 0.229 nan 8.270 nan 0.000 0.436 263 L N 1.201 122.440 121.223 0.026 0.000 2.012 263 L HA -0.184 4.253 4.340 0.162 0.000 0.210 263 L C 2.418 179.347 176.870 0.098 0.000 1.073 263 L CA 1.795 56.670 54.840 0.058 0.000 0.748 263 L CB -0.508 41.564 42.059 0.021 0.000 0.891 263 L HN 0.049 nan 8.230 nan 0.000 0.431 264 R N -1.415 119.135 120.500 0.083 0.000 2.081 264 R HA -0.155 4.282 4.340 0.162 0.000 0.235 264 R C 2.012 178.370 176.300 0.097 0.000 1.131 264 R CA 1.987 58.149 56.100 0.103 0.000 0.960 264 R CB -0.389 29.958 30.300 0.079 0.000 0.856 264 R HN 0.430 nan 8.270 nan 0.000 0.436 265 T N 0.541 115.137 114.554 0.069 0.000 2.746 265 T HA -0.092 4.356 4.350 0.162 0.000 0.267 265 T C 1.802 176.537 174.700 0.058 0.000 1.039 265 T CA 1.319 63.453 62.100 0.056 0.000 1.142 265 T CB -0.260 68.632 68.868 0.039 0.000 0.866 265 T HN 0.459 nan 8.240 nan 0.000 0.444 266 A N 0.568 123.424 122.820 0.060 0.000 1.902 266 A HA -0.115 4.303 4.320 0.162 0.000 0.217 266 A C 2.715 180.349 177.584 0.083 0.000 1.181 266 A CA 1.427 53.495 52.037 0.052 0.000 0.623 266 A CB -1.332 17.690 19.000 0.038 0.000 0.818 266 A HN 0.613 nan 8.150 nan 0.000 0.443 267 C N -0.291 119.094 119.300 0.142 0.000 2.413 267 C HA -0.101 4.457 4.460 0.162 0.000 0.276 267 C C 2.833 177.917 174.990 0.157 0.000 1.236 267 C CA 1.576 60.728 59.018 0.222 0.000 1.735 267 C CB -1.010 26.913 27.740 0.305 0.000 2.031 267 C HN 0.880 nan 8.230 nan 0.000 0.474 268 E N 1.454 121.729 120.200 0.125 0.000 2.150 268 E HA -0.201 4.247 4.350 0.162 0.000 0.193 268 E C 2.078 178.708 176.600 0.050 0.000 0.985 268 E CA 1.379 57.840 56.400 0.100 0.000 0.814 268 E CB -0.659 29.102 29.700 0.101 0.000 0.752 268 E HN 0.578 nan 8.360 nan 0.000 0.466 269 R N 0.158 120.682 120.500 0.040 0.000 2.066 269 R HA -0.031 4.407 4.340 0.162 0.000 0.232 269 R C 2.276 178.571 176.300 -0.008 0.000 1.131 269 R CA 1.500 57.607 56.100 0.012 0.000 0.955 269 R CB -0.536 29.771 30.300 0.011 0.000 0.851 269 R HN 0.302 nan 8.270 nan 0.000 0.432 270 A N 1.653 124.477 122.820 0.007 0.000 1.883 270 A HA -0.251 4.166 4.320 0.162 0.000 0.217 270 A C 2.088 179.609 177.584 -0.106 0.000 1.186 270 A CA 1.851 53.881 52.037 -0.013 0.000 0.624 270 A CB -0.633 18.403 19.000 0.060 0.000 0.822 270 A HN 0.452 nan 8.150 nan 0.000 0.444 271 K N -0.369 119.940 120.400 -0.152 0.000 2.059 271 K HA -0.245 4.172 4.320 0.162 0.000 0.212 271 K C 2.254 178.706 176.600 -0.248 0.000 1.050 271 K CA 1.833 57.895 56.287 -0.375 0.000 0.927 271 K CB -0.249 32.134 32.500 -0.195 0.000 0.714 271 K HN 0.482 nan 8.250 nan 0.000 0.447 272 R N -0.206 120.231 120.500 -0.105 0.000 2.073 272 R HA -0.082 4.355 4.340 0.162 0.000 0.234 272 R C 2.437 178.693 176.300 -0.072 0.000 1.134 272 R CA 1.905 57.966 56.100 -0.064 0.000 0.952 272 R CB -0.637 29.645 30.300 -0.030 0.000 0.850 272 R HN 0.315 nan 8.270 nan 0.000 0.433 273 T N 2.090 116.601 114.554 -0.071 0.000 2.699 273 T HA -0.123 4.325 4.350 0.162 0.000 0.268 273 T C 1.817 176.472 174.700 -0.075 0.000 1.036 273 T CA 1.145 63.209 62.100 -0.060 0.000 1.147 273 T CB -0.190 68.650 68.868 -0.047 0.000 0.862 273 T HN 0.172 nan 8.240 nan 0.000 0.446 274 L N 1.004 122.149 121.223 -0.130 0.000 2.450 274 L HA -0.027 4.410 4.340 0.162 0.000 0.224 274 L C 2.441 179.256 176.870 -0.090 0.000 1.149 274 L CA 0.555 55.314 54.840 -0.136 0.000 0.816 274 L CB -0.434 41.461 42.059 -0.274 0.000 0.932 274 L HN 0.221 nan 8.230 nan 0.000 0.449 275 S N -0.970 114.681 115.700 -0.083 0.000 2.496 275 S HA -0.049 4.519 4.470 0.162 0.000 0.224 275 S C 1.836 176.419 174.600 -0.028 0.000 0.996 275 S CA 1.071 59.246 58.200 -0.042 0.000 0.927 275 S CB 0.146 63.326 63.200 -0.034 0.000 0.774 275 S HN 0.614 nan 8.310 nan 0.000 0.524 276 S N -0.187 115.495 115.700 -0.029 0.000 2.687 276 S HA 0.308 4.875 4.470 0.162 0.000 0.247 276 S C 0.434 175.024 174.600 -0.016 0.000 1.050 276 S CA -0.487 57.701 58.200 -0.020 0.000 1.063 276 S CB 0.446 63.635 63.200 -0.018 0.000 1.039 276 S HN 0.273 nan 8.310 nan 0.000 0.580 277 S N 1.061 116.749 115.700 -0.020 0.000 2.704 277 S HA 0.582 5.149 4.470 0.162 0.000 0.296 277 S C 0.364 174.959 174.600 -0.009 0.000 1.138 277 S CA -0.164 58.029 58.200 -0.013 0.000 0.875 277 S CB 1.282 64.474 63.200 -0.013 0.000 1.151 277 S HN 0.296 nan 8.310 nan 0.000 0.500 278 T N -1.880 112.674 114.554 0.001 0.000 3.069 278 T HA 0.232 4.680 4.350 0.162 0.000 0.252 278 T C 0.211 174.922 174.700 0.018 0.000 1.053 278 T CA -0.123 61.985 62.100 0.012 0.000 0.964 278 T CB -0.320 68.557 68.868 0.014 0.000 1.005 278 T HN 0.709 nan 8.240 nan 0.000 0.532 279 Q N 0.595 120.402 119.800 0.011 0.000 2.482 279 Q HA 0.757 5.194 4.340 0.162 0.000 0.286 279 Q C -2.090 173.916 176.000 0.010 0.000 1.007 279 Q CA -1.278 54.537 55.803 0.021 0.000 0.801 279 Q CB 1.692 30.445 28.738 0.025 0.000 1.455 279 Q HN 0.190 nan 8.270 nan 0.000 0.398 280 A N 0.883 123.717 122.820 0.024 0.000 2.455 280 A HA 0.769 5.186 4.320 0.162 0.000 0.300 280 A C -1.052 176.546 177.584 0.024 0.000 1.040 280 A CA -0.552 51.492 52.037 0.013 0.000 0.697 280 A CB 1.937 20.941 19.000 0.006 0.000 1.265 280 A HN 0.608 nan 8.150 nan 0.000 0.407 281 S N 0.783 116.476 115.700 -0.011 0.000 2.509 281 S HA 0.760 5.327 4.470 0.162 0.000 0.297 281 S C -0.573 173.981 174.600 -0.075 0.000 1.118 281 S CA -0.283 57.892 58.200 -0.041 0.000 1.074 281 S CB 0.864 64.029 63.200 -0.060 0.000 1.038 281 S HN 0.528 nan 8.310 nan 0.000 0.498 282 I N 2.244 122.738 120.570 -0.127 0.000 2.499 282 I HA 0.352 4.619 4.170 0.162 0.000 0.288 282 I C -0.609 175.404 176.117 -0.173 0.000 1.048 282 I CA -0.337 60.871 61.300 -0.153 0.000 1.062 282 I CB 2.075 39.945 38.000 -0.216 0.000 1.238 282 I HN 0.533 nan 8.210 nan 0.000 0.426 283 E N 7.272 127.388 120.200 -0.140 0.000 2.182 283 E HA 0.528 4.975 4.350 0.162 0.000 0.258 283 E C -1.101 175.540 176.600 0.068 0.000 0.879 283 E CA -0.431 55.904 56.400 -0.108 0.000 0.754 283 E CB 2.316 31.730 29.700 -0.476 0.000 1.162 283 E HN 0.430 nan 8.360 nan 0.000 0.419 284 I N 2.736 123.442 120.570 0.228 0.000 2.390 284 I HA 0.206 4.473 4.170 0.162 0.000 0.283 284 I C -0.358 175.919 176.117 0.268 0.000 1.016 284 I CA -0.868 60.557 61.300 0.207 0.000 1.151 284 I CB 1.115 39.230 38.000 0.191 0.000 1.293 284 I HN 0.311 nan 8.210 nan 0.000 0.458 285 D N 4.052 124.587 120.400 0.224 0.000 2.389 285 D HA 0.023 4.760 4.640 0.162 0.000 0.247 285 D C 0.723 177.088 176.300 0.108 0.000 1.128 285 D CA 0.696 54.807 54.000 0.184 0.000 0.884 285 D CB 1.033 41.924 40.800 0.153 0.000 1.194 285 D HN 0.572 nan 8.370 nan 0.000 0.441 286 S N 1.382 117.126 115.700 0.074 0.000 3.608 286 S HA -0.219 4.349 4.470 0.162 0.000 0.382 286 S C 0.890 175.521 174.600 0.051 0.000 0.945 286 S CA 0.167 58.394 58.200 0.046 0.000 1.256 286 S CB -1.024 62.193 63.200 0.028 0.000 0.913 286 S HN 0.483 nan 8.310 nan 0.000 0.518 287 L N 1.729 122.998 121.223 0.077 0.000 2.044 287 L HA 0.381 4.818 4.340 0.162 0.000 0.205 287 L C 0.372 177.251 176.870 0.015 0.000 1.075 287 L CA 1.884 56.739 54.840 0.024 0.000 0.747 287 L CB 0.064 42.112 42.059 -0.019 0.000 0.903 287 L HN 0.748 nan 8.230 nan 0.000 0.435 288 Y N -0.154 120.067 120.300 -0.131 0.000 2.441 288 Y HA 0.289 4.937 4.550 0.164 0.000 0.334 288 Y C -0.033 175.872 175.900 0.008 0.000 1.061 288 Y CA -1.391 56.635 58.100 -0.124 0.000 1.032 288 Y CB 0.918 39.187 38.460 -0.318 0.000 1.266 288 Y HN 0.310 nan 8.280 nan 0.000 0.441 289 E N 3.947 123.868 120.200 -0.464 0.000 2.365 289 E HA -0.288 4.159 4.350 0.162 0.000 0.237 289 E C 1.061 177.599 176.600 -0.103 0.000 1.238 289 E CA 1.157 57.377 56.400 -0.301 0.000 0.718 289 E CB -1.258 28.253 29.700 -0.315 0.000 1.218 289 E HN 1.269 nan 8.360 nan 0.000 0.387 290 G N -0.455 108.306 108.800 -0.065 0.000 2.162 290 G HA2 -0.332 3.725 3.960 0.162 0.000 0.260 290 G HA3 -0.332 3.725 3.960 0.162 0.000 0.260 290 G C 0.287 175.183 174.900 -0.006 0.000 0.976 290 G CA 0.372 45.456 45.100 -0.027 0.000 0.655 290 G HN 0.405 nan 8.290 nan 0.000 0.533 291 I N 1.952 122.540 120.570 0.031 0.000 2.325 291 I HA 0.270 4.538 4.170 0.162 0.000 0.291 291 I C -0.117 176.029 176.117 0.048 0.000 1.019 291 I CA -0.885 60.416 61.300 0.001 0.000 1.302 291 I CB 0.809 38.785 38.000 -0.039 0.000 1.401 291 I HN -0.048 nan 8.210 nan 0.000 0.485 292 D N 5.698 126.062 120.400 -0.060 0.000 2.372 292 D HA 0.086 4.823 4.640 0.162 0.000 0.243 292 D C -0.667 175.657 176.300 0.040 0.000 1.121 292 D CA 0.297 54.244 54.000 -0.089 0.000 0.898 292 D CB 1.159 41.703 40.800 -0.425 0.000 1.202 292 D HN 0.218 nan 8.370 nan 0.000 0.428 293 F N 3.420 123.381 119.950 0.018 0.000 2.434 293 F HA 0.221 4.845 4.527 0.161 0.000 0.367 293 F C -1.545 174.409 175.800 0.257 0.000 1.093 293 F CA -0.920 57.176 58.000 0.161 0.000 1.085 293 F CB 0.198 39.348 39.000 0.250 0.000 1.322 293 F HN 0.071 nan 8.300 nan 0.000 0.452 294 Y N 3.426 123.590 120.300 -0.227 0.000 2.331 294 Y HA 0.649 5.296 4.550 0.162 0.000 0.338 294 Y C 0.563 176.189 175.900 -0.457 0.000 0.992 294 Y CA -1.298 56.620 58.100 -0.302 0.000 1.121 294 Y CB 1.530 39.919 38.460 -0.118 0.000 1.184 294 Y HN 0.527 nan 8.280 nan 0.000 0.469 295 T N 1.302 115.651 114.554 -0.341 0.000 2.739 295 T HA 0.732 5.180 4.350 0.162 0.000 0.303 295 T C -1.200 173.428 174.700 -0.122 0.000 1.389 295 T CA -0.518 61.401 62.100 -0.300 0.000 1.001 295 T CB 1.211 69.713 68.868 -0.610 0.000 1.436 295 T HN 0.685 nan 8.240 nan 0.000 0.500 296 S N 1.099 116.835 115.700 0.060 0.000 2.618 296 S HA 0.851 5.418 4.470 0.162 0.000 0.277 296 S C -1.444 173.327 174.600 0.285 0.000 1.138 296 S CA -0.823 57.452 58.200 0.125 0.000 0.844 296 S CB 1.663 64.904 63.200 0.067 0.000 1.127 296 S HN 0.938 nan 8.310 nan 0.000 0.474 297 I N 2.122 122.837 120.570 0.242 0.000 2.610 297 I HA 0.433 4.701 4.170 0.162 0.000 0.289 297 I C -0.318 175.870 176.117 0.119 0.000 1.163 297 I CA -0.393 61.040 61.300 0.222 0.000 1.044 297 I CB 2.191 40.371 38.000 0.301 0.000 1.251 297 I HN 1.082 nan 8.210 nan 0.000 0.424 298 T N 2.692 117.298 114.554 0.085 0.000 2.868 298 T HA 0.259 4.707 4.350 0.162 0.000 0.292 298 T C 1.121 175.871 174.700 0.083 0.000 1.028 298 T CA -0.371 61.769 62.100 0.065 0.000 1.059 298 T CB 1.525 70.423 68.868 0.050 0.000 0.991 298 T HN 0.809 nan 8.240 nan 0.000 0.531 299 R N 1.216 121.761 120.500 0.075 0.000 2.096 299 R HA -0.142 4.296 4.340 0.162 0.000 0.240 299 R C 2.523 178.912 176.300 0.149 0.000 1.139 299 R CA 1.929 58.101 56.100 0.120 0.000 0.952 299 R CB -1.125 29.223 30.300 0.079 0.000 0.854 299 R HN 0.850 nan 8.270 nan 0.000 0.436 300 A N 0.530 123.398 122.820 0.080 0.000 1.908 300 A HA -0.205 4.212 4.320 0.162 0.000 0.218 300 A C 2.187 179.778 177.584 0.012 0.000 1.181 300 A CA 1.742 53.807 52.037 0.046 0.000 0.627 300 A CB -0.574 18.441 19.000 0.024 0.000 0.818 300 A HN 0.366 nan 8.150 nan 0.000 0.445 301 R N -1.072 119.431 120.500 0.005 0.000 2.096 301 R HA -0.108 4.329 4.340 0.162 0.000 0.235 301 R C 1.757 177.991 176.300 -0.110 0.000 1.127 301 R CA 1.790 57.847 56.100 -0.072 0.000 0.968 301 R CB -0.906 29.337 30.300 -0.096 0.000 0.861 301 R HN 0.491 nan 8.270 nan 0.000 0.440 302 F N 1.480 121.340 119.950 -0.150 0.000 2.095 302 F HA -0.159 4.466 4.527 0.164 0.000 0.298 302 F C 1.720 177.425 175.800 -0.159 0.000 1.104 302 F CA 2.103 60.019 58.000 -0.140 0.000 1.232 302 F CB -0.342 38.637 39.000 -0.034 0.000 0.987 302 F HN 0.146 nan 8.300 nan 0.000 0.475 303 E N -0.126 119.985 120.200 -0.147 0.000 2.085 303 E HA -0.295 4.152 4.350 0.162 0.000 0.194 303 E C 2.195 178.584 176.600 -0.353 0.000 0.994 303 E CA 1.514 57.790 56.400 -0.208 0.000 0.801 303 E CB -0.365 29.365 29.700 0.050 0.000 0.743 303 E HN 0.636 nan 8.360 nan 0.000 0.453 304 E N 0.960 121.018 120.200 -0.237 0.000 2.051 304 E HA -0.208 4.240 4.350 0.162 0.000 0.192 304 E C 2.104 178.524 176.600 -0.300 0.000 0.991 304 E CA 0.883 57.151 56.400 -0.219 0.000 0.799 304 E CB -0.073 29.542 29.700 -0.142 0.000 0.748 304 E HN 0.204 nan 8.360 nan 0.000 0.449 305 L N 0.355 121.363 121.223 -0.359 0.000 2.187 305 L HA -0.160 4.277 4.340 0.162 0.000 0.213 305 L C 1.359 177.959 176.870 -0.450 0.000 1.100 305 L CA 1.247 55.874 54.840 -0.356 0.000 0.765 305 L CB -0.255 41.591 42.059 -0.354 0.000 0.904 305 L HN 0.166 nan 8.230 nan 0.000 0.437 306 N N -1.082 117.170 118.700 -0.748 0.000 2.203 306 N HA 0.180 5.017 4.740 0.162 0.000 0.207 306 N C 1.627 176.568 175.510 -0.949 0.000 1.130 306 N CA 0.421 52.854 53.050 -1.029 0.000 0.861 306 N CB 0.438 37.726 38.487 -1.998 0.000 1.005 306 N HN 0.155 nan 8.380 nan 0.000 0.507 307 A N 1.817 124.294 122.820 -0.572 0.000 1.903 307 A HA -0.289 4.129 4.320 0.162 0.000 0.219 307 A C 1.888 179.354 177.584 -0.197 0.000 1.191 307 A CA 2.171 54.011 52.037 -0.329 0.000 0.638 307 A CB -0.513 18.369 19.000 -0.196 0.000 0.823 307 A HN 0.488 nan 8.150 nan 0.000 0.451 308 D N 0.463 120.763 120.400 -0.167 0.000 2.097 308 D HA -0.168 4.570 4.640 0.162 0.000 0.197 308 D C 1.954 178.231 176.300 -0.040 0.000 0.984 308 D CA 1.531 55.484 54.000 -0.078 0.000 0.826 308 D CB -0.955 39.806 40.800 -0.064 0.000 0.973 308 D HN 0.495 nan 8.370 nan 0.000 0.460 309 L N -0.732 120.450 121.223 -0.068 0.000 2.042 309 L HA -0.166 4.271 4.340 0.162 0.000 0.210 309 L C 2.807 179.779 176.870 0.170 0.000 1.076 309 L CA 1.048 55.928 54.840 0.066 0.000 0.749 309 L CB -0.583 41.570 42.059 0.156 0.000 0.893 309 L HN -0.089 nan 8.230 nan 0.000 0.432 310 F N 0.396 120.268 119.950 -0.130 0.000 2.113 310 F HA -0.155 4.459 4.527 0.146 0.000 0.297 310 F C 2.824 178.576 175.800 -0.081 0.000 1.103 310 F CA 1.252 59.152 58.000 -0.168 0.000 1.248 310 F CB -0.957 37.892 39.000 -0.252 0.000 0.999 310 F HN -0.023 nan 8.300 nan 0.000 0.475 311 R N 0.493 121.072 120.500 0.131 0.000 2.092 311 R HA -0.036 4.402 4.340 0.162 0.000 0.231 311 R C 2.408 178.750 176.300 0.070 0.000 1.119 311 R CA 1.288 57.433 56.100 0.075 0.000 0.970 311 R CB -1.123 29.204 30.300 0.045 0.000 0.864 311 R HN 0.269 nan 8.270 nan 0.000 0.440 312 G N -0.975 107.868 108.800 0.073 0.000 2.501 312 G HA2 -0.285 3.772 3.960 0.162 0.000 0.220 312 G HA3 -0.285 3.772 3.960 0.162 0.000 0.220 312 G C 1.302 176.263 174.900 0.102 0.000 1.114 312 G CA 1.305 46.453 45.100 0.079 0.000 0.757 312 G HN 0.561 nan 8.290 nan 0.000 0.559 313 T N -0.887 113.711 114.554 0.074 0.000 3.035 313 T HA 0.095 4.542 4.350 0.162 0.000 0.268 313 T C 2.261 177.123 174.700 0.269 0.000 1.109 313 T CA 0.540 62.663 62.100 0.038 0.000 1.119 313 T CB -0.171 68.594 68.868 -0.171 0.000 0.900 313 T HN 0.228 nan 8.240 nan 0.000 0.503 314 L N 0.658 121.952 121.223 0.119 0.000 2.291 314 L HA 0.039 4.477 4.340 0.162 0.000 0.214 314 L C 2.289 179.158 176.870 -0.002 0.000 1.120 314 L CA 0.774 55.593 54.840 -0.035 0.000 0.799 314 L CB -0.424 41.558 42.059 -0.128 0.000 0.925 314 L HN 0.178 nan 8.230 nan 0.000 0.446 315 D N 0.291 120.743 120.400 0.087 0.000 2.084 315 D HA -0.103 4.634 4.640 0.162 0.000 0.196 315 D C -0.380 175.967 176.300 0.078 0.000 0.985 315 D CA 1.144 55.193 54.000 0.082 0.000 0.826 315 D CB -1.558 39.292 40.800 0.084 0.000 0.978 315 D HN 0.178 nan 8.370 nan 0.000 0.456 316 P HA -0.109 nan 4.420 nan 0.000 0.218 316 P C 1.671 178.976 177.300 0.008 0.000 1.146 316 P CA 0.659 63.771 63.100 0.020 0.000 0.813 316 P CB 0.132 31.789 31.700 -0.071 0.000 0.778 317 V N -0.115 119.830 119.914 0.052 0.000 2.358 317 V HA -0.228 3.990 4.120 0.162 0.000 0.246 317 V C 2.275 178.406 176.094 0.061 0.000 1.047 317 V CA 1.784 64.110 62.300 0.043 0.000 1.035 317 V CB -1.016 30.772 31.823 -0.057 0.000 0.658 317 V HN 0.190 nan 8.190 nan 0.000 0.452 318 E N -0.246 119.986 120.200 0.054 0.000 2.077 318 E HA -0.212 4.236 4.350 0.162 0.000 0.193 318 E C 2.351 179.007 176.600 0.093 0.000 0.989 318 E CA 1.030 57.504 56.400 0.123 0.000 0.800 318 E CB -0.122 29.654 29.700 0.128 0.000 0.746 318 E HN 0.503 nan 8.360 nan 0.000 0.452 319 K N 0.491 120.929 120.400 0.062 0.000 2.009 319 K HA -0.148 4.269 4.320 0.162 0.000 0.210 319 K C 2.274 178.901 176.600 0.047 0.000 1.049 319 K CA 1.101 57.415 56.287 0.045 0.000 0.929 319 K CB -0.242 32.271 32.500 0.023 0.000 0.714 319 K HN 0.048 nan 8.250 nan 0.000 0.440 320 A N 1.565 124.411 122.820 0.044 0.000 1.917 320 A HA -0.182 4.235 4.320 0.162 0.000 0.219 320 A C 2.199 179.833 177.584 0.084 0.000 1.182 320 A CA 1.455 53.524 52.037 0.053 0.000 0.633 320 A CB -0.670 18.359 19.000 0.048 0.000 0.819 320 A HN 0.188 nan 8.150 nan 0.000 0.448 321 L N -1.455 119.837 121.223 0.115 0.000 2.005 321 L HA -0.159 4.278 4.340 0.162 0.000 0.207 321 L C 2.766 179.693 176.870 0.095 0.000 1.072 321 L CA 1.668 56.588 54.840 0.133 0.000 0.744 321 L CB -0.538 41.631 42.059 0.184 0.000 0.895 321 L HN 0.452 nan 8.230 nan 0.000 0.433 322 R N 0.470 121.019 120.500 0.082 0.000 2.115 322 R HA -0.239 4.198 4.340 0.162 0.000 0.239 322 R C 1.889 178.220 176.300 0.052 0.000 1.133 322 R CA 2.483 58.619 56.100 0.061 0.000 0.935 322 R CB -0.326 30.005 30.300 0.053 0.000 0.853 322 R HN 0.306 nan 8.270 nan 0.000 0.433 323 D N -0.332 120.097 120.400 0.049 0.000 2.218 323 D HA -0.099 4.639 4.640 0.162 0.000 0.204 323 D C 1.317 177.645 176.300 0.047 0.000 0.976 323 D CA 1.369 55.395 54.000 0.043 0.000 0.853 323 D CB -0.072 40.750 40.800 0.037 0.000 0.939 323 D HN 0.433 nan 8.370 nan 0.000 0.481 324 A N 0.097 122.951 122.820 0.057 0.000 2.251 324 A HA 0.034 4.452 4.320 0.162 0.000 0.209 324 A C 0.700 178.318 177.584 0.057 0.000 1.187 324 A CA 0.050 52.123 52.037 0.060 0.000 0.823 324 A CB -0.291 18.752 19.000 0.072 0.000 0.846 324 A HN 0.146 nan 8.150 nan 0.000 0.486 325 K N -1.221 119.212 120.400 0.054 0.000 3.077 325 K HA -0.166 4.251 4.320 0.162 0.000 0.264 325 K C -0.835 175.798 176.600 0.054 0.000 1.008 325 K CA 0.715 57.031 56.287 0.049 0.000 0.740 325 K CB -1.847 30.677 32.500 0.039 0.000 1.273 325 K HN 0.547 nan 8.250 nan 0.000 0.477 326 L N 0.086 121.350 121.223 0.068 0.000 2.354 326 L HA 0.434 4.872 4.340 0.162 0.000 0.269 326 L C 0.117 177.037 176.870 0.084 0.000 1.005 326 L CA -1.231 53.655 54.840 0.076 0.000 0.819 326 L CB 1.649 43.764 42.059 0.094 0.000 1.311 326 L HN -0.045 nan 8.230 nan 0.000 0.423 327 D N 0.354 120.795 120.400 0.069 0.000 2.225 327 D HA 0.139 4.876 4.640 0.162 0.000 0.249 327 D C 0.728 177.088 176.300 0.100 0.000 1.052 327 D CA -0.448 53.589 54.000 0.061 0.000 0.909 327 D CB 1.742 42.557 40.800 0.025 0.000 1.186 327 D HN 0.451 nan 8.370 nan 0.000 0.431 328 K N -0.519 119.943 120.400 0.102 0.000 2.281 328 K HA -0.165 4.253 4.320 0.162 0.000 0.203 328 K C 1.267 178.010 176.600 0.238 0.000 1.046 328 K CA 1.488 57.917 56.287 0.236 0.000 0.938 328 K CB -0.137 32.317 32.500 -0.076 0.000 0.737 328 K HN 0.218 nan 8.250 nan 0.000 0.458 329 S N 0.791 116.535 115.700 0.072 0.000 2.453 329 S HA -0.126 4.442 4.470 0.162 0.000 0.231 329 S C 1.647 176.217 174.600 -0.050 0.000 1.005 329 S CA 0.606 58.816 58.200 0.016 0.000 0.949 329 S CB -0.253 62.936 63.200 -0.019 0.000 0.774 329 S HN 0.468 nan 8.310 nan 0.000 0.510 330 Q N 0.330 120.112 119.800 -0.030 0.000 2.415 330 Q HA 0.344 4.781 4.340 0.162 0.000 0.206 330 Q C -0.481 175.424 176.000 -0.159 0.000 0.946 330 Q CA 0.050 55.793 55.803 -0.101 0.000 0.951 330 Q CB -0.168 28.574 28.738 0.006 0.000 1.026 330 Q HN 0.570 nan 8.270 nan 0.000 0.510 331 I N 0.922 121.423 120.570 -0.115 0.000 2.325 331 I HA 0.010 4.278 4.170 0.162 0.000 0.291 331 I C 1.086 177.045 176.117 -0.264 0.000 1.019 331 I CA -0.237 60.978 61.300 -0.142 0.000 1.302 331 I CB 0.784 38.678 38.000 -0.176 0.000 1.401 331 I HN 0.184 nan 8.210 nan 0.000 0.485 332 H N 3.768 122.788 119.070 -0.083 0.000 2.431 332 H HA 0.232 4.885 4.556 0.162 0.000 0.295 332 H C -0.224 175.038 175.328 -0.111 0.000 1.038 332 H CA 0.565 56.566 56.048 -0.078 0.000 1.360 332 H CB 0.676 30.405 29.762 -0.055 0.000 1.433 332 H HN 0.523 nan 8.280 nan 0.000 0.536 333 D N 0.397 120.788 120.400 -0.016 0.000 2.732 333 D HA 0.400 5.137 4.640 0.162 0.000 0.229 333 D C -0.641 175.559 176.300 -0.166 0.000 1.152 333 D CA -0.396 53.549 54.000 -0.092 0.000 0.854 333 D CB 3.115 43.881 40.800 -0.057 0.000 1.590 333 D HN -0.026 nan 8.370 nan 0.000 0.468 334 I N 1.334 121.779 120.570 -0.208 0.000 2.498 334 I HA 0.317 4.584 4.170 0.162 0.000 0.290 334 I C -0.602 175.399 176.117 -0.194 0.000 1.032 334 I CA -0.837 60.336 61.300 -0.213 0.000 1.073 334 I CB 2.347 40.176 38.000 -0.286 0.000 1.251 334 I HN -0.055 nan 8.210 nan 0.000 0.426 335 V N 6.793 126.633 119.914 -0.123 0.000 2.540 335 V HA 0.444 4.662 4.120 0.162 0.000 0.302 335 V C -0.143 175.948 176.094 -0.006 0.000 1.035 335 V CA -0.647 61.559 62.300 -0.157 0.000 0.873 335 V CB 2.033 33.797 31.823 -0.099 0.000 0.992 335 V HN 0.458 nan 8.190 nan 0.000 0.428 336 L N 5.288 126.506 121.223 -0.009 0.000 2.264 336 L HA 0.645 5.082 4.340 0.162 0.000 0.289 336 L C -0.599 176.364 176.870 0.156 0.000 1.044 336 L CA -0.466 54.441 54.840 0.112 0.000 0.807 336 L CB 1.515 43.611 42.059 0.062 0.000 1.192 336 L HN 0.362 nan 8.230 nan 0.000 0.425 337 V N 1.870 121.899 119.914 0.192 0.000 2.735 337 V HA 0.907 5.124 4.120 0.162 0.000 0.310 337 V C 0.251 176.438 176.094 0.154 0.000 1.061 337 V CA -0.462 61.928 62.300 0.150 0.000 0.913 337 V CB 1.748 33.642 31.823 0.117 0.000 1.005 337 V HN 0.985 nan 8.190 nan 0.000 0.428 338 G N 2.727 111.595 108.800 0.114 0.000 2.712 338 G HA2 0.189 4.247 3.960 0.162 0.000 0.686 338 G HA3 0.189 4.247 3.960 0.162 0.000 0.686 338 G C 0.654 175.613 174.900 0.099 0.000 1.181 338 G CA -0.103 45.060 45.100 0.105 0.000 0.762 338 G HN 1.378 nan 8.290 nan 0.000 0.641 339 G N 0.022 108.865 108.800 0.072 0.000 2.432 339 G HA2 0.023 4.081 3.960 0.162 0.000 0.219 339 G HA3 0.023 4.081 3.960 0.162 0.000 0.219 339 G C 1.999 176.955 174.900 0.094 0.000 1.135 339 G CA 1.983 47.117 45.100 0.058 0.000 0.767 339 G HN 1.379 nan 8.290 nan 0.000 0.550 340 S N 0.342 116.125 115.700 0.138 0.000 2.481 340 S HA -0.085 4.482 4.470 0.162 0.000 0.231 340 S C 2.471 177.171 174.600 0.167 0.000 0.996 340 S CA 1.451 59.774 58.200 0.205 0.000 0.942 340 S CB -0.268 63.110 63.200 0.297 0.000 0.768 340 S HN 0.706 nan 8.310 nan 0.000 0.520 341 T N -0.089 114.561 114.554 0.159 0.000 3.163 341 T HA 0.106 4.553 4.350 0.162 0.000 0.260 341 T C 1.360 176.083 174.700 0.038 0.000 1.156 341 T CA 0.280 62.456 62.100 0.127 0.000 1.072 341 T CB -0.250 68.734 68.868 0.193 0.000 0.937 341 T HN 0.272 nan 8.240 nan 0.000 0.528 342 R N 0.275 120.799 120.500 0.040 0.000 2.276 342 R HA 0.273 4.710 4.340 0.162 0.000 0.203 342 R C 0.371 176.660 176.300 -0.018 0.000 1.017 342 R CA 0.177 56.283 56.100 0.010 0.000 1.010 342 R CB -0.295 30.016 30.300 0.018 0.000 0.900 342 R HN 0.483 nan 8.270 nan 0.000 0.469 343 I N 2.633 123.180 120.570 -0.039 0.000 2.581 343 I HA -0.005 4.262 4.170 0.162 0.000 0.285 343 I C -1.506 174.531 176.117 -0.134 0.000 1.129 343 I CA -1.582 59.665 61.300 -0.090 0.000 1.397 343 I CB 0.983 38.860 38.000 -0.204 0.000 1.399 343 I HN -0.179 nan 8.210 nan 0.000 0.537 344 P HA -0.195 nan 4.420 nan 0.000 0.215 344 P C 1.501 178.734 177.300 -0.111 0.000 1.153 344 P CA 1.039 64.094 63.100 -0.074 0.000 0.853 344 P CB 0.199 31.882 31.700 -0.028 0.000 0.788 345 K N 0.163 120.486 120.400 -0.129 0.000 2.063 345 K HA -0.097 4.321 4.320 0.162 0.000 0.208 345 K C 1.979 178.425 176.600 -0.257 0.000 1.048 345 K CA 1.387 57.589 56.287 -0.142 0.000 0.928 345 K CB -1.268 31.208 32.500 -0.039 0.000 0.713 345 K HN 0.085 nan 8.250 nan 0.000 0.442 346 I N 0.494 120.791 120.570 -0.455 0.000 2.226 346 I HA -0.327 3.940 4.170 0.162 0.000 0.245 346 I C 2.275 178.203 176.117 -0.314 0.000 1.100 346 I CA 1.431 62.478 61.300 -0.423 0.000 1.374 346 I CB -0.326 37.397 38.000 -0.462 0.000 1.057 346 I HN 0.326 nan 8.210 nan 0.000 0.413 347 Q N 0.513 120.164 119.800 -0.248 0.000 2.170 347 Q HA -0.258 4.179 4.340 0.162 0.000 0.203 347 Q C 2.167 178.086 176.000 -0.134 0.000 0.976 347 Q CA 1.506 57.192 55.803 -0.196 0.000 0.858 347 Q CB -0.109 28.549 28.738 -0.133 0.000 0.907 347 Q HN 0.431 nan 8.270 nan 0.000 0.433 348 K N 0.891 121.226 120.400 -0.109 0.000 2.116 348 K HA -0.067 4.350 4.320 0.162 0.000 0.203 348 K C 1.854 178.431 176.600 -0.039 0.000 1.052 348 K CA 0.526 56.779 56.287 -0.057 0.000 0.952 348 K CB 0.053 32.528 32.500 -0.042 0.000 0.729 348 K HN 0.082 nan 8.250 nan 0.000 0.446 349 L N 0.734 121.917 121.223 -0.065 0.000 2.083 349 L HA -0.146 4.291 4.340 0.162 0.000 0.209 349 L C 2.334 179.198 176.870 -0.011 0.000 1.083 349 L CA 0.516 55.337 54.840 -0.031 0.000 0.752 349 L CB -0.335 41.694 42.059 -0.048 0.000 0.899 349 L HN 0.233 nan 8.230 nan 0.000 0.433 350 L N -0.360 120.811 121.223 -0.086 0.000 2.095 350 L HA -0.153 4.284 4.340 0.162 0.000 0.204 350 L C 2.534 179.503 176.870 0.165 0.000 1.080 350 L CA 1.560 56.381 54.840 -0.032 0.000 0.759 350 L CB -0.475 41.414 42.059 -0.282 0.000 0.914 350 L HN 0.229 nan 8.230 nan 0.000 0.439 351 Q N -0.779 119.056 119.800 0.060 0.000 2.170 351 Q HA -0.202 4.235 4.340 0.162 0.000 0.203 351 Q C 1.494 177.559 176.000 0.109 0.000 0.976 351 Q CA 2.022 57.873 55.803 0.081 0.000 0.858 351 Q CB -0.022 28.721 28.738 0.009 0.000 0.907 351 Q HN 0.490 nan 8.270 nan 0.000 0.433 352 D N -0.702 119.750 120.400 0.087 0.000 2.197 352 D HA -0.077 4.660 4.640 0.162 0.000 0.212 352 D C 1.387 177.728 176.300 0.068 0.000 0.963 352 D CA 0.698 54.736 54.000 0.063 0.000 0.864 352 D CB -0.453 40.368 40.800 0.036 0.000 1.009 352 D HN 0.308 nan 8.370 nan 0.000 0.479 353 F N 0.917 120.816 119.950 -0.086 0.000 2.087 353 F HA -0.209 4.426 4.527 0.179 0.000 0.299 353 F C 1.031 176.649 175.800 -0.303 0.000 1.100 353 F CA 1.307 59.176 58.000 -0.218 0.000 1.226 353 F CB -0.285 38.527 39.000 -0.314 0.000 0.983 353 F HN -0.168 nan 8.300 nan 0.000 0.479 354 F N 2.219 122.291 119.950 0.202 0.000 2.913 354 F HA 0.192 4.813 4.527 0.157 0.000 0.306 354 F C 1.039 176.825 175.800 -0.023 0.000 1.205 354 F CA 0.041 58.077 58.000 0.060 0.000 1.359 354 F CB -1.238 37.842 39.000 0.133 0.000 1.260 354 F HN 0.093 nan 8.300 nan 0.000 0.545 355 N N 1.044 119.755 118.700 0.019 0.000 2.650 355 N HA -0.264 4.573 4.740 0.162 0.000 0.249 355 N C 1.282 176.808 175.510 0.028 0.000 1.155 355 N CA 0.913 53.961 53.050 -0.002 0.000 0.747 355 N CB -0.743 37.731 38.487 -0.022 0.000 1.132 355 N HN 0.793 nan 8.380 nan 0.000 0.564 356 G N -2.337 106.499 108.800 0.060 0.000 2.163 356 G HA2 -0.207 3.851 3.960 0.162 0.000 0.213 356 G HA3 -0.207 3.851 3.960 0.162 0.000 0.213 356 G C 0.140 175.067 174.900 0.046 0.000 0.991 356 G CA 0.765 45.891 45.100 0.043 0.000 0.653 356 G HN 0.788 nan 8.290 nan 0.000 0.518 357 K N 0.155 120.604 120.400 0.081 0.000 2.489 357 K HA 0.656 5.073 4.320 0.162 0.000 0.278 357 K C 0.714 177.318 176.600 0.008 0.000 1.000 357 K CA 1.581 57.892 56.287 0.040 0.000 1.012 357 K CB -0.545 31.979 32.500 0.041 0.000 0.903 357 K HN 2.020 nan 8.250 nan 0.000 0.485 358 E N 0.905 121.090 120.200 -0.025 0.000 2.428 358 E HA 0.585 5.033 4.350 0.162 0.000 0.257 358 E C 0.189 176.740 176.600 -0.082 0.000 1.197 358 E CA 0.259 56.633 56.400 -0.044 0.000 0.974 358 E CB 0.137 29.812 29.700 -0.042 0.000 0.976 358 E HN 0.684 nan 8.360 nan 0.000 0.463 359 L N 1.094 122.260 121.223 -0.094 0.000 2.410 359 L HA 0.374 4.812 4.340 0.162 0.000 0.270 359 L C -0.206 176.556 176.870 -0.180 0.000 0.983 359 L CA -1.072 53.684 54.840 -0.140 0.000 0.822 359 L CB 2.178 44.164 42.059 -0.121 0.000 1.285 359 L HN 0.546 nan 8.230 nan 0.000 0.409 360 N N 3.828 122.342 118.700 -0.310 0.000 2.399 360 N HA 0.097 4.934 4.740 0.162 0.000 0.259 360 N C 0.159 175.390 175.510 -0.466 0.000 1.160 360 N CA -0.002 52.698 53.050 -0.583 0.000 0.946 360 N CB 1.067 38.862 38.487 -1.152 0.000 1.156 360 N HN 0.703 nan 8.380 nan 0.000 0.489 361 K N -0.694 119.643 120.400 -0.105 0.000 2.585 361 K HA 0.203 4.620 4.320 0.162 0.000 0.210 361 K C 0.674 177.380 176.600 0.176 0.000 1.294 361 K CA -0.299 56.031 56.287 0.072 0.000 1.025 361 K CB 0.072 32.572 32.500 -0.001 0.000 1.076 361 K HN -0.024 nan 8.250 nan 0.000 0.613 362 S N 1.423 117.276 115.700 0.255 0.000 2.399 362 S HA 0.088 4.655 4.470 0.162 0.000 0.231 362 S C 0.905 175.526 174.600 0.035 0.000 1.022 362 S CA 0.516 58.799 58.200 0.137 0.000 0.983 362 S CB -0.277 63.002 63.200 0.132 0.000 0.803 362 S HN 0.293 nan 8.310 nan 0.000 0.480 363 I N 2.686 123.231 120.570 -0.041 0.000 2.496 363 I HA 0.060 4.327 4.170 0.162 0.000 0.285 363 I C 0.546 176.638 176.117 -0.043 0.000 1.080 363 I CA -0.325 60.842 61.300 -0.223 0.000 1.404 363 I CB 0.174 37.765 38.000 -0.682 0.000 1.403 363 I HN 0.136 nan 8.210 nan 0.000 0.539 364 N N 8.733 127.416 118.700 -0.029 0.000 2.160 364 N HA -0.074 4.764 4.740 0.162 0.000 0.283 364 N C -1.391 174.131 175.510 0.021 0.000 1.363 364 N CA -0.735 52.319 53.050 0.006 0.000 0.848 364 N CB 0.725 39.218 38.487 0.009 0.000 1.127 364 N HN 0.411 nan 8.380 nan 0.000 0.493 365 P HA -0.126 nan 4.420 nan 0.000 0.222 365 P C -0.003 177.331 177.300 0.057 0.000 1.147 365 P CA 1.024 64.166 63.100 0.071 0.000 0.790 365 P CB 0.290 32.041 31.700 0.084 0.000 0.780 366 D N 0.341 120.760 120.400 0.032 0.000 2.269 366 D HA -0.079 4.658 4.640 0.162 0.000 0.208 366 D C 1.478 177.794 176.300 0.026 0.000 0.963 366 D CA 0.990 54.999 54.000 0.016 0.000 0.864 366 D CB 0.052 40.837 40.800 -0.025 0.000 0.936 366 D HN 0.437 nan 8.370 nan 0.000 0.505 367 E N -0.107 120.114 120.200 0.034 0.000 2.511 367 E HA 0.237 4.685 4.350 0.162 0.000 0.209 367 E C 1.750 178.400 176.600 0.084 0.000 0.986 367 E CA -0.040 56.393 56.400 0.055 0.000 0.974 367 E CB 0.616 30.353 29.700 0.062 0.000 1.030 367 E HN 0.049 nan 8.360 nan 0.000 0.490 368 A N 1.205 124.053 122.820 0.047 0.000 1.972 368 A HA -0.123 4.295 4.320 0.162 0.000 0.219 368 A C 2.366 179.990 177.584 0.066 0.000 1.169 368 A CA 1.054 53.099 52.037 0.013 0.000 0.635 368 A CB -0.454 18.559 19.000 0.023 0.000 0.810 368 A HN 0.104 nan 8.150 nan 0.000 0.446 369 V N -0.290 119.658 119.914 0.057 0.000 2.307 369 V HA -0.194 4.023 4.120 0.162 0.000 0.245 369 V C 3.037 179.155 176.094 0.041 0.000 1.045 369 V CA 1.804 64.124 62.300 0.034 0.000 1.024 369 V CB -1.262 30.565 31.823 0.007 0.000 0.651 369 V HN 0.589 nan 8.190 nan 0.000 0.449 370 A N -1.070 121.780 122.820 0.050 0.000 1.933 370 A HA -0.268 4.149 4.320 0.162 0.000 0.218 370 A C 2.149 179.768 177.584 0.059 0.000 1.175 370 A CA 2.009 54.068 52.037 0.038 0.000 0.628 370 A CB -0.821 18.196 19.000 0.028 0.000 0.814 370 A HN 0.623 nan 8.150 nan 0.000 0.444 371 Y N 0.471 120.753 120.300 -0.032 0.000 2.053 371 Y HA -0.211 4.437 4.550 0.162 0.000 0.277 371 Y C 2.577 178.454 175.900 -0.038 0.000 1.159 371 Y CA 1.892 59.972 58.100 -0.032 0.000 1.125 371 Y CB -0.576 37.845 38.460 -0.065 0.000 0.969 371 Y HN 0.291 nan 8.280 nan 0.000 0.492 372 G N -0.799 108.147 108.800 0.244 0.000 2.402 372 G HA2 -0.244 3.813 3.960 0.162 0.000 0.216 372 G HA3 -0.244 3.813 3.960 0.162 0.000 0.216 372 G C 1.763 176.672 174.900 0.014 0.000 1.162 372 G CA 0.820 45.992 45.100 0.119 0.000 0.777 372 G HN 0.598 nan 8.290 nan 0.000 0.539 373 A N 1.184 124.003 122.820 -0.001 0.000 1.940 373 A HA 0.222 4.639 4.320 0.162 0.000 0.219 373 A C 2.790 180.350 177.584 -0.040 0.000 1.176 373 A CA 2.308 54.325 52.037 -0.033 0.000 0.631 373 A CB -0.718 18.264 19.000 -0.030 0.000 0.814 373 A HN 0.759 nan 8.150 nan 0.000 0.446 374 A N -0.649 122.148 122.820 -0.039 0.000 1.898 374 A HA 0.058 4.475 4.320 0.162 0.000 0.216 374 A C 2.225 179.765 177.584 -0.073 0.000 1.181 374 A CA 1.630 53.640 52.037 -0.045 0.000 0.620 374 A CB -0.872 18.091 19.000 -0.062 0.000 0.819 374 A HN 0.366 nan 8.150 nan 0.000 0.442 375 V N -0.212 119.619 119.914 -0.138 0.000 2.255 375 V HA -0.292 3.926 4.120 0.162 0.000 0.247 375 V C 2.757 178.705 176.094 -0.243 0.000 1.051 375 V CA 2.382 64.494 62.300 -0.313 0.000 1.018 375 V CB -0.785 30.902 31.823 -0.226 0.000 0.641 375 V HN 0.627 nan 8.190 nan 0.000 0.445 376 Q N 0.177 119.899 119.800 -0.130 0.000 2.124 376 Q HA -0.116 4.321 4.340 0.162 0.000 0.202 376 Q C 2.158 178.111 176.000 -0.079 0.000 0.977 376 Q CA 2.013 57.758 55.803 -0.095 0.000 0.850 376 Q CB -0.716 27.978 28.738 -0.074 0.000 0.901 376 Q HN 0.627 nan 8.270 nan 0.000 0.429 377 A N -0.090 122.691 122.820 -0.065 0.000 1.933 377 A HA -0.077 4.340 4.320 0.162 0.000 0.218 377 A C 2.217 179.782 177.584 -0.031 0.000 1.175 377 A CA 1.886 53.899 52.037 -0.039 0.000 0.628 377 A CB -0.968 18.017 19.000 -0.024 0.000 0.814 377 A HN 0.457 nan 8.150 nan 0.000 0.444 378 A N -0.389 122.406 122.820 -0.042 0.000 1.929 378 A HA 0.039 4.457 4.320 0.162 0.000 0.216 378 A C 2.076 179.638 177.584 -0.037 0.000 1.176 378 A CA 1.277 53.309 52.037 -0.009 0.000 0.628 378 A CB -0.505 18.531 19.000 0.060 0.000 0.816 378 A HN 0.470 nan 8.150 nan 0.000 0.444 379 I N -0.782 119.734 120.570 -0.091 0.000 2.315 379 I HA -0.193 4.074 4.170 0.162 0.000 0.248 379 I C 1.895 177.990 176.117 -0.036 0.000 1.117 379 I CA 0.755 62.013 61.300 -0.070 0.000 1.404 379 I CB -0.059 37.884 38.000 -0.094 0.000 1.071 379 I HN 0.203 nan 8.210 nan 0.000 0.419 380 L N -0.354 120.849 121.223 -0.033 0.000 2.418 380 L HA 0.101 4.538 4.340 0.162 0.000 0.218 380 L C 1.483 178.346 176.870 -0.012 0.000 1.125 380 L CA 0.918 55.745 54.840 -0.020 0.000 0.835 380 L CB -0.723 41.323 42.059 -0.022 0.000 0.953 380 L HN 0.057 nan 8.230 nan 0.000 0.454 381 S N 0.000 115.695 115.700 -0.009 0.000 2.498 381 S HA 0.000 4.567 4.470 0.162 0.000 0.327 381 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 381 S CB 0.000 63.202 63.200 0.003 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517