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 3dwn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGFQLNEFSS SGLGRAYSGE GAIADDAGNV SRNPALITMF DRPTFSAGAV DATA SEQUENCE YIDPDVNISG TSPSGRSLKA DNIAPTEWVP NMHFVAPIND QFGWGASITR DATA SEQUENCE NYGLATEFND TYAGGSVGGT TDLETMNLNL SGAYRLNNAW SFGLGFNAVY DATA SEQUENCE ARAKIERFAG DLGQLVAGQI MQSPAGQTQQ GQALAATANG IDSNTKIAHL DATA SEQUENCE NGNQWGFGWN AGILYELDKN NRYALTYRSE VKIDFKGNYS SDLNRAFNNY DATA SEQUENCE GLPIPTATGG ATQSGYLTLN LPEMWEVSGY NRVDPQWAIH YSLAYTSWSQ DATA SEQUENCE FQQLKATSTS GDTLFQKHEG FKDAYRIALG TTYYYDDNWT FRTGIAFDDS DATA SEQUENCE PVPAQNRSIS IPDQDRFWLS AGTTYAFNKD ASVDVGVSYM HGQSVKINEG DATA SEQUENCE PYQFESEGKA WLFGTNFNYA F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.381 177.584 -0.339 0.000 1.274 1 A CA 0.000 51.938 52.037 -0.165 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 G N 0.763 109.213 108.800 -0.583 0.000 2.596 2 G HA2 -0.181 3.786 3.960 0.012 0.000 0.304 2 G HA3 -0.181 3.786 3.960 0.012 0.000 0.304 2 G C 0.321 175.095 174.900 -0.211 0.000 1.189 2 G CA 1.419 46.051 45.100 -0.781 0.000 0.986 2 G HN 1.934 nan 8.290 nan 0.000 0.548 3 F N 0.592 120.557 119.950 0.024 0.000 2.835 3 F HA 0.681 5.215 4.527 0.012 0.000 0.342 3 F C 0.262 176.298 175.800 0.393 0.000 1.202 3 F CA 0.029 58.140 58.000 0.185 0.000 1.240 3 F CB 0.079 39.153 39.000 0.123 0.000 1.005 3 F HN 0.610 nan 8.300 nan 0.000 0.507 4 Q N 2.221 122.254 119.800 0.389 0.000 2.259 4 Q HA 0.648 4.995 4.340 0.012 0.000 0.246 4 Q C -1.370 174.623 176.000 -0.013 0.000 0.920 4 Q CA -0.473 55.437 55.803 0.179 0.000 0.895 4 Q CB 1.534 30.446 28.738 0.290 0.000 1.220 4 Q HN 0.654 nan 8.270 nan 0.000 0.439 5 L N 3.145 124.245 121.223 -0.205 0.000 2.381 5 L HA 0.440 4.787 4.340 0.012 0.000 0.268 5 L C 0.165 176.852 176.870 -0.305 0.000 0.997 5 L CA -0.735 53.990 54.840 -0.191 0.000 0.818 5 L CB 2.005 43.977 42.059 -0.144 0.000 1.310 5 L HN 0.750 nan 8.230 nan 0.000 0.416 6 N N 0.480 118.945 118.700 -0.393 0.000 2.171 6 N HA 0.043 4.790 4.740 0.012 0.000 0.212 6 N C -0.446 174.513 175.510 -0.919 0.000 1.184 6 N CA 0.020 52.714 53.050 -0.594 0.000 0.888 6 N CB 0.883 38.934 38.487 -0.725 0.000 1.038 6 N HN 0.567 nan 8.380 nan 0.000 0.517 7 E N 0.975 120.833 120.200 -0.570 0.000 2.222 7 E HA 0.012 4.370 4.350 0.012 0.000 0.312 7 E C 0.563 177.015 176.600 -0.246 0.000 1.263 7 E CA -0.205 55.952 56.400 -0.406 0.000 1.356 7 E CB -1.024 28.570 29.700 -0.176 0.000 1.180 7 E HN 0.399 nan 8.360 nan 0.000 0.494 8 F N -0.795 119.019 119.950 -0.227 0.000 2.765 8 F HA 0.286 4.821 4.527 0.013 0.000 0.302 8 F C 0.323 176.160 175.800 0.062 0.000 1.111 8 F CA -0.418 57.544 58.000 -0.064 0.000 1.359 8 F CB 0.244 39.213 39.000 -0.051 0.000 1.097 8 F HN 0.053 nan 8.300 nan 0.000 0.577 9 S N -1.888 113.577 115.700 -0.392 0.000 2.586 9 S HA 0.293 4.771 4.470 0.012 0.000 0.277 9 S C 0.131 174.567 174.600 -0.273 0.000 1.131 9 S CA -0.296 57.741 58.200 -0.271 0.000 0.848 9 S CB 1.023 64.037 63.200 -0.310 0.000 1.091 9 S HN -0.016 nan 8.310 nan 0.000 0.453 10 S N 1.636 117.200 115.700 -0.226 0.000 2.368 10 S HA 0.032 4.510 4.470 0.012 0.000 0.224 10 S C 1.224 175.657 174.600 -0.278 0.000 1.029 10 S CA 1.198 59.254 58.200 -0.239 0.000 0.988 10 S CB -0.527 62.536 63.200 -0.228 0.000 0.838 10 S HN 1.225 nan 8.310 nan 0.000 0.462 11 S N -0.043 115.493 115.700 -0.272 0.000 2.580 11 S HA 0.559 5.036 4.470 0.012 0.000 0.274 11 S C 1.256 175.623 174.600 -0.389 0.000 1.329 11 S CA 0.024 58.059 58.200 -0.275 0.000 1.036 11 S CB 1.130 64.197 63.200 -0.222 0.000 0.919 11 S HN 0.703 nan 8.310 nan 0.000 0.515 12 G N 1.378 109.919 108.800 -0.432 0.000 2.579 12 G HA2 -0.306 3.661 3.960 0.012 0.000 0.222 12 G HA3 -0.306 3.661 3.960 0.012 0.000 0.222 12 G C 0.632 174.792 174.900 -1.233 0.000 1.201 12 G CA 0.393 45.105 45.100 -0.647 0.000 0.710 12 G HN 1.214 nan 8.290 nan 0.000 0.516 13 L N 2.333 122.900 121.223 -1.093 0.000 2.083 13 L HA 0.354 4.702 4.340 0.012 0.000 0.209 13 L C 2.594 179.169 176.870 -0.491 0.000 1.083 13 L CA 3.332 57.617 54.840 -0.925 0.000 0.752 13 L CB -0.920 40.930 42.059 -0.348 0.000 0.899 13 L HN 0.601 nan 8.230 nan 0.000 0.433 14 G N -1.146 107.453 108.800 -0.336 0.000 2.572 14 G HA2 -0.134 3.833 3.960 0.012 0.000 0.216 14 G HA3 -0.134 3.833 3.960 0.012 0.000 0.216 14 G C 1.653 176.486 174.900 -0.111 0.000 1.133 14 G CA 0.247 45.259 45.100 -0.146 0.000 0.791 14 G HN 0.402 nan 8.290 nan 0.000 0.538 15 R N -0.353 120.015 120.500 -0.220 0.000 2.280 15 R HA 0.394 4.742 4.340 0.012 0.000 0.195 15 R C 1.475 177.734 176.300 -0.068 0.000 0.935 15 R CA 0.508 56.568 56.100 -0.067 0.000 1.033 15 R CB 0.137 30.343 30.300 -0.157 0.000 0.964 15 R HN 0.301 nan 8.270 nan 0.000 0.489 16 A N 0.844 123.511 122.820 -0.256 0.000 2.925 16 A HA -0.235 4.092 4.320 0.012 0.000 0.265 16 A C -0.501 177.018 177.584 -0.108 0.000 1.419 16 A CA 0.635 52.576 52.037 -0.160 0.000 0.807 16 A CB -2.505 16.533 19.000 0.063 0.000 1.043 16 A HN 0.549 nan 8.150 nan 0.000 0.600 17 Y N -1.569 118.681 120.300 -0.083 0.000 2.980 17 Y HA -0.161 4.396 4.550 0.012 0.000 0.199 17 Y C 0.830 176.755 175.900 0.041 0.000 1.319 17 Y CA 1.280 59.350 58.100 -0.050 0.000 0.877 17 Y CB -2.296 36.105 38.460 -0.098 0.000 1.259 17 Y HN 1.476 nan 8.280 nan 0.000 0.437 18 S N -0.951 114.848 115.700 0.165 0.000 2.456 18 S HA 0.676 5.154 4.470 0.012 0.000 0.316 18 S C 0.902 175.625 174.600 0.206 0.000 1.089 18 S CA -0.387 57.950 58.200 0.228 0.000 1.101 18 S CB 1.950 65.328 63.200 0.298 0.000 0.995 18 S HN 1.659 nan 8.310 nan 0.000 0.468 19 G N 1.505 110.391 108.800 0.142 0.000 2.153 19 G HA2 -0.211 3.756 3.960 0.012 0.000 0.252 19 G HA3 -0.211 3.756 3.960 0.012 0.000 0.252 19 G C -0.150 174.779 174.900 0.047 0.000 0.994 19 G CA -0.053 45.076 45.100 0.048 0.000 0.698 19 G HN 0.751 nan 8.290 nan 0.000 0.521 20 E N -0.212 120.052 120.200 0.107 0.000 2.413 20 E HA 0.419 4.776 4.350 0.012 0.000 0.263 20 E C 1.393 178.015 176.600 0.036 0.000 1.015 20 E CA 1.073 57.550 56.400 0.128 0.000 0.916 20 E CB 0.690 30.578 29.700 0.313 0.000 0.947 20 E HN 1.359 nan 8.360 nan 0.000 0.440 21 G N 1.727 110.516 108.800 -0.017 0.000 2.254 21 G HA2 -0.295 3.672 3.960 0.012 0.000 0.225 21 G HA3 -0.295 3.672 3.960 0.012 0.000 0.225 21 G C 0.743 175.615 174.900 -0.048 0.000 1.003 21 G CA 0.469 45.546 45.100 -0.037 0.000 0.622 21 G HN 0.688 nan 8.290 nan 0.000 0.507 22 A N -0.675 122.106 122.820 -0.065 0.000 2.469 22 A HA 0.776 5.103 4.320 0.012 0.000 0.245 22 A C 0.521 177.980 177.584 -0.210 0.000 1.221 22 A CA 0.724 52.694 52.037 -0.111 0.000 0.946 22 A CB 0.453 19.395 19.000 -0.097 0.000 1.049 22 A HN 1.060 nan 8.150 nan 0.000 0.529 23 I N -0.511 119.930 120.570 -0.215 0.000 2.569 23 I HA 0.643 4.820 4.170 0.012 0.000 0.296 23 I C -0.453 175.493 176.117 -0.285 0.000 1.028 23 I CA -0.906 60.158 61.300 -0.393 0.000 1.082 23 I CB 2.197 40.035 38.000 -0.271 0.000 1.264 23 I HN 0.008 nan 8.210 nan 0.000 0.429 24 A N 4.715 127.313 122.820 -0.368 0.000 3.234 24 A HA 0.286 4.614 4.320 0.012 0.000 0.247 24 A C 0.025 177.462 177.584 -0.245 0.000 0.938 24 A CA -0.425 51.462 52.037 -0.251 0.000 1.039 24 A CB -0.224 18.523 19.000 -0.423 0.000 1.197 24 A HN 0.740 nan 8.150 nan 0.000 0.498 25 D N 1.110 121.409 120.400 -0.168 0.000 2.269 25 D HA 0.019 4.666 4.640 0.012 0.000 0.208 25 D C 0.229 176.515 176.300 -0.024 0.000 0.963 25 D CA 1.681 55.616 54.000 -0.108 0.000 0.864 25 D CB 0.379 41.149 40.800 -0.050 0.000 0.936 25 D HN 0.808 nan 8.370 nan 0.000 0.505 26 D N -2.509 117.910 120.400 0.031 0.000 2.579 26 D HA 0.463 5.111 4.640 0.012 0.000 0.257 26 D C 0.503 176.840 176.300 0.063 0.000 1.176 26 D CA -0.768 53.261 54.000 0.050 0.000 0.914 26 D CB 0.968 41.730 40.800 -0.064 0.000 1.431 26 D HN -0.178 nan 8.370 nan 0.000 0.454 27 A N 0.367 123.106 122.820 -0.135 0.000 2.076 27 A HA 0.063 4.391 4.320 0.012 0.000 0.220 27 A C 2.025 179.370 177.584 -0.399 0.000 1.160 27 A CA 1.960 53.759 52.037 -0.396 0.000 0.653 27 A CB -1.513 17.249 19.000 -0.397 0.000 0.801 27 A HN 0.698 nan 8.150 nan 0.000 0.455 28 G N 0.272 108.783 108.800 -0.482 0.000 2.469 28 G HA2 -0.325 3.642 3.960 0.012 0.000 0.219 28 G HA3 -0.325 3.642 3.960 0.012 0.000 0.219 28 G C 1.412 176.141 174.900 -0.285 0.000 1.150 28 G CA 0.968 45.570 45.100 -0.829 0.000 0.763 28 G HN 0.639 nan 8.290 nan 0.000 0.561 29 N N 0.310 118.984 118.700 -0.044 0.000 2.348 29 N HA -0.100 4.647 4.740 0.012 0.000 0.185 29 N C 2.214 177.659 175.510 -0.108 0.000 1.019 29 N CA 0.957 53.984 53.050 -0.039 0.000 0.880 29 N CB -0.006 38.498 38.487 0.028 0.000 0.965 29 N HN 0.207 nan 8.380 nan 0.000 0.437 30 V N 1.430 121.307 119.914 -0.061 0.000 2.407 30 V HA -0.228 3.899 4.120 0.012 0.000 0.248 30 V C 2.564 178.623 176.094 -0.057 0.000 1.055 30 V CA 1.935 64.219 62.300 -0.028 0.000 1.049 30 V CB -0.686 31.108 31.823 -0.049 0.000 0.662 30 V HN 0.440 nan 8.190 nan 0.000 0.455 31 S N 0.787 116.454 115.700 -0.054 0.000 2.419 31 S HA -0.299 4.178 4.470 0.012 0.000 0.235 31 S C 2.033 176.470 174.600 -0.272 0.000 1.019 31 S CA 1.917 60.062 58.200 -0.092 0.000 0.982 31 S CB -0.454 62.759 63.200 0.022 0.000 0.789 31 S HN 0.640 nan 8.310 nan 0.000 0.490 32 R N 1.488 121.727 120.500 -0.435 0.000 2.223 32 R HA 0.229 4.576 4.340 0.012 0.000 0.198 32 R C -0.077 176.094 176.300 -0.215 0.000 0.984 32 R CA 0.700 56.535 56.100 -0.442 0.000 1.018 32 R CB 0.175 30.074 30.300 -0.669 0.000 0.945 32 R HN 0.462 nan 8.270 nan 0.000 0.479 33 N N -0.107 118.512 118.700 -0.134 0.000 2.664 33 N HA 0.123 4.870 4.740 0.012 0.000 0.268 33 N C -2.374 173.142 175.510 0.010 0.000 1.222 33 N CA -1.905 51.121 53.050 -0.041 0.000 0.805 33 N CB 1.933 40.404 38.487 -0.027 0.000 1.399 33 N HN -0.170 nan 8.380 nan 0.000 0.547 34 P HA -0.189 nan 4.420 nan 0.000 0.218 34 P C 0.991 178.362 177.300 0.118 0.000 1.146 34 P CA 1.123 64.282 63.100 0.100 0.000 0.820 34 P CB 0.311 32.098 31.700 0.144 0.000 0.778 35 A N 0.328 123.209 122.820 0.102 0.000 1.972 35 A HA -0.114 4.213 4.320 0.012 0.000 0.219 35 A C 2.332 179.944 177.584 0.046 0.000 1.169 35 A CA 1.043 53.129 52.037 0.083 0.000 0.635 35 A CB -1.584 17.440 19.000 0.039 0.000 0.810 35 A HN 0.170 nan 8.150 nan 0.000 0.446 36 L N -0.300 120.945 121.223 0.037 0.000 2.551 36 L HA -0.162 4.185 4.340 0.012 0.000 0.230 36 L C 2.056 179.010 176.870 0.139 0.000 1.163 36 L CA 0.432 55.286 54.840 0.024 0.000 0.826 36 L CB -0.569 41.509 42.059 0.032 0.000 0.943 36 L HN 0.424 nan 8.230 nan 0.000 0.452 37 I N 0.032 120.710 120.570 0.181 0.000 2.264 37 I HA -0.288 3.889 4.170 0.012 0.000 0.248 37 I C 2.510 178.755 176.117 0.213 0.000 1.111 37 I CA 1.875 63.331 61.300 0.262 0.000 1.382 37 I CB -0.454 37.642 38.000 0.159 0.000 1.060 37 I HN 0.423 nan 8.210 nan 0.000 0.418 38 T N -1.538 113.062 114.554 0.075 0.000 3.139 38 T HA -0.075 4.282 4.350 0.012 0.000 0.267 38 T C 1.373 176.014 174.700 -0.099 0.000 1.164 38 T CA 0.631 62.729 62.100 -0.004 0.000 1.075 38 T CB -0.099 68.739 68.868 -0.050 0.000 0.904 38 T HN 0.161 nan 8.240 nan 0.000 0.540 39 M N 0.173 119.657 119.600 -0.193 0.000 2.428 39 M HA 0.384 4.871 4.480 0.012 0.000 0.239 39 M C -0.711 175.172 176.300 -0.694 0.000 1.121 39 M CA -0.067 54.950 55.300 -0.471 0.000 1.019 39 M CB -0.307 31.904 32.600 -0.648 0.000 1.485 39 M HN 0.246 nan 8.290 nan 0.000 0.484 40 F N 0.231 120.113 119.950 -0.113 0.000 2.426 40 F HA 0.285 4.819 4.527 0.011 0.000 0.348 40 F C 0.906 176.649 175.800 -0.095 0.000 1.124 40 F CA -0.830 57.098 58.000 -0.120 0.000 1.008 40 F CB 0.945 39.853 39.000 -0.152 0.000 1.139 40 F HN -0.080 nan 8.300 nan 0.000 0.452 41 D N 1.952 122.381 120.400 0.048 0.000 2.340 41 D HA 0.054 4.701 4.640 0.012 0.000 0.220 41 D C 0.316 176.639 176.300 0.038 0.000 1.039 41 D CA 0.618 54.632 54.000 0.022 0.000 0.866 41 D CB 0.265 41.055 40.800 -0.016 0.000 0.913 41 D HN 0.571 nan 8.370 nan 0.000 0.523 42 R N -1.837 118.693 120.500 0.050 0.000 2.728 42 R HA 0.410 4.757 4.340 0.012 0.000 0.274 42 R C -3.255 173.033 176.300 -0.020 0.000 1.032 42 R CA -1.622 54.496 56.100 0.031 0.000 0.866 42 R CB -0.023 30.303 30.300 0.043 0.000 1.263 42 R HN -0.346 nan 8.270 nan 0.000 0.475 43 P HA 0.011 nan 4.420 nan 0.000 0.260 43 P C -0.956 176.353 177.300 0.015 0.000 1.172 43 P CA 0.620 63.643 63.100 -0.128 0.000 0.760 43 P CB 0.537 32.300 31.700 0.105 0.000 0.773 44 T N 4.147 118.519 114.554 -0.303 0.000 2.881 44 T HA 0.545 4.902 4.350 0.012 0.000 0.290 44 T C -1.078 173.614 174.700 -0.013 0.000 1.000 44 T CA -0.243 61.776 62.100 -0.136 0.000 0.978 44 T CB 0.654 69.349 68.868 -0.288 0.000 0.997 44 T HN 0.098 nan 8.240 nan 0.000 0.443 45 F N 1.874 121.887 119.950 0.104 0.000 2.546 45 F HA 0.771 5.306 4.527 0.012 0.000 0.320 45 F C -0.289 175.609 175.800 0.165 0.000 1.076 45 F CA -0.502 57.653 58.000 0.259 0.000 0.928 45 F CB 1.966 41.265 39.000 0.498 0.000 1.189 45 F HN 0.510 nan 8.300 nan 0.000 0.465 46 S N 3.409 118.694 115.700 -0.691 0.000 2.533 46 S HA 0.907 5.384 4.470 0.012 0.000 0.271 46 S C -1.681 172.533 174.600 -0.643 0.000 1.143 46 S CA -0.043 57.875 58.200 -0.469 0.000 0.891 46 S CB 1.217 64.284 63.200 -0.221 0.000 1.105 46 S HN 1.377 nan 8.310 nan 0.000 0.468 47 A N 2.273 124.904 122.820 -0.314 0.000 2.577 47 A HA 0.953 5.280 4.320 0.012 0.000 0.297 47 A C 0.016 177.635 177.584 0.058 0.000 1.060 47 A CA -0.019 51.934 52.037 -0.142 0.000 0.697 47 A CB 0.908 19.840 19.000 -0.112 0.000 1.281 47 A HN 1.793 nan 8.150 nan 0.000 0.402 48 G N -0.691 108.129 108.800 0.034 0.000 2.393 48 G HA2 0.924 4.891 3.960 0.012 0.000 0.264 48 G HA3 0.924 4.891 3.960 0.012 0.000 0.264 48 G C -0.692 174.142 174.900 -0.109 0.000 1.221 48 G CA 0.507 45.639 45.100 0.053 0.000 0.912 48 G HN 2.523 nan 8.290 nan 0.000 0.483 49 A N -1.880 120.836 122.820 -0.173 0.000 2.597 49 A HA 0.738 5.066 4.320 0.012 0.000 0.292 49 A C -1.803 175.579 177.584 -0.337 0.000 1.057 49 A CA -0.180 51.581 52.037 -0.460 0.000 0.674 49 A CB 1.317 19.754 19.000 -0.939 0.000 1.278 49 A HN 1.725 nan 8.150 nan 0.000 0.416 50 V N 1.026 120.689 119.914 -0.419 0.000 2.540 50 V HA 0.464 4.591 4.120 0.012 0.000 0.302 50 V C -1.363 174.652 176.094 -0.131 0.000 1.035 50 V CA -0.385 61.808 62.300 -0.178 0.000 0.873 50 V CB 1.446 33.198 31.823 -0.119 0.000 0.992 50 V HN 0.755 nan 8.190 nan 0.000 0.428 51 Y N 4.672 125.047 120.300 0.125 0.000 2.341 51 Y HA 0.561 5.119 4.550 0.012 0.000 0.340 51 Y C 0.337 176.375 175.900 0.230 0.000 0.997 51 Y CA -0.324 57.928 58.100 0.253 0.000 1.149 51 Y CB 1.311 39.993 38.460 0.371 0.000 1.171 51 Y HN 0.453 nan 8.280 nan 0.000 0.494 52 I N 3.826 124.585 120.570 0.316 0.000 2.330 52 I HA 0.167 4.344 4.170 0.012 0.000 0.289 52 I C -0.680 175.603 176.117 0.276 0.000 1.001 52 I CA -0.537 60.928 61.300 0.274 0.000 1.193 52 I CB 1.187 39.300 38.000 0.189 0.000 1.345 52 I HN 0.511 nan 8.210 nan 0.000 0.461 53 D N 9.321 129.898 120.400 0.296 0.000 2.477 53 D HA 0.378 5.025 4.640 0.012 0.000 0.239 53 D C -2.565 173.860 176.300 0.208 0.000 1.102 53 D CA -2.027 52.121 54.000 0.247 0.000 0.901 53 D CB 1.236 42.192 40.800 0.259 0.000 1.026 53 D HN 0.117 nan 8.370 nan 0.000 0.515 54 P HA 0.268 nan 4.420 nan 0.000 0.277 54 P C -0.860 176.475 177.300 0.059 0.000 1.240 54 P CA -0.454 62.693 63.100 0.079 0.000 0.798 54 P CB 0.802 32.530 31.700 0.047 0.000 0.979 55 D N 1.620 122.036 120.400 0.026 0.000 2.400 55 D HA 0.281 4.928 4.640 0.012 0.000 0.272 55 D C -1.441 174.840 176.300 -0.032 0.000 1.220 55 D CA -0.182 53.828 54.000 0.017 0.000 0.897 55 D CB 0.127 40.964 40.800 0.061 0.000 1.134 55 D HN -0.124 nan 8.370 nan 0.000 0.507 56 V N 3.655 123.539 119.914 -0.051 0.000 2.417 56 V HA 0.553 4.680 4.120 0.012 0.000 0.291 56 V C 0.013 176.062 176.094 -0.075 0.000 1.024 56 V CA -0.850 61.410 62.300 -0.068 0.000 0.861 56 V CB 1.706 33.483 31.823 -0.077 0.000 0.985 56 V HN 0.402 nan 8.190 nan 0.000 0.436 57 N N 4.131 122.803 118.700 -0.047 0.000 2.265 57 N HA 0.617 5.364 4.740 0.012 0.000 0.300 57 N C -1.399 174.122 175.510 0.019 0.000 1.148 57 N CA -0.572 52.462 53.050 -0.026 0.000 0.772 57 N CB 2.817 41.302 38.487 -0.003 0.000 1.434 57 N HN 0.343 nan 8.380 nan 0.000 0.481 58 I N 0.927 121.532 120.570 0.058 0.000 2.509 58 I HA 0.366 4.543 4.170 0.012 0.000 0.293 58 I C 0.338 176.574 176.117 0.200 0.000 1.020 58 I CA -0.617 60.776 61.300 0.156 0.000 1.088 58 I CB 1.447 39.588 38.000 0.234 0.000 1.267 58 I HN 0.565 nan 8.210 nan 0.000 0.430 59 S N 3.324 119.159 115.700 0.226 0.000 2.599 59 S HA 1.016 5.493 4.470 0.012 0.000 0.287 59 S C -0.421 174.307 174.600 0.213 0.000 1.105 59 S CA -0.401 57.913 58.200 0.191 0.000 0.899 59 S CB 2.866 66.140 63.200 0.124 0.000 1.100 59 S HN 1.316 nan 8.310 nan 0.000 0.482 60 G N 0.320 109.204 108.800 0.141 0.000 2.352 60 G HA2 0.427 4.394 3.960 0.012 0.000 0.302 60 G HA3 0.427 4.394 3.960 0.012 0.000 0.302 60 G C -1.357 173.550 174.900 0.013 0.000 1.370 60 G CA -0.527 44.610 45.100 0.062 0.000 0.918 60 G HN 0.950 nan 8.290 nan 0.000 0.610 61 T N 0.217 114.749 114.554 -0.037 0.000 2.861 61 T HA 0.706 5.064 4.350 0.012 0.000 0.287 61 T C 0.225 174.890 174.700 -0.058 0.000 1.003 61 T CA 0.059 62.139 62.100 -0.033 0.000 0.977 61 T CB 1.603 70.463 68.868 -0.013 0.000 0.996 61 T HN 1.116 nan 8.240 nan 0.000 0.448 62 S N 2.264 117.943 115.700 -0.035 0.000 2.646 62 S HA 0.390 4.868 4.470 0.012 0.000 0.276 62 S C -1.678 172.930 174.600 0.013 0.000 1.222 62 S CA -1.688 56.532 58.200 0.034 0.000 1.014 62 S CB 0.749 64.000 63.200 0.086 0.000 0.991 62 S HN 0.341 nan 8.310 nan 0.000 0.533 63 P HA -0.060 nan 4.420 nan 0.000 0.223 63 P C 1.280 178.572 177.300 -0.013 0.000 1.144 63 P CA 1.087 64.169 63.100 -0.030 0.000 0.783 63 P CB -0.061 31.595 31.700 -0.073 0.000 0.771 64 S N -2.110 113.595 115.700 0.008 0.000 2.489 64 S HA 0.158 4.635 4.470 0.012 0.000 0.228 64 S C 1.778 176.379 174.600 0.003 0.000 0.995 64 S CA 0.831 59.036 58.200 0.008 0.000 0.934 64 S CB -1.052 62.162 63.200 0.022 0.000 0.771 64 S HN 0.274 nan 8.310 nan 0.000 0.522 65 G N 0.903 109.703 108.800 0.000 0.000 2.194 65 G HA2 -0.228 3.739 3.960 0.012 0.000 0.236 65 G HA3 -0.228 3.739 3.960 0.012 0.000 0.236 65 G C 0.175 175.074 174.900 -0.002 0.000 0.987 65 G CA -0.153 44.946 45.100 -0.002 0.000 0.635 65 G HN 0.583 nan 8.290 nan 0.000 0.520 66 R N 0.801 121.297 120.500 -0.006 0.000 2.531 66 R HA 0.551 4.898 4.340 0.012 0.000 0.273 66 R C 0.720 177.008 176.300 -0.020 0.000 1.070 66 R CA 0.425 56.517 56.100 -0.014 0.000 1.112 66 R CB 1.027 31.309 30.300 -0.030 0.000 1.049 66 R HN 0.232 nan 8.270 nan 0.000 0.508 67 S N 1.440 117.139 115.700 -0.001 0.000 2.565 67 S HA 0.140 4.617 4.470 0.012 0.000 0.276 67 S C 0.769 175.383 174.600 0.023 0.000 1.326 67 S CA -0.557 57.657 58.200 0.024 0.000 1.045 67 S CB 0.434 63.667 63.200 0.056 0.000 0.918 67 S HN 0.514 nan 8.310 nan 0.000 0.505 68 L N 3.471 124.733 121.223 0.065 0.000 2.741 68 L HA 0.319 4.666 4.340 0.012 0.000 0.237 68 L C 0.979 178.102 176.870 0.421 0.000 1.178 68 L CA -0.161 54.778 54.840 0.164 0.000 0.973 68 L CB -0.162 41.949 42.059 0.088 0.000 1.255 68 L HN 0.623 nan 8.230 nan 0.000 0.498 69 K N 2.375 122.946 120.400 0.285 0.000 2.412 69 K HA 0.349 4.676 4.320 0.012 0.000 0.284 69 K C -0.383 176.383 176.600 0.276 0.000 1.046 69 K CA 0.081 56.512 56.287 0.241 0.000 0.999 69 K CB 0.628 33.216 32.500 0.146 0.000 0.941 69 K HN 0.128 nan 8.250 nan 0.000 0.474 70 A N 5.319 128.254 122.820 0.191 0.000 2.569 70 A HA 0.251 4.578 4.320 0.012 0.000 0.282 70 A C -1.441 176.120 177.584 -0.038 0.000 1.165 70 A CA -0.967 51.098 52.037 0.046 0.000 0.747 70 A CB 0.715 19.679 19.000 -0.060 0.000 1.215 70 A HN 0.758 nan 8.150 nan 0.000 0.431 71 D N 1.269 121.646 120.400 -0.038 0.000 2.255 71 D HA 0.172 4.819 4.640 0.012 0.000 0.249 71 D C 0.432 176.668 176.300 -0.106 0.000 1.078 71 D CA 0.406 54.375 54.000 -0.051 0.000 0.896 71 D CB 0.774 41.564 40.800 -0.016 0.000 1.194 71 D HN 0.726 nan 8.370 nan 0.000 0.429 72 N N 1.350 119.990 118.700 -0.099 0.000 2.642 72 N HA -0.205 4.542 4.740 0.012 0.000 0.269 72 N C 0.861 176.253 175.510 -0.196 0.000 1.073 72 N CA -0.131 52.852 53.050 -0.111 0.000 0.748 72 N CB -0.617 37.831 38.487 -0.065 0.000 0.894 72 N HN 0.469 nan 8.380 nan 0.000 0.548 73 I N -2.145 118.248 120.570 -0.295 0.000 3.728 73 I HA 0.284 4.461 4.170 0.012 0.000 0.307 73 I C 0.720 176.646 176.117 -0.319 0.000 1.276 73 I CA 0.137 61.145 61.300 -0.486 0.000 1.285 73 I CB 0.489 37.929 38.000 -0.933 0.000 1.038 73 I HN 0.240 nan 8.210 nan 0.000 0.445 74 A N 3.012 125.723 122.820 -0.182 0.000 2.412 74 A HA 0.653 4.981 4.320 0.012 0.000 0.334 74 A C -2.522 175.036 177.584 -0.043 0.000 1.419 74 A CA -1.494 50.486 52.037 -0.096 0.000 0.930 74 A CB -0.467 18.499 19.000 -0.057 0.000 1.149 74 A HN 0.072 nan 8.150 nan 0.000 0.515 75 P HA 0.108 nan 4.420 nan 0.000 0.267 75 P C 0.647 177.979 177.300 0.054 0.000 1.200 75 P CA 0.294 63.397 63.100 0.005 0.000 0.772 75 P CB 0.482 32.182 31.700 -0.001 0.000 0.855 76 T N -0.380 114.229 114.554 0.090 0.000 2.930 76 T HA 0.219 4.576 4.350 0.012 0.000 0.306 76 T C -0.032 174.766 174.700 0.163 0.000 1.045 76 T CA -0.478 61.714 62.100 0.154 0.000 1.134 76 T CB 0.316 69.306 68.868 0.204 0.000 0.961 76 T HN 0.349 nan 8.240 nan 0.000 0.545 77 E N 1.112 121.419 120.200 0.178 0.000 2.263 77 E HA 0.425 4.782 4.350 0.012 0.000 0.264 77 E C -1.608 175.092 176.600 0.166 0.000 0.923 77 E CA -0.856 55.635 56.400 0.152 0.000 0.802 77 E CB 1.680 31.439 29.700 0.097 0.000 1.228 77 E HN 0.757 nan 8.360 nan 0.000 0.417 78 W N 2.395 123.631 121.300 -0.107 0.000 2.393 78 W HA 0.387 5.054 4.660 0.012 0.000 0.315 78 W C -1.620 174.797 176.519 -0.170 0.000 1.009 78 W CA -0.540 56.634 57.345 -0.284 0.000 1.313 78 W CB 1.034 30.296 29.460 -0.329 0.000 1.269 78 W HN 0.185 nan 8.180 nan 0.000 0.420 79 V N 9.676 129.269 119.914 -0.535 0.000 2.277 79 V HA 0.306 4.433 4.120 0.012 0.000 0.269 79 V C -1.563 174.107 176.094 -0.706 0.000 1.036 79 V CA -1.754 60.270 62.300 -0.459 0.000 0.821 79 V CB 0.435 32.104 31.823 -0.256 0.000 1.052 79 V HN 0.373 nan 8.190 nan 0.000 0.462 80 P HA 0.288 nan 4.420 nan 0.000 0.274 80 P C -1.002 176.089 177.300 -0.348 0.000 1.246 80 P CA -0.286 62.369 63.100 -0.741 0.000 0.795 80 P CB 1.149 32.492 31.700 -0.594 0.000 1.006 81 N N 0.086 118.644 118.700 -0.236 0.000 2.431 81 N HA 0.572 5.319 4.740 0.012 0.000 0.275 81 N C -1.410 174.023 175.510 -0.129 0.000 1.091 81 N CA -0.749 52.214 53.050 -0.146 0.000 0.922 81 N CB 1.663 40.141 38.487 -0.015 0.000 1.666 81 N HN 0.416 nan 8.380 nan 0.000 0.484 82 M N 1.614 121.048 119.600 -0.276 0.000 2.378 82 M HA 0.476 4.963 4.480 0.012 0.000 0.289 82 M C -2.050 173.980 176.300 -0.450 0.000 1.136 82 M CA -0.300 54.864 55.300 -0.227 0.000 0.917 82 M CB 1.577 34.148 32.600 -0.048 0.000 1.669 82 M HN 0.940 nan 8.290 nan 0.000 0.461 83 H N 2.719 121.687 119.070 -0.169 0.000 2.895 83 H HA 0.726 5.289 4.556 0.012 0.000 0.373 83 H C -2.005 173.350 175.328 0.045 0.000 1.174 83 H CA -0.508 55.498 56.048 -0.069 0.000 1.144 83 H CB 2.127 31.814 29.762 -0.126 0.000 1.793 83 H HN 0.597 nan 8.280 nan 0.000 0.551 84 F N 1.621 121.598 119.950 0.044 0.000 2.588 84 F HA 0.621 5.155 4.527 0.012 0.000 0.314 84 F C -1.853 173.788 175.800 -0.265 0.000 1.134 84 F CA -0.622 57.379 58.000 0.000 0.000 0.961 84 F CB 1.361 40.405 39.000 0.074 0.000 1.239 84 F HN 0.365 nan 8.300 nan 0.000 0.448 85 V N 4.305 123.547 119.914 -1.121 0.000 2.735 85 V HA 0.963 5.090 4.120 0.012 0.000 0.310 85 V C -0.800 174.532 176.094 -1.269 0.000 1.061 85 V CA -0.611 61.058 62.300 -1.052 0.000 0.913 85 V CB 1.489 32.670 31.823 -1.071 0.000 1.005 85 V HN 1.076 nan 8.190 nan 0.000 0.428 86 A N 5.316 127.524 122.820 -1.020 0.000 2.459 86 A HA 0.915 5.242 4.320 0.012 0.000 0.296 86 A C -3.237 174.190 177.584 -0.261 0.000 1.039 86 A CA -1.557 50.081 52.037 -0.664 0.000 0.698 86 A CB 2.182 20.827 19.000 -0.593 0.000 1.261 86 A HN 0.594 nan 8.150 nan 0.000 0.405 87 P HA 0.418 nan 4.420 nan 0.000 0.275 87 P C 0.386 177.807 177.300 0.202 0.000 1.227 87 P CA -0.220 62.937 63.100 0.096 0.000 0.781 87 P CB 0.817 32.566 31.700 0.082 0.000 0.906 88 I N 0.910 121.641 120.570 0.270 0.000 2.927 88 I HA 0.065 4.242 4.170 0.012 0.000 0.268 88 I C 0.578 176.823 176.117 0.213 0.000 1.153 88 I CA 0.873 62.340 61.300 0.279 0.000 1.459 88 I CB 0.040 38.227 38.000 0.311 0.000 1.149 88 I HN 0.548 nan 8.210 nan 0.000 0.443 89 N N -2.016 116.821 118.700 0.227 0.000 3.413 89 N HA -0.009 4.738 4.740 0.012 0.000 0.273 89 N C -0.775 174.835 175.510 0.166 0.000 1.458 89 N CA -0.565 52.595 53.050 0.183 0.000 0.860 89 N CB 0.035 38.639 38.487 0.194 0.000 1.556 89 N HN -0.313 nan 8.380 nan 0.000 0.475 90 D N -0.594 119.878 120.400 0.119 0.000 2.411 90 D HA -0.061 4.586 4.640 0.012 0.000 0.226 90 D C 0.485 176.814 176.300 0.048 0.000 0.988 90 D CA 0.954 54.995 54.000 0.068 0.000 0.938 90 D CB 0.145 40.973 40.800 0.046 0.000 0.883 90 D HN 0.374 nan 8.370 nan 0.000 0.525 91 Q N -1.306 118.565 119.800 0.117 0.000 2.532 91 Q HA 0.140 4.487 4.340 0.012 0.000 0.247 91 Q C -0.066 175.841 176.000 -0.156 0.000 0.872 91 Q CA 0.480 56.269 55.803 -0.022 0.000 0.963 91 Q CB 0.928 29.751 28.738 0.142 0.000 1.159 91 Q HN 0.179 nan 8.270 nan 0.000 0.598 92 F N -0.837 119.221 119.950 0.180 0.000 2.593 92 F HA 0.720 5.254 4.527 0.011 0.000 0.320 92 F C 0.573 176.492 175.800 0.197 0.000 1.060 92 F CA -0.856 57.273 58.000 0.216 0.000 0.940 92 F CB 1.958 41.091 39.000 0.223 0.000 1.268 92 F HN -0.080 nan 8.300 nan 0.000 0.475 93 G N -0.160 108.899 108.800 0.430 0.000 2.682 93 G HA2 0.640 4.607 3.960 0.012 0.000 0.290 93 G HA3 0.640 4.607 3.960 0.012 0.000 0.290 93 G C -2.331 172.820 174.900 0.419 0.000 1.425 93 G CA -0.801 44.501 45.100 0.337 0.000 0.807 93 G HN 0.818 nan 8.290 nan 0.000 0.482 94 W N -0.630 120.752 121.300 0.136 0.000 3.074 94 W HA 0.793 5.460 4.660 0.011 0.000 0.332 94 W C -0.676 175.899 176.519 0.092 0.000 1.253 94 W CA -1.047 56.377 57.345 0.131 0.000 1.180 94 W CB 1.260 30.803 29.460 0.138 0.000 1.445 94 W HN 1.356 nan 8.180 nan 0.000 0.573 95 G N -0.036 108.891 108.800 0.212 0.000 2.684 95 G HA2 0.842 4.809 3.960 0.012 0.000 0.290 95 G HA3 0.842 4.809 3.960 0.012 0.000 0.290 95 G C -2.241 172.824 174.900 0.276 0.000 1.425 95 G CA -0.282 44.784 45.100 -0.058 0.000 0.822 95 G HN 1.166 nan 8.290 nan 0.000 0.482 96 A N -0.320 122.624 122.820 0.207 0.000 2.549 96 A HA 0.973 5.300 4.320 0.012 0.000 0.297 96 A C -0.264 177.414 177.584 0.156 0.000 1.061 96 A CA 0.150 52.354 52.037 0.278 0.000 0.690 96 A CB 1.678 20.934 19.000 0.426 0.000 1.287 96 A HN 2.304 nan 8.150 nan 0.000 0.402 97 S N 0.280 116.029 115.700 0.081 0.000 2.588 97 S HA 0.808 5.286 4.470 0.012 0.000 0.269 97 S C -1.256 173.292 174.600 -0.087 0.000 1.157 97 S CA -0.627 57.522 58.200 -0.085 0.000 0.824 97 S CB 0.998 64.074 63.200 -0.206 0.000 1.126 97 S HN 0.823 nan 8.310 nan 0.000 0.464 98 I N 2.189 122.648 120.570 -0.185 0.000 2.439 98 I HA 0.579 4.756 4.170 0.012 0.000 0.285 98 I C -0.039 175.976 176.117 -0.171 0.000 1.021 98 I CA -0.244 60.992 61.300 -0.106 0.000 1.091 98 I CB 1.984 39.958 38.000 -0.043 0.000 1.242 98 I HN 1.067 nan 8.210 nan 0.000 0.439 99 T N 2.496 116.978 114.554 -0.119 0.000 2.654 99 T HA 0.675 5.033 4.350 0.012 0.000 0.289 99 T C -0.646 174.000 174.700 -0.089 0.000 1.062 99 T CA -1.012 61.024 62.100 -0.107 0.000 1.041 99 T CB 2.094 70.919 68.868 -0.071 0.000 1.417 99 T HN 0.354 nan 8.240 nan 0.000 0.510 100 R N 1.064 121.506 120.500 -0.097 0.000 2.468 100 R HA 0.533 4.880 4.340 0.012 0.000 0.302 100 R C 0.168 176.378 176.300 -0.150 0.000 1.041 100 R CA -0.554 55.488 56.100 -0.098 0.000 0.899 100 R CB 0.694 30.941 30.300 -0.089 0.000 1.167 100 R HN 0.575 nan 8.270 nan 0.000 0.483 101 N N 1.276 119.856 118.700 -0.200 0.000 2.392 101 N HA 0.040 4.787 4.740 0.012 0.000 0.177 101 N C -0.714 174.371 175.510 -0.707 0.000 1.066 101 N CA 0.709 53.491 53.050 -0.447 0.000 0.895 101 N CB 0.427 38.605 38.487 -0.515 0.000 0.988 101 N HN 0.369 nan 8.380 nan 0.000 0.457 102 Y N -0.836 119.455 120.300 -0.016 0.000 2.504 102 Y HA 0.646 5.203 4.550 0.011 0.000 0.344 102 Y C 0.430 176.381 175.900 0.084 0.000 1.023 102 Y CA -1.130 57.027 58.100 0.096 0.000 1.020 102 Y CB 2.444 40.992 38.460 0.148 0.000 1.282 102 Y HN -0.096 nan 8.280 nan 0.000 0.454 103 G N 1.666 110.656 108.800 0.317 0.000 2.556 103 G HA2 0.562 4.529 3.960 0.012 0.000 0.294 103 G HA3 0.562 4.529 3.960 0.012 0.000 0.294 103 G C -2.794 172.193 174.900 0.146 0.000 1.516 103 G CA -0.653 44.535 45.100 0.146 0.000 0.824 103 G HN 0.612 nan 8.290 nan 0.000 0.535 104 L N 0.408 121.652 121.223 0.036 0.000 2.592 104 L HA 0.899 5.246 4.340 0.012 0.000 0.258 104 L C -1.028 175.831 176.870 -0.017 0.000 0.926 104 L CA -0.270 54.585 54.840 0.025 0.000 0.885 104 L CB 2.009 44.051 42.059 -0.028 0.000 1.380 104 L HN 1.772 nan 8.230 nan 0.000 0.415 105 A N 2.687 125.507 122.820 -0.000 0.000 2.530 105 A HA 0.785 5.112 4.320 0.012 0.000 0.279 105 A C -0.977 176.588 177.584 -0.031 0.000 1.109 105 A CA -0.292 51.735 52.037 -0.017 0.000 0.763 105 A CB 1.165 20.164 19.000 -0.002 0.000 1.257 105 A HN 0.598 nan 8.150 nan 0.000 0.424 106 T N 2.190 116.721 114.554 -0.037 0.000 2.841 106 T HA 0.606 4.963 4.350 0.012 0.000 0.285 106 T C -0.786 173.865 174.700 -0.082 0.000 0.991 106 T CA -0.262 61.791 62.100 -0.079 0.000 0.966 106 T CB 1.332 70.200 68.868 -0.001 0.000 0.962 106 T HN 0.646 nan 8.240 nan 0.000 0.438 107 E N 1.981 122.043 120.200 -0.230 0.000 2.263 107 E HA 0.492 4.850 4.350 0.012 0.000 0.268 107 E C -1.340 175.042 176.600 -0.363 0.000 0.884 107 E CA -0.573 55.732 56.400 -0.159 0.000 0.766 107 E CB 1.738 31.384 29.700 -0.089 0.000 1.196 107 E HN 0.412 nan 8.360 nan 0.000 0.416 108 F N 1.278 121.159 119.950 -0.115 0.000 2.492 108 F HA 0.352 4.886 4.527 0.012 0.000 0.327 108 F C 0.765 176.485 175.800 -0.132 0.000 1.079 108 F CA -1.132 56.739 58.000 -0.215 0.000 0.967 108 F CB 1.070 39.866 39.000 -0.340 0.000 1.169 108 F HN 0.253 nan 8.300 nan 0.000 0.472 109 N N 1.653 120.380 118.700 0.044 0.000 2.407 109 N HA -0.041 4.706 4.740 0.012 0.000 0.250 109 N C 0.616 176.093 175.510 -0.056 0.000 1.236 109 N CA 0.158 53.203 53.050 -0.008 0.000 0.879 109 N CB 0.495 38.991 38.487 0.016 0.000 1.088 109 N HN 0.600 nan 8.380 nan 0.000 0.450 110 D N -0.993 119.241 120.400 -0.277 0.000 2.392 110 D HA -0.108 4.539 4.640 0.012 0.000 0.228 110 D C 0.879 176.942 176.300 -0.396 0.000 1.003 110 D CA 0.716 54.287 54.000 -0.715 0.000 0.917 110 D CB -0.497 39.556 40.800 -1.246 0.000 0.890 110 D HN 0.563 nan 8.370 nan 0.000 0.532 111 T N -4.223 110.253 114.554 -0.130 0.000 3.092 111 T HA 0.069 4.427 4.350 0.012 0.000 0.258 111 T C 0.337 175.076 174.700 0.064 0.000 1.031 111 T CA -0.840 61.238 62.100 -0.036 0.000 0.925 111 T CB -0.830 68.024 68.868 -0.023 0.000 1.036 111 T HN 0.090 nan 8.240 nan 0.000 0.544 112 Y N 2.651 122.927 120.300 -0.040 0.000 2.717 112 Y HA 0.407 4.964 4.550 0.012 0.000 0.330 112 Y C 1.583 177.467 175.900 -0.027 0.000 1.217 112 Y CA -0.799 57.301 58.100 -0.001 0.000 1.506 112 Y CB 0.381 38.863 38.460 0.036 0.000 1.268 112 Y HN 0.208 nan 8.280 nan 0.000 0.561 113 A N 4.366 126.897 122.820 -0.482 0.000 1.978 113 A HA -0.091 4.236 4.320 0.012 0.000 0.220 113 A C 1.917 179.126 177.584 -0.624 0.000 1.170 113 A CA 1.608 53.379 52.037 -0.445 0.000 0.636 113 A CB -1.054 17.733 19.000 -0.355 0.000 0.810 113 A HN 1.045 nan 8.150 nan 0.000 0.448 114 G N -1.212 106.847 108.800 -1.234 0.000 3.609 114 G HA2 0.370 4.337 3.960 0.012 0.000 0.280 114 G HA3 0.370 4.337 3.960 0.012 0.000 0.280 114 G C 1.043 175.759 174.900 -0.307 0.000 1.155 114 G CA 0.693 45.220 45.100 -0.955 0.000 0.876 114 G HN 0.569 nan 8.290 nan 0.000 0.535 115 G N 1.458 110.201 108.800 -0.095 0.000 2.507 115 G HA2 -0.302 3.665 3.960 0.012 0.000 0.221 115 G HA3 -0.302 3.665 3.960 0.012 0.000 0.221 115 G C 2.136 177.127 174.900 0.151 0.000 1.119 115 G CA 1.690 46.888 45.100 0.163 0.000 0.751 115 G HN 0.687 nan 8.290 nan 0.000 0.574 116 S N 0.123 115.896 115.700 0.121 0.000 2.442 116 S HA -0.085 4.392 4.470 0.012 0.000 0.236 116 S C 1.913 176.583 174.600 0.117 0.000 1.007 116 S CA 1.674 59.953 58.200 0.132 0.000 0.965 116 S CB -0.256 63.042 63.200 0.164 0.000 0.773 116 S HN 0.922 nan 8.310 nan 0.000 0.504 117 V N -2.886 117.074 119.914 0.077 0.000 3.346 117 V HA 0.683 4.810 4.120 0.012 0.000 0.309 117 V C 1.130 177.145 176.094 -0.132 0.000 1.457 117 V CA 0.034 62.355 62.300 0.035 0.000 1.069 117 V CB -0.159 31.718 31.823 0.091 0.000 0.944 117 V HN 0.385 nan 8.190 nan 0.000 0.449 118 G N 0.657 109.330 108.800 -0.212 0.000 2.606 118 G HA2 0.544 4.511 3.960 0.012 0.000 0.213 118 G HA3 0.544 4.511 3.960 0.012 0.000 0.213 118 G C 1.007 175.890 174.900 -0.028 0.000 2.020 118 G CA 0.584 45.295 45.100 -0.648 0.000 0.814 118 G HN 1.313 nan 8.290 nan 0.000 0.685 119 G N -0.938 107.992 108.800 0.218 0.000 2.634 119 G HA2 -0.167 3.801 3.960 0.012 0.000 0.309 119 G HA3 -0.167 3.801 3.960 0.012 0.000 0.309 119 G C 0.134 175.274 174.900 0.400 0.000 1.265 119 G CA 0.867 46.249 45.100 0.470 0.000 0.998 119 G HN 1.233 nan 8.290 nan 0.000 0.551 120 T N 0.581 115.292 114.554 0.263 0.000 2.876 120 T HA 0.683 5.040 4.350 0.012 0.000 0.289 120 T C -0.639 174.084 174.700 0.038 0.000 1.014 120 T CA 0.433 62.622 62.100 0.148 0.000 0.986 120 T CB 1.793 70.738 68.868 0.129 0.000 1.021 120 T HN 0.846 nan 8.240 nan 0.000 0.458 121 T N 3.440 118.004 114.554 0.016 0.000 3.031 121 T HA 0.514 4.871 4.350 0.012 0.000 0.305 121 T C -1.480 173.178 174.700 -0.071 0.000 0.985 121 T CA -0.812 61.261 62.100 -0.045 0.000 1.008 121 T CB 0.976 69.838 68.868 -0.009 0.000 1.005 121 T HN 0.505 nan 8.240 nan 0.000 0.444 122 D N 2.171 122.500 120.400 -0.119 0.000 2.757 122 D HA 0.597 5.245 4.640 0.012 0.000 0.249 122 D C -1.224 174.977 176.300 -0.165 0.000 1.168 122 D CA -0.575 53.356 54.000 -0.114 0.000 0.870 122 D CB 1.996 42.743 40.800 -0.088 0.000 1.411 122 D HN 0.277 nan 8.370 nan 0.000 0.525 123 L N 1.508 122.639 121.223 -0.153 0.000 2.406 123 L HA 0.502 4.849 4.340 0.012 0.000 0.272 123 L C -1.264 175.543 176.870 -0.106 0.000 0.980 123 L CA -0.302 54.430 54.840 -0.180 0.000 0.831 123 L CB 1.761 43.651 42.059 -0.283 0.000 1.253 123 L HN 0.374 nan 8.230 nan 0.000 0.406 124 E N 2.760 122.897 120.200 -0.106 0.000 2.176 124 E HA 0.625 4.982 4.350 0.012 0.000 0.267 124 E C -1.270 175.270 176.600 -0.099 0.000 0.893 124 E CA -0.464 55.893 56.400 -0.072 0.000 0.761 124 E CB 1.665 31.329 29.700 -0.061 0.000 1.133 124 E HN 0.679 nan 8.360 nan 0.000 0.409 125 T N 3.552 118.074 114.554 -0.054 0.000 2.893 125 T HA 0.494 4.851 4.350 0.012 0.000 0.293 125 T C -0.978 173.693 174.700 -0.048 0.000 1.027 125 T CA -0.574 61.485 62.100 -0.068 0.000 0.988 125 T CB 1.123 70.002 68.868 0.018 0.000 1.043 125 T HN 0.462 nan 8.240 nan 0.000 0.461 126 M N 3.758 123.319 119.600 -0.066 0.000 2.267 126 M HA 0.465 4.952 4.480 0.012 0.000 0.289 126 M C -1.474 174.802 176.300 -0.040 0.000 1.043 126 M CA -0.681 54.599 55.300 -0.034 0.000 0.928 126 M CB 1.426 34.032 32.600 0.009 0.000 1.613 126 M HN 0.427 nan 8.290 nan 0.000 0.450 127 N N 6.256 124.934 118.700 -0.037 0.000 2.469 127 N HA 0.365 5.112 4.740 0.012 0.000 0.253 127 N C -1.767 173.745 175.510 0.003 0.000 0.970 127 N CA -0.254 52.776 53.050 -0.034 0.000 0.940 127 N CB 0.968 39.412 38.487 -0.071 0.000 1.128 127 N HN 0.790 nan 8.380 nan 0.000 0.503 128 L N 3.176 124.439 121.223 0.065 0.000 2.259 128 L HA 0.315 4.662 4.340 0.012 0.000 0.288 128 L C 0.165 177.091 176.870 0.095 0.000 1.051 128 L CA -0.638 54.269 54.840 0.111 0.000 0.824 128 L CB 0.420 42.607 42.059 0.214 0.000 1.206 128 L HN 0.484 nan 8.230 nan 0.000 0.429 129 N N 3.526 122.275 118.700 0.083 0.000 2.405 129 N HA 0.614 5.362 4.740 0.012 0.000 0.299 129 N C -1.394 174.233 175.510 0.194 0.000 1.075 129 N CA -0.560 52.553 53.050 0.105 0.000 0.884 129 N CB 1.703 40.219 38.487 0.050 0.000 1.194 129 N HN 0.397 nan 8.380 nan 0.000 0.491 130 L N 2.244 123.624 121.223 0.261 0.000 2.406 130 L HA 0.638 4.985 4.340 0.012 0.000 0.272 130 L C -1.244 175.812 176.870 0.310 0.000 0.980 130 L CA -0.089 54.942 54.840 0.318 0.000 0.831 130 L CB 1.400 43.654 42.059 0.326 0.000 1.253 130 L HN 0.590 nan 8.230 nan 0.000 0.406 131 S N 2.208 118.101 115.700 0.322 0.000 2.634 131 S HA 0.992 5.469 4.470 0.012 0.000 0.296 131 S C -0.429 174.372 174.600 0.335 0.000 1.104 131 S CA -0.409 57.964 58.200 0.288 0.000 0.920 131 S CB 1.932 65.264 63.200 0.220 0.000 1.111 131 S HN 0.924 nan 8.310 nan 0.000 0.493 132 G N -0.321 108.658 108.800 0.299 0.000 2.667 132 G HA2 0.746 4.713 3.960 0.012 0.000 0.298 132 G HA3 0.746 4.713 3.960 0.012 0.000 0.298 132 G C -1.554 173.536 174.900 0.316 0.000 1.377 132 G CA -0.586 44.712 45.100 0.330 0.000 0.964 132 G HN 0.923 nan 8.290 nan 0.000 0.493 133 A N 0.446 123.473 122.820 0.345 0.000 2.498 133 A HA 0.837 5.164 4.320 0.012 0.000 0.298 133 A C -1.950 175.841 177.584 0.344 0.000 1.075 133 A CA -0.739 51.488 52.037 0.316 0.000 0.714 133 A CB 1.790 20.927 19.000 0.227 0.000 1.299 133 A HN 1.547 nan 8.150 nan 0.000 0.407 134 Y N 1.327 121.701 120.300 0.125 0.000 2.406 134 Y HA 0.655 5.211 4.550 0.011 0.000 0.340 134 Y C -0.167 175.736 175.900 0.004 0.000 0.975 134 Y CA -0.658 57.372 58.100 -0.117 0.000 1.056 134 Y CB 1.377 39.773 38.460 -0.108 0.000 1.210 134 Y HN 0.815 nan 8.280 nan 0.000 0.448 135 R N 7.394 127.536 120.500 -0.597 0.000 2.255 135 R HA 0.316 4.663 4.340 0.012 0.000 0.326 135 R C -0.386 175.424 176.300 -0.817 0.000 0.986 135 R CA -0.359 55.458 56.100 -0.473 0.000 0.847 135 R CB 0.988 31.126 30.300 -0.270 0.000 1.111 135 R HN 1.111 nan 8.270 nan 0.000 0.452 136 L N 3.889 124.821 121.223 -0.485 0.000 2.209 136 L HA 0.041 4.389 4.340 0.012 0.000 0.207 136 L C 0.328 177.137 176.870 -0.102 0.000 1.094 136 L CA 1.291 55.941 54.840 -0.316 0.000 0.790 136 L CB -0.054 42.088 42.059 0.137 0.000 0.932 136 L HN 0.867 nan 8.230 nan 0.000 0.447 137 N N -4.442 114.236 118.700 -0.036 0.000 3.496 137 N HA -0.004 4.743 4.740 0.012 0.000 0.331 137 N C -0.302 175.182 175.510 -0.043 0.000 1.532 137 N CA -0.643 52.402 53.050 -0.008 0.000 0.863 137 N CB 0.262 38.795 38.487 0.076 0.000 1.927 137 N HN -0.333 nan 8.380 nan 0.000 0.529 138 N N -0.660 118.013 118.700 -0.045 0.000 2.453 138 N HA 0.061 4.809 4.740 0.012 0.000 0.183 138 N C 1.052 176.456 175.510 -0.178 0.000 1.041 138 N CA 1.479 54.470 53.050 -0.098 0.000 0.900 138 N CB -0.082 38.356 38.487 -0.081 0.000 0.961 138 N HN 0.531 nan 8.380 nan 0.000 0.443 139 A N -0.920 121.791 122.820 -0.183 0.000 1.938 139 A HA 0.216 4.543 4.320 0.012 0.000 0.207 139 A C -0.057 177.210 177.584 -0.528 0.000 1.292 139 A CA -0.113 51.641 52.037 -0.471 0.000 0.700 139 A CB -0.290 18.378 19.000 -0.554 0.000 0.947 139 A HN 0.213 nan 8.150 nan 0.000 0.476 140 W N 0.732 121.973 121.300 -0.098 0.000 2.365 140 W HA 0.655 5.323 4.660 0.013 0.000 0.316 140 W C -0.139 176.274 176.519 -0.176 0.000 1.164 140 W CA -0.032 57.255 57.345 -0.096 0.000 1.204 140 W CB 1.231 30.748 29.460 0.095 0.000 1.213 140 W HN 0.079 nan 8.180 nan 0.000 0.539 141 S N 1.977 117.600 115.700 -0.129 0.000 2.564 141 S HA 0.719 5.196 4.470 0.012 0.000 0.274 141 S C -1.560 172.828 174.600 -0.353 0.000 1.124 141 S CA -0.796 57.333 58.200 -0.117 0.000 0.869 141 S CB 1.277 64.416 63.200 -0.101 0.000 1.105 141 S HN 0.189 nan 8.310 nan 0.000 0.472 142 F N 0.523 120.583 119.950 0.184 0.000 2.565 142 F HA 0.747 5.280 4.527 0.010 0.000 0.313 142 F C 0.597 176.526 175.800 0.216 0.000 1.091 142 F CA -0.581 57.558 58.000 0.231 0.000 0.915 142 F CB 2.273 41.435 39.000 0.270 0.000 1.208 142 F HN 0.715 nan 8.300 nan 0.000 0.453 143 G N 2.621 111.628 108.800 0.346 0.000 2.591 143 G HA2 0.716 4.684 3.960 0.012 0.000 0.306 143 G HA3 0.716 4.684 3.960 0.012 0.000 0.306 143 G C -2.157 172.917 174.900 0.290 0.000 1.334 143 G CA -0.662 44.608 45.100 0.283 0.000 0.981 143 G HN 0.647 nan 8.290 nan 0.000 0.491 144 L N 1.137 122.527 121.223 0.279 0.000 2.408 144 L HA 0.833 5.180 4.340 0.012 0.000 0.268 144 L C 0.190 177.225 176.870 0.276 0.000 0.986 144 L CA -0.779 54.234 54.840 0.289 0.000 0.820 144 L CB 2.455 44.666 42.059 0.252 0.000 1.303 144 L HN 0.762 nan 8.230 nan 0.000 0.411 145 G N 1.875 110.857 108.800 0.303 0.000 2.620 145 G HA2 0.539 4.506 3.960 0.012 0.000 0.301 145 G HA3 0.539 4.506 3.960 0.012 0.000 0.301 145 G C -2.164 172.956 174.900 0.366 0.000 1.347 145 G CA -0.390 44.882 45.100 0.285 0.000 0.971 145 G HN 0.327 nan 8.290 nan 0.000 0.488 146 F N 1.514 121.580 119.950 0.192 0.000 2.458 146 F HA 0.651 5.184 4.527 0.011 0.000 0.330 146 F C -0.451 175.459 175.800 0.183 0.000 1.082 146 F CA -1.250 56.872 58.000 0.203 0.000 0.995 146 F CB 1.896 40.992 39.000 0.159 0.000 1.170 146 F HN 0.332 nan 8.300 nan 0.000 0.478 147 N N 3.708 122.006 118.700 -0.670 0.000 2.295 147 N HA 0.598 5.345 4.740 0.012 0.000 0.293 147 N C -1.744 173.443 175.510 -0.538 0.000 1.040 147 N CA -0.643 52.142 53.050 -0.442 0.000 0.840 147 N CB 2.129 40.481 38.487 -0.225 0.000 1.468 147 N HN 0.696 nan 8.380 nan 0.000 0.478 148 A N 1.797 124.520 122.820 -0.163 0.000 2.291 148 A HA 0.580 4.907 4.320 0.012 0.000 0.311 148 A C -0.502 177.137 177.584 0.091 0.000 1.224 148 A CA -0.566 51.526 52.037 0.092 0.000 0.821 148 A CB 0.627 19.884 19.000 0.428 0.000 1.172 148 A HN 0.365 nan 8.150 nan 0.000 0.494 149 V N 3.336 123.192 119.914 -0.096 0.000 2.384 149 V HA 0.279 4.406 4.120 0.012 0.000 0.287 149 V C -0.777 175.134 176.094 -0.305 0.000 1.020 149 V CA -0.527 61.685 62.300 -0.147 0.000 0.850 149 V CB 1.024 32.733 31.823 -0.190 0.000 0.987 149 V HN 0.791 nan 8.190 nan 0.000 0.436 150 Y N 4.297 124.199 120.300 -0.663 0.000 2.320 150 Y HA 0.732 5.289 4.550 0.012 0.000 0.334 150 Y C 0.109 175.673 175.900 -0.560 0.000 1.055 150 Y CA -0.799 56.629 58.100 -1.120 0.000 1.143 150 Y CB 1.368 38.934 38.460 -1.491 0.000 1.193 150 Y HN 0.734 nan 8.280 nan 0.000 0.477 151 A N 7.242 129.433 122.820 -1.048 0.000 2.393 151 A HA 0.745 5.072 4.320 0.012 0.000 0.306 151 A C -1.248 175.958 177.584 -0.629 0.000 1.050 151 A CA -0.968 50.696 52.037 -0.622 0.000 0.724 151 A CB 1.246 20.080 19.000 -0.278 0.000 1.248 151 A HN 0.829 nan 8.150 nan 0.000 0.424 152 R N 1.304 121.553 120.500 -0.418 0.000 2.480 152 R HA 0.715 5.062 4.340 0.012 0.000 0.306 152 R C -0.813 175.359 176.300 -0.214 0.000 0.958 152 R CA -0.174 55.752 56.100 -0.289 0.000 0.861 152 R CB 1.708 31.876 30.300 -0.220 0.000 1.171 152 R HN 1.053 nan 8.270 nan 0.000 0.445 153 A N 3.770 126.414 122.820 -0.294 0.000 2.475 153 A HA 0.612 4.939 4.320 0.012 0.000 0.301 153 A C -1.520 175.835 177.584 -0.381 0.000 1.059 153 A CA -0.754 51.056 52.037 -0.379 0.000 0.710 153 A CB 1.873 20.517 19.000 -0.592 0.000 1.288 153 A HN 0.642 nan 8.150 nan 0.000 0.408 154 K N 1.924 122.128 120.400 -0.326 0.000 2.535 154 K HA 0.680 5.007 4.320 0.012 0.000 0.251 154 K C -2.109 174.292 176.600 -0.331 0.000 0.942 154 K CA -0.409 55.679 56.287 -0.332 0.000 0.798 154 K CB 1.397 33.766 32.500 -0.219 0.000 1.267 154 K HN 0.669 nan 8.250 nan 0.000 0.434 155 I N 3.155 123.462 120.570 -0.438 0.000 2.466 155 I HA 0.333 4.510 4.170 0.012 0.000 0.289 155 I C -0.887 174.970 176.117 -0.434 0.000 1.026 155 I CA -0.615 60.451 61.300 -0.391 0.000 1.078 155 I CB 2.187 39.909 38.000 -0.463 0.000 1.249 155 I HN 0.587 nan 8.210 nan 0.000 0.429 156 E N 5.882 125.912 120.200 -0.284 0.000 2.275 156 E HA 0.553 4.910 4.350 0.012 0.000 0.270 156 E C -1.225 175.186 176.600 -0.315 0.000 0.882 156 E CA -1.044 55.157 56.400 -0.331 0.000 0.758 156 E CB 2.669 32.232 29.700 -0.227 0.000 1.195 156 E HN 0.308 nan 8.360 nan 0.000 0.419 157 R N 1.796 122.009 120.500 -0.479 0.000 2.807 157 R HA 0.617 4.965 4.340 0.012 0.000 0.276 157 R C -1.043 174.876 176.300 -0.635 0.000 0.979 157 R CA -0.722 55.195 56.100 -0.305 0.000 0.928 157 R CB 0.997 31.274 30.300 -0.039 0.000 1.191 157 R HN 0.397 nan 8.270 nan 0.000 0.471 158 F N -1.079 118.896 119.950 0.042 0.000 2.631 158 F HA 0.459 4.993 4.527 0.012 0.000 0.328 158 F C 1.392 177.208 175.800 0.026 0.000 1.067 158 F CA -0.815 57.204 58.000 0.031 0.000 0.969 158 F CB 1.185 40.209 39.000 0.041 0.000 1.332 158 F HN 0.605 nan 8.300 nan 0.000 0.490 159 A N 1.091 124.042 122.820 0.219 0.000 1.908 159 A HA 0.283 4.610 4.320 0.012 0.000 0.218 159 A C 1.687 179.340 177.584 0.115 0.000 1.181 159 A CA 1.718 53.824 52.037 0.114 0.000 0.627 159 A CB -1.417 17.630 19.000 0.078 0.000 0.818 159 A HN 1.600 nan 8.150 nan 0.000 0.445 160 G N 0.073 108.944 108.800 0.118 0.000 2.566 160 G HA2 -0.355 3.613 3.960 0.012 0.000 0.280 160 G HA3 -0.355 3.613 3.960 0.012 0.000 0.280 160 G C 0.153 175.080 174.900 0.044 0.000 1.225 160 G CA 0.907 46.034 45.100 0.045 0.000 0.966 160 G HN 1.091 nan 8.290 nan 0.000 0.560 161 D N 0.542 120.970 120.400 0.047 0.000 2.342 161 D HA 0.251 4.898 4.640 0.012 0.000 0.221 161 D C 2.245 178.594 176.300 0.081 0.000 1.101 161 D CA 0.276 54.311 54.000 0.059 0.000 0.837 161 D CB -0.080 40.746 40.800 0.044 0.000 0.938 161 D HN 0.489 nan 8.370 nan 0.000 0.508 162 L N 0.485 121.767 121.223 0.099 0.000 2.042 162 L HA -0.090 4.257 4.340 0.012 0.000 0.210 162 L C 2.549 179.451 176.870 0.054 0.000 1.076 162 L CA 1.707 56.590 54.840 0.072 0.000 0.749 162 L CB -0.767 41.334 42.059 0.070 0.000 0.893 162 L HN 0.304 nan 8.230 nan 0.000 0.432 163 G N -1.032 107.803 108.800 0.059 0.000 2.440 163 G HA2 -0.337 3.630 3.960 0.012 0.000 0.218 163 G HA3 -0.337 3.630 3.960 0.012 0.000 0.218 163 G C 1.496 176.425 174.900 0.048 0.000 1.154 163 G CA 0.757 45.895 45.100 0.064 0.000 0.767 163 G HN 0.386 nan 8.290 nan 0.000 0.552 164 Q N -0.370 119.454 119.800 0.039 0.000 2.050 164 Q HA -0.001 4.346 4.340 0.012 0.000 0.202 164 Q C 2.680 178.692 176.000 0.019 0.000 0.980 164 Q CA 0.980 56.799 55.803 0.027 0.000 0.840 164 Q CB -0.208 28.545 28.738 0.024 0.000 0.898 164 Q HN 0.510 nan 8.270 nan 0.000 0.424 165 L N -0.182 121.052 121.223 0.018 0.000 2.042 165 L HA -0.208 4.140 4.340 0.012 0.000 0.210 165 L C 2.406 179.275 176.870 -0.002 0.000 1.076 165 L CA 0.827 55.667 54.840 -0.000 0.000 0.749 165 L CB -0.396 41.653 42.059 -0.017 0.000 0.893 165 L HN 0.147 nan 8.230 nan 0.000 0.432 166 V N -0.075 119.847 119.914 0.012 0.000 2.295 166 V HA -0.294 3.833 4.120 0.012 0.000 0.246 166 V C 2.756 178.854 176.094 0.008 0.000 1.049 166 V CA 1.806 64.114 62.300 0.013 0.000 1.024 166 V CB -0.957 30.890 31.823 0.041 0.000 0.648 166 V HN 0.486 nan 8.190 nan 0.000 0.447 167 A N 0.654 123.483 122.820 0.015 0.000 1.883 167 A HA -0.141 4.186 4.320 0.012 0.000 0.217 167 A C 2.447 180.031 177.584 0.001 0.000 1.186 167 A CA 2.152 54.195 52.037 0.009 0.000 0.624 167 A CB -1.387 17.622 19.000 0.015 0.000 0.822 167 A HN 0.534 nan 8.150 nan 0.000 0.444 168 G N -1.106 107.695 108.800 0.001 0.000 2.446 168 G HA2 -0.308 3.659 3.960 0.012 0.000 0.217 168 G HA3 -0.308 3.659 3.960 0.012 0.000 0.217 168 G C 1.637 176.532 174.900 -0.009 0.000 1.168 168 G CA 1.447 46.544 45.100 -0.004 0.000 0.771 168 G HN 0.522 nan 8.290 nan 0.000 0.551 169 Q N 0.467 120.260 119.800 -0.012 0.000 2.050 169 Q HA 0.014 4.361 4.340 0.012 0.000 0.202 169 Q C 2.515 178.506 176.000 -0.016 0.000 0.980 169 Q CA 1.190 56.983 55.803 -0.016 0.000 0.840 169 Q CB -0.453 28.273 28.738 -0.020 0.000 0.898 169 Q HN 0.589 nan 8.270 nan 0.000 0.424 170 I N -0.427 120.134 120.570 -0.016 0.000 2.163 170 I HA -0.296 3.881 4.170 0.012 0.000 0.243 170 I C 1.867 177.975 176.117 -0.015 0.000 1.085 170 I CA 0.990 62.279 61.300 -0.019 0.000 1.347 170 I CB -0.281 37.707 38.000 -0.021 0.000 1.044 170 I HN 0.285 nan 8.210 nan 0.000 0.408 171 M N -0.269 119.324 119.600 -0.011 0.000 2.296 171 M HA -0.179 4.308 4.480 0.012 0.000 0.265 171 M C 2.088 178.382 176.300 -0.009 0.000 1.064 171 M CA 1.590 56.885 55.300 -0.009 0.000 1.109 171 M CB -1.089 31.508 32.600 -0.006 0.000 1.396 171 M HN 0.324 nan 8.290 nan 0.000 0.430 172 Q N -0.087 119.707 119.800 -0.010 0.000 2.389 172 Q HA 0.016 4.363 4.340 0.012 0.000 0.204 172 Q C 0.833 176.827 176.000 -0.011 0.000 0.944 172 Q CA 0.334 56.131 55.803 -0.010 0.000 0.908 172 Q CB 0.182 28.913 28.738 -0.011 0.000 1.002 172 Q HN 0.519 nan 8.270 nan 0.000 0.493 173 S N -0.277 115.416 115.700 -0.013 0.000 2.672 173 S HA 0.241 4.719 4.470 0.012 0.000 0.276 173 S C -2.095 172.498 174.600 -0.012 0.000 1.207 173 S CA -1.431 56.761 58.200 -0.013 0.000 1.002 173 S CB 1.138 64.328 63.200 -0.016 0.000 0.998 173 S HN -0.214 nan 8.310 nan 0.000 0.542 174 P HA 0.006 nan 4.420 nan 0.000 0.219 174 P C 1.316 178.609 177.300 -0.012 0.000 1.146 174 P CA 1.564 64.658 63.100 -0.010 0.000 0.808 174 P CB -0.201 31.493 31.700 -0.009 0.000 0.779 175 A N -0.247 122.564 122.820 -0.015 0.000 2.067 175 A HA -0.011 4.316 4.320 0.012 0.000 0.219 175 A C 2.372 179.946 177.584 -0.017 0.000 1.158 175 A CA 1.583 53.609 52.037 -0.018 0.000 0.661 175 A CB -1.689 17.297 19.000 -0.024 0.000 0.801 175 A HN 0.282 nan 8.150 nan 0.000 0.452 176 G N -1.289 107.503 108.800 -0.015 0.000 2.470 176 G HA2 -0.159 3.808 3.960 0.012 0.000 0.220 176 G HA3 -0.159 3.808 3.960 0.012 0.000 0.220 176 G C 1.352 176.246 174.900 -0.010 0.000 1.121 176 G CA 1.013 46.106 45.100 -0.012 0.000 0.766 176 G HN 0.510 nan 8.290 nan 0.000 0.553 177 Q N 0.033 119.827 119.800 -0.010 0.000 2.320 177 Q HA 0.222 4.569 4.340 0.012 0.000 0.201 177 Q C 0.334 176.329 176.000 -0.009 0.000 0.910 177 Q CA 0.130 55.928 55.803 -0.008 0.000 0.946 177 Q CB 0.521 29.255 28.738 -0.007 0.000 1.062 177 Q HN 0.304 nan 8.270 nan 0.000 0.503 178 T N -0.781 113.766 114.554 -0.011 0.000 2.925 178 T HA 0.141 4.498 4.350 0.012 0.000 0.285 178 T C 0.711 175.404 174.700 -0.012 0.000 1.021 178 T CA -0.632 61.462 62.100 -0.011 0.000 1.042 178 T CB 1.797 70.657 68.868 -0.013 0.000 1.037 178 T HN 0.117 nan 8.240 nan 0.000 0.481 179 Q N 1.067 120.861 119.800 -0.011 0.000 2.061 179 Q HA -0.218 4.130 4.340 0.012 0.000 0.204 179 Q C 2.224 178.215 176.000 -0.016 0.000 0.984 179 Q CA 1.711 57.508 55.803 -0.011 0.000 0.846 179 Q CB -0.036 28.696 28.738 -0.009 0.000 0.902 179 Q HN 0.744 nan 8.270 nan 0.000 0.421 180 Q N -0.771 119.018 119.800 -0.019 0.000 2.061 180 Q HA -0.170 4.177 4.340 0.012 0.000 0.204 180 Q C 1.932 177.912 176.000 -0.034 0.000 0.984 180 Q CA 1.695 57.481 55.803 -0.027 0.000 0.846 180 Q CB -0.422 28.300 28.738 -0.027 0.000 0.902 180 Q HN 0.535 nan 8.270 nan 0.000 0.421 181 G N 0.159 108.942 108.800 -0.030 0.000 2.418 181 G HA2 -0.300 3.667 3.960 0.012 0.000 0.217 181 G HA3 -0.300 3.667 3.960 0.012 0.000 0.217 181 G C 1.239 176.123 174.900 -0.027 0.000 1.158 181 G CA 0.870 45.952 45.100 -0.032 0.000 0.771 181 G HN 0.403 nan 8.290 nan 0.000 0.545 182 Q N 0.035 119.823 119.800 -0.020 0.000 2.050 182 Q HA 0.072 4.420 4.340 0.012 0.000 0.202 182 Q C 3.011 179.001 176.000 -0.016 0.000 0.980 182 Q CA 1.435 57.229 55.803 -0.015 0.000 0.840 182 Q CB -0.286 28.445 28.738 -0.010 0.000 0.898 182 Q HN 0.456 nan 8.270 nan 0.000 0.424 183 A N 0.444 123.252 122.820 -0.020 0.000 1.940 183 A HA -0.186 4.141 4.320 0.012 0.000 0.219 183 A C 1.923 179.487 177.584 -0.032 0.000 1.176 183 A CA 1.062 53.085 52.037 -0.023 0.000 0.631 183 A CB -0.565 18.419 19.000 -0.026 0.000 0.814 183 A HN 0.284 nan 8.150 nan 0.000 0.446 184 L N -0.537 120.659 121.223 -0.045 0.000 2.017 184 L HA -0.149 4.198 4.340 0.012 0.000 0.208 184 L C 3.005 179.855 176.870 -0.034 0.000 1.073 184 L CA 2.169 56.972 54.840 -0.062 0.000 0.745 184 L CB -1.629 40.384 42.059 -0.076 0.000 0.894 184 L HN 0.442 nan 8.230 nan 0.000 0.432 185 A N -0.651 122.156 122.820 -0.021 0.000 1.902 185 A HA -0.163 4.164 4.320 0.012 0.000 0.217 185 A C 2.498 180.087 177.584 0.007 0.000 1.181 185 A CA 1.889 53.923 52.037 -0.005 0.000 0.623 185 A CB -0.722 18.275 19.000 -0.005 0.000 0.818 185 A HN 0.438 nan 8.150 nan 0.000 0.443 186 A N -0.864 121.958 122.820 0.003 0.000 1.865 186 A HA -0.134 4.193 4.320 0.012 0.000 0.217 186 A C 2.337 179.936 177.584 0.024 0.000 1.191 186 A CA 2.478 54.522 52.037 0.011 0.000 0.623 186 A CB -1.443 17.560 19.000 0.006 0.000 0.826 186 A HN 0.439 nan 8.150 nan 0.000 0.444 187 T N 0.385 114.950 114.554 0.020 0.000 2.652 187 T HA -0.087 4.270 4.350 0.012 0.000 0.267 187 T C 2.254 177.008 174.700 0.090 0.000 1.039 187 T CA 2.004 64.130 62.100 0.045 0.000 1.153 187 T CB -0.658 68.213 68.868 0.004 0.000 0.863 187 T HN 0.648 nan 8.240 nan 0.000 0.428 188 A N 1.932 124.800 122.820 0.080 0.000 1.873 188 A HA -0.240 4.088 4.320 0.012 0.000 0.218 188 A C 2.159 179.792 177.584 0.082 0.000 1.193 188 A CA 2.324 54.426 52.037 0.108 0.000 0.629 188 A CB -1.183 17.861 19.000 0.074 0.000 0.826 188 A HN 0.614 nan 8.150 nan 0.000 0.447 189 N N -0.567 118.165 118.700 0.054 0.000 2.137 189 N HA -0.107 4.640 4.740 0.012 0.000 0.190 189 N C 1.664 177.204 175.510 0.049 0.000 1.017 189 N CA 1.125 54.201 53.050 0.043 0.000 0.859 189 N CB -0.307 38.198 38.487 0.030 0.000 1.002 189 N HN 0.519 nan 8.380 nan 0.000 0.428 190 G N 0.256 109.091 108.800 0.058 0.000 2.559 190 G HA2 -0.062 3.905 3.960 0.012 0.000 0.216 190 G HA3 -0.062 3.905 3.960 0.012 0.000 0.216 190 G C 0.496 175.438 174.900 0.070 0.000 1.126 190 G CA 0.041 45.177 45.100 0.060 0.000 0.778 190 G HN 0.230 nan 8.290 nan 0.000 0.543 191 I N 2.476 123.096 120.570 0.084 0.000 2.311 191 I HA 0.085 4.262 4.170 0.012 0.000 0.297 191 I C -0.439 175.713 176.117 0.060 0.000 1.131 191 I CA -0.775 60.571 61.300 0.077 0.000 1.289 191 I CB 0.374 38.422 38.000 0.080 0.000 1.446 191 I HN -0.071 nan 8.210 nan 0.000 0.524 192 D N 3.749 124.182 120.400 0.056 0.000 2.419 192 D HA -0.049 4.598 4.640 0.012 0.000 0.236 192 D C 1.485 177.821 176.300 0.060 0.000 1.165 192 D CA 0.156 54.186 54.000 0.050 0.000 0.882 192 D CB 0.958 41.785 40.800 0.045 0.000 1.201 192 D HN 0.564 nan 8.370 nan 0.000 0.443 193 S N 1.566 117.294 115.700 0.047 0.000 2.399 193 S HA -0.257 4.220 4.470 0.012 0.000 0.231 193 S C 1.095 175.741 174.600 0.077 0.000 1.022 193 S CA 1.154 59.386 58.200 0.054 0.000 0.983 193 S CB -0.380 62.834 63.200 0.023 0.000 0.803 193 S HN 0.590 nan 8.310 nan 0.000 0.480 194 N N 0.948 119.672 118.700 0.041 0.000 2.370 194 N HA 0.082 4.829 4.740 0.012 0.000 0.198 194 N C -0.465 175.194 175.510 0.248 0.000 1.156 194 N CA 0.085 53.142 53.050 0.010 0.000 0.839 194 N CB -0.788 37.641 38.487 -0.097 0.000 0.989 194 N HN 0.162 nan 8.380 nan 0.000 0.468 195 T N 1.127 115.812 114.554 0.218 0.000 2.817 195 T HA -0.037 4.320 4.350 0.012 0.000 0.295 195 T C 0.147 174.993 174.700 0.244 0.000 0.958 195 T CA -0.175 62.034 62.100 0.182 0.000 1.157 195 T CB 0.492 69.411 68.868 0.084 0.000 0.898 195 T HN 0.224 nan 8.240 nan 0.000 0.536 196 K N 3.320 123.819 120.400 0.165 0.000 2.402 196 K HA 0.105 4.432 4.320 0.012 0.000 0.285 196 K C 0.728 177.230 176.600 -0.164 0.000 1.054 196 K CA -0.290 55.927 56.287 -0.118 0.000 1.001 196 K CB 0.153 32.579 32.500 -0.124 0.000 0.946 196 K HN 0.422 nan 8.250 nan 0.000 0.473 197 I N 3.729 124.160 120.570 -0.232 0.000 3.228 197 I HA 0.128 4.305 4.170 0.012 0.000 0.279 197 I C -0.157 175.895 176.117 -0.108 0.000 1.221 197 I CA 0.511 61.730 61.300 -0.134 0.000 1.458 197 I CB 0.490 38.447 38.000 -0.072 0.000 1.105 197 I HN 0.699 nan 8.210 nan 0.000 0.445 198 A N -1.138 121.556 122.820 -0.210 0.000 2.582 198 A HA 0.599 4.926 4.320 0.012 0.000 0.297 198 A C -1.476 175.916 177.584 -0.321 0.000 1.059 198 A CA -0.472 51.452 52.037 -0.189 0.000 0.705 198 A CB 0.451 19.491 19.000 0.067 0.000 1.279 198 A HN 0.273 nan 8.150 nan 0.000 0.404 199 H N 0.634 119.398 119.070 -0.511 0.000 2.759 199 H HA 0.769 5.332 4.556 0.012 0.000 0.354 199 H C -2.006 173.085 175.328 -0.395 0.000 1.074 199 H CA -0.541 55.251 56.048 -0.427 0.000 1.226 199 H CB 1.196 30.735 29.762 -0.371 0.000 1.648 199 H HN 0.569 nan 8.280 nan 0.000 0.529 200 L N 5.782 126.454 121.223 -0.918 0.000 2.476 200 L HA 0.386 4.733 4.340 0.012 0.000 0.269 200 L C -1.158 175.326 176.870 -0.644 0.000 0.965 200 L CA -0.581 53.918 54.840 -0.569 0.000 0.845 200 L CB 1.723 43.505 42.059 -0.461 0.000 1.259 200 L HN 0.844 nan 8.230 nan 0.000 0.403 201 N N 1.942 120.407 118.700 -0.391 0.000 2.331 201 N HA 0.880 5.628 4.740 0.012 0.000 0.280 201 N C -0.921 174.459 175.510 -0.216 0.000 1.155 201 N CA -0.383 52.486 53.050 -0.302 0.000 0.822 201 N CB 3.156 41.563 38.487 -0.133 0.000 1.619 201 N HN 0.633 nan 8.380 nan 0.000 0.476 202 G N 0.604 109.245 108.800 -0.265 0.000 2.466 202 G HA2 0.345 4.312 3.960 0.012 0.000 0.291 202 G HA3 0.345 4.312 3.960 0.012 0.000 0.291 202 G C -2.187 172.692 174.900 -0.036 0.000 1.460 202 G CA -0.784 44.243 45.100 -0.121 0.000 0.791 202 G HN 0.681 nan 8.290 nan 0.000 0.505 203 N N 0.157 118.934 118.700 0.128 0.000 2.235 203 N HA 0.712 5.459 4.740 0.012 0.000 0.293 203 N C -1.134 174.423 175.510 0.079 0.000 1.083 203 N CA -0.570 52.499 53.050 0.033 0.000 0.801 203 N CB 2.610 41.093 38.487 -0.007 0.000 1.559 203 N HN 0.644 nan 8.380 nan 0.000 0.472 204 Q N 0.259 119.942 119.800 -0.195 0.000 2.578 204 Q HA 0.457 4.804 4.340 0.012 0.000 0.284 204 Q C -2.214 173.577 176.000 -0.348 0.000 0.960 204 Q CA -0.489 55.200 55.803 -0.191 0.000 0.809 204 Q CB 1.364 29.874 28.738 -0.380 0.000 1.462 204 Q HN 0.577 nan 8.270 nan 0.000 0.392 205 W N 0.725 121.929 121.300 -0.160 0.000 2.512 205 W HA 0.838 5.504 4.660 0.011 0.000 0.335 205 W C 0.546 176.734 176.519 -0.551 0.000 1.088 205 W CA -0.152 57.014 57.345 -0.298 0.000 1.236 205 W CB 2.117 31.462 29.460 -0.191 0.000 1.307 205 W HN 0.703 nan 8.180 nan 0.000 0.567 206 G N 0.875 109.335 108.800 -0.566 0.000 2.658 206 G HA2 0.825 4.792 3.960 0.012 0.000 0.292 206 G HA3 0.825 4.792 3.960 0.012 0.000 0.292 206 G C -2.247 172.084 174.900 -0.948 0.000 1.320 206 G CA -0.762 43.999 45.100 -0.565 0.000 0.933 206 G HN 0.234 nan 8.290 nan 0.000 0.476 207 F N -0.805 119.152 119.950 0.011 0.000 2.591 207 F HA 0.800 5.334 4.527 0.011 0.000 0.309 207 F C 0.565 176.326 175.800 -0.064 0.000 1.098 207 F CA -0.470 57.495 58.000 -0.058 0.000 0.937 207 F CB 2.779 41.814 39.000 0.058 0.000 1.250 207 F HN 0.847 nan 8.300 nan 0.000 0.447 208 G N 0.650 109.450 108.800 -0.001 0.000 2.682 208 G HA2 0.615 4.582 3.960 0.012 0.000 0.290 208 G HA3 0.615 4.582 3.960 0.012 0.000 0.290 208 G C -2.277 172.657 174.900 0.057 0.000 1.425 208 G CA -0.844 44.261 45.100 0.009 0.000 0.807 208 G HN 0.740 nan 8.290 nan 0.000 0.482 209 W N 0.566 121.857 121.300 -0.015 0.000 2.975 209 W HA 0.764 5.428 4.660 0.006 0.000 0.342 209 W C -1.130 175.373 176.519 -0.026 0.000 1.168 209 W CA -1.024 56.346 57.345 0.042 0.000 1.141 209 W CB 1.371 30.918 29.460 0.144 0.000 1.445 209 W HN 0.758 nan 8.180 nan 0.000 0.560 210 N N 0.895 119.687 118.700 0.153 0.000 2.610 210 N HA 0.733 5.480 4.740 0.012 0.000 0.264 210 N C -1.863 173.808 175.510 0.268 0.000 1.348 210 N CA -0.579 52.419 53.050 -0.088 0.000 0.819 210 N CB 1.910 40.281 38.487 -0.194 0.000 1.521 210 N HN 0.823 nan 8.380 nan 0.000 0.497 211 A N -0.794 122.151 122.820 0.210 0.000 2.602 211 A HA 0.935 5.262 4.320 0.012 0.000 0.290 211 A C -0.865 176.854 177.584 0.225 0.000 1.114 211 A CA -0.212 52.014 52.037 0.315 0.000 0.683 211 A CB 1.528 20.824 19.000 0.493 0.000 1.281 211 A HN 1.095 nan 8.150 nan 0.000 0.416 212 G N -0.621 108.325 108.800 0.242 0.000 2.720 212 G HA2 0.598 4.565 3.960 0.012 0.000 0.295 212 G HA3 0.598 4.565 3.960 0.012 0.000 0.295 212 G C -1.682 173.325 174.900 0.178 0.000 1.437 212 G CA -0.423 44.790 45.100 0.188 0.000 0.886 212 G HN 0.735 nan 8.290 nan 0.000 0.509 213 I N 1.031 121.684 120.570 0.138 0.000 2.466 213 I HA 0.409 4.586 4.170 0.012 0.000 0.289 213 I C -1.059 175.072 176.117 0.022 0.000 1.026 213 I CA -0.825 60.494 61.300 0.033 0.000 1.078 213 I CB 2.144 40.240 38.000 0.159 0.000 1.249 213 I HN 0.345 nan 8.210 nan 0.000 0.429 214 L N 7.856 129.027 121.223 -0.086 0.000 2.322 214 L HA 0.525 4.872 4.340 0.012 0.000 0.281 214 L C -1.597 175.156 176.870 -0.195 0.000 1.014 214 L CA -0.386 54.396 54.840 -0.096 0.000 0.815 214 L CB 1.389 43.375 42.059 -0.122 0.000 1.247 214 L HN 0.491 nan 8.230 nan 0.000 0.421 215 Y N 4.584 124.666 120.300 -0.363 0.000 2.329 215 Y HA 0.519 5.077 4.550 0.013 0.000 0.328 215 Y C -1.118 174.574 175.900 -0.347 0.000 0.992 215 Y CA -0.581 57.124 58.100 -0.658 0.000 1.151 215 Y CB 1.327 39.193 38.460 -0.990 0.000 1.150 215 Y HN 0.723 nan 8.280 nan 0.000 0.450 216 E N 6.503 126.154 120.200 -0.916 0.000 2.199 216 E HA 0.288 4.645 4.350 0.012 0.000 0.265 216 E C -0.565 175.634 176.600 -0.668 0.000 0.882 216 E CA -0.678 55.375 56.400 -0.578 0.000 0.759 216 E CB 2.116 31.597 29.700 -0.364 0.000 1.148 216 E HN 0.821 nan 8.360 nan 0.000 0.412 217 L N 1.560 122.585 121.223 -0.330 0.000 2.027 217 L HA -0.095 4.252 4.340 0.012 0.000 0.206 217 L C 0.556 177.338 176.870 -0.147 0.000 1.074 217 L CA 1.764 56.505 54.840 -0.166 0.000 0.745 217 L CB -0.550 41.550 42.059 0.069 0.000 0.898 217 L HN 0.729 nan 8.230 nan 0.000 0.433 218 D N -3.472 116.859 120.400 -0.114 0.000 2.812 218 D HA 0.121 4.768 4.640 0.012 0.000 0.318 218 D C -0.118 176.122 176.300 -0.101 0.000 1.234 218 D CA -0.791 53.152 54.000 -0.095 0.000 0.989 218 D CB 0.449 41.222 40.800 -0.045 0.000 1.442 218 D HN -0.252 nan 8.370 nan 0.000 0.537 219 K N -0.701 119.648 120.400 -0.085 0.000 2.611 219 K HA 0.148 4.475 4.320 0.012 0.000 0.193 219 K C 0.116 176.687 176.600 -0.048 0.000 1.026 219 K CA 0.280 56.512 56.287 -0.092 0.000 1.063 219 K CB -0.247 32.197 32.500 -0.094 0.000 0.839 219 K HN 0.265 nan 8.250 nan 0.000 0.505 220 N N 0.309 119.006 118.700 -0.006 0.000 2.118 220 N HA 0.051 4.799 4.740 0.012 0.000 0.226 220 N C -0.750 174.818 175.510 0.096 0.000 1.305 220 N CA -0.016 53.078 53.050 0.074 0.000 0.890 220 N CB 0.815 39.326 38.487 0.041 0.000 1.118 220 N HN 0.083 nan 8.380 nan 0.000 0.511 221 N N 1.444 120.163 118.700 0.031 0.000 2.500 221 N HA 0.266 5.014 4.740 0.012 0.000 0.291 221 N C -0.908 174.524 175.510 -0.130 0.000 1.092 221 N CA -0.283 52.755 53.050 -0.020 0.000 0.890 221 N CB 2.537 41.051 38.487 0.045 0.000 1.466 221 N HN 0.181 nan 8.380 nan 0.000 0.507 222 R N 0.597 120.903 120.500 -0.322 0.000 2.774 222 R HA 0.595 4.942 4.340 0.012 0.000 0.272 222 R C -1.635 174.201 176.300 -0.773 0.000 1.000 222 R CA -0.735 55.131 56.100 -0.389 0.000 0.906 222 R CB 1.396 31.557 30.300 -0.231 0.000 1.227 222 R HN 0.263 nan 8.270 nan 0.000 0.468 223 Y N -0.381 119.951 120.300 0.053 0.000 2.545 223 Y HA 0.821 5.378 4.550 0.012 0.000 0.348 223 Y C -0.305 175.620 175.900 0.042 0.000 1.002 223 Y CA -0.806 57.334 58.100 0.067 0.000 1.039 223 Y CB 2.842 41.365 38.460 0.106 0.000 1.271 223 Y HN 0.977 nan 8.280 nan 0.000 0.467 224 A N 1.762 124.687 122.820 0.176 0.000 2.572 224 A HA 0.815 5.142 4.320 0.012 0.000 0.295 224 A C -2.439 175.246 177.584 0.169 0.000 1.072 224 A CA -0.644 51.471 52.037 0.129 0.000 0.691 224 A CB 1.845 20.878 19.000 0.056 0.000 1.291 224 A HN 0.629 nan 8.150 nan 0.000 0.404 225 L N 1.324 122.656 121.223 0.182 0.000 2.385 225 L HA 0.866 5.214 4.340 0.012 0.000 0.273 225 L C -0.085 176.929 176.870 0.240 0.000 0.990 225 L CA 0.374 55.356 54.840 0.236 0.000 0.821 225 L CB 2.181 44.397 42.059 0.262 0.000 1.279 225 L HN 1.082 nan 8.230 nan 0.000 0.412 226 T N 1.247 115.960 114.554 0.265 0.000 2.903 226 T HA 0.611 4.968 4.350 0.012 0.000 0.299 226 T C -1.425 173.366 174.700 0.153 0.000 1.093 226 T CA -0.625 61.585 62.100 0.183 0.000 1.002 226 T CB 1.562 70.467 68.868 0.062 0.000 1.127 226 T HN 0.518 nan 8.240 nan 0.000 0.488 227 Y N 1.016 121.210 120.300 -0.178 0.000 2.386 227 Y HA 0.651 5.212 4.550 0.018 0.000 0.334 227 Y C -0.596 174.984 175.900 -0.535 0.000 1.002 227 Y CA -1.210 56.547 58.100 -0.572 0.000 1.068 227 Y CB 1.783 39.820 38.460 -0.705 0.000 1.203 227 Y HN 0.958 nan 8.280 nan 0.000 0.443 228 R N 4.874 124.584 120.500 -1.316 0.000 2.320 228 R HA 0.469 4.816 4.340 0.012 0.000 0.319 228 R C -0.398 175.002 176.300 -1.499 0.000 0.969 228 R CA -0.392 55.058 56.100 -1.083 0.000 0.857 228 R CB 0.729 30.656 30.300 -0.622 0.000 1.160 228 R HN 0.854 nan 8.270 nan 0.000 0.491 229 S N 2.339 117.104 115.700 -1.559 0.000 2.572 229 S HA -0.045 4.432 4.470 0.012 0.000 0.267 229 S C 0.274 174.499 174.600 -0.625 0.000 1.361 229 S CA -0.521 56.981 58.200 -1.164 0.000 1.009 229 S CB 0.914 63.421 63.200 -1.155 0.000 0.888 229 S HN 0.750 nan 8.310 nan 0.000 0.553 230 E N -0.079 119.901 120.200 -0.366 0.000 2.392 230 E HA 0.380 4.737 4.350 0.012 0.000 0.259 230 E C -1.274 175.209 176.600 -0.194 0.000 1.108 230 E CA -0.628 55.625 56.400 -0.245 0.000 0.916 230 E CB 0.686 30.308 29.700 -0.131 0.000 0.989 230 E HN 0.508 nan 8.360 nan 0.000 0.432 231 V N 4.214 124.016 119.914 -0.188 0.000 2.482 231 V HA 0.250 4.377 4.120 0.012 0.000 0.295 231 V C -0.736 175.272 176.094 -0.143 0.000 1.026 231 V CA -0.817 61.394 62.300 -0.148 0.000 0.856 231 V CB 1.651 33.371 31.823 -0.173 0.000 1.001 231 V HN 0.618 nan 8.190 nan 0.000 0.424 232 K N 5.574 125.923 120.400 -0.086 0.000 2.234 232 K HA 0.640 4.967 4.320 0.012 0.000 0.277 232 K C -0.880 175.642 176.600 -0.130 0.000 1.038 232 K CA -0.346 55.894 56.287 -0.078 0.000 0.888 232 K CB 1.864 34.355 32.500 -0.015 0.000 1.091 232 K HN 0.538 nan 8.250 nan 0.000 0.467 233 I N 3.104 123.552 120.570 -0.204 0.000 2.328 233 I HA 0.087 4.265 4.170 0.012 0.000 0.287 233 I C -0.416 175.480 176.117 -0.367 0.000 1.012 233 I CA -0.597 60.469 61.300 -0.391 0.000 1.195 233 I CB 1.182 38.795 38.000 -0.644 0.000 1.350 233 I HN 0.433 nan 8.210 nan 0.000 0.464 234 D N 7.684 127.939 120.400 -0.242 0.000 2.468 234 D HA 0.224 4.871 4.640 0.012 0.000 0.218 234 D C -0.199 176.051 176.300 -0.083 0.000 1.155 234 D CA 0.010 53.964 54.000 -0.076 0.000 0.924 234 D CB 0.437 41.259 40.800 0.036 0.000 1.029 234 D HN 0.175 nan 8.370 nan 0.000 0.515 235 F N 1.649 121.617 119.950 0.030 0.000 2.471 235 F HA 0.111 4.645 4.527 0.012 0.000 0.353 235 F C 1.491 177.283 175.800 -0.014 0.000 1.113 235 F CA 0.136 58.129 58.000 -0.011 0.000 1.262 235 F CB 0.971 39.938 39.000 -0.055 0.000 1.146 235 F HN -0.159 nan 8.300 nan 0.000 0.578 236 K N 2.855 123.344 120.400 0.148 0.000 2.664 236 K HA 0.466 4.793 4.320 0.012 0.000 0.234 236 K C -0.526 176.027 176.600 -0.079 0.000 0.980 236 K CA -0.094 56.123 56.287 -0.116 0.000 0.996 236 K CB 0.992 33.465 32.500 -0.045 0.000 1.190 236 K HN 0.851 nan 8.250 nan 0.000 0.479 237 G N 2.145 110.871 108.800 -0.124 0.000 3.195 237 G HA2 0.384 4.351 3.960 0.012 0.000 0.217 237 G HA3 0.384 4.351 3.960 0.012 0.000 0.217 237 G C -1.084 173.779 174.900 -0.063 0.000 1.166 237 G CA -0.699 44.360 45.100 -0.069 0.000 0.812 237 G HN 0.503 nan 8.290 nan 0.000 0.617 238 N N -0.746 117.946 118.700 -0.014 0.000 2.362 238 N HA 0.537 5.284 4.740 0.012 0.000 0.298 238 N C -1.892 173.686 175.510 0.112 0.000 1.048 238 N CA -0.430 52.645 53.050 0.042 0.000 0.858 238 N CB 2.456 40.970 38.487 0.045 0.000 1.218 238 N HN 0.488 nan 8.380 nan 0.000 0.488 239 Y N 1.376 121.686 120.300 0.016 0.000 2.512 239 Y HA 0.629 5.186 4.550 0.012 0.000 0.348 239 Y C -0.963 174.961 175.900 0.039 0.000 0.990 239 Y CA -0.453 57.662 58.100 0.025 0.000 1.033 239 Y CB 1.451 39.907 38.460 -0.006 0.000 1.259 239 Y HN 0.657 nan 8.280 nan 0.000 0.461 240 S N 2.497 117.560 115.700 -1.062 0.000 2.595 240 S HA 0.675 5.153 4.470 0.012 0.000 0.270 240 S C -1.451 172.708 174.600 -0.735 0.000 1.145 240 S CA -0.756 57.031 58.200 -0.688 0.000 0.825 240 S CB 1.279 64.299 63.200 -0.300 0.000 1.107 240 S HN 1.002 nan 8.310 nan 0.000 0.461 241 S N -0.119 115.382 115.700 -0.331 0.000 2.614 241 S HA 0.467 4.944 4.470 0.012 0.000 0.275 241 S C -0.907 173.639 174.600 -0.090 0.000 1.161 241 S CA -0.569 57.521 58.200 -0.182 0.000 0.969 241 S CB 1.398 64.574 63.200 -0.039 0.000 1.059 241 S HN 0.624 nan 8.310 nan 0.000 0.482 242 D N 2.983 123.332 120.400 -0.085 0.000 2.363 242 D HA 0.153 4.800 4.640 0.012 0.000 0.226 242 D C 0.661 176.953 176.300 -0.014 0.000 1.020 242 D CA 0.453 54.430 54.000 -0.039 0.000 0.892 242 D CB -0.022 40.763 40.800 -0.025 0.000 0.900 242 D HN 0.494 nan 8.370 nan 0.000 0.531 243 L N 0.857 122.055 121.223 -0.042 0.000 2.464 243 L HA 0.068 4.415 4.340 0.012 0.000 0.264 243 L C 1.091 178.023 176.870 0.103 0.000 1.199 243 L CA -0.369 54.441 54.840 -0.051 0.000 0.818 243 L CB 0.426 42.316 42.059 -0.281 0.000 1.102 243 L HN -0.040 nan 8.230 nan 0.000 0.473 244 N N 1.637 120.496 118.700 0.265 0.000 2.513 244 N HA -0.014 4.733 4.740 0.012 0.000 0.268 244 N C 1.032 176.737 175.510 0.326 0.000 1.180 244 N CA -0.179 53.040 53.050 0.282 0.000 0.948 244 N CB 0.982 39.642 38.487 0.288 0.000 1.083 244 N HN 0.548 nan 8.380 nan 0.000 0.455 245 R N 2.812 123.434 120.500 0.202 0.000 2.249 245 R HA -0.094 4.253 4.340 0.012 0.000 0.230 245 R C 1.481 177.898 176.300 0.195 0.000 1.121 245 R CA 1.418 57.627 56.100 0.183 0.000 0.997 245 R CB -0.416 29.955 30.300 0.118 0.000 0.867 245 R HN 0.476 nan 8.270 nan 0.000 0.465 246 A N 0.662 123.587 122.820 0.176 0.000 2.178 246 A HA -0.043 4.284 4.320 0.012 0.000 0.218 246 A C 1.460 179.148 177.584 0.173 0.000 1.157 246 A CA 0.665 52.776 52.037 0.122 0.000 0.689 246 A CB -0.613 18.402 19.000 0.025 0.000 0.787 246 A HN 0.395 nan 8.150 nan 0.000 0.465 247 F N 0.334 120.389 119.950 0.175 0.000 2.512 247 F HA 0.043 4.577 4.527 0.012 0.000 0.296 247 F C 1.138 177.103 175.800 0.276 0.000 1.110 247 F CA 0.255 58.376 58.000 0.203 0.000 1.446 247 F CB -0.199 38.873 39.000 0.120 0.000 1.092 247 F HN 0.224 nan 8.300 nan 0.000 0.554 248 N N 1.025 119.930 118.700 0.342 0.000 2.444 248 N HA -0.020 4.727 4.740 0.012 0.000 0.255 248 N C -0.318 175.205 175.510 0.022 0.000 1.255 248 N CA -0.025 53.138 53.050 0.189 0.000 0.933 248 N CB 0.112 38.669 38.487 0.118 0.000 1.143 248 N HN 0.078 nan 8.380 nan 0.000 0.453 249 N N 0.471 119.167 118.700 -0.006 0.000 2.738 249 N HA -0.213 4.534 4.740 0.012 0.000 0.249 249 N C -0.911 174.450 175.510 -0.249 0.000 1.047 249 N CA 0.865 53.843 53.050 -0.119 0.000 0.707 249 N CB -1.162 37.224 38.487 -0.168 0.000 0.937 249 N HN 0.601 nan 8.380 nan 0.000 0.545 250 Y N -0.981 119.341 120.300 0.037 0.000 2.471 250 Y HA 0.332 4.889 4.550 0.012 0.000 0.249 250 Y C 1.842 177.757 175.900 0.024 0.000 1.116 250 Y CA 0.583 58.699 58.100 0.027 0.000 1.240 250 Y CB 0.683 39.162 38.460 0.032 0.000 1.251 250 Y HN 0.318 nan 8.280 nan 0.000 0.527 251 G N 0.406 109.298 108.800 0.154 0.000 2.157 251 G HA2 -0.251 3.716 3.960 0.012 0.000 0.239 251 G HA3 -0.251 3.716 3.960 0.012 0.000 0.239 251 G C -0.213 174.743 174.900 0.093 0.000 0.982 251 G CA -0.245 44.911 45.100 0.093 0.000 0.650 251 G HN 0.063 nan 8.290 nan 0.000 0.527 252 L N 1.297 122.602 121.223 0.137 0.000 2.485 252 L HA 0.381 4.728 4.340 0.012 0.000 0.275 252 L C -1.377 175.533 176.870 0.067 0.000 1.207 252 L CA -1.271 53.635 54.840 0.110 0.000 0.855 252 L CB 0.133 42.292 42.059 0.167 0.000 1.114 252 L HN -0.025 nan 8.230 nan 0.000 0.485 253 P HA 0.331 nan 4.420 nan 0.000 0.230 253 P C -0.827 176.478 177.300 0.008 0.000 1.791 253 P CA -0.003 63.102 63.100 0.008 0.000 1.020 253 P CB 0.122 31.821 31.700 -0.001 0.000 1.977 254 I N 1.779 122.359 120.570 0.017 0.000 2.692 254 I HA 0.468 4.645 4.170 0.012 0.000 0.293 254 I C -2.565 173.571 176.117 0.032 0.000 1.200 254 I CA -3.018 58.293 61.300 0.018 0.000 1.036 254 I CB 2.017 40.026 38.000 0.013 0.000 1.258 254 I HN -0.061 nan 8.210 nan 0.000 0.421 255 P HA 0.142 nan 4.420 nan 0.000 0.270 255 P C -0.850 176.556 177.300 0.178 0.000 1.221 255 P CA -0.121 63.073 63.100 0.157 0.000 0.788 255 P CB 0.135 32.068 31.700 0.387 0.000 0.904 256 T N 1.433 116.096 114.554 0.182 0.000 2.829 256 T HA 0.303 4.660 4.350 0.012 0.000 0.293 256 T C 0.396 175.265 174.700 0.282 0.000 0.970 256 T CA 0.025 62.230 62.100 0.175 0.000 1.168 256 T CB -0.139 68.767 68.868 0.063 0.000 0.911 256 T HN 0.463 nan 8.240 nan 0.000 0.535 257 A N 3.397 126.332 122.820 0.192 0.000 2.401 257 A HA 0.501 4.828 4.320 0.012 0.000 0.259 257 A C 1.267 178.949 177.584 0.164 0.000 1.103 257 A CA -0.469 51.662 52.037 0.156 0.000 0.789 257 A CB 0.191 19.282 19.000 0.152 0.000 1.035 257 A HN 0.916 nan 8.150 nan 0.000 0.491 258 T N -0.834 113.795 114.554 0.125 0.000 3.231 258 T HA 0.438 4.796 4.350 0.012 0.000 0.292 258 T C 1.076 175.816 174.700 0.067 0.000 1.001 258 T CA 0.868 63.033 62.100 0.109 0.000 0.920 258 T CB -0.360 68.580 68.868 0.121 0.000 1.140 258 T HN 2.347 nan 8.240 nan 0.000 0.525 259 G N 0.829 109.670 108.800 0.068 0.000 2.258 259 G HA2 0.065 4.032 3.960 0.012 0.000 0.274 259 G HA3 0.065 4.032 3.960 0.012 0.000 0.274 259 G C 1.264 176.179 174.900 0.024 0.000 1.021 259 G CA 0.643 45.776 45.100 0.056 0.000 0.798 259 G HN 1.897 nan 8.290 nan 0.000 0.507 260 G N -1.849 106.950 108.800 -0.001 0.000 2.225 260 G HA2 0.154 4.121 3.960 0.012 0.000 0.254 260 G HA3 0.154 4.121 3.960 0.012 0.000 0.254 260 G C 0.901 175.777 174.900 -0.040 0.000 0.988 260 G CA 1.204 46.285 45.100 -0.033 0.000 0.625 260 G HN 2.308 nan 8.290 nan 0.000 0.527 261 A N 0.497 123.311 122.820 -0.010 0.000 2.425 261 A HA 0.622 4.949 4.320 0.012 0.000 0.249 261 A C 0.719 178.295 177.584 -0.014 0.000 1.084 261 A CA 1.191 53.225 52.037 -0.004 0.000 0.781 261 A CB 0.317 19.331 19.000 0.024 0.000 1.019 261 A HN 0.740 nan 8.150 nan 0.000 0.490 262 T N 2.590 117.131 114.554 -0.023 0.000 2.817 262 T HA 0.425 4.782 4.350 0.012 0.000 0.293 262 T C -0.004 174.717 174.700 0.034 0.000 0.964 262 T CA 0.110 62.197 62.100 -0.022 0.000 1.085 262 T CB 0.615 69.455 68.868 -0.046 0.000 0.921 262 T HN 0.713 nan 8.240 nan 0.000 0.502 263 Q N 1.992 121.844 119.800 0.086 0.000 2.365 263 Q HA 0.491 4.838 4.340 0.012 0.000 0.269 263 Q C -0.546 175.517 176.000 0.105 0.000 1.061 263 Q CA -0.634 55.239 55.803 0.117 0.000 0.816 263 Q CB 1.583 30.431 28.738 0.183 0.000 1.325 263 Q HN 0.587 nan 8.270 nan 0.000 0.446 264 S N 1.136 116.873 115.700 0.062 0.000 2.533 264 S HA 0.536 5.013 4.470 0.012 0.000 0.282 264 S C -0.343 174.238 174.600 -0.032 0.000 1.304 264 S CA 0.285 58.480 58.200 -0.008 0.000 1.063 264 S CB 0.143 63.340 63.200 -0.005 0.000 0.881 264 S HN 0.656 nan 8.310 nan 0.000 0.493 265 G N 2.993 111.705 108.800 -0.146 0.000 2.563 265 G HA2 0.651 4.618 3.960 0.012 0.000 0.302 265 G HA3 0.651 4.618 3.960 0.012 0.000 0.302 265 G C -2.058 172.644 174.900 -0.330 0.000 1.301 265 G CA -0.514 44.516 45.100 -0.117 0.000 0.965 265 G HN 0.631 nan 8.290 nan 0.000 0.480 266 Y N -0.112 120.224 120.300 0.060 0.000 2.409 266 Y HA 0.738 5.295 4.550 0.012 0.000 0.343 266 Y C -0.051 175.902 175.900 0.087 0.000 0.973 266 Y CA -0.926 57.224 58.100 0.083 0.000 1.064 266 Y CB 2.666 41.166 38.460 0.066 0.000 1.207 266 Y HN 0.530 nan 8.280 nan 0.000 0.452 267 L N 1.875 123.257 121.223 0.265 0.000 2.526 267 L HA 0.634 4.981 4.340 0.012 0.000 0.263 267 L C -1.258 175.775 176.870 0.273 0.000 0.943 267 L CA -0.256 54.720 54.840 0.227 0.000 0.859 267 L CB 2.260 44.413 42.059 0.156 0.000 1.313 267 L HN 0.615 nan 8.230 nan 0.000 0.406 268 T N 4.947 119.618 114.554 0.196 0.000 2.795 268 T HA 0.554 4.911 4.350 0.012 0.000 0.282 268 T C -0.928 173.871 174.700 0.166 0.000 0.980 268 T CA -0.219 61.967 62.100 0.144 0.000 1.012 268 T CB 1.311 70.236 68.868 0.094 0.000 0.936 268 T HN 0.403 nan 8.240 nan 0.000 0.457 269 L N 4.498 125.804 121.223 0.138 0.000 2.325 269 L HA 0.501 4.848 4.340 0.012 0.000 0.281 269 L C -0.546 176.359 176.870 0.058 0.000 1.004 269 L CA -0.384 54.556 54.840 0.166 0.000 0.823 269 L CB 0.919 43.114 42.059 0.227 0.000 1.236 269 L HN 0.547 nan 8.230 nan 0.000 0.415 270 N N 5.894 124.666 118.700 0.120 0.000 2.419 270 N HA 0.429 5.176 4.740 0.012 0.000 0.264 270 N C -1.168 174.250 175.510 -0.153 0.000 1.031 270 N CA -0.483 52.575 53.050 0.012 0.000 0.951 270 N CB 1.014 39.551 38.487 0.083 0.000 1.101 270 N HN 0.526 nan 8.380 nan 0.000 0.488 271 L N 4.514 125.548 121.223 -0.314 0.000 2.262 271 L HA 0.408 4.755 4.340 0.012 0.000 0.288 271 L C -2.220 174.303 176.870 -0.579 0.000 1.035 271 L CA -2.068 52.365 54.840 -0.678 0.000 0.820 271 L CB 1.010 42.678 42.059 -0.652 0.000 1.204 271 L HN 0.249 nan 8.230 nan 0.000 0.424 272 P HA -0.079 nan 4.420 nan 0.000 0.263 272 P C -0.525 176.535 177.300 -0.400 0.000 1.175 272 P CA 0.019 62.764 63.100 -0.591 0.000 0.761 272 P CB 0.328 31.369 31.700 -1.099 0.000 0.794 273 E N 3.601 123.610 120.200 -0.319 0.000 2.390 273 E HA 0.348 4.705 4.350 0.012 0.000 0.261 273 E C -0.321 176.083 176.600 -0.326 0.000 1.076 273 E CA -0.600 55.571 56.400 -0.381 0.000 0.905 273 E CB 0.740 30.279 29.700 -0.268 0.000 0.984 273 E HN 0.355 nan 8.360 nan 0.000 0.427 274 M N 2.416 121.752 119.600 -0.440 0.000 2.501 274 M HA 0.380 4.867 4.480 0.012 0.000 0.293 274 M C -2.087 174.110 176.300 -0.173 0.000 1.192 274 M CA -0.675 54.492 55.300 -0.222 0.000 0.886 274 M CB 1.880 34.341 32.600 -0.232 0.000 1.710 274 M HN 0.663 nan 8.290 nan 0.000 0.457 275 W N 2.829 124.167 121.300 0.063 0.000 2.819 275 W HA 0.574 5.239 4.660 0.008 0.000 0.337 275 W C -1.179 175.406 176.519 0.109 0.000 1.077 275 W CA -0.299 57.129 57.345 0.138 0.000 1.226 275 W CB 1.973 31.550 29.460 0.195 0.000 1.419 275 W HN 0.697 nan 8.180 nan 0.000 0.502 276 E N 2.199 122.634 120.200 0.392 0.000 2.321 276 E HA 0.350 4.707 4.350 0.012 0.000 0.281 276 E C -2.044 174.706 176.600 0.251 0.000 0.910 276 E CA -0.476 56.082 56.400 0.263 0.000 0.770 276 E CB 3.013 32.803 29.700 0.149 0.000 1.225 276 E HN 0.180 nan 8.360 nan 0.000 0.417 277 V N 3.109 123.161 119.914 0.230 0.000 2.459 277 V HA 0.704 4.831 4.120 0.012 0.000 0.295 277 V C -1.105 175.111 176.094 0.204 0.000 1.029 277 V CA 0.030 62.458 62.300 0.214 0.000 0.874 277 V CB 1.696 33.640 31.823 0.203 0.000 0.985 277 V HN 0.673 nan 8.190 nan 0.000 0.438 278 S N 3.765 119.572 115.700 0.178 0.000 2.570 278 S HA 0.928 5.405 4.470 0.012 0.000 0.286 278 S C -0.184 174.454 174.600 0.063 0.000 1.099 278 S CA -0.232 58.032 58.200 0.106 0.000 0.913 278 S CB 1.928 65.157 63.200 0.048 0.000 1.085 278 S HN 1.296 nan 8.310 nan 0.000 0.480 279 G N 0.870 109.540 108.800 -0.215 0.000 2.719 279 G HA2 0.589 4.556 3.960 0.012 0.000 0.298 279 G HA3 0.589 4.556 3.960 0.012 0.000 0.298 279 G C -2.199 172.301 174.900 -0.668 0.000 1.433 279 G CA -0.438 44.380 45.100 -0.470 0.000 1.034 279 G HN 0.564 nan 8.290 nan 0.000 0.517 280 Y N 2.572 122.534 120.300 -0.563 0.000 2.338 280 Y HA 0.571 5.127 4.550 0.011 0.000 0.333 280 Y C -0.962 174.818 175.900 -0.199 0.000 0.968 280 Y CA -1.171 56.749 58.100 -0.301 0.000 1.123 280 Y CB 1.735 40.069 38.460 -0.210 0.000 1.165 280 Y HN 0.414 nan 8.280 nan 0.000 0.452 281 N N 6.217 124.582 118.700 -0.559 0.000 2.448 281 N HA 0.256 5.003 4.740 0.012 0.000 0.279 281 N C -1.348 173.909 175.510 -0.421 0.000 1.025 281 N CA -0.696 52.155 53.050 -0.331 0.000 0.898 281 N CB 2.106 40.578 38.487 -0.025 0.000 1.303 281 N HN 0.671 nan 8.380 nan 0.000 0.495 282 R N 2.402 122.722 120.500 -0.299 0.000 2.391 282 R HA 0.160 4.507 4.340 0.012 0.000 0.310 282 R C 0.935 177.245 176.300 0.016 0.000 1.174 282 R CA -0.249 55.794 56.100 -0.096 0.000 1.118 282 R CB 0.050 30.381 30.300 0.052 0.000 1.134 282 R HN 0.433 nan 8.270 nan 0.000 0.524 283 V N -0.382 119.565 119.914 0.055 0.000 3.630 283 V HA 0.221 4.348 4.120 0.012 0.000 0.273 283 V C -0.030 176.131 176.094 0.112 0.000 1.248 283 V CA 0.473 62.816 62.300 0.072 0.000 1.170 283 V CB -0.573 31.285 31.823 0.058 0.000 0.899 283 V HN 0.680 nan 8.190 nan 0.000 0.457 284 D N -1.808 118.687 120.400 0.159 0.000 2.694 284 D HA 0.366 5.013 4.640 0.012 0.000 0.260 284 D C -2.758 173.643 176.300 0.169 0.000 1.250 284 D CA -0.934 53.177 54.000 0.185 0.000 0.763 284 D CB 1.534 42.516 40.800 0.303 0.000 1.311 284 D HN -0.200 nan 8.370 nan 0.000 0.420 285 P HA -0.026 nan 4.420 nan 0.000 0.222 285 P C 0.373 177.716 177.300 0.072 0.000 1.147 285 P CA 1.193 64.325 63.100 0.053 0.000 0.790 285 P CB 0.224 31.945 31.700 0.035 0.000 0.780 286 Q N -3.790 116.127 119.800 0.195 0.000 2.214 286 Q HA 0.093 4.440 4.340 0.012 0.000 0.229 286 Q C -0.410 175.661 176.000 0.118 0.000 0.835 286 Q CA -0.025 55.886 55.803 0.179 0.000 0.953 286 Q CB 0.457 29.294 28.738 0.165 0.000 1.131 286 Q HN 0.257 nan 8.270 nan 0.000 0.501 287 W N 0.396 121.910 121.300 0.357 0.000 2.739 287 W HA 0.682 5.349 4.660 0.011 0.000 0.331 287 W C -0.727 175.907 176.519 0.192 0.000 1.049 287 W CA -0.635 56.876 57.345 0.276 0.000 1.234 287 W CB 1.653 31.201 29.460 0.147 0.000 1.404 287 W HN -0.165 nan 8.180 nan 0.000 0.477 288 A N 4.108 127.163 122.820 0.390 0.000 2.475 288 A HA 0.846 5.173 4.320 0.012 0.000 0.301 288 A C -1.815 175.802 177.584 0.054 0.000 1.059 288 A CA -0.814 51.304 52.037 0.134 0.000 0.710 288 A CB 1.554 20.648 19.000 0.157 0.000 1.288 288 A HN 0.755 nan 8.150 nan 0.000 0.408 289 I N 2.803 123.314 120.570 -0.099 0.000 2.509 289 I HA 0.602 4.780 4.170 0.012 0.000 0.293 289 I C -1.166 174.872 176.117 -0.131 0.000 1.020 289 I CA -0.571 60.653 61.300 -0.127 0.000 1.088 289 I CB 1.316 39.334 38.000 0.029 0.000 1.267 289 I HN 0.893 nan 8.210 nan 0.000 0.430 290 H N 5.678 124.785 119.070 0.062 0.000 2.806 290 H HA 0.538 5.101 4.556 0.012 0.000 0.367 290 H C -1.969 173.378 175.328 0.031 0.000 1.136 290 H CA -0.674 55.321 56.048 -0.089 0.000 1.178 290 H CB 1.560 31.333 29.762 0.018 0.000 1.718 290 H HN 0.617 nan 8.280 nan 0.000 0.540 291 Y N -0.074 120.352 120.300 0.209 0.000 2.638 291 Y HA 0.643 5.200 4.550 0.011 0.000 0.335 291 Y C -1.061 174.948 175.900 0.181 0.000 1.155 291 Y CA -0.974 57.228 58.100 0.170 0.000 1.046 291 Y CB 1.532 40.064 38.460 0.121 0.000 1.303 291 Y HN 0.963 nan 8.280 nan 0.000 0.460 292 S N 1.170 117.070 115.700 0.335 0.000 2.578 292 S HA 0.700 5.177 4.470 0.012 0.000 0.272 292 S C -2.475 172.284 174.600 0.265 0.000 1.145 292 S CA -0.776 57.586 58.200 0.270 0.000 0.835 292 S CB 1.967 65.278 63.200 0.185 0.000 1.104 292 S HN 1.255 nan 8.310 nan 0.000 0.458 293 L N 1.522 122.898 121.223 0.256 0.000 2.372 293 L HA 0.914 5.261 4.340 0.012 0.000 0.274 293 L C -0.447 176.590 176.870 0.279 0.000 0.988 293 L CA -0.354 54.648 54.840 0.270 0.000 0.833 293 L CB 1.134 43.355 42.059 0.269 0.000 1.236 293 L HN 1.247 nan 8.230 nan 0.000 0.410 294 A N 4.414 127.397 122.820 0.272 0.000 2.337 294 A HA 0.680 5.007 4.320 0.012 0.000 0.329 294 A C -1.915 175.830 177.584 0.268 0.000 1.146 294 A CA -0.437 51.745 52.037 0.242 0.000 0.800 294 A CB 0.904 19.990 19.000 0.143 0.000 1.220 294 A HN 0.731 nan 8.150 nan 0.000 0.472 295 Y N 1.418 121.774 120.300 0.093 0.000 2.332 295 Y HA 0.489 5.047 4.550 0.014 0.000 0.326 295 Y C -0.316 175.590 175.900 0.010 0.000 0.978 295 Y CA -0.077 57.987 58.100 -0.060 0.000 1.205 295 Y CB 1.772 40.147 38.460 -0.142 0.000 1.131 295 Y HN 0.582 nan 8.280 nan 0.000 0.462 296 T N 4.282 118.682 114.554 -0.257 0.000 2.749 296 T HA 0.168 4.525 4.350 0.012 0.000 0.287 296 T C 0.000 174.494 174.700 -0.343 0.000 0.970 296 T CA -0.614 61.345 62.100 -0.234 0.000 0.980 296 T CB 0.815 69.549 68.868 -0.223 0.000 0.924 296 T HN 0.624 nan 8.240 nan 0.000 0.456 297 S N 3.134 118.726 115.700 -0.181 0.000 4.175 297 S HA 0.025 4.502 4.470 0.012 0.000 0.193 297 S C 0.804 175.364 174.600 -0.068 0.000 1.373 297 S CA -0.546 57.621 58.200 -0.055 0.000 0.908 297 S CB -0.493 62.786 63.200 0.132 0.000 1.547 297 S HN 0.764 nan 8.310 nan 0.000 0.440 298 W N 1.694 122.972 121.300 -0.036 0.000 2.538 298 W HA -0.146 4.522 4.660 0.012 0.000 0.254 298 W C 2.351 178.969 176.519 0.165 0.000 1.249 298 W CA 0.777 58.168 57.345 0.078 0.000 1.253 298 W CB -0.340 29.197 29.460 0.128 0.000 1.130 298 W HN 0.619 nan 8.180 nan 0.000 0.618 299 S N -0.638 115.242 115.700 0.300 0.000 2.537 299 S HA -0.213 4.264 4.470 0.012 0.000 0.240 299 S C 1.401 176.115 174.600 0.189 0.000 0.981 299 S CA 0.972 59.318 58.200 0.244 0.000 0.948 299 S CB -0.393 62.917 63.200 0.183 0.000 0.759 299 S HN 0.481 nan 8.310 nan 0.000 0.531 300 Q N -0.331 119.565 119.800 0.161 0.000 2.435 300 Q HA 0.204 4.551 4.340 0.012 0.000 0.207 300 Q C -0.338 175.758 176.000 0.159 0.000 0.956 300 Q CA 0.286 56.152 55.803 0.106 0.000 0.917 300 Q CB 0.016 28.767 28.738 0.022 0.000 0.997 300 Q HN 0.666 nan 8.270 nan 0.000 0.497 301 F N 1.504 121.475 119.950 0.035 0.000 2.309 301 F HA 0.199 4.732 4.527 0.011 0.000 0.366 301 F C 0.653 176.391 175.800 -0.104 0.000 1.104 301 F CA -0.415 57.566 58.000 -0.030 0.000 1.179 301 F CB 0.671 39.682 39.000 0.018 0.000 1.437 301 F HN -0.172 nan 8.300 nan 0.000 0.528 302 Q N 3.281 122.883 119.800 -0.330 0.000 2.349 302 Q HA 0.085 4.432 4.340 0.012 0.000 0.209 302 Q C -0.185 175.481 176.000 -0.557 0.000 0.920 302 Q CA 0.740 56.330 55.803 -0.354 0.000 0.901 302 Q CB 0.433 29.108 28.738 -0.105 0.000 1.021 302 Q HN 0.839 nan 8.270 nan 0.000 0.519 303 Q N -1.412 118.025 119.800 -0.604 0.000 2.776 303 Q HA 0.436 4.783 4.340 0.012 0.000 0.289 303 Q C -1.486 174.338 176.000 -0.293 0.000 0.912 303 Q CA -0.517 55.013 55.803 -0.456 0.000 0.789 303 Q CB 0.540 29.177 28.738 -0.168 0.000 1.498 303 Q HN -0.030 nan 8.270 nan 0.000 0.408 304 L N 1.557 122.704 121.223 -0.126 0.000 2.298 304 L HA 0.609 4.956 4.340 0.012 0.000 0.284 304 L C -0.820 176.118 176.870 0.114 0.000 1.013 304 L CA -0.549 54.331 54.840 0.067 0.000 0.824 304 L CB 1.516 43.679 42.059 0.174 0.000 1.221 304 L HN 0.641 nan 8.230 nan 0.000 0.418 305 K N 3.593 124.060 120.400 0.111 0.000 2.579 305 K HA 0.644 4.971 4.320 0.012 0.000 0.250 305 K C -1.078 175.597 176.600 0.125 0.000 0.952 305 K CA -0.415 55.937 56.287 0.107 0.000 0.857 305 K CB 1.859 34.390 32.500 0.052 0.000 1.123 305 K HN 0.626 nan 8.250 nan 0.000 0.433 306 A N 2.939 125.848 122.820 0.147 0.000 2.301 306 A HA 0.590 4.917 4.320 0.012 0.000 0.312 306 A C -0.583 177.032 177.584 0.051 0.000 1.182 306 A CA -0.276 51.818 52.037 0.095 0.000 0.826 306 A CB 1.255 20.290 19.000 0.057 0.000 1.134 306 A HN 0.636 nan 8.150 nan 0.000 0.501 307 T N 1.322 115.937 114.554 0.102 0.000 2.893 307 T HA 0.582 4.939 4.350 0.012 0.000 0.291 307 T C 0.475 175.288 174.700 0.187 0.000 1.028 307 T CA -0.125 62.037 62.100 0.104 0.000 0.995 307 T CB 1.481 70.411 68.868 0.103 0.000 1.051 307 T HN 1.014 nan 8.240 nan 0.000 0.470 308 S N 0.572 116.340 115.700 0.114 0.000 2.686 308 S HA 0.241 4.718 4.470 0.012 0.000 0.270 308 S C 1.651 176.377 174.600 0.210 0.000 1.194 308 S CA -0.021 58.269 58.200 0.150 0.000 0.990 308 S CB 0.384 63.624 63.200 0.067 0.000 1.029 308 S HN 0.845 nan 8.310 nan 0.000 0.560 309 T N -1.740 112.944 114.554 0.217 0.000 3.098 309 T HA -0.020 4.337 4.350 0.012 0.000 0.266 309 T C 1.445 176.185 174.700 0.067 0.000 1.145 309 T CA 0.868 63.078 62.100 0.183 0.000 1.092 309 T CB -0.835 68.139 68.868 0.176 0.000 0.908 309 T HN 0.763 nan 8.240 nan 0.000 0.526 310 S N -0.255 115.477 115.700 0.053 0.000 2.511 310 S HA 0.519 4.996 4.470 0.012 0.000 0.214 310 S C 1.821 176.424 174.600 0.005 0.000 0.997 310 S CA 0.215 58.429 58.200 0.023 0.000 0.908 310 S CB -0.076 63.139 63.200 0.025 0.000 0.803 310 S HN 1.066 nan 8.310 nan 0.000 0.504 311 G N 1.203 110.008 108.800 0.007 0.000 2.159 311 G HA2 -0.164 3.803 3.960 0.012 0.000 0.227 311 G HA3 -0.164 3.803 3.960 0.012 0.000 0.227 311 G C -0.582 174.318 174.900 0.001 0.000 0.986 311 G CA -0.053 45.043 45.100 -0.008 0.000 0.651 311 G HN 0.521 nan 8.290 nan 0.000 0.523 312 D N 1.038 121.442 120.400 0.006 0.000 2.341 312 D HA 0.474 5.121 4.640 0.012 0.000 0.245 312 D C 0.540 176.830 176.300 -0.017 0.000 1.106 312 D CA 0.450 54.446 54.000 -0.006 0.000 0.905 312 D CB 0.979 41.777 40.800 -0.004 0.000 1.202 312 D HN 0.027 nan 8.370 nan 0.000 0.426 313 T N 2.977 117.516 114.554 -0.026 0.000 2.727 313 T HA 0.084 4.441 4.350 0.012 0.000 0.295 313 T C 1.309 175.959 174.700 -0.083 0.000 0.915 313 T CA -0.579 61.496 62.100 -0.040 0.000 1.066 313 T CB 0.501 69.349 68.868 -0.033 0.000 0.891 313 T HN 0.095 nan 8.240 nan 0.000 0.516 314 L N 2.745 123.873 121.223 -0.158 0.000 2.249 314 L HA 0.426 4.774 4.340 0.012 0.000 0.207 314 L C 0.343 177.078 176.870 -0.226 0.000 1.090 314 L CA 1.119 55.747 54.840 -0.353 0.000 0.802 314 L CB -0.696 40.838 42.059 -0.875 0.000 0.947 314 L HN 0.621 nan 8.230 nan 0.000 0.453 315 F N -0.362 119.435 119.950 -0.256 0.000 2.604 315 F HA 0.523 5.056 4.527 0.011 0.000 0.316 315 F C -0.708 175.058 175.800 -0.057 0.000 1.136 315 F CA -0.620 57.318 58.000 -0.105 0.000 0.989 315 F CB 1.262 40.240 39.000 -0.037 0.000 1.258 315 F HN -0.094 nan 8.300 nan 0.000 0.451 316 Q N 4.933 124.391 119.800 -0.570 0.000 2.309 316 Q HA 0.465 4.812 4.340 0.012 0.000 0.273 316 Q C -2.078 173.668 176.000 -0.425 0.000 1.040 316 Q CA -1.014 54.606 55.803 -0.305 0.000 0.834 316 Q CB 2.122 30.771 28.738 -0.147 0.000 1.345 316 Q HN 0.563 nan 8.270 nan 0.000 0.414 317 K N 2.073 122.359 120.400 -0.190 0.000 2.613 317 K HA 0.275 4.602 4.320 0.012 0.000 0.248 317 K C -1.874 174.699 176.600 -0.044 0.000 0.959 317 K CA -0.542 55.679 56.287 -0.110 0.000 0.855 317 K CB 0.942 33.434 32.500 -0.014 0.000 1.143 317 K HN 0.695 nan 8.250 nan 0.000 0.437 318 H N 2.758 121.774 119.070 -0.090 0.000 2.803 318 H HA 0.198 4.760 4.556 0.011 0.000 0.330 318 H C 0.135 175.415 175.328 -0.079 0.000 1.057 318 H CA 0.637 56.632 56.048 -0.088 0.000 1.458 318 H CB 1.076 30.809 29.762 -0.047 0.000 1.470 318 H HN 0.690 nan 8.280 nan 0.000 0.560 319 E N 3.115 122.853 120.200 -0.770 0.000 2.306 319 E HA 0.121 4.479 4.350 0.012 0.000 0.201 319 E C 1.057 177.402 176.600 -0.424 0.000 0.874 319 E CA 0.703 56.774 56.400 -0.547 0.000 0.972 319 E CB 0.001 29.103 29.700 -0.997 0.000 0.957 319 E HN 0.963 nan 8.360 nan 0.000 0.492 320 G N 2.959 111.317 108.800 -0.736 0.000 2.393 320 G HA2 -0.287 3.680 3.960 0.012 0.000 0.299 320 G HA3 -0.287 3.680 3.960 0.012 0.000 0.299 320 G C 0.069 175.100 174.900 0.219 0.000 0.990 320 G CA 0.423 45.401 45.100 -0.204 0.000 1.118 320 G HN 0.149 nan 8.290 nan 0.000 0.513 321 F N -0.187 119.746 119.950 -0.028 0.000 2.403 321 F HA 0.422 4.955 4.527 0.011 0.000 0.320 321 F C 1.300 177.165 175.800 0.108 0.000 1.176 321 F CA -0.176 57.871 58.000 0.077 0.000 1.206 321 F CB 0.924 40.059 39.000 0.226 0.000 1.235 321 F HN 0.317 nan 8.300 nan 0.000 0.565 322 K N 0.292 120.838 120.400 0.244 0.000 2.340 322 K HA 0.372 4.699 4.320 0.012 0.000 0.244 322 K C -1.589 175.105 176.600 0.156 0.000 0.973 322 K CA -1.140 55.249 56.287 0.171 0.000 0.828 322 K CB 1.525 34.084 32.500 0.097 0.000 1.226 322 K HN 0.277 nan 8.250 nan 0.000 0.437 323 D N 0.689 121.146 120.400 0.095 0.000 2.449 323 D HA 0.244 4.891 4.640 0.012 0.000 0.236 323 D C -0.457 175.735 176.300 -0.180 0.000 1.149 323 D CA 0.402 54.340 54.000 -0.103 0.000 0.878 323 D CB 1.119 41.790 40.800 -0.215 0.000 1.198 323 D HN 0.705 nan 8.370 nan 0.000 0.446 324 A N 1.483 124.114 122.820 -0.314 0.000 2.515 324 A HA 0.630 4.957 4.320 0.012 0.000 0.296 324 A C -1.541 175.873 177.584 -0.282 0.000 1.094 324 A CA -0.716 51.220 52.037 -0.169 0.000 0.718 324 A CB 1.062 20.035 19.000 -0.046 0.000 1.307 324 A HN 0.430 nan 8.150 nan 0.000 0.408 325 Y N 0.052 120.323 120.300 -0.049 0.000 2.567 325 Y HA 0.783 5.340 4.550 0.011 0.000 0.333 325 Y C 0.605 176.506 175.900 0.002 0.000 1.106 325 Y CA -0.474 57.654 58.100 0.047 0.000 1.157 325 Y CB 1.663 40.213 38.460 0.150 0.000 1.277 325 Y HN 0.744 nan 8.280 nan 0.000 0.490 326 R N 2.161 122.804 120.500 0.238 0.000 2.574 326 R HA 0.543 4.890 4.340 0.012 0.000 0.288 326 R C -2.235 174.186 176.300 0.202 0.000 1.004 326 R CA -0.508 55.669 56.100 0.128 0.000 0.895 326 R CB 1.176 31.519 30.300 0.072 0.000 1.191 326 R HN 0.640 nan 8.270 nan 0.000 0.444 327 I N 2.835 123.531 120.570 0.210 0.000 2.509 327 I HA 0.608 4.785 4.170 0.012 0.000 0.293 327 I C -0.673 175.585 176.117 0.234 0.000 1.020 327 I CA -0.546 60.896 61.300 0.237 0.000 1.088 327 I CB 1.772 39.922 38.000 0.250 0.000 1.267 327 I HN 0.818 nan 8.210 nan 0.000 0.430 328 A N 6.614 129.571 122.820 0.229 0.000 2.486 328 A HA 0.819 5.146 4.320 0.012 0.000 0.300 328 A C -1.910 175.821 177.584 0.245 0.000 1.048 328 A CA -0.468 51.704 52.037 0.224 0.000 0.696 328 A CB 2.118 21.237 19.000 0.198 0.000 1.278 328 A HN 0.520 nan 8.150 nan 0.000 0.405 329 L N 1.460 122.813 121.223 0.218 0.000 2.464 329 L HA 0.931 5.278 4.340 0.012 0.000 0.266 329 L C -0.079 176.873 176.870 0.137 0.000 0.965 329 L CA 0.475 55.439 54.840 0.206 0.000 0.833 329 L CB 2.007 44.161 42.059 0.158 0.000 1.296 329 L HN 1.356 nan 8.230 nan 0.000 0.405 330 G N 1.285 110.111 108.800 0.042 0.000 2.660 330 G HA2 0.686 4.653 3.960 0.012 0.000 0.290 330 G HA3 0.686 4.653 3.960 0.012 0.000 0.290 330 G C -1.464 173.072 174.900 -0.606 0.000 1.432 330 G CA 0.012 45.055 45.100 -0.095 0.000 0.807 330 G HN 0.802 nan 8.290 nan 0.000 0.485 331 T N -2.449 111.918 114.554 -0.312 0.000 2.903 331 T HA 0.758 5.115 4.350 0.012 0.000 0.299 331 T C -0.744 174.037 174.700 0.135 0.000 1.093 331 T CA -0.701 61.272 62.100 -0.212 0.000 1.002 331 T CB 2.100 71.036 68.868 0.113 0.000 1.127 331 T HN 0.511 nan 8.240 nan 0.000 0.488 332 T N 2.329 117.017 114.554 0.224 0.000 2.829 332 T HA 0.507 4.865 4.350 0.012 0.000 0.280 332 T C -1.863 172.739 174.700 -0.162 0.000 0.999 332 T CA -0.491 61.629 62.100 0.034 0.000 0.983 332 T CB 0.875 69.678 68.868 -0.108 0.000 0.968 332 T HN 0.648 nan 8.240 nan 0.000 0.446 333 Y N 3.734 123.745 120.300 -0.482 0.000 2.464 333 Y HA 0.445 5.002 4.550 0.012 0.000 0.326 333 Y C -1.508 174.140 175.900 -0.420 0.000 0.969 333 Y CA -2.231 55.415 58.100 -0.756 0.000 1.270 333 Y CB 0.108 37.985 38.460 -0.972 0.000 1.103 333 Y HN 0.602 nan 8.280 nan 0.000 0.491 334 Y N 7.236 127.331 120.300 -0.342 0.000 2.616 334 Y HA 0.071 4.628 4.550 0.012 0.000 0.350 334 Y C 1.019 176.656 175.900 -0.438 0.000 1.119 334 Y CA -0.223 57.691 58.100 -0.310 0.000 1.467 334 Y CB -0.304 38.047 38.460 -0.181 0.000 1.287 334 Y HN 0.735 nan 8.280 nan 0.000 0.504 335 Y N 2.758 122.740 120.300 -0.531 0.000 2.049 335 Y HA -0.209 4.348 4.550 0.012 0.000 0.277 335 Y C 0.699 176.529 175.900 -0.116 0.000 1.143 335 Y CA 1.868 59.699 58.100 -0.448 0.000 1.115 335 Y CB 0.092 38.506 38.460 -0.077 0.000 0.975 335 Y HN 0.666 nan 8.280 nan 0.000 0.487 336 D N -3.121 117.196 120.400 -0.138 0.000 2.895 336 D HA 0.144 4.791 4.640 0.012 0.000 0.320 336 D C 0.063 176.298 176.300 -0.108 0.000 1.249 336 D CA -0.095 53.789 54.000 -0.194 0.000 0.997 336 D CB -0.056 40.600 40.800 -0.241 0.000 1.430 336 D HN -0.029 nan 8.370 nan 0.000 0.558 337 D N -1.185 119.141 120.400 -0.123 0.000 2.309 337 D HA -0.038 4.609 4.640 0.012 0.000 0.212 337 D C 0.974 177.124 176.300 -0.250 0.000 0.968 337 D CA 0.916 54.823 54.000 -0.155 0.000 0.882 337 D CB 0.022 40.743 40.800 -0.131 0.000 0.918 337 D HN 0.245 nan 8.370 nan 0.000 0.503 338 N N -0.913 117.620 118.700 -0.279 0.000 2.508 338 N HA 0.022 4.769 4.740 0.012 0.000 0.186 338 N C -0.061 174.973 175.510 -0.794 0.000 1.034 338 N CA 0.288 52.943 53.050 -0.660 0.000 0.885 338 N CB 0.135 38.239 38.487 -0.638 0.000 1.135 338 N HN 0.165 nan 8.380 nan 0.000 0.435 339 W N 1.624 122.819 121.300 -0.175 0.000 2.438 339 W HA 0.445 5.113 4.660 0.012 0.000 0.324 339 W C -0.233 175.999 176.519 -0.479 0.000 1.119 339 W CA -0.158 57.006 57.345 -0.302 0.000 1.221 339 W CB 1.276 30.710 29.460 -0.043 0.000 1.253 339 W HN -0.339 nan 8.180 nan 0.000 0.555 340 T N 3.237 117.428 114.554 -0.606 0.000 2.991 340 T HA 0.523 4.880 4.350 0.012 0.000 0.303 340 T C -1.363 172.829 174.700 -0.847 0.000 1.015 340 T CA -0.707 61.044 62.100 -0.581 0.000 1.007 340 T CB 0.647 69.295 68.868 -0.366 0.000 1.034 340 T HN 0.042 nan 8.240 nan 0.000 0.446 341 F N 2.492 122.363 119.950 -0.131 0.000 2.546 341 F HA 0.769 5.304 4.527 0.012 0.000 0.320 341 F C 0.519 176.289 175.800 -0.050 0.000 1.076 341 F CA -1.154 56.825 58.000 -0.036 0.000 0.928 341 F CB 1.911 40.932 39.000 0.035 0.000 1.189 341 F HN 0.438 nan 8.300 nan 0.000 0.465 342 R N 0.073 120.673 120.500 0.167 0.000 2.740 342 R HA 0.908 5.256 4.340 0.012 0.000 0.273 342 R C -1.793 174.595 176.300 0.147 0.000 0.998 342 R CA -0.828 55.349 56.100 0.128 0.000 0.900 342 R CB 2.166 32.495 30.300 0.048 0.000 1.223 342 R HN 0.607 nan 8.270 nan 0.000 0.466 343 T N -0.080 114.568 114.554 0.156 0.000 2.864 343 T HA 0.810 5.167 4.350 0.012 0.000 0.299 343 T C -0.747 174.033 174.700 0.133 0.000 1.166 343 T CA -0.659 61.523 62.100 0.136 0.000 1.007 343 T CB 2.109 71.057 68.868 0.133 0.000 1.219 343 T HN 0.887 nan 8.240 nan 0.000 0.506 344 G N 0.251 109.124 108.800 0.122 0.000 2.673 344 G HA2 0.664 4.631 3.960 0.012 0.000 0.292 344 G HA3 0.664 4.631 3.960 0.012 0.000 0.292 344 G C -2.249 172.742 174.900 0.152 0.000 1.450 344 G CA -0.542 44.636 45.100 0.130 0.000 0.837 344 G HN 0.586 nan 8.290 nan 0.000 0.505 345 I N 0.391 121.063 120.570 0.169 0.000 2.647 345 I HA 0.851 5.028 4.170 0.012 0.000 0.295 345 I C 0.196 176.462 176.117 0.248 0.000 1.078 345 I CA -0.689 60.737 61.300 0.210 0.000 1.048 345 I CB 2.183 40.286 38.000 0.172 0.000 1.239 345 I HN 0.979 nan 8.210 nan 0.000 0.421 346 A N 4.269 127.292 122.820 0.338 0.000 2.606 346 A HA 0.865 5.193 4.320 0.012 0.000 0.293 346 A C -2.031 175.839 177.584 0.477 0.000 1.082 346 A CA -0.496 51.757 52.037 0.359 0.000 0.685 346 A CB 1.486 20.653 19.000 0.277 0.000 1.284 346 A HN 0.516 nan 8.150 nan 0.000 0.408 347 F N 2.263 122.335 119.950 0.204 0.000 2.585 347 F HA 0.577 5.111 4.527 0.011 0.000 0.319 347 F C -1.646 174.201 175.800 0.079 0.000 1.165 347 F CA -1.123 56.917 58.000 0.067 0.000 0.949 347 F CB 1.879 40.854 39.000 -0.041 0.000 1.218 347 F HN 0.601 nan 8.300 nan 0.000 0.453 348 D N 3.855 123.877 120.400 -0.630 0.000 2.492 348 D HA 0.237 4.884 4.640 0.012 0.000 0.248 348 D C -0.978 174.836 176.300 -0.808 0.000 1.101 348 D CA -0.514 53.184 54.000 -0.504 0.000 0.840 348 D CB 1.659 42.397 40.800 -0.102 0.000 1.209 348 D HN 0.385 nan 8.370 nan 0.000 0.524 349 D N 0.616 120.620 120.400 -0.660 0.000 2.414 349 D HA 0.161 4.808 4.640 0.012 0.000 0.242 349 D C -0.382 175.748 176.300 -0.282 0.000 1.129 349 D CA 0.009 53.747 54.000 -0.436 0.000 0.885 349 D CB 1.101 41.830 40.800 -0.119 0.000 1.198 349 D HN 0.226 nan 8.370 nan 0.000 0.437 350 S N 2.667 118.218 115.700 -0.248 0.000 2.545 350 S HA 0.363 4.840 4.470 0.012 0.000 0.275 350 S C -1.904 172.511 174.600 -0.308 0.000 1.299 350 S CA -1.251 56.776 58.200 -0.288 0.000 1.048 350 S CB 1.179 64.228 63.200 -0.253 0.000 0.938 350 S HN 0.332 nan 8.310 nan 0.000 0.496 351 P HA 0.161 nan 4.420 nan 0.000 0.255 351 P C -0.646 176.274 177.300 -0.632 0.000 1.248 351 P CA 0.069 62.883 63.100 -0.477 0.000 0.807 351 P CB 0.071 31.371 31.700 -0.666 0.000 1.150 352 V N 2.105 121.594 119.914 -0.709 0.000 2.348 352 V HA 0.281 4.408 4.120 0.012 0.000 0.270 352 V C -2.261 173.681 176.094 -0.254 0.000 1.037 352 V CA -2.146 59.766 62.300 -0.646 0.000 0.872 352 V CB 0.784 32.212 31.823 -0.659 0.000 1.002 352 V HN -0.057 nan 8.190 nan 0.000 0.464 353 P HA 0.160 nan 4.420 nan 0.000 0.268 353 P C 0.899 178.197 177.300 -0.005 0.000 1.204 353 P CA 0.065 63.151 63.100 -0.023 0.000 0.768 353 P CB 0.991 32.714 31.700 0.039 0.000 0.842 354 A N 4.089 126.915 122.820 0.010 0.000 1.929 354 A HA -0.289 4.038 4.320 0.012 0.000 0.221 354 A C 1.865 179.480 177.584 0.052 0.000 1.211 354 A CA 2.071 54.124 52.037 0.028 0.000 0.657 354 A CB -1.304 17.718 19.000 0.037 0.000 0.827 354 A HN 0.701 nan 8.150 nan 0.000 0.462 355 Q N -0.245 119.593 119.800 0.063 0.000 2.500 355 Q HA -0.065 4.282 4.340 0.012 0.000 0.213 355 Q C 0.595 176.660 176.000 0.108 0.000 0.974 355 Q CA 1.705 57.557 55.803 0.082 0.000 0.918 355 Q CB -0.794 27.990 28.738 0.077 0.000 0.980 355 Q HN 0.867 nan 8.270 nan 0.000 0.505 356 N N -0.020 118.744 118.700 0.107 0.000 2.184 356 N HA 0.143 4.891 4.740 0.012 0.000 0.206 356 N C -0.460 175.125 175.510 0.126 0.000 1.151 356 N CA -0.415 52.720 53.050 0.142 0.000 0.878 356 N CB 0.678 39.263 38.487 0.162 0.000 1.014 356 N HN 0.076 nan 8.380 nan 0.000 0.512 357 R N 1.396 121.946 120.500 0.084 0.000 2.623 357 R HA 0.125 4.472 4.340 0.012 0.000 0.271 357 R C -0.000 176.362 176.300 0.104 0.000 1.043 357 R CA 0.327 56.468 56.100 0.069 0.000 1.083 357 R CB 0.610 30.939 30.300 0.048 0.000 0.974 357 R HN 0.093 nan 8.270 nan 0.000 0.436 358 S N 1.570 117.329 115.700 0.099 0.000 2.570 358 S HA 0.294 4.772 4.470 0.012 0.000 0.286 358 S C 0.950 175.566 174.600 0.027 0.000 1.099 358 S CA -1.068 57.181 58.200 0.082 0.000 0.913 358 S CB 1.174 64.445 63.200 0.120 0.000 1.085 358 S HN 0.718 nan 8.310 nan 0.000 0.480 359 I N -0.437 120.084 120.570 -0.081 0.000 2.830 359 I HA -0.003 4.174 4.170 0.012 0.000 0.263 359 I C 1.610 177.785 176.117 0.096 0.000 1.230 359 I CA 0.760 62.003 61.300 -0.094 0.000 1.480 359 I CB -0.633 37.117 38.000 -0.416 0.000 1.095 359 I HN 0.555 nan 8.210 nan 0.000 0.455 360 S N 2.229 117.987 115.700 0.096 0.000 2.402 360 S HA 0.155 4.632 4.470 0.012 0.000 0.229 360 S C 1.148 175.827 174.600 0.133 0.000 1.021 360 S CA 0.782 59.076 58.200 0.156 0.000 0.974 360 S CB -0.368 62.910 63.200 0.130 0.000 0.800 360 S HN 0.503 nan 8.310 nan 0.000 0.484 361 I N 1.671 122.321 120.570 0.133 0.000 2.833 361 I HA 0.280 4.457 4.170 0.012 0.000 0.286 361 I C -2.976 173.188 176.117 0.077 0.000 1.287 361 I CA -2.088 59.295 61.300 0.139 0.000 1.046 361 I CB 1.169 39.323 38.000 0.256 0.000 1.612 361 I HN -0.180 nan 8.210 nan 0.000 0.585 362 P HA 0.021 nan 4.420 nan 0.000 0.235 362 P C -0.270 177.017 177.300 -0.022 0.000 1.670 362 P CA 0.366 63.471 63.100 0.008 0.000 1.017 362 P CB -0.219 31.479 31.700 -0.004 0.000 1.945 363 D N 1.275 121.647 120.400 -0.047 0.000 2.387 363 D HA 0.383 5.030 4.640 0.012 0.000 0.251 363 D C -0.152 176.084 176.300 -0.107 0.000 1.141 363 D CA 0.023 53.963 54.000 -0.101 0.000 0.987 363 D CB 0.804 41.489 40.800 -0.190 0.000 1.116 363 D HN 0.070 nan 8.370 nan 0.000 0.491 364 Q N 0.727 120.452 119.800 -0.126 0.000 2.903 364 Q HA 0.172 4.519 4.340 0.012 0.000 0.277 364 Q C -1.737 174.189 176.000 -0.124 0.000 0.933 364 Q CA -0.808 54.936 55.803 -0.098 0.000 0.822 364 Q CB -0.132 28.581 28.738 -0.042 0.000 1.693 364 Q HN 0.316 nan 8.270 nan 0.000 0.447 365 D N 1.531 121.871 120.400 -0.100 0.000 2.525 365 D HA 0.203 4.850 4.640 0.012 0.000 0.235 365 D C -0.299 175.864 176.300 -0.227 0.000 1.137 365 D CA 0.588 54.471 54.000 -0.196 0.000 0.868 365 D CB 0.496 41.288 40.800 -0.013 0.000 1.180 365 D HN 0.266 nan 8.370 nan 0.000 0.465 366 R N 1.289 121.526 120.500 -0.439 0.000 2.740 366 R HA 0.544 4.892 4.340 0.012 0.000 0.282 366 R C -0.806 175.227 176.300 -0.445 0.000 0.969 366 R CA -0.823 55.049 56.100 -0.379 0.000 0.918 366 R CB 1.357 31.434 30.300 -0.372 0.000 1.175 366 R HN 0.228 nan 8.270 nan 0.000 0.464 367 F N 1.045 120.908 119.950 -0.144 0.000 2.467 367 F HA 0.440 4.975 4.527 0.013 0.000 0.336 367 F C -0.708 174.956 175.800 -0.226 0.000 1.123 367 F CA -0.888 57.134 58.000 0.038 0.000 0.964 367 F CB 1.047 40.085 39.000 0.063 0.000 1.136 367 F HN 0.318 nan 8.300 nan 0.000 0.447 368 W N 4.744 126.168 121.300 0.207 0.000 2.573 368 W HA 0.723 5.390 4.660 0.012 0.000 0.326 368 W C -1.220 175.375 176.519 0.127 0.000 1.049 368 W CA -0.893 56.520 57.345 0.114 0.000 1.220 368 W CB 1.694 31.206 29.460 0.088 0.000 1.373 368 W HN 0.269 nan 8.180 nan 0.000 0.507 369 L N 3.816 125.226 121.223 0.313 0.000 2.409 369 L HA 0.819 5.167 4.340 0.012 0.000 0.272 369 L C -0.360 176.646 176.870 0.226 0.000 0.980 369 L CA -0.520 54.462 54.840 0.236 0.000 0.826 369 L CB 1.354 43.529 42.059 0.194 0.000 1.268 369 L HN 0.430 nan 8.230 nan 0.000 0.407 370 S N 3.151 118.963 115.700 0.187 0.000 2.638 370 S HA 1.047 5.524 4.470 0.012 0.000 0.274 370 S C -0.944 173.737 174.600 0.135 0.000 1.157 370 S CA -0.282 58.016 58.200 0.163 0.000 0.826 370 S CB 1.642 64.916 63.200 0.123 0.000 1.139 370 S HN 1.372 nan 8.310 nan 0.000 0.474 371 A N -0.282 122.620 122.820 0.136 0.000 2.574 371 A HA 1.004 5.331 4.320 0.012 0.000 0.297 371 A C -0.173 177.482 177.584 0.119 0.000 1.062 371 A CA -0.316 51.801 52.037 0.133 0.000 0.686 371 A CB 1.266 20.358 19.000 0.152 0.000 1.285 371 A HN 1.984 nan 8.150 nan 0.000 0.403 372 G N -0.974 107.894 108.800 0.112 0.000 2.649 372 G HA2 0.808 4.775 3.960 0.012 0.000 0.290 372 G HA3 0.808 4.775 3.960 0.012 0.000 0.290 372 G C -0.990 173.980 174.900 0.117 0.000 1.426 372 G CA 0.205 45.353 45.100 0.080 0.000 0.794 372 G HN 1.569 nan 8.290 nan 0.000 0.483 373 T N -1.295 113.294 114.554 0.060 0.000 2.885 373 T HA 0.685 5.042 4.350 0.012 0.000 0.322 373 T C -1.386 173.255 174.700 -0.099 0.000 1.387 373 T CA -0.256 61.848 62.100 0.007 0.000 1.041 373 T CB 1.888 70.904 68.868 0.246 0.000 1.287 373 T HN 0.673 nan 8.240 nan 0.000 0.491 374 T N 3.515 117.925 114.554 -0.239 0.000 2.881 374 T HA 0.499 4.857 4.350 0.012 0.000 0.290 374 T C -1.825 172.617 174.700 -0.431 0.000 1.000 374 T CA -0.410 61.517 62.100 -0.288 0.000 0.978 374 T CB 0.949 69.645 68.868 -0.286 0.000 0.997 374 T HN 0.537 nan 8.240 nan 0.000 0.443 375 Y N 2.800 122.692 120.300 -0.680 0.000 2.331 375 Y HA 0.622 5.179 4.550 0.012 0.000 0.338 375 Y C -0.223 175.145 175.900 -0.886 0.000 0.976 375 Y CA -1.277 56.187 58.100 -1.060 0.000 1.137 375 Y CB 0.734 38.462 38.460 -1.219 0.000 1.172 375 Y HN 0.764 nan 8.280 nan 0.000 0.478 376 A N 6.733 128.728 122.820 -1.376 0.000 2.276 376 A HA 0.327 4.654 4.320 0.012 0.000 0.300 376 A C -0.107 176.840 177.584 -1.061 0.000 1.235 376 A CA -0.412 51.066 52.037 -0.932 0.000 0.867 376 A CB -0.302 18.337 19.000 -0.602 0.000 1.137 376 A HN 1.004 nan 8.150 nan 0.000 0.527 377 F N 1.344 121.026 119.950 -0.446 0.000 2.219 377 F HA -0.013 4.521 4.527 0.012 0.000 0.294 377 F C 1.231 176.936 175.800 -0.157 0.000 1.086 377 F CA 1.344 59.212 58.000 -0.219 0.000 1.330 377 F CB 0.286 39.282 39.000 -0.006 0.000 1.047 377 F HN 0.744 nan 8.300 nan 0.000 0.495 378 N N -1.613 117.117 118.700 0.049 0.000 2.542 378 N HA 0.038 4.785 4.740 0.012 0.000 0.253 378 N C 0.032 175.521 175.510 -0.035 0.000 1.461 378 N CA -0.268 52.788 53.050 0.010 0.000 1.115 378 N CB -0.552 37.974 38.487 0.064 0.000 1.439 378 N HN 0.087 nan 8.380 nan 0.000 0.533 379 K N -0.943 119.403 120.400 -0.089 0.000 3.426 379 K HA -0.259 4.068 4.320 0.012 0.000 0.315 379 K C -0.562 175.973 176.600 -0.108 0.000 1.293 379 K CA 2.163 58.389 56.287 -0.102 0.000 0.955 379 K CB -0.748 31.700 32.500 -0.087 0.000 1.238 379 K HN 0.479 nan 8.250 nan 0.000 0.441 380 D N -2.047 118.297 120.400 -0.093 0.000 2.186 380 D HA 0.229 4.876 4.640 0.012 0.000 0.316 380 D C -0.328 175.888 176.300 -0.141 0.000 1.071 380 D CA 0.721 54.600 54.000 -0.201 0.000 0.869 380 D CB 0.924 41.592 40.800 -0.220 0.000 1.623 380 D HN 0.253 nan 8.370 nan 0.000 0.531 381 A N 0.891 123.772 122.820 0.101 0.000 2.393 381 A HA 0.708 5.036 4.320 0.012 0.000 0.306 381 A C -0.322 177.401 177.584 0.233 0.000 1.050 381 A CA -0.341 51.879 52.037 0.305 0.000 0.724 381 A CB 1.715 20.993 19.000 0.463 0.000 1.248 381 A HN 0.017 nan 8.150 nan 0.000 0.424 382 S N 0.047 115.852 115.700 0.174 0.000 2.638 382 S HA 0.811 5.288 4.470 0.012 0.000 0.274 382 S C -1.382 173.167 174.600 -0.085 0.000 1.157 382 S CA -0.476 57.676 58.200 -0.079 0.000 0.826 382 S CB 1.324 64.401 63.200 -0.204 0.000 1.139 382 S HN 2.057 nan 8.310 nan 0.000 0.474 383 V N 0.913 120.638 119.914 -0.315 0.000 2.709 383 V HA 0.639 4.766 4.120 0.012 0.000 0.308 383 V C -1.982 173.903 176.094 -0.347 0.000 1.062 383 V CA -0.516 61.542 62.300 -0.403 0.000 0.901 383 V CB 1.911 33.439 31.823 -0.492 0.000 1.003 383 V HN 1.028 nan 8.190 nan 0.000 0.425 384 D N 4.352 124.557 120.400 -0.326 0.000 2.248 384 D HA 0.686 5.333 4.640 0.012 0.000 0.246 384 D C -0.985 175.178 176.300 -0.228 0.000 1.027 384 D CA -0.087 53.765 54.000 -0.246 0.000 0.853 384 D CB 2.345 43.012 40.800 -0.221 0.000 1.243 384 D HN 0.401 nan 8.370 nan 0.000 0.462 385 V N 0.657 120.477 119.914 -0.158 0.000 2.668 385 V HA 0.769 4.897 4.120 0.012 0.000 0.304 385 V C 0.206 176.254 176.094 -0.077 0.000 1.071 385 V CA -0.667 61.555 62.300 -0.130 0.000 0.894 385 V CB 2.152 33.988 31.823 0.021 0.000 1.008 385 V HN 0.689 nan 8.190 nan 0.000 0.425 386 G N 2.616 111.337 108.800 -0.131 0.000 2.660 386 G HA2 0.775 4.742 3.960 0.012 0.000 0.294 386 G HA3 0.775 4.742 3.960 0.012 0.000 0.294 386 G C -1.918 173.028 174.900 0.075 0.000 1.369 386 G CA -0.652 44.428 45.100 -0.034 0.000 0.912 386 G HN 0.602 nan 8.290 nan 0.000 0.479 387 V N -0.215 119.804 119.914 0.174 0.000 2.971 387 V HA 0.831 4.958 4.120 0.012 0.000 0.309 387 V C -0.395 175.866 176.094 0.279 0.000 1.130 387 V CA -0.744 61.747 62.300 0.318 0.000 0.964 387 V CB 2.108 34.186 31.823 0.425 0.000 1.029 387 V HN 0.914 nan 8.190 nan 0.000 0.427 388 S N 2.097 118.001 115.700 0.340 0.000 2.536 388 S HA 0.706 5.183 4.470 0.012 0.000 0.271 388 S C -2.113 172.626 174.600 0.232 0.000 1.134 388 S CA -0.404 57.973 58.200 0.296 0.000 0.897 388 S CB 1.464 64.851 63.200 0.312 0.000 1.094 388 S HN 0.716 nan 8.310 nan 0.000 0.473 389 Y N 5.014 125.251 120.300 -0.105 0.000 2.335 389 Y HA 0.668 5.225 4.550 0.012 0.000 0.338 389 Y C -0.500 175.219 175.900 -0.302 0.000 0.977 389 Y CA -0.944 56.837 58.100 -0.531 0.000 1.114 389 Y CB 1.379 39.339 38.460 -0.834 0.000 1.182 389 Y HN 0.657 nan 8.280 nan 0.000 0.463 390 M N 7.693 126.704 119.600 -0.982 0.000 2.227 390 M HA 0.292 4.779 4.480 0.012 0.000 0.335 390 M C -2.110 173.509 176.300 -1.136 0.000 1.053 390 M CA -0.207 54.380 55.300 -1.189 0.000 0.973 390 M CB 0.867 32.608 32.600 -1.431 0.000 1.623 390 M HN 0.893 nan 8.290 nan 0.000 0.434 391 H N 3.203 121.750 119.070 -0.871 0.000 2.547 391 H HA 0.676 5.239 4.556 0.012 0.000 0.342 391 H C -1.238 173.979 175.328 -0.185 0.000 1.048 391 H CA -0.091 55.640 56.048 -0.528 0.000 1.204 391 H CB 1.620 31.157 29.762 -0.376 0.000 1.493 391 H HN 0.937 nan 8.280 nan 0.000 0.511 392 G N 2.992 111.669 108.800 -0.205 0.000 2.453 392 G HA2 0.267 4.234 3.960 0.012 0.000 0.323 392 G HA3 0.267 4.234 3.960 0.012 0.000 0.323 392 G C -0.847 174.112 174.900 0.098 0.000 1.198 392 G CA -0.652 44.461 45.100 0.022 0.000 0.959 392 G HN 0.532 nan 8.290 nan 0.000 0.482 393 Q N 0.430 120.363 119.800 0.221 0.000 2.332 393 Q HA 0.384 4.731 4.340 0.012 0.000 0.263 393 Q C 0.362 176.409 176.000 0.078 0.000 0.979 393 Q CA 0.115 56.028 55.803 0.183 0.000 0.885 393 Q CB 0.665 29.541 28.738 0.229 0.000 1.218 393 Q HN 0.367 nan 8.270 nan 0.000 0.405 394 S N 2.445 118.183 115.700 0.064 0.000 2.549 394 S HA 0.485 4.963 4.470 0.012 0.000 0.279 394 S C -0.494 174.139 174.600 0.055 0.000 1.321 394 S CA -0.341 57.885 58.200 0.043 0.000 1.054 394 S CB 0.360 63.585 63.200 0.042 0.000 0.899 394 S HN 0.549 nan 8.310 nan 0.000 0.497 395 V N 1.019 120.964 119.914 0.052 0.000 3.102 395 V HA 0.671 4.798 4.120 0.012 0.000 0.312 395 V C -0.878 175.261 176.094 0.077 0.000 1.135 395 V CA -1.314 61.021 62.300 0.058 0.000 1.022 395 V CB 1.592 33.441 31.823 0.044 0.000 1.056 395 V HN 0.710 nan 8.190 nan 0.000 0.436 396 K N 1.674 122.122 120.400 0.081 0.000 2.110 396 K HA 0.780 5.108 4.320 0.012 0.000 0.263 396 K C -1.202 175.473 176.600 0.125 0.000 0.975 396 K CA -0.472 55.878 56.287 0.104 0.000 0.895 396 K CB 1.912 34.464 32.500 0.086 0.000 1.060 396 K HN 0.644 nan 8.250 nan 0.000 0.448 397 I N 2.196 122.878 120.570 0.187 0.000 2.512 397 I HA 0.201 4.378 4.170 0.012 0.000 0.287 397 I C -0.944 175.350 176.117 0.295 0.000 1.069 397 I CA -0.872 60.565 61.300 0.229 0.000 1.056 397 I CB 1.782 39.932 38.000 0.249 0.000 1.229 397 I HN 0.460 nan 8.210 nan 0.000 0.429 398 N N 6.010 124.840 118.700 0.216 0.000 2.476 398 N HA 0.360 5.107 4.740 0.012 0.000 0.257 398 N C -1.061 174.580 175.510 0.219 0.000 0.970 398 N CA -0.322 52.843 53.050 0.192 0.000 0.938 398 N CB 2.335 40.888 38.487 0.110 0.000 1.144 398 N HN 0.633 nan 8.380 nan 0.000 0.500 399 E N 1.136 121.521 120.200 0.308 0.000 2.263 399 E HA 0.484 4.841 4.350 0.012 0.000 0.268 399 E C 0.452 177.218 176.600 0.277 0.000 0.884 399 E CA -0.628 55.947 56.400 0.292 0.000 0.766 399 E CB 1.358 31.269 29.700 0.351 0.000 1.196 399 E HN 0.630 nan 8.360 nan 0.000 0.416 400 G N 5.101 113.991 108.800 0.149 0.000 2.596 400 G HA2 -0.277 3.690 3.960 0.012 0.000 0.295 400 G HA3 -0.277 3.690 3.960 0.012 0.000 0.295 400 G C -1.403 173.458 174.900 -0.065 0.000 1.240 400 G CA 0.165 45.299 45.100 0.057 0.000 0.985 400 G HN 0.613 nan 8.290 nan 0.000 0.555 401 P HA 0.251 nan 4.420 nan 0.000 0.257 401 P C -0.342 176.668 177.300 -0.484 0.000 1.281 401 P CA 0.423 63.274 63.100 -0.415 0.000 0.826 401 P CB 0.021 31.397 31.700 -0.541 0.000 1.237 402 Y N 0.112 120.357 120.300 -0.091 0.000 2.453 402 Y HA 0.492 5.049 4.550 0.012 0.000 0.326 402 Y C 0.934 176.636 175.900 -0.330 0.000 1.186 402 Y CA -0.843 57.066 58.100 -0.318 0.000 1.200 402 Y CB 1.394 39.504 38.460 -0.584 0.000 1.247 402 Y HN -0.223 nan 8.280 nan 0.000 0.482 403 Q N 2.263 121.876 119.800 -0.313 0.000 2.310 403 Q HA 0.468 4.815 4.340 0.012 0.000 0.270 403 Q C -1.671 174.151 176.000 -0.297 0.000 1.025 403 Q CA -0.493 55.213 55.803 -0.163 0.000 0.772 403 Q CB 1.862 30.560 28.738 -0.067 0.000 1.253 403 Q HN 0.547 nan 8.270 nan 0.000 0.450 404 F N 0.298 120.313 119.950 0.108 0.000 2.661 404 F HA 0.598 5.132 4.527 0.012 0.000 0.347 404 F C 0.108 175.959 175.800 0.086 0.000 1.086 404 F CA -0.964 57.098 58.000 0.103 0.000 1.016 404 F CB 1.639 40.710 39.000 0.118 0.000 1.368 404 F HN 0.367 nan 8.300 nan 0.000 0.505 405 E N -0.010 120.380 120.200 0.316 0.000 2.321 405 E HA 0.538 4.895 4.350 0.012 0.000 0.278 405 E C -1.730 174.967 176.600 0.162 0.000 0.902 405 E CA -0.551 55.960 56.400 0.186 0.000 0.758 405 E CB 1.970 31.750 29.700 0.132 0.000 1.213 405 E HN 0.629 nan 8.360 nan 0.000 0.426 406 S N 2.554 118.319 115.700 0.109 0.000 2.570 406 S HA 0.718 5.195 4.470 0.012 0.000 0.286 406 S C -1.016 173.604 174.600 0.033 0.000 1.099 406 S CA -0.932 57.310 58.200 0.069 0.000 0.913 406 S CB 1.785 65.015 63.200 0.051 0.000 1.085 406 S HN 0.520 nan 8.310 nan 0.000 0.480 407 E N 0.253 120.456 120.200 0.006 0.000 2.331 407 E HA 0.706 5.063 4.350 0.012 0.000 0.275 407 E C -0.670 175.891 176.600 -0.065 0.000 0.895 407 E CA -1.458 54.924 56.400 -0.030 0.000 0.753 407 E CB 1.754 31.440 29.700 -0.023 0.000 1.216 407 E HN 0.942 nan 8.360 nan 0.000 0.434 408 G N 1.879 110.608 108.800 -0.117 0.000 2.733 408 G HA2 0.583 4.550 3.960 0.012 0.000 0.297 408 G HA3 0.583 4.550 3.960 0.012 0.000 0.297 408 G C -1.428 173.325 174.900 -0.245 0.000 1.422 408 G CA -0.934 44.081 45.100 -0.141 0.000 0.942 408 G HN 0.646 nan 8.290 nan 0.000 0.510 409 K N -0.625 119.635 120.400 -0.232 0.000 2.499 409 K HA 0.912 5.239 4.320 0.012 0.000 0.277 409 K C -1.082 175.372 176.600 -0.243 0.000 1.025 409 K CA -1.131 54.940 56.287 -0.360 0.000 0.900 409 K CB 2.351 34.640 32.500 -0.352 0.000 1.494 409 K HN 1.433 nan 8.250 nan 0.000 0.442 410 A N 0.191 122.797 122.820 -0.357 0.000 2.594 410 A HA 0.609 4.936 4.320 0.012 0.000 0.296 410 A C -2.436 175.091 177.584 -0.094 0.000 1.061 410 A CA -0.859 51.113 52.037 -0.109 0.000 0.689 410 A CB 0.873 19.846 19.000 -0.046 0.000 1.280 410 A HN 0.643 nan 8.150 nan 0.000 0.406 411 W N 1.384 122.795 121.300 0.185 0.000 2.632 411 W HA 0.683 5.351 4.660 0.013 0.000 0.328 411 W C -0.694 175.987 176.519 0.269 0.000 1.044 411 W CA -0.456 57.047 57.345 0.263 0.000 1.225 411 W CB 1.896 31.497 29.460 0.234 0.000 1.396 411 W HN 0.443 nan 8.180 nan 0.000 0.499 412 L N 4.175 125.727 121.223 0.548 0.000 2.385 412 L HA 0.551 4.898 4.340 0.012 0.000 0.273 412 L C -1.135 176.027 176.870 0.486 0.000 0.990 412 L CA -0.952 54.156 54.840 0.446 0.000 0.821 412 L CB 1.355 43.626 42.059 0.353 0.000 1.279 412 L HN 0.343 nan 8.230 nan 0.000 0.412 413 F N 1.632 121.757 119.950 0.291 0.000 2.547 413 F HA 0.810 5.345 4.527 0.012 0.000 0.316 413 F C -0.185 175.754 175.800 0.231 0.000 1.121 413 F CA -0.492 57.651 58.000 0.238 0.000 0.911 413 F CB 2.225 41.345 39.000 0.201 0.000 1.179 413 F HN 0.428 nan 8.300 nan 0.000 0.443 414 G N 2.517 110.849 108.800 -0.780 0.000 2.696 414 G HA2 0.612 4.579 3.960 0.012 0.000 0.295 414 G HA3 0.612 4.579 3.960 0.012 0.000 0.295 414 G C -1.853 172.648 174.900 -0.666 0.000 1.398 414 G CA -0.845 43.904 45.100 -0.585 0.000 0.920 414 G HN 0.672 nan 8.290 nan 0.000 0.492 415 T N 1.121 115.457 114.554 -0.363 0.000 2.933 415 T HA 0.570 4.927 4.350 0.012 0.000 0.305 415 T C -0.797 173.840 174.700 -0.105 0.000 1.092 415 T CA -0.734 61.227 62.100 -0.233 0.000 1.008 415 T CB 1.751 70.563 68.868 -0.094 0.000 1.102 415 T HN 0.464 nan 8.240 nan 0.000 0.469 416 N N 1.148 119.749 118.700 -0.166 0.000 2.287 416 N HA 0.480 5.228 4.740 0.012 0.000 0.289 416 N C -1.722 173.709 175.510 -0.132 0.000 1.066 416 N CA -0.451 52.564 53.050 -0.058 0.000 0.841 416 N CB 1.995 40.423 38.487 -0.099 0.000 1.599 416 N HN 0.337 nan 8.380 nan 0.000 0.476 417 F N 1.280 121.251 119.950 0.035 0.000 2.420 417 F HA 0.402 4.936 4.527 0.012 0.000 0.342 417 F C 0.410 176.259 175.800 0.082 0.000 1.113 417 F CA -0.493 57.564 58.000 0.095 0.000 1.059 417 F CB 1.042 40.135 39.000 0.155 0.000 1.128 417 F HN 0.256 nan 8.300 nan 0.000 0.475 418 N N 1.936 120.766 118.700 0.216 0.000 2.370 418 N HA 0.521 5.269 4.740 0.012 0.000 0.303 418 N C -1.902 173.782 175.510 0.290 0.000 1.103 418 N CA -0.776 52.372 53.050 0.164 0.000 0.848 418 N CB 1.800 40.302 38.487 0.024 0.000 1.235 418 N HN 0.512 nan 8.380 nan 0.000 0.496 419 Y N 0.819 121.166 120.300 0.079 0.000 2.399 419 Y HA 0.553 5.111 4.550 0.012 0.000 0.327 419 Y C -1.721 174.060 175.900 -0.200 0.000 1.111 419 Y CA -1.007 57.052 58.100 -0.070 0.000 1.047 419 Y CB 1.276 39.671 38.460 -0.108 0.000 1.259 419 Y HN 0.623 nan 8.280 nan 0.000 0.434 420 A N 6.244 128.534 122.820 -0.884 0.000 2.318 420 A HA 0.746 5.074 4.320 0.012 0.000 0.317 420 A C -1.424 175.625 177.584 -0.893 0.000 1.159 420 A CA -0.417 51.255 52.037 -0.610 0.000 0.799 420 A CB 0.186 19.012 19.000 -0.291 0.000 1.194 420 A HN 0.593 nan 8.150 nan 0.000 0.479 421 F N 0.000 119.769 119.950 -0.302 0.000 2.286 421 F HA 0.000 4.534 4.527 0.012 0.000 0.279 421 F CA 0.000 57.901 58.000 -0.165 0.000 1.383 421 F CB 0.000 39.018 39.000 0.031 0.000 1.145 421 F HN 0.000 nan 8.300 nan 0.000 0.574