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 2r4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGFQLNEFSS SGLGRAYSGE GAIADDAGNV SRNPALITMF DRPTFSAGAV DATA SEQUENCE YIDPDVNISG TSPSGRSLKA DNIAPTAWVP NMHFVAPIND QFGWGASITS DATA SEQUENCE NYGLATEFND TYAGGSVGGT TDLETMNLNL SGAYRLNNAW SFGLGFNAVY DATA SEQUENCE ARAKIERFAG DLGQLVAGQI MQSPAGQTQQ GQALAATANG IDSNTKTAHL DATA SEQUENCE NGNQWGFGWN AEILYELDKN NRYALTYRSE VKIDFKGNYS SDLNRAFNXX DATA SEQUENCE XLPIPTATGG 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 0.000 177.395 177.584 -0.316 0.000 1.274 1 A CA 0.000 51.947 52.037 -0.150 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 G N 1.113 109.469 108.800 -0.740 0.000 2.808 2 G HA2 0.166 4.129 3.960 0.004 0.000 0.211 2 G HA3 0.166 4.129 3.960 0.004 0.000 0.211 2 G C 0.716 175.477 174.900 -0.230 0.000 1.364 2 G CA 1.680 46.355 45.100 -0.708 0.000 0.824 2 G HN 1.605 nan 8.290 nan 0.000 0.630 3 F N 0.028 119.970 119.950 -0.015 0.000 2.850 3 F HA 0.586 5.116 4.527 0.004 0.000 0.306 3 F C 0.406 176.380 175.800 0.289 0.000 1.162 3 F CA -0.963 57.115 58.000 0.131 0.000 1.327 3 F CB -0.111 38.954 39.000 0.108 0.000 0.953 3 F HN 0.072 nan 8.300 nan 0.000 0.507 4 Q N 1.944 121.878 119.800 0.223 0.000 2.260 4 Q HA 0.654 4.997 4.340 0.004 0.000 0.242 4 Q C -1.099 174.893 176.000 -0.014 0.000 0.932 4 Q CA -0.622 55.215 55.803 0.057 0.000 0.891 4 Q CB 1.808 30.578 28.738 0.055 0.000 1.222 4 Q HN 0.567 nan 8.270 nan 0.000 0.453 5 L N 2.277 123.417 121.223 -0.138 0.000 2.381 5 L HA 0.416 4.759 4.340 0.004 0.000 0.268 5 L C 0.270 177.038 176.870 -0.170 0.000 0.997 5 L CA -0.629 54.160 54.840 -0.085 0.000 0.818 5 L CB 1.853 43.886 42.059 -0.042 0.000 1.310 5 L HN 0.690 nan 8.230 nan 0.000 0.416 6 N N 0.436 119.014 118.700 -0.202 0.000 2.184 6 N HA 0.028 4.770 4.740 0.004 0.000 0.206 6 N C -0.468 174.590 175.510 -0.754 0.000 1.151 6 N CA 0.020 52.763 53.050 -0.511 0.000 0.878 6 N CB 0.848 38.864 38.487 -0.786 0.000 1.014 6 N HN 0.567 nan 8.380 nan 0.000 0.512 7 E N 1.127 121.138 120.200 -0.316 0.000 1.858 7 E HA -0.003 4.350 4.350 0.004 0.000 0.278 7 E C 0.473 177.069 176.600 -0.008 0.000 1.172 7 E CA -0.132 56.188 56.400 -0.133 0.000 1.127 7 E CB -0.789 28.914 29.700 0.005 0.000 1.084 7 E HN 0.397 nan 8.360 nan 0.000 0.455 8 F N -0.700 119.280 119.950 0.051 0.000 2.720 8 F HA 0.352 4.882 4.527 0.004 0.000 0.301 8 F C 0.307 176.248 175.800 0.236 0.000 1.103 8 F CA -0.490 57.592 58.000 0.137 0.000 1.291 8 F CB 0.282 39.344 39.000 0.103 0.000 1.086 8 F HN 0.076 nan 8.300 nan 0.000 0.592 9 S N -1.282 114.276 115.700 -0.236 0.000 2.565 9 S HA 0.407 4.880 4.470 0.004 0.000 0.269 9 S C 0.022 174.511 174.600 -0.185 0.000 1.153 9 S CA -0.182 57.949 58.200 -0.116 0.000 0.835 9 S CB 1.274 64.393 63.200 -0.134 0.000 1.122 9 S HN -0.013 nan 8.310 nan 0.000 0.462 10 S N 1.054 116.668 115.700 -0.143 0.000 2.470 10 S HA 0.044 4.517 4.470 0.004 0.000 0.225 10 S C 1.722 176.176 174.600 -0.244 0.000 1.006 10 S CA 0.873 58.953 58.200 -0.198 0.000 0.934 10 S CB -0.344 62.731 63.200 -0.209 0.000 0.778 10 S HN 0.679 nan 8.310 nan 0.000 0.517 11 S N 1.415 116.980 115.700 -0.226 0.000 2.368 11 S HA -0.024 4.448 4.470 0.004 0.000 0.224 11 S C 2.204 176.599 174.600 -0.341 0.000 1.029 11 S CA 1.103 59.168 58.200 -0.224 0.000 0.988 11 S CB -0.696 62.412 63.200 -0.154 0.000 0.838 11 S HN 0.642 nan 8.310 nan 0.000 0.462 12 G N 1.485 109.988 108.800 -0.494 0.000 2.422 12 G HA2 -0.133 3.829 3.960 0.004 0.000 0.218 12 G HA3 -0.133 3.829 3.960 0.004 0.000 0.218 12 G C 1.371 175.412 174.900 -1.432 0.000 1.140 12 G CA 0.612 45.194 45.100 -0.863 0.000 0.775 12 G HN 0.398 nan 8.290 nan 0.000 0.545 13 L N 1.504 122.105 121.223 -1.036 0.000 2.056 13 L HA 0.178 4.521 4.340 0.004 0.000 0.207 13 L C 2.733 179.405 176.870 -0.329 0.000 1.078 13 L CA 2.194 56.652 54.840 -0.638 0.000 0.749 13 L CB -0.899 41.052 42.059 -0.179 0.000 0.901 13 L HN 0.142 nan 8.230 nan 0.000 0.433 14 G N -0.433 108.208 108.800 -0.264 0.000 2.471 14 G HA2 -0.232 3.730 3.960 0.004 0.000 0.219 14 G HA3 -0.232 3.730 3.960 0.004 0.000 0.219 14 G C 1.466 176.317 174.900 -0.082 0.000 1.125 14 G CA 0.650 45.678 45.100 -0.120 0.000 0.775 14 G HN 0.599 nan 8.290 nan 0.000 0.548 15 R N -0.959 119.439 120.500 -0.169 0.000 2.468 15 R HA 0.612 4.955 4.340 0.004 0.000 0.280 15 R C 1.155 177.411 176.300 -0.074 0.000 0.963 15 R CA 0.584 56.658 56.100 -0.042 0.000 1.083 15 R CB -0.106 30.172 30.300 -0.037 0.000 1.200 15 R HN 0.423 nan 8.270 nan 0.000 0.541 16 A N 0.942 123.654 122.820 -0.180 0.000 2.860 16 A HA -0.274 4.048 4.320 0.004 0.000 0.267 16 A C -0.097 177.362 177.584 -0.208 0.000 1.421 16 A CA 1.024 52.986 52.037 -0.124 0.000 0.831 16 A CB -2.627 16.381 19.000 0.014 0.000 1.041 16 A HN 0.716 nan 8.150 nan 0.000 0.623 17 Y N -1.831 118.370 120.300 -0.165 0.000 3.168 17 Y HA -0.228 4.324 4.550 0.004 0.000 0.207 17 Y C 0.827 176.675 175.900 -0.087 0.000 1.280 17 Y CA 1.105 59.107 58.100 -0.163 0.000 1.235 17 Y CB -2.333 35.969 38.460 -0.263 0.000 1.370 17 Y HN 1.413 nan 8.280 nan 0.000 0.537 18 S N -0.513 115.220 115.700 0.055 0.000 2.420 18 S HA 0.615 5.087 4.470 0.004 0.000 0.313 18 S C 0.895 175.580 174.600 0.141 0.000 1.079 18 S CA -0.255 58.025 58.200 0.133 0.000 1.104 18 S CB 1.619 64.947 63.200 0.212 0.000 0.969 18 S HN 1.536 nan 8.310 nan 0.000 0.471 19 G N 2.779 111.634 108.800 0.091 0.000 2.198 19 G HA2 -0.224 3.738 3.960 0.004 0.000 0.257 19 G HA3 -0.224 3.738 3.960 0.004 0.000 0.257 19 G C 0.553 175.465 174.900 0.019 0.000 1.042 19 G CA 0.132 45.247 45.100 0.026 0.000 0.791 19 G HN 0.668 nan 8.290 nan 0.000 0.502 20 E N -0.286 119.957 120.200 0.071 0.000 2.333 20 E HA -0.063 4.289 4.350 0.004 0.000 0.198 20 E C 2.383 178.996 176.600 0.021 0.000 1.007 20 E CA 1.154 57.622 56.400 0.113 0.000 0.845 20 E CB -0.425 29.472 29.700 0.328 0.000 0.766 20 E HN 0.716 nan 8.360 nan 0.000 0.507 21 G N -0.006 108.789 108.800 -0.008 0.000 2.939 21 G HA2 0.146 4.108 3.960 0.004 0.000 0.210 21 G HA3 0.146 4.108 3.960 0.004 0.000 0.210 21 G C 1.295 176.160 174.900 -0.059 0.000 1.160 21 G CA 0.482 45.558 45.100 -0.040 0.000 0.770 21 G HN 0.303 nan 8.290 nan 0.000 0.543 22 A N -0.355 122.422 122.820 -0.072 0.000 2.431 22 A HA 0.600 4.922 4.320 0.004 0.000 0.239 22 A C 0.512 177.960 177.584 -0.227 0.000 1.230 22 A CA -0.249 51.716 52.037 -0.119 0.000 0.928 22 A CB 0.241 19.178 19.000 -0.104 0.000 1.006 22 A HN 0.322 nan 8.150 nan 0.000 0.520 23 I N -0.624 119.825 120.570 -0.201 0.000 2.648 23 I HA 0.635 4.808 4.170 0.004 0.000 0.304 23 I C -0.430 175.545 176.117 -0.237 0.000 1.009 23 I CA -0.874 60.224 61.300 -0.337 0.000 1.114 23 I CB 2.131 40.022 38.000 -0.182 0.000 1.293 23 I HN 0.029 nan 8.210 nan 0.000 0.449 24 A N 4.776 127.416 122.820 -0.299 0.000 3.464 24 A HA 0.284 4.607 4.320 0.004 0.000 0.243 24 A C -0.511 176.903 177.584 -0.284 0.000 1.100 24 A CA -0.475 51.445 52.037 -0.194 0.000 0.957 24 A CB -0.206 18.658 19.000 -0.227 0.000 1.340 24 A HN 0.713 nan 8.150 nan 0.000 0.645 25 D N 0.759 121.064 120.400 -0.159 0.000 2.354 25 D HA 0.108 4.751 4.640 0.004 0.000 0.209 25 D C 0.109 176.371 176.300 -0.063 0.000 1.015 25 D CA 1.311 55.230 54.000 -0.135 0.000 0.867 25 D CB 0.625 41.413 40.800 -0.020 0.000 0.933 25 D HN 0.815 nan 8.370 nan 0.000 0.520 26 D N -2.102 118.317 120.400 0.032 0.000 2.596 26 D HA 0.467 5.109 4.640 0.004 0.000 0.234 26 D C 0.576 177.009 176.300 0.221 0.000 1.181 26 D CA -0.886 53.185 54.000 0.119 0.000 0.856 26 D CB 1.228 42.054 40.800 0.044 0.000 1.498 26 D HN -0.188 nan 8.370 nan 0.000 0.446 27 A N 0.855 123.766 122.820 0.153 0.000 2.076 27 A HA 0.063 4.386 4.320 0.004 0.000 0.220 27 A C 2.065 179.495 177.584 -0.256 0.000 1.160 27 A CA 1.826 53.788 52.037 -0.125 0.000 0.653 27 A CB -1.471 17.427 19.000 -0.169 0.000 0.801 27 A HN 0.729 nan 8.150 nan 0.000 0.455 28 G N 0.119 108.723 108.800 -0.327 0.000 2.475 28 G HA2 -0.318 3.644 3.960 0.004 0.000 0.220 28 G HA3 -0.318 3.644 3.960 0.004 0.000 0.220 28 G C 1.303 176.021 174.900 -0.304 0.000 1.125 28 G CA 1.311 45.962 45.100 -0.749 0.000 0.755 28 G HN 0.658 nan 8.290 nan 0.000 0.565 29 N N -0.137 118.516 118.700 -0.078 0.000 2.188 29 N HA -0.078 4.664 4.740 0.004 0.000 0.184 29 N C 2.086 177.457 175.510 -0.232 0.000 1.018 29 N CA 1.051 54.030 53.050 -0.118 0.000 0.858 29 N CB -0.249 38.241 38.487 0.006 0.000 0.989 29 N HN 0.226 nan 8.380 nan 0.000 0.426 30 V N 0.570 120.379 119.914 -0.175 0.000 3.186 30 V HA -0.144 3.978 4.120 0.004 0.000 0.270 30 V C 1.878 177.888 176.094 -0.139 0.000 1.149 30 V CA 1.742 63.945 62.300 -0.161 0.000 1.160 30 V CB -0.943 30.747 31.823 -0.222 0.000 0.758 30 V HN 0.416 nan 8.190 nan 0.000 0.516 31 S N 1.211 116.826 115.700 -0.142 0.000 2.382 31 S HA -0.138 4.334 4.470 0.004 0.000 0.228 31 S C 1.981 176.487 174.600 -0.157 0.000 1.027 31 S CA 1.426 59.591 58.200 -0.059 0.000 0.991 31 S CB -0.459 62.802 63.200 0.101 0.000 0.823 31 S HN 0.735 nan 8.310 nan 0.000 0.469 32 R N 0.862 121.170 120.500 -0.320 0.000 2.437 32 R HA 0.340 4.682 4.340 0.004 0.000 0.257 32 R C -0.766 175.415 176.300 -0.198 0.000 0.927 32 R CA 0.025 55.958 56.100 -0.278 0.000 1.078 32 R CB 0.152 30.211 30.300 -0.402 0.000 1.161 32 R HN 0.397 nan 8.270 nan 0.000 0.529 33 N N 0.023 118.622 118.700 -0.169 0.000 2.722 33 N HA 0.146 4.888 4.740 0.004 0.000 0.242 33 N C -2.484 172.994 175.510 -0.054 0.000 1.398 33 N CA -1.188 51.804 53.050 -0.096 0.000 0.755 33 N CB 1.754 40.178 38.487 -0.105 0.000 1.268 33 N HN -0.249 nan 8.380 nan 0.000 0.522 34 P HA -0.327 nan 4.420 nan 0.000 0.219 34 P C 1.239 178.565 177.300 0.043 0.000 1.158 34 P CA 1.780 64.901 63.100 0.036 0.000 0.895 34 P CB 0.324 32.086 31.700 0.103 0.000 0.792 35 A N -0.880 121.964 122.820 0.041 0.000 1.978 35 A HA -0.189 4.133 4.320 0.004 0.000 0.220 35 A C 2.087 179.687 177.584 0.026 0.000 1.170 35 A CA 1.416 53.477 52.037 0.039 0.000 0.636 35 A CB -1.704 17.298 19.000 0.003 0.000 0.810 35 A HN 0.170 nan 8.150 nan 0.000 0.448 36 L N -0.468 120.765 121.223 0.017 0.000 2.447 36 L HA -0.170 4.172 4.340 0.004 0.000 0.225 36 L C 2.085 179.056 176.870 0.167 0.000 1.148 36 L CA 0.525 55.401 54.840 0.060 0.000 0.808 36 L CB -0.601 41.497 42.059 0.066 0.000 0.928 36 L HN 0.423 nan 8.230 nan 0.000 0.448 37 I N 0.158 120.768 120.570 0.067 0.000 2.335 37 I HA -0.267 3.906 4.170 0.004 0.000 0.251 37 I C 2.294 178.486 176.117 0.125 0.000 1.129 37 I CA 1.860 63.175 61.300 0.025 0.000 1.402 37 I CB -0.374 37.613 38.000 -0.021 0.000 1.069 37 I HN 0.418 nan 8.210 nan 0.000 0.424 38 T N -2.106 112.497 114.554 0.081 0.000 3.317 38 T HA 0.076 4.428 4.350 0.004 0.000 0.250 38 T C 1.212 175.914 174.700 0.004 0.000 1.106 38 T CA 0.202 62.321 62.100 0.031 0.000 0.986 38 T CB 0.068 68.921 68.868 -0.024 0.000 1.010 38 T HN 0.116 nan 8.240 nan 0.000 0.560 39 M N 0.255 119.889 119.600 0.057 0.000 2.333 39 M HA 0.412 4.895 4.480 0.004 0.000 0.257 39 M C -0.860 175.245 176.300 -0.325 0.000 1.078 39 M CA -0.170 55.036 55.300 -0.156 0.000 1.005 39 M CB -0.070 32.378 32.600 -0.254 0.000 1.444 39 M HN 0.240 nan 8.290 nan 0.000 0.496 40 F N 1.458 121.327 119.950 -0.135 0.000 2.449 40 F HA 0.265 4.794 4.527 0.004 0.000 0.342 40 F C 0.826 176.556 175.800 -0.117 0.000 1.127 40 F CA -1.557 56.359 58.000 -0.140 0.000 0.975 40 F CB 0.923 39.813 39.000 -0.184 0.000 1.146 40 F HN 0.082 nan 8.300 nan 0.000 0.444 41 D N 1.977 122.396 120.400 0.031 0.000 2.388 41 D HA 0.137 4.779 4.640 0.004 0.000 0.221 41 D C -0.046 176.268 176.300 0.023 0.000 1.133 41 D CA -0.186 53.821 54.000 0.013 0.000 0.831 41 D CB 0.121 40.908 40.800 -0.022 0.000 0.962 41 D HN 0.691 nan 8.370 nan 0.000 0.502 42 R N -2.306 118.216 120.500 0.037 0.000 2.687 42 R HA 0.480 4.822 4.340 0.004 0.000 0.265 42 R C -3.383 172.903 176.300 -0.024 0.000 1.048 42 R CA -1.650 54.466 56.100 0.027 0.000 0.884 42 R CB -0.306 30.032 30.300 0.062 0.000 1.258 42 R HN -0.319 nan 8.270 nan 0.000 0.469 43 P HA 0.052 nan 4.420 nan 0.000 0.260 43 P C -0.944 176.317 177.300 -0.066 0.000 1.185 43 P CA 0.435 63.420 63.100 -0.191 0.000 0.763 43 P CB 0.670 32.296 31.700 -0.123 0.000 0.776 44 T N 3.987 118.318 114.554 -0.372 0.000 2.863 44 T HA 0.638 4.991 4.350 0.004 0.000 0.285 44 T C -0.516 174.004 174.700 -0.301 0.000 1.009 44 T CA -0.206 61.812 62.100 -0.137 0.000 0.989 44 T CB 0.637 69.489 68.868 -0.028 0.000 1.004 44 T HN 0.017 nan 8.240 nan 0.000 0.455 45 F N 0.806 120.903 119.950 0.245 0.000 2.579 45 F HA 0.800 5.330 4.527 0.004 0.000 0.324 45 F C 0.555 176.512 175.800 0.261 0.000 1.058 45 F CA -0.866 57.320 58.000 0.310 0.000 0.944 45 F CB 2.311 41.556 39.000 0.408 0.000 1.245 45 F HN 0.514 nan 8.300 nan 0.000 0.477 46 S N 0.831 116.821 115.700 0.483 0.000 2.560 46 S HA 0.846 5.318 4.470 0.004 0.000 0.283 46 S C -1.758 173.093 174.600 0.418 0.000 1.141 46 S CA -0.297 58.141 58.200 0.396 0.000 0.902 46 S CB 1.203 64.571 63.200 0.280 0.000 1.104 46 S HN 1.204 nan 8.310 nan 0.000 0.454 47 A N 2.189 125.221 122.820 0.354 0.000 2.589 47 A HA 0.996 5.318 4.320 0.004 0.000 0.296 47 A C 0.044 177.794 177.584 0.275 0.000 1.062 47 A CA -0.001 52.208 52.037 0.288 0.000 0.686 47 A CB 0.996 20.138 19.000 0.237 0.000 1.282 47 A HN 1.896 nan 8.150 nan 0.000 0.404 48 G N -0.857 108.062 108.800 0.198 0.000 2.356 48 G HA2 0.886 4.848 3.960 0.004 0.000 0.281 48 G HA3 0.886 4.848 3.960 0.004 0.000 0.281 48 G C -0.779 174.130 174.900 0.015 0.000 1.246 48 G CA 0.449 45.633 45.100 0.140 0.000 0.889 48 G HN 2.459 nan 8.290 nan 0.000 0.486 49 A N -1.797 120.942 122.820 -0.134 0.000 2.601 49 A HA 0.785 5.108 4.320 0.004 0.000 0.291 49 A C -1.751 175.626 177.584 -0.345 0.000 1.075 49 A CA -0.307 51.567 52.037 -0.273 0.000 0.671 49 A CB 1.533 20.213 19.000 -0.533 0.000 1.277 49 A HN 1.708 nan 8.150 nan 0.000 0.417 50 V N 1.354 121.107 119.914 -0.269 0.000 2.487 50 V HA 0.433 4.556 4.120 0.004 0.000 0.298 50 V C -1.056 174.964 176.094 -0.123 0.000 1.028 50 V CA -0.430 61.771 62.300 -0.165 0.000 0.860 50 V CB 1.440 33.237 31.823 -0.044 0.000 0.991 50 V HN 0.871 nan 8.190 nan 0.000 0.427 51 Y N 6.210 126.420 120.300 -0.149 0.000 2.327 51 Y HA 0.666 5.218 4.550 0.004 0.000 0.336 51 Y C -0.275 175.714 175.900 0.149 0.000 1.035 51 Y CA -0.773 57.373 58.100 0.077 0.000 1.165 51 Y CB 0.955 39.592 38.460 0.295 0.000 1.181 51 Y HN 0.526 nan 8.280 nan 0.000 0.494 52 I N 6.177 126.577 120.570 -0.283 0.000 2.378 52 I HA 0.218 4.390 4.170 0.004 0.000 0.291 52 I C -0.989 174.835 176.117 -0.489 0.000 0.992 52 I CA -0.713 60.423 61.300 -0.272 0.000 1.154 52 I CB 1.611 39.529 38.000 -0.138 0.000 1.315 52 I HN 0.547 nan 8.210 nan 0.000 0.448 53 D N 9.038 129.253 120.400 -0.309 0.000 2.432 53 D HA 0.343 4.986 4.640 0.004 0.000 0.265 53 D C -2.525 173.742 176.300 -0.056 0.000 1.160 53 D CA -1.848 52.031 54.000 -0.202 0.000 0.911 53 D CB 1.404 42.194 40.800 -0.016 0.000 1.052 53 D HN 0.160 nan 8.370 nan 0.000 0.508 54 P HA 0.316 nan 4.420 nan 0.000 0.279 54 P C -0.719 176.550 177.300 -0.051 0.000 1.252 54 P CA -0.464 62.584 63.100 -0.087 0.000 0.811 54 P CB 1.526 33.156 31.700 -0.117 0.000 1.035 55 D N 1.126 121.493 120.400 -0.055 0.000 2.363 55 D HA 0.291 4.933 4.640 0.004 0.000 0.258 55 D C -1.344 174.911 176.300 -0.075 0.000 1.259 55 D CA -0.412 53.567 54.000 -0.036 0.000 0.921 55 D CB 0.193 41.009 40.800 0.027 0.000 1.201 55 D HN -0.105 nan 8.370 nan 0.000 0.524 56 V N 3.233 123.088 119.914 -0.099 0.000 2.435 56 V HA 0.596 4.718 4.120 0.004 0.000 0.290 56 V C -0.083 175.946 176.094 -0.108 0.000 1.030 56 V CA -0.732 61.500 62.300 -0.113 0.000 0.881 56 V CB 1.721 33.462 31.823 -0.137 0.000 0.983 56 V HN 0.413 nan 8.190 nan 0.000 0.445 57 N N 4.077 122.733 118.700 -0.073 0.000 2.225 57 N HA 0.683 5.425 4.740 0.004 0.000 0.298 57 N C -1.501 174.010 175.510 0.002 0.000 1.076 57 N CA -0.745 52.278 53.050 -0.044 0.000 0.792 57 N CB 2.231 40.712 38.487 -0.009 0.000 1.498 57 N HN 0.391 nan 8.380 nan 0.000 0.474 58 I N 1.172 121.766 120.570 0.040 0.000 2.509 58 I HA 0.544 4.716 4.170 0.004 0.000 0.293 58 I C -0.115 176.128 176.117 0.209 0.000 1.020 58 I CA -0.588 60.800 61.300 0.146 0.000 1.088 58 I CB 1.309 39.439 38.000 0.217 0.000 1.267 58 I HN 0.717 nan 8.210 nan 0.000 0.430 59 S N 3.098 118.946 115.700 0.246 0.000 2.627 59 S HA 1.019 5.491 4.470 0.004 0.000 0.283 59 S C -0.400 174.342 174.600 0.236 0.000 1.127 59 S CA -0.379 57.952 58.200 0.219 0.000 0.863 59 S CB 2.870 66.154 63.200 0.141 0.000 1.121 59 S HN 1.348 nan 8.310 nan 0.000 0.479 60 G N 0.083 108.977 108.800 0.157 0.000 2.369 60 G HA2 0.413 4.375 3.960 0.004 0.000 0.307 60 G HA3 0.413 4.375 3.960 0.004 0.000 0.307 60 G C -1.338 173.576 174.900 0.024 0.000 1.327 60 G CA -0.403 44.739 45.100 0.071 0.000 0.963 60 G HN 1.044 nan 8.290 nan 0.000 0.590 61 T N 0.112 114.647 114.554 -0.032 0.000 2.886 61 T HA 0.678 5.031 4.350 0.004 0.000 0.292 61 T C 0.197 174.865 174.700 -0.054 0.000 1.012 61 T CA 0.087 62.170 62.100 -0.029 0.000 0.982 61 T CB 1.631 70.494 68.868 -0.009 0.000 1.018 61 T HN 1.122 nan 8.240 nan 0.000 0.451 62 S N 2.324 118.011 115.700 -0.022 0.000 2.601 62 S HA 0.280 4.752 4.470 0.004 0.000 0.271 62 S C -1.554 173.022 174.600 -0.039 0.000 1.305 62 S CA -1.542 56.677 58.200 0.031 0.000 1.022 62 S CB 0.594 63.880 63.200 0.144 0.000 0.940 62 S HN 0.349 nan 8.310 nan 0.000 0.525 63 P HA -0.102 nan 4.420 nan 0.000 0.220 63 P C 1.126 178.385 177.300 -0.069 0.000 1.144 63 P CA 1.227 64.264 63.100 -0.106 0.000 0.800 63 P CB -0.048 31.552 31.700 -0.168 0.000 0.772 64 S N -2.423 113.245 115.700 -0.053 0.000 2.603 64 S HA 0.224 4.696 4.470 0.004 0.000 0.220 64 S C 1.748 176.339 174.600 -0.015 0.000 0.967 64 S CA 0.546 58.730 58.200 -0.028 0.000 0.920 64 S CB -1.109 62.085 63.200 -0.010 0.000 0.773 64 S HN 0.291 nan 8.310 nan 0.000 0.529 65 G N 1.363 110.152 108.800 -0.017 0.000 2.253 65 G HA2 -0.298 3.664 3.960 0.004 0.000 0.251 65 G HA3 -0.298 3.664 3.960 0.004 0.000 0.251 65 G C 0.274 175.172 174.900 -0.003 0.000 0.998 65 G CA 0.059 45.153 45.100 -0.010 0.000 0.621 65 G HN 0.617 nan 8.290 nan 0.000 0.524 66 R N 0.818 121.316 120.500 -0.003 0.000 2.694 66 R HA 0.488 4.831 4.340 0.004 0.000 0.268 66 R C 0.697 176.992 176.300 -0.008 0.000 1.061 66 R CA 0.471 56.569 56.100 -0.004 0.000 1.133 66 R CB 0.693 30.985 30.300 -0.012 0.000 1.020 66 R HN 0.214 nan 8.270 nan 0.000 0.475 67 S N 1.281 116.985 115.700 0.006 0.000 2.548 67 S HA 0.157 4.630 4.470 0.004 0.000 0.277 67 S C 0.560 175.177 174.600 0.029 0.000 1.315 67 S CA -0.566 57.654 58.200 0.034 0.000 1.050 67 S CB 0.373 63.614 63.200 0.068 0.000 0.918 67 S HN 0.457 nan 8.310 nan 0.000 0.497 68 L N 4.292 125.563 121.223 0.080 0.000 2.984 68 L HA 0.329 4.672 4.340 0.004 0.000 0.246 68 L C 0.686 177.859 176.870 0.505 0.000 1.268 68 L CA -0.092 54.867 54.840 0.198 0.000 1.054 68 L CB -0.058 42.044 42.059 0.071 0.000 1.393 68 L HN 0.562 nan 8.230 nan 0.000 0.532 69 K N 2.167 122.799 120.400 0.386 0.000 2.220 69 K HA 0.399 4.721 4.320 0.004 0.000 0.283 69 K C -0.092 176.679 176.600 0.285 0.000 1.098 69 K CA -0.215 56.248 56.287 0.294 0.000 0.928 69 K CB 0.587 33.192 32.500 0.176 0.000 1.214 69 K HN 0.191 nan 8.250 nan 0.000 0.442 70 A N 4.551 127.496 122.820 0.208 0.000 2.253 70 A HA 0.206 4.529 4.320 0.004 0.000 0.316 70 A C -1.045 176.502 177.584 -0.062 0.000 1.327 70 A CA -0.692 51.329 52.037 -0.026 0.000 0.917 70 A CB 0.565 19.524 19.000 -0.068 0.000 1.162 70 A HN 0.794 nan 8.150 nan 0.000 0.535 71 D N 1.907 122.259 120.400 -0.079 0.000 2.303 71 D HA 0.289 4.931 4.640 0.004 0.000 0.236 71 D C 0.213 176.443 176.300 -0.118 0.000 1.068 71 D CA 0.287 54.247 54.000 -0.066 0.000 0.830 71 D CB 0.274 41.062 40.800 -0.020 0.000 1.109 71 D HN 0.703 nan 8.370 nan 0.000 0.496 72 N N 3.679 122.309 118.700 -0.116 0.000 2.648 72 N HA -0.191 4.551 4.740 0.004 0.000 0.265 72 N C 0.515 175.904 175.510 -0.202 0.000 1.100 72 N CA 0.133 53.107 53.050 -0.126 0.000 0.715 72 N CB -0.438 38.001 38.487 -0.080 0.000 0.881 72 N HN 0.591 nan 8.380 nan 0.000 0.548 73 I N -2.063 118.331 120.570 -0.292 0.000 3.684 73 I HA 0.305 4.478 4.170 0.004 0.000 0.304 73 I C 0.668 176.599 176.117 -0.310 0.000 1.278 73 I CA 0.184 61.223 61.300 -0.436 0.000 1.272 73 I CB 0.334 37.865 38.000 -0.782 0.000 1.029 73 I HN 0.283 nan 8.210 nan 0.000 0.458 74 A N 2.670 125.366 122.820 -0.206 0.000 2.256 74 A HA 0.721 5.044 4.320 0.004 0.000 0.317 74 A C -2.592 174.924 177.584 -0.113 0.000 1.318 74 A CA -1.497 50.450 52.037 -0.149 0.000 0.894 74 A CB 0.007 18.929 19.000 -0.131 0.000 1.165 74 A HN 0.059 nan 8.150 nan 0.000 0.525 75 P HA 0.214 nan 4.420 nan 0.000 0.270 75 P C 0.494 177.757 177.300 -0.061 0.000 1.223 75 P CA 0.054 63.115 63.100 -0.065 0.000 0.785 75 P CB 0.583 32.254 31.700 -0.048 0.000 0.923 76 T N -1.035 113.491 114.554 -0.047 0.000 2.899 76 T HA 0.623 4.975 4.350 0.004 0.000 0.295 76 T C -0.136 174.545 174.700 -0.031 0.000 1.033 76 T CA -0.570 61.471 62.100 -0.099 0.000 1.084 76 T CB 0.567 69.391 68.868 -0.073 0.000 0.979 76 T HN 0.469 nan 8.240 nan 0.000 0.532 77 A N 1.318 124.107 122.820 -0.052 0.000 2.515 77 A HA 0.662 4.985 4.320 0.004 0.000 0.296 77 A C -1.917 175.854 177.584 0.313 0.000 1.094 77 A CA -1.067 51.035 52.037 0.108 0.000 0.718 77 A CB 1.231 20.266 19.000 0.058 0.000 1.307 77 A HN 0.840 nan 8.150 nan 0.000 0.408 78 W N 1.276 122.637 121.300 0.102 0.000 2.475 78 W HA 0.558 5.221 4.660 0.004 0.000 0.320 78 W C -1.026 175.560 176.519 0.111 0.000 1.022 78 W CA -0.559 56.883 57.345 0.163 0.000 1.240 78 W CB 2.028 31.601 29.460 0.188 0.000 1.328 78 W HN 0.419 nan 8.180 nan 0.000 0.439 79 V N 8.189 128.196 119.914 0.154 0.000 2.294 79 V HA 0.333 4.455 4.120 0.004 0.000 0.272 79 V C -1.635 174.494 176.094 0.059 0.000 1.027 79 V CA -1.795 60.568 62.300 0.105 0.000 0.823 79 V CB 0.759 32.620 31.823 0.062 0.000 1.030 79 V HN 0.281 nan 8.190 nan 0.000 0.457 80 P HA 0.346 nan 4.420 nan 0.000 0.276 80 P C -1.146 176.199 177.300 0.075 0.000 1.261 80 P CA -0.404 62.745 63.100 0.083 0.000 0.800 80 P CB 1.247 33.032 31.700 0.142 0.000 1.066 81 N N 0.247 118.991 118.700 0.074 0.000 2.504 81 N HA 0.484 5.227 4.740 0.004 0.000 0.268 81 N C -1.591 173.914 175.510 -0.009 0.000 1.184 81 N CA -0.670 52.407 53.050 0.045 0.000 0.875 81 N CB 2.178 40.786 38.487 0.202 0.000 1.630 81 N HN 0.447 nan 8.380 nan 0.000 0.486 82 M N 1.538 120.985 119.600 -0.254 0.000 2.322 82 M HA 0.340 4.823 4.480 0.004 0.000 0.286 82 M C -2.200 173.846 176.300 -0.422 0.000 1.111 82 M CA -0.253 54.964 55.300 -0.139 0.000 0.941 82 M CB 2.019 34.621 32.600 0.005 0.000 1.671 82 M HN 0.847 nan 8.290 nan 0.000 0.470 83 H N 2.690 121.860 119.070 0.166 0.000 2.851 83 H HA 0.708 5.266 4.556 0.004 0.000 0.372 83 H C -1.916 173.479 175.328 0.112 0.000 1.158 83 H CA -0.483 55.628 56.048 0.105 0.000 1.159 83 H CB 2.144 31.931 29.762 0.041 0.000 1.757 83 H HN 0.542 nan 8.280 nan 0.000 0.546 84 F N 2.076 121.978 119.950 -0.079 0.000 2.574 84 F HA 0.651 5.180 4.527 0.004 0.000 0.313 84 F C -1.895 173.607 175.800 -0.497 0.000 1.130 84 F CA -0.740 57.043 58.000 -0.362 0.000 0.936 84 F CB 1.391 40.183 39.000 -0.346 0.000 1.219 84 F HN 0.370 nan 8.300 nan 0.000 0.445 85 V N 4.610 123.577 119.914 -1.578 0.000 2.686 85 V HA 0.939 5.061 4.120 0.004 0.000 0.306 85 V C -0.879 174.250 176.094 -1.609 0.000 1.065 85 V CA -0.505 60.944 62.300 -1.419 0.000 0.894 85 V CB 1.428 32.544 31.823 -1.179 0.000 1.004 85 V HN 1.118 nan 8.190 nan 0.000 0.424 86 A N 5.890 127.876 122.820 -1.390 0.000 2.520 86 A HA 0.979 5.301 4.320 0.004 0.000 0.298 86 A C -3.255 174.063 177.584 -0.444 0.000 1.051 86 A CA -1.677 49.828 52.037 -0.885 0.000 0.690 86 A CB 2.457 20.976 19.000 -0.802 0.000 1.281 86 A HN 0.582 nan 8.150 nan 0.000 0.402 87 P HA 0.456 nan 4.420 nan 0.000 0.285 87 P C 0.347 177.728 177.300 0.135 0.000 1.259 87 P CA -0.292 62.816 63.100 0.014 0.000 0.794 87 P CB 0.898 32.613 31.700 0.025 0.000 0.940 88 I N 1.217 121.928 120.570 0.234 0.000 2.364 88 I HA 0.018 4.191 4.170 0.004 0.000 0.241 88 I C 1.349 177.578 176.117 0.187 0.000 1.082 88 I CA 1.012 62.467 61.300 0.258 0.000 1.401 88 I CB -0.021 38.153 38.000 0.290 0.000 1.126 88 I HN 0.497 nan 8.210 nan 0.000 0.429 89 N N -0.750 118.079 118.700 0.215 0.000 3.479 89 N HA 0.071 4.813 4.740 0.004 0.000 0.336 89 N C -0.447 175.163 175.510 0.167 0.000 1.623 89 N CA -0.357 52.802 53.050 0.181 0.000 0.759 89 N CB 0.711 39.325 38.487 0.212 0.000 2.016 89 N HN -0.231 nan 8.380 nan 0.000 0.637 90 D N -0.420 120.064 120.400 0.139 0.000 2.347 90 D HA 0.025 4.667 4.640 0.004 0.000 0.215 90 D C 0.828 177.169 176.300 0.069 0.000 0.976 90 D CA 1.074 55.127 54.000 0.088 0.000 0.884 90 D CB 0.248 41.086 40.800 0.065 0.000 0.915 90 D HN 0.373 nan 8.370 nan 0.000 0.526 91 Q N -1.068 118.816 119.800 0.140 0.000 2.353 91 Q HA 0.172 4.515 4.340 0.004 0.000 0.240 91 Q C -0.095 175.800 176.000 -0.175 0.000 0.868 91 Q CA 0.268 56.055 55.803 -0.026 0.000 0.944 91 Q CB 1.082 29.872 28.738 0.086 0.000 1.104 91 Q HN 0.211 nan 8.270 nan 0.000 0.531 92 F N -0.528 119.537 119.950 0.192 0.000 2.603 92 F HA 0.743 5.273 4.527 0.004 0.000 0.317 92 F C 0.528 176.431 175.800 0.172 0.000 1.066 92 F CA -0.945 57.181 58.000 0.211 0.000 0.941 92 F CB 2.299 41.424 39.000 0.208 0.000 1.291 92 F HN -0.125 nan 8.300 nan 0.000 0.472 93 G N 0.210 109.246 108.800 0.393 0.000 2.623 93 G HA2 0.575 4.537 3.960 0.004 0.000 0.290 93 G HA3 0.575 4.537 3.960 0.004 0.000 0.290 93 G C -2.296 172.806 174.900 0.336 0.000 1.437 93 G CA -0.830 44.436 45.100 0.277 0.000 0.798 93 G HN 0.752 nan 8.290 nan 0.000 0.488 94 W N -0.594 120.713 121.300 0.012 0.000 3.098 94 W HA 0.876 5.538 4.660 0.004 0.000 0.367 94 W C -0.320 176.145 176.519 -0.089 0.000 1.163 94 W CA -1.249 56.103 57.345 0.012 0.000 1.113 94 W CB 1.194 30.688 29.460 0.057 0.000 1.501 94 W HN 1.493 nan 8.180 nan 0.000 0.598 95 G N -0.341 108.475 108.800 0.027 0.000 2.673 95 G HA2 0.723 4.686 3.960 0.004 0.000 0.292 95 G HA3 0.723 4.686 3.960 0.004 0.000 0.292 95 G C -2.315 172.662 174.900 0.128 0.000 1.450 95 G CA -0.182 44.777 45.100 -0.235 0.000 0.837 95 G HN 0.986 nan 8.290 nan 0.000 0.505 96 A N -0.089 122.790 122.820 0.099 0.000 2.498 96 A HA 1.023 5.345 4.320 0.004 0.000 0.298 96 A C -0.095 177.572 177.584 0.138 0.000 1.075 96 A CA 0.043 52.216 52.037 0.226 0.000 0.714 96 A CB 1.903 21.116 19.000 0.355 0.000 1.299 96 A HN 2.411 nan 8.150 nan 0.000 0.407 97 S N -0.125 115.643 115.700 0.113 0.000 2.597 97 S HA 0.693 5.166 4.470 0.004 0.000 0.274 97 S C -1.394 173.212 174.600 0.009 0.000 1.132 97 S CA -0.609 57.600 58.200 0.016 0.000 0.835 97 S CB 0.433 63.620 63.200 -0.021 0.000 1.092 97 S HN 0.853 nan 8.310 nan 0.000 0.457 98 I N 2.117 122.651 120.570 -0.061 0.000 2.466 98 I HA 0.694 4.866 4.170 0.004 0.000 0.289 98 I C -0.030 176.060 176.117 -0.046 0.000 1.026 98 I CA -0.287 61.008 61.300 -0.009 0.000 1.078 98 I CB 2.179 40.195 38.000 0.026 0.000 1.249 98 I HN 1.094 nan 8.210 nan 0.000 0.429 99 T N 0.968 115.526 114.554 0.008 0.000 2.671 99 T HA 0.538 4.890 4.350 0.004 0.000 0.300 99 T C -0.953 173.778 174.700 0.051 0.000 1.238 99 T CA -0.863 61.262 62.100 0.041 0.000 1.020 99 T CB 1.919 70.839 68.868 0.087 0.000 1.503 99 T HN 0.366 nan 8.240 nan 0.000 0.497 100 S N -0.017 115.717 115.700 0.058 0.000 2.779 100 S HA 0.424 4.896 4.470 0.004 0.000 0.293 100 S C -0.179 174.424 174.600 0.005 0.000 1.150 100 S CA -0.784 57.445 58.200 0.048 0.000 1.057 100 S CB 0.365 63.602 63.200 0.062 0.000 1.021 100 S HN 0.624 nan 8.310 nan 0.000 0.485 101 N N 3.022 121.702 118.700 -0.034 0.000 2.299 101 N HA 0.162 4.905 4.740 0.004 0.000 0.187 101 N C -1.066 174.136 175.510 -0.513 0.000 1.099 101 N CA 0.486 53.381 53.050 -0.258 0.000 0.867 101 N CB 0.450 38.745 38.487 -0.320 0.000 0.974 101 N HN 0.605 nan 8.380 nan 0.000 0.477 102 Y N -0.683 119.658 120.300 0.068 0.000 2.513 102 Y HA 0.609 5.161 4.550 0.004 0.000 0.340 102 Y C 0.391 176.363 175.900 0.121 0.000 1.055 102 Y CA -1.063 57.134 58.100 0.162 0.000 1.020 102 Y CB 2.532 41.132 38.460 0.232 0.000 1.301 102 Y HN -0.083 nan 8.280 nan 0.000 0.453 103 G N 1.473 110.464 108.800 0.319 0.000 2.519 103 G HA2 0.574 4.536 3.960 0.004 0.000 0.292 103 G HA3 0.574 4.536 3.960 0.004 0.000 0.292 103 G C -2.761 172.224 174.900 0.142 0.000 1.507 103 G CA -0.663 44.531 45.100 0.157 0.000 0.806 103 G HN 0.698 nan 8.290 nan 0.000 0.523 104 L N -0.258 120.997 121.223 0.053 0.000 2.731 104 L HA 0.879 5.221 4.340 0.004 0.000 0.256 104 L C -1.271 175.593 176.870 -0.010 0.000 0.947 104 L CA 0.208 55.069 54.840 0.036 0.000 0.914 104 L CB 1.871 43.961 42.059 0.051 0.000 1.470 104 L HN 2.147 nan 8.230 nan 0.000 0.421 105 A N 2.076 124.886 122.820 -0.018 0.000 2.509 105 A HA 0.765 5.087 4.320 0.004 0.000 0.282 105 A C -1.135 176.413 177.584 -0.059 0.000 1.054 105 A CA -0.158 51.858 52.037 -0.035 0.000 0.820 105 A CB 1.269 20.250 19.000 -0.031 0.000 1.333 105 A HN 0.609 nan 8.150 nan 0.000 0.409 106 T N 2.272 116.793 114.554 -0.056 0.000 2.881 106 T HA 0.666 5.018 4.350 0.004 0.000 0.290 106 T C -0.945 173.694 174.700 -0.101 0.000 1.000 106 T CA -0.494 61.540 62.100 -0.111 0.000 0.978 106 T CB 1.587 70.426 68.868 -0.049 0.000 0.997 106 T HN 0.785 nan 8.240 nan 0.000 0.443 107 E N 3.605 123.662 120.200 -0.238 0.000 2.274 107 E HA 0.428 4.781 4.350 0.004 0.000 0.269 107 E C -1.720 174.687 176.600 -0.321 0.000 0.891 107 E CA -0.670 55.644 56.400 -0.143 0.000 0.784 107 E CB 1.138 30.796 29.700 -0.069 0.000 1.225 107 E HN 0.348 nan 8.360 nan 0.000 0.412 108 F N 1.197 121.060 119.950 -0.146 0.000 2.461 108 F HA 0.388 4.917 4.527 0.004 0.000 0.332 108 F C 1.223 176.922 175.800 -0.167 0.000 1.073 108 F CA -0.851 57.002 58.000 -0.246 0.000 1.017 108 F CB 0.711 39.479 39.000 -0.387 0.000 1.301 108 F HN 0.337 nan 8.300 nan 0.000 0.492 109 N N 1.233 119.964 118.700 0.051 0.000 2.530 109 N HA 0.025 4.767 4.740 0.004 0.000 0.273 109 N C 0.329 175.792 175.510 -0.079 0.000 1.173 109 N CA -0.036 53.005 53.050 -0.016 0.000 0.967 109 N CB 0.956 39.453 38.487 0.018 0.000 1.109 109 N HN 0.560 nan 8.380 nan 0.000 0.453 110 D N -0.742 119.467 120.400 -0.318 0.000 2.378 110 D HA -0.119 4.524 4.640 0.004 0.000 0.222 110 D C 1.130 177.213 176.300 -0.362 0.000 0.980 110 D CA 0.848 54.396 54.000 -0.753 0.000 0.907 110 D CB -0.414 39.684 40.800 -1.169 0.000 0.899 110 D HN 0.545 nan 8.370 nan 0.000 0.527 111 T N -4.234 110.244 114.554 -0.126 0.000 3.134 111 T HA 0.078 4.430 4.350 0.004 0.000 0.260 111 T C 0.239 174.970 174.700 0.052 0.000 1.027 111 T CA -0.862 61.219 62.100 -0.031 0.000 0.913 111 T CB -0.842 68.017 68.868 -0.015 0.000 1.046 111 T HN 0.112 nan 8.240 nan 0.000 0.553 112 Y N 2.412 122.680 120.300 -0.053 0.000 2.526 112 Y HA 0.496 5.048 4.550 0.004 0.000 0.330 112 Y C 1.518 177.403 175.900 -0.025 0.000 1.156 112 Y CA -1.046 57.049 58.100 -0.008 0.000 1.419 112 Y CB 0.591 39.070 38.460 0.031 0.000 1.250 112 Y HN 0.184 nan 8.280 nan 0.000 0.540 113 A N 4.180 126.681 122.820 -0.532 0.000 2.131 113 A HA -0.099 4.224 4.320 0.004 0.000 0.220 113 A C 1.997 179.221 177.584 -0.600 0.000 1.158 113 A CA 1.602 53.383 52.037 -0.426 0.000 0.665 113 A CB -1.108 17.706 19.000 -0.309 0.000 0.795 113 A HN 1.048 nan 8.150 nan 0.000 0.460 114 G N -1.419 106.698 108.800 -1.139 0.000 3.141 114 G HA2 0.311 4.274 3.960 0.004 0.000 0.218 114 G HA3 0.311 4.274 3.960 0.004 0.000 0.218 114 G C 1.254 176.034 174.900 -0.199 0.000 1.170 114 G CA 0.832 45.483 45.100 -0.749 0.000 0.769 114 G HN 0.624 nan 8.290 nan 0.000 0.546 115 G N 2.011 110.798 108.800 -0.021 0.000 2.728 115 G HA2 -0.418 3.544 3.960 0.004 0.000 0.224 115 G HA3 -0.418 3.544 3.960 0.004 0.000 0.224 115 G C 2.212 177.206 174.900 0.157 0.000 1.139 115 G CA 2.156 47.352 45.100 0.159 0.000 0.761 115 G HN 0.737 nan 8.290 nan 0.000 0.621 116 S N 0.159 115.930 115.700 0.119 0.000 2.383 116 S HA -0.126 4.346 4.470 0.004 0.000 0.229 116 S C 2.062 176.728 174.600 0.111 0.000 1.030 116 S CA 2.034 60.315 58.200 0.134 0.000 1.002 116 S CB -0.519 62.785 63.200 0.174 0.000 0.829 116 S HN 0.999 nan 8.310 nan 0.000 0.467 117 V N -2.464 117.481 119.914 0.050 0.000 3.528 117 V HA 0.691 4.814 4.120 0.004 0.000 0.294 117 V C 0.620 176.644 176.094 -0.117 0.000 1.404 117 V CA -0.137 62.171 62.300 0.014 0.000 1.065 117 V CB -0.092 31.758 31.823 0.045 0.000 0.904 117 V HN 0.558 nan 8.190 nan 0.000 0.435 118 G N -0.986 107.705 108.800 -0.181 0.000 2.267 118 G HA2 0.588 4.550 3.960 0.004 0.000 0.285 118 G HA3 0.588 4.550 3.960 0.004 0.000 0.285 118 G C -0.128 174.705 174.900 -0.112 0.000 1.323 118 G CA 0.383 45.246 45.100 -0.394 0.000 1.306 118 G HN 0.481 nan 8.290 nan 0.000 0.617 119 G N 0.200 109.132 108.800 0.220 0.000 2.474 119 G HA2 0.561 4.524 3.960 0.004 0.000 0.182 119 G HA3 0.561 4.524 3.960 0.004 0.000 0.182 119 G C -0.201 174.916 174.900 0.363 0.000 1.702 119 G CA 0.218 45.561 45.100 0.405 0.000 0.708 119 G HN 0.754 nan 8.290 nan 0.000 0.753 120 T N 0.979 115.691 114.554 0.263 0.000 2.928 120 T HA 0.631 4.984 4.350 0.004 0.000 0.296 120 T C -1.377 173.357 174.700 0.058 0.000 1.000 120 T CA -0.139 62.051 62.100 0.150 0.000 0.989 120 T CB 1.885 70.838 68.868 0.142 0.000 1.005 120 T HN 0.218 nan 8.240 nan 0.000 0.442 121 T N 3.848 118.420 114.554 0.030 0.000 2.949 121 T HA 0.582 4.934 4.350 0.004 0.000 0.300 121 T C -1.360 173.311 174.700 -0.049 0.000 0.988 121 T CA -0.794 61.291 62.100 -0.024 0.000 0.993 121 T CB 1.160 70.033 68.868 0.009 0.000 0.984 121 T HN 0.508 nan 8.240 nan 0.000 0.442 122 D N 1.849 122.195 120.400 -0.091 0.000 2.819 122 D HA 0.656 5.299 4.640 0.004 0.000 0.232 122 D C -1.315 174.908 176.300 -0.129 0.000 1.160 122 D CA -0.565 53.384 54.000 -0.086 0.000 0.858 122 D CB 2.200 42.963 40.800 -0.063 0.000 1.610 122 D HN 0.322 nan 8.370 nan 0.000 0.481 123 L N 1.327 122.485 121.223 -0.108 0.000 2.568 123 L HA 0.428 4.770 4.340 0.004 0.000 0.262 123 L C -1.521 175.314 176.870 -0.059 0.000 0.980 123 L CA -0.305 54.456 54.840 -0.131 0.000 0.882 123 L CB 1.564 43.488 42.059 -0.224 0.000 1.198 123 L HN 0.299 nan 8.230 nan 0.000 0.425 124 E N 2.376 122.549 120.200 -0.044 0.000 2.216 124 E HA 0.717 5.069 4.350 0.004 0.000 0.279 124 E C -0.780 175.815 176.600 -0.009 0.000 0.997 124 E CA -0.422 55.979 56.400 0.002 0.000 0.817 124 E CB 1.777 31.492 29.700 0.026 0.000 1.096 124 E HN 0.495 nan 8.360 nan 0.000 0.393 125 T N 2.923 117.496 114.554 0.032 0.000 2.921 125 T HA 0.475 4.828 4.350 0.004 0.000 0.297 125 T C -1.153 173.573 174.700 0.043 0.000 1.013 125 T CA -0.672 61.442 62.100 0.023 0.000 0.990 125 T CB 0.774 69.697 68.868 0.092 0.000 1.023 125 T HN 0.414 nan 8.240 nan 0.000 0.447 126 M N 4.335 123.944 119.600 0.014 0.000 2.326 126 M HA 0.553 5.036 4.480 0.004 0.000 0.306 126 M C -1.584 174.714 176.300 -0.004 0.000 1.054 126 M CA -0.683 54.630 55.300 0.020 0.000 0.922 126 M CB 1.418 34.030 32.600 0.019 0.000 1.632 126 M HN 0.431 nan 8.290 nan 0.000 0.436 127 N N 5.953 124.670 118.700 0.029 0.000 2.399 127 N HA 0.475 5.218 4.740 0.004 0.000 0.280 127 N C -2.022 173.529 175.510 0.069 0.000 1.008 127 N CA -0.326 52.745 53.050 0.034 0.000 0.894 127 N CB 1.492 39.993 38.487 0.024 0.000 1.273 127 N HN 0.809 nan 8.380 nan 0.000 0.486 128 L N 2.690 123.985 121.223 0.120 0.000 2.282 128 L HA 0.458 4.800 4.340 0.004 0.000 0.288 128 L C -0.022 176.931 176.870 0.139 0.000 1.033 128 L CA -0.869 54.065 54.840 0.157 0.000 0.807 128 L CB 1.264 43.471 42.059 0.247 0.000 1.209 128 L HN 0.529 nan 8.230 nan 0.000 0.423 129 N N 3.592 122.375 118.700 0.138 0.000 2.346 129 N HA 0.525 5.268 4.740 0.004 0.000 0.289 129 N C -1.669 173.970 175.510 0.216 0.000 1.027 129 N CA -0.527 52.613 53.050 0.150 0.000 0.864 129 N CB 1.825 40.366 38.487 0.090 0.000 1.370 129 N HN 0.605 nan 8.380 nan 0.000 0.481 130 L N 2.796 124.194 121.223 0.292 0.000 2.325 130 L HA 0.644 4.987 4.340 0.004 0.000 0.281 130 L C -1.014 176.044 176.870 0.312 0.000 1.004 130 L CA -0.253 54.782 54.840 0.325 0.000 0.823 130 L CB 1.186 43.446 42.059 0.336 0.000 1.236 130 L HN 0.638 nan 8.230 nan 0.000 0.415 131 S N 2.193 118.071 115.700 0.296 0.000 2.671 131 S HA 0.938 5.410 4.470 0.004 0.000 0.299 131 S C -0.335 174.449 174.600 0.306 0.000 1.116 131 S CA -0.575 57.782 58.200 0.263 0.000 0.912 131 S CB 2.042 65.349 63.200 0.177 0.000 1.130 131 S HN 0.796 nan 8.310 nan 0.000 0.501 132 G N -0.429 108.540 108.800 0.281 0.000 2.690 132 G HA2 0.771 4.734 3.960 0.004 0.000 0.293 132 G HA3 0.771 4.734 3.960 0.004 0.000 0.293 132 G C -1.672 173.406 174.900 0.297 0.000 1.399 132 G CA -0.501 44.790 45.100 0.319 0.000 0.890 132 G HN 0.951 nan 8.290 nan 0.000 0.485 133 A N -0.105 122.908 122.820 0.323 0.000 2.587 133 A HA 0.834 5.157 4.320 0.004 0.000 0.293 133 A C -2.022 175.742 177.584 0.300 0.000 1.087 133 A CA -0.693 51.516 52.037 0.287 0.000 0.692 133 A CB 1.680 20.786 19.000 0.177 0.000 1.291 133 A HN 1.547 nan 8.150 nan 0.000 0.407 134 Y N 0.825 121.144 120.300 0.033 0.000 2.442 134 Y HA 0.672 5.224 4.550 0.004 0.000 0.344 134 Y C -0.094 175.715 175.900 -0.152 0.000 0.976 134 Y CA -0.775 57.129 58.100 -0.327 0.000 1.040 134 Y CB 1.534 39.797 38.460 -0.327 0.000 1.228 134 Y HN 0.815 nan 8.280 nan 0.000 0.451 135 R N 7.343 127.358 120.500 -0.808 0.000 2.239 135 R HA 0.346 4.688 4.340 0.004 0.000 0.332 135 R C -0.430 175.332 176.300 -0.897 0.000 0.988 135 R CA -0.346 55.395 56.100 -0.598 0.000 0.859 135 R CB 0.464 30.578 30.300 -0.310 0.000 1.148 135 R HN 1.016 nan 8.270 nan 0.000 0.482 136 L N 3.126 123.967 121.223 -0.637 0.000 1.976 136 L HA -0.083 4.260 4.340 0.004 0.000 0.209 136 L C 0.999 177.775 176.870 -0.158 0.000 1.071 136 L CA 1.776 56.388 54.840 -0.380 0.000 0.746 136 L CB -0.742 41.315 42.059 -0.003 0.000 0.890 136 L HN 0.831 nan 8.230 nan 0.000 0.432 137 N N -3.311 115.365 118.700 -0.040 0.000 3.526 137 N HA 0.069 4.812 4.740 0.004 0.000 0.328 137 N C -0.073 175.426 175.510 -0.019 0.000 1.601 137 N CA -0.580 52.468 53.050 -0.003 0.000 0.834 137 N CB 0.672 39.204 38.487 0.075 0.000 1.983 137 N HN -0.133 nan 8.380 nan 0.000 0.579 138 N N -0.807 117.881 118.700 -0.021 0.000 2.364 138 N HA -0.092 4.650 4.740 0.004 0.000 0.183 138 N C 1.218 176.644 175.510 -0.140 0.000 1.022 138 N CA 1.133 54.140 53.050 -0.073 0.000 0.883 138 N CB -0.040 38.409 38.487 -0.064 0.000 0.965 138 N HN 0.487 nan 8.380 nan 0.000 0.438 139 A N 0.257 123.001 122.820 -0.128 0.000 1.938 139 A HA 0.120 4.443 4.320 0.004 0.000 0.207 139 A C -0.098 177.242 177.584 -0.407 0.000 1.292 139 A CA 0.038 51.836 52.037 -0.400 0.000 0.700 139 A CB -0.151 18.575 19.000 -0.456 0.000 0.947 139 A HN 0.194 nan 8.150 nan 0.000 0.476 140 W N 0.302 121.613 121.300 0.018 0.000 2.438 140 W HA 0.694 5.356 4.660 0.004 0.000 0.324 140 W C -0.169 176.342 176.519 -0.015 0.000 1.119 140 W CA -0.252 57.127 57.345 0.057 0.000 1.221 140 W CB 1.198 30.742 29.460 0.139 0.000 1.253 140 W HN 0.031 nan 8.180 nan 0.000 0.555 141 S N 1.694 117.533 115.700 0.231 0.000 2.569 141 S HA 0.664 5.137 4.470 0.004 0.000 0.280 141 S C -1.771 172.932 174.600 0.171 0.000 1.111 141 S CA -0.764 57.506 58.200 0.118 0.000 0.887 141 S CB 1.465 64.677 63.200 0.019 0.000 1.095 141 S HN 0.250 nan 8.310 nan 0.000 0.476 142 F N 0.963 120.979 119.950 0.110 0.000 2.540 142 F HA 0.685 5.214 4.527 0.004 0.000 0.317 142 F C 0.520 176.425 175.800 0.175 0.000 1.104 142 F CA -0.155 57.950 58.000 0.174 0.000 0.913 142 F CB 2.103 41.237 39.000 0.223 0.000 1.170 142 F HN 0.715 nan 8.300 nan 0.000 0.450 143 G N 4.990 113.962 108.800 0.287 0.000 2.590 143 G HA2 0.640 4.603 3.960 0.004 0.000 0.310 143 G HA3 0.640 4.603 3.960 0.004 0.000 0.310 143 G C -2.081 173.012 174.900 0.322 0.000 1.347 143 G CA -0.541 44.718 45.100 0.265 0.000 0.963 143 G HN 0.628 nan 8.290 nan 0.000 0.494 144 L N 1.512 122.932 121.223 0.328 0.000 2.381 144 L HA 0.882 5.224 4.340 0.004 0.000 0.268 144 L C 0.185 177.242 176.870 0.312 0.000 0.997 144 L CA -0.786 54.269 54.840 0.357 0.000 0.818 144 L CB 2.404 44.671 42.059 0.346 0.000 1.310 144 L HN 0.737 nan 8.230 nan 0.000 0.416 145 G N 2.102 111.109 108.800 0.345 0.000 2.706 145 G HA2 0.486 4.448 3.960 0.004 0.000 0.297 145 G HA3 0.486 4.448 3.960 0.004 0.000 0.297 145 G C -2.261 172.883 174.900 0.407 0.000 1.403 145 G CA -0.401 44.888 45.100 0.316 0.000 0.954 145 G HN 0.363 nan 8.290 nan 0.000 0.500 146 F N 1.830 121.919 119.950 0.232 0.000 2.480 146 F HA 0.690 5.219 4.527 0.004 0.000 0.329 146 F C -0.659 175.283 175.800 0.238 0.000 1.091 146 F CA -1.166 56.986 58.000 0.253 0.000 0.972 146 F CB 1.932 41.053 39.000 0.201 0.000 1.150 146 F HN 0.334 nan 8.300 nan 0.000 0.467 147 N N 3.395 121.710 118.700 -0.641 0.000 2.272 147 N HA 0.659 5.402 4.740 0.004 0.000 0.305 147 N C -1.662 173.493 175.510 -0.592 0.000 1.103 147 N CA -0.690 52.101 53.050 -0.432 0.000 0.791 147 N CB 2.114 40.494 38.487 -0.178 0.000 1.356 147 N HN 0.723 nan 8.380 nan 0.000 0.486 148 A N 1.370 124.095 122.820 -0.158 0.000 2.363 148 A HA 0.532 4.854 4.320 0.004 0.000 0.296 148 A C -0.626 177.026 177.584 0.114 0.000 1.237 148 A CA -0.592 51.488 52.037 0.072 0.000 0.773 148 A CB 0.411 19.673 19.000 0.437 0.000 1.153 148 A HN 0.347 nan 8.150 nan 0.000 0.473 149 V N 2.893 122.745 119.914 -0.103 0.000 2.394 149 V HA 0.342 4.465 4.120 0.004 0.000 0.282 149 V C -0.641 175.180 176.094 -0.454 0.000 1.031 149 V CA -0.482 61.702 62.300 -0.193 0.000 0.881 149 V CB 0.996 32.699 31.823 -0.201 0.000 0.982 149 V HN 0.777 nan 8.190 nan 0.000 0.451 150 Y N 3.938 123.743 120.300 -0.825 0.000 2.352 150 Y HA 0.755 5.307 4.550 0.004 0.000 0.339 150 Y C -0.036 175.501 175.900 -0.606 0.000 0.992 150 Y CA -0.657 56.702 58.100 -1.236 0.000 1.100 150 Y CB 1.556 39.070 38.460 -1.576 0.000 1.192 150 Y HN 0.743 nan 8.280 nan 0.000 0.458 151 A N 7.180 129.379 122.820 -1.034 0.000 2.381 151 A HA 0.735 5.058 4.320 0.004 0.000 0.299 151 A C -1.270 175.998 177.584 -0.528 0.000 1.049 151 A CA -0.951 50.740 52.037 -0.577 0.000 0.715 151 A CB 1.097 19.918 19.000 -0.298 0.000 1.222 151 A HN 0.850 nan 8.150 nan 0.000 0.428 152 R N 1.130 121.440 120.500 -0.316 0.000 2.437 152 R HA 0.743 5.085 4.340 0.004 0.000 0.310 152 R C -0.516 175.718 176.300 -0.110 0.000 0.955 152 R CA -0.314 55.688 56.100 -0.164 0.000 0.851 152 R CB 2.203 32.454 30.300 -0.081 0.000 1.161 152 R HN 0.894 nan 8.270 nan 0.000 0.446 153 A N 2.648 125.366 122.820 -0.169 0.000 2.498 153 A HA 0.654 4.977 4.320 0.004 0.000 0.298 153 A C -1.353 176.056 177.584 -0.291 0.000 1.075 153 A CA -0.776 51.101 52.037 -0.268 0.000 0.714 153 A CB 2.051 20.791 19.000 -0.433 0.000 1.299 153 A HN 0.630 nan 8.150 nan 0.000 0.407 154 K N 2.035 122.281 120.400 -0.257 0.000 2.581 154 K HA 0.620 4.942 4.320 0.004 0.000 0.249 154 K C -2.120 174.323 176.600 -0.263 0.000 0.966 154 K CA -0.350 55.778 56.287 -0.265 0.000 0.811 154 K CB 1.174 33.585 32.500 -0.148 0.000 1.223 154 K HN 0.660 nan 8.250 nan 0.000 0.438 155 I N 3.194 123.542 120.570 -0.369 0.000 2.406 155 I HA 0.344 4.516 4.170 0.004 0.000 0.290 155 I C -0.694 175.219 176.117 -0.341 0.000 0.999 155 I CA -0.625 60.480 61.300 -0.324 0.000 1.124 155 I CB 2.042 39.787 38.000 -0.425 0.000 1.289 155 I HN 0.602 nan 8.210 nan 0.000 0.441 156 E N 5.874 125.964 120.200 -0.183 0.000 2.278 156 E HA 0.491 4.843 4.350 0.004 0.000 0.272 156 E C -1.213 175.297 176.600 -0.150 0.000 0.890 156 E CA -0.972 55.311 56.400 -0.194 0.000 0.770 156 E CB 2.371 32.020 29.700 -0.084 0.000 1.212 156 E HN 0.332 nan 8.360 nan 0.000 0.415 157 R N 1.918 122.250 120.500 -0.280 0.000 2.854 157 R HA 0.637 4.979 4.340 0.004 0.000 0.271 157 R C -0.766 175.267 176.300 -0.444 0.000 0.996 157 R CA -0.606 55.424 56.100 -0.117 0.000 0.961 157 R CB 0.793 31.127 30.300 0.057 0.000 1.182 157 R HN 0.381 nan 8.270 nan 0.000 0.479 158 F N -0.835 119.143 119.950 0.046 0.000 2.979 158 F HA 0.745 5.274 4.527 0.004 0.000 0.370 158 F C -0.201 175.619 175.800 0.033 0.000 1.320 158 F CA -1.097 56.923 58.000 0.033 0.000 1.095 158 F CB 0.663 39.686 39.000 0.038 0.000 1.553 158 F HN 0.470 nan 8.300 nan 0.000 0.493 159 A N -0.062 122.911 122.820 0.255 0.000 2.410 159 A HA 0.600 4.922 4.320 0.004 0.000 0.289 159 A C 0.398 178.058 177.584 0.126 0.000 1.200 159 A CA -0.048 52.078 52.037 0.148 0.000 0.751 159 A CB 0.264 19.319 19.000 0.091 0.000 1.161 159 A HN 0.839 nan 8.150 nan 0.000 0.459 160 G N 1.663 110.523 108.800 0.101 0.000 2.770 160 G HA2 -0.022 3.941 3.960 0.004 0.000 0.212 160 G HA3 -0.022 3.941 3.960 0.004 0.000 0.212 160 G C 0.485 175.421 174.900 0.060 0.000 1.357 160 G CA 1.548 46.668 45.100 0.033 0.000 0.837 160 G HN 0.783 nan 8.290 nan 0.000 0.610 161 D N -0.716 119.748 120.400 0.106 0.000 2.503 161 D HA 0.202 4.844 4.640 0.004 0.000 0.218 161 D C 1.940 178.286 176.300 0.077 0.000 1.183 161 D CA -0.326 53.721 54.000 0.079 0.000 0.827 161 D CB -0.083 40.756 40.800 0.064 0.000 1.034 161 D HN 0.306 nan 8.370 nan 0.000 0.510 162 L N 0.867 122.156 121.223 0.111 0.000 2.064 162 L HA -0.180 4.163 4.340 0.004 0.000 0.216 162 L C 2.427 179.332 176.870 0.058 0.000 1.077 162 L CA 1.964 56.850 54.840 0.077 0.000 0.766 162 L CB -0.539 41.583 42.059 0.104 0.000 0.890 162 L HN 0.380 nan 8.230 nan 0.000 0.435 163 G N -1.209 107.633 108.800 0.071 0.000 2.421 163 G HA2 -0.279 3.683 3.960 0.004 0.000 0.216 163 G HA3 -0.279 3.683 3.960 0.004 0.000 0.216 163 G C 1.413 176.343 174.900 0.051 0.000 1.171 163 G CA 0.467 45.613 45.100 0.076 0.000 0.775 163 G HN 0.328 nan 8.290 nan 0.000 0.543 164 Q N -0.073 119.750 119.800 0.038 0.000 2.167 164 Q HA 0.152 4.494 4.340 0.004 0.000 0.202 164 Q C 2.610 178.613 176.000 0.005 0.000 0.970 164 Q CA 0.643 56.459 55.803 0.022 0.000 0.855 164 Q CB -0.267 28.482 28.738 0.019 0.000 0.911 164 Q HN 0.483 nan 8.270 nan 0.000 0.438 165 L N -0.965 120.255 121.223 -0.005 0.000 2.023 165 L HA -0.121 4.222 4.340 0.004 0.000 0.205 165 L C 2.092 178.947 176.870 -0.025 0.000 1.073 165 L CA 0.769 55.587 54.840 -0.036 0.000 0.745 165 L CB -0.538 41.471 42.059 -0.083 0.000 0.900 165 L HN 0.090 nan 8.230 nan 0.000 0.435 166 V N 0.296 120.207 119.914 -0.005 0.000 2.343 166 V HA -0.261 3.861 4.120 0.004 0.000 0.247 166 V C 2.758 178.856 176.094 0.007 0.000 1.051 166 V CA 1.770 64.072 62.300 0.005 0.000 1.036 166 V CB -0.937 30.905 31.823 0.032 0.000 0.654 166 V HN 0.467 nan 8.190 nan 0.000 0.451 167 A N 0.573 123.403 122.820 0.015 0.000 1.972 167 A HA -0.062 4.260 4.320 0.004 0.000 0.219 167 A C 2.359 179.944 177.584 0.002 0.000 1.169 167 A CA 1.799 53.843 52.037 0.013 0.000 0.635 167 A CB -1.009 18.004 19.000 0.022 0.000 0.810 167 A HN 0.541 nan 8.150 nan 0.000 0.446 168 G N -1.484 107.313 108.800 -0.004 0.000 2.484 168 G HA2 -0.088 3.874 3.960 0.004 0.000 0.218 168 G HA3 -0.088 3.874 3.960 0.004 0.000 0.218 168 G C 1.565 176.456 174.900 -0.015 0.000 1.130 168 G CA 1.083 46.177 45.100 -0.010 0.000 0.784 168 G HN 0.508 nan 8.290 nan 0.000 0.543 169 Q N 0.262 120.052 119.800 -0.016 0.000 2.096 169 Q HA 0.178 4.520 4.340 0.004 0.000 0.197 169 Q C 2.364 178.355 176.000 -0.014 0.000 0.964 169 Q CA 0.704 56.496 55.803 -0.019 0.000 0.838 169 Q CB -0.263 28.462 28.738 -0.022 0.000 0.906 169 Q HN 0.521 nan 8.270 nan 0.000 0.444 170 I N -0.128 120.436 120.570 -0.010 0.000 2.916 170 I HA -0.148 4.025 4.170 0.004 0.000 0.267 170 I C 0.905 177.017 176.117 -0.009 0.000 1.263 170 I CA 0.566 61.860 61.300 -0.009 0.000 1.471 170 I CB -0.038 37.957 38.000 -0.008 0.000 1.089 170 I HN 0.235 nan 8.210 nan 0.000 0.468 171 M N -0.429 119.166 119.600 -0.008 0.000 2.484 171 M HA 0.155 4.637 4.480 0.004 0.000 0.307 171 M C 1.106 177.401 176.300 -0.009 0.000 1.149 171 M CA 0.617 55.912 55.300 -0.007 0.000 0.972 171 M CB 0.401 32.998 32.600 -0.005 0.000 1.400 171 M HN 0.255 nan 8.290 nan 0.000 0.508 172 Q N -0.654 119.140 119.800 -0.010 0.000 2.210 172 Q HA 0.138 4.481 4.340 0.004 0.000 0.252 172 Q C 0.559 176.553 176.000 -0.011 0.000 0.811 172 Q CA -0.077 55.719 55.803 -0.011 0.000 0.953 172 Q CB 1.367 30.096 28.738 -0.014 0.000 1.136 172 Q HN 0.425 nan 8.270 nan 0.000 0.491 173 S N -0.253 115.441 115.700 -0.011 0.000 2.693 173 S HA 0.305 4.777 4.470 0.004 0.000 0.276 173 S C -2.057 172.538 174.600 -0.009 0.000 1.192 173 S CA -1.190 57.004 58.200 -0.011 0.000 0.994 173 S CB 1.105 64.298 63.200 -0.011 0.000 1.012 173 S HN -0.186 nan 8.310 nan 0.000 0.550 174 P HA -0.076 nan 4.420 nan 0.000 0.217 174 P C 1.124 178.419 177.300 -0.008 0.000 1.151 174 P CA 1.877 64.973 63.100 -0.008 0.000 0.849 174 P CB -0.252 31.444 31.700 -0.008 0.000 0.787 175 A N -0.815 121.999 122.820 -0.009 0.000 2.263 175 A HA 0.127 4.450 4.320 0.004 0.000 0.205 175 A C 2.139 179.717 177.584 -0.010 0.000 1.226 175 A CA 1.105 53.136 52.037 -0.010 0.000 0.810 175 A CB -1.498 17.495 19.000 -0.011 0.000 0.784 175 A HN 0.267 nan 8.150 nan 0.000 0.486 176 G N -0.470 108.324 108.800 -0.009 0.000 2.464 176 G HA2 -0.197 3.766 3.960 0.004 0.000 0.214 176 G HA3 -0.197 3.766 3.960 0.004 0.000 0.214 176 G C 1.370 176.266 174.900 -0.007 0.000 1.218 176 G CA 0.979 46.074 45.100 -0.008 0.000 0.794 176 G HN 0.488 nan 8.290 nan 0.000 0.542 177 Q N 0.707 120.503 119.800 -0.006 0.000 2.197 177 Q HA -0.022 4.320 4.340 0.004 0.000 0.207 177 Q C 1.484 177.481 176.000 -0.006 0.000 0.984 177 Q CA 0.804 56.604 55.803 -0.005 0.000 0.869 177 Q CB -1.217 27.518 28.738 -0.005 0.000 0.906 177 Q HN 0.396 nan 8.270 nan 0.000 0.426 178 T N 2.130 116.680 114.554 -0.007 0.000 2.819 178 T HA -0.100 4.252 4.350 0.004 0.000 0.282 178 T C 0.995 175.690 174.700 -0.008 0.000 1.013 178 T CA -0.051 62.045 62.100 -0.008 0.000 1.159 178 T CB 0.383 69.245 68.868 -0.010 0.000 1.007 178 T HN 0.189 nan 8.240 nan 0.000 0.514 179 Q N 1.558 121.353 119.800 -0.007 0.000 2.500 179 Q HA -0.080 4.263 4.340 0.004 0.000 0.213 179 Q C 1.951 177.945 176.000 -0.009 0.000 0.974 179 Q CA 1.013 56.812 55.803 -0.007 0.000 0.918 179 Q CB 0.075 28.810 28.738 -0.006 0.000 0.980 179 Q HN 0.615 nan 8.270 nan 0.000 0.505 180 Q N -1.180 118.613 119.800 -0.011 0.000 2.304 180 Q HA 0.064 4.406 4.340 0.004 0.000 0.204 180 Q C 1.883 177.872 176.000 -0.018 0.000 0.936 180 Q CA 1.128 56.921 55.803 -0.015 0.000 0.878 180 Q CB 0.023 28.752 28.738 -0.016 0.000 0.983 180 Q HN 0.411 nan 8.270 nan 0.000 0.516 181 G N 0.425 109.215 108.800 -0.015 0.000 2.443 181 G HA2 -0.227 3.735 3.960 0.004 0.000 0.219 181 G HA3 -0.227 3.735 3.960 0.004 0.000 0.219 181 G C 1.315 176.207 174.900 -0.013 0.000 1.131 181 G CA 0.313 45.404 45.100 -0.016 0.000 0.775 181 G HN 0.310 nan 8.290 nan 0.000 0.547 182 Q N -0.255 119.538 119.800 -0.010 0.000 2.269 182 Q HA 0.224 4.566 4.340 0.004 0.000 0.201 182 Q C 2.662 178.658 176.000 -0.007 0.000 0.946 182 Q CA 0.690 56.489 55.803 -0.007 0.000 0.877 182 Q CB 0.046 28.781 28.738 -0.005 0.000 0.963 182 Q HN 0.445 nan 8.270 nan 0.000 0.472 183 A N -0.135 122.679 122.820 -0.010 0.000 2.238 183 A HA -0.004 4.318 4.320 0.004 0.000 0.208 183 A C 1.597 179.170 177.584 -0.019 0.000 1.177 183 A CA 0.483 52.513 52.037 -0.011 0.000 0.804 183 A CB 0.046 19.038 19.000 -0.013 0.000 0.823 183 A HN 0.235 nan 8.150 nan 0.000 0.482 184 L N -1.781 119.429 121.223 -0.021 0.000 2.388 184 L HA 0.344 4.686 4.340 0.004 0.000 0.209 184 L C 2.396 179.257 176.870 -0.015 0.000 1.061 184 L CA 1.568 56.389 54.840 -0.032 0.000 0.834 184 L CB -0.247 41.791 42.059 -0.035 0.000 1.029 184 L HN 0.249 nan 8.230 nan 0.000 0.473 185 A N -1.185 121.632 122.820 -0.005 0.000 2.238 185 A HA 0.366 4.689 4.320 0.004 0.000 0.208 185 A C 2.072 179.664 177.584 0.013 0.000 1.177 185 A CA 0.910 52.950 52.037 0.006 0.000 0.804 185 A CB -0.487 18.514 19.000 0.002 0.000 0.823 185 A HN 0.347 nan 8.150 nan 0.000 0.482 186 A N -1.345 121.481 122.820 0.011 0.000 2.044 186 A HA 0.147 4.470 4.320 0.004 0.000 0.213 186 A C 2.100 179.701 177.584 0.029 0.000 1.169 186 A CA 1.646 53.693 52.037 0.017 0.000 0.724 186 A CB -0.395 18.612 19.000 0.010 0.000 0.840 186 A HN 0.321 nan 8.150 nan 0.000 0.463 187 T N 0.008 114.578 114.554 0.027 0.000 2.852 187 T HA 0.162 4.514 4.350 0.004 0.000 0.256 187 T C 2.330 177.087 174.700 0.095 0.000 1.038 187 T CA 1.154 63.283 62.100 0.049 0.000 1.141 187 T CB -0.367 68.504 68.868 0.005 0.000 0.869 187 T HN 0.486 nan 8.240 nan 0.000 0.439 188 A N 2.715 125.581 122.820 0.078 0.000 1.851 188 A HA -0.195 4.128 4.320 0.004 0.000 0.216 188 A C 2.177 179.821 177.584 0.100 0.000 1.195 188 A CA 1.818 53.926 52.037 0.119 0.000 0.622 188 A CB -1.007 18.038 19.000 0.075 0.000 0.831 188 A HN 0.507 nan 8.150 nan 0.000 0.444 189 N N 0.369 119.107 118.700 0.063 0.000 2.513 189 N HA -0.111 4.631 4.740 0.004 0.000 0.187 189 N C 1.643 177.186 175.510 0.055 0.000 1.056 189 N CA 1.269 54.349 53.050 0.050 0.000 0.907 189 N CB -0.342 38.165 38.487 0.033 0.000 0.954 189 N HN 0.442 nan 8.380 nan 0.000 0.445 190 G N 0.707 109.548 108.800 0.069 0.000 2.394 190 G HA2 -0.066 3.897 3.960 0.004 0.000 0.215 190 G HA3 -0.066 3.897 3.960 0.004 0.000 0.215 190 G C 0.695 175.637 174.900 0.070 0.000 1.165 190 G CA -0.056 45.084 45.100 0.067 0.000 0.784 190 G HN 0.226 nan 8.290 nan 0.000 0.535 191 I N 2.255 122.879 120.570 0.088 0.000 2.906 191 I HA -0.022 4.150 4.170 0.004 0.000 0.302 191 I C 0.133 176.282 176.117 0.053 0.000 1.220 191 I CA -0.113 61.227 61.300 0.066 0.000 1.441 191 I CB 0.251 38.287 38.000 0.059 0.000 1.336 191 I HN 0.019 nan 8.210 nan 0.000 0.565 192 D N 3.733 124.161 120.400 0.047 0.000 2.383 192 D HA 0.199 4.841 4.640 0.004 0.000 0.248 192 D C 1.208 177.543 176.300 0.059 0.000 1.170 192 D CA -0.210 53.818 54.000 0.047 0.000 0.977 192 D CB 0.904 41.730 40.800 0.043 0.000 1.120 192 D HN 0.478 nan 8.370 nan 0.000 0.481 193 S N 0.111 115.841 115.700 0.049 0.000 2.351 193 S HA -0.201 4.272 4.470 0.004 0.000 0.220 193 S C 0.720 175.373 174.600 0.089 0.000 1.035 193 S CA 1.348 59.579 58.200 0.052 0.000 1.031 193 S CB -0.552 62.660 63.200 0.019 0.000 0.928 193 S HN 0.633 nan 8.310 nan 0.000 0.433 194 N N 1.531 120.268 118.700 0.063 0.000 3.050 194 N HA 0.157 4.899 4.740 0.004 0.000 0.289 194 N C -1.209 174.466 175.510 0.274 0.000 1.209 194 N CA 0.033 53.155 53.050 0.120 0.000 1.154 194 N CB 0.220 38.693 38.487 -0.024 0.000 1.444 194 N HN -0.094 nan 8.380 nan 0.000 0.529 195 T N 0.752 115.498 114.554 0.320 0.000 2.912 195 T HA 0.144 4.497 4.350 0.004 0.000 0.326 195 T C -0.162 174.587 174.700 0.082 0.000 1.080 195 T CA -0.759 61.434 62.100 0.153 0.000 1.000 195 T CB 0.535 69.430 68.868 0.045 0.000 1.008 195 T HN 0.398 nan 8.240 nan 0.000 0.473 196 K N 2.411 122.785 120.400 -0.043 0.000 2.320 196 K HA -0.032 4.291 4.320 0.004 0.000 0.269 196 K C 1.216 177.653 176.600 -0.272 0.000 1.182 196 K CA 0.472 56.523 56.287 -0.393 0.000 1.190 196 K CB 0.076 32.389 32.500 -0.312 0.000 0.850 196 K HN 0.445 nan 8.250 nan 0.000 0.467 197 T N 2.180 116.575 114.554 -0.266 0.000 3.067 197 T HA 0.146 4.498 4.350 0.004 0.000 0.261 197 T C -0.348 174.308 174.700 -0.073 0.000 1.110 197 T CA 0.808 62.834 62.100 -0.124 0.000 1.113 197 T CB 0.123 68.971 68.868 -0.034 0.000 0.917 197 T HN 0.712 nan 8.240 nan 0.000 0.499 198 A N 0.149 122.877 122.820 -0.154 0.000 2.590 198 A HA 0.595 4.917 4.320 0.004 0.000 0.296 198 A C -1.659 175.801 177.584 -0.206 0.000 1.050 198 A CA -0.770 51.214 52.037 -0.089 0.000 0.697 198 A CB 0.887 19.984 19.000 0.162 0.000 1.277 198 A HN 0.434 nan 8.150 nan 0.000 0.411 199 H N 0.690 119.550 119.070 -0.350 0.000 3.096 199 H HA 0.681 5.240 4.556 0.005 0.000 0.335 199 H C -2.121 173.061 175.328 -0.243 0.000 0.990 199 H CA -0.400 55.457 56.048 -0.319 0.000 1.393 199 H CB 0.843 30.416 29.762 -0.314 0.000 1.742 199 H HN 0.568 nan 8.280 nan 0.000 0.501 200 L N 5.571 126.300 121.223 -0.824 0.000 2.408 200 L HA 0.525 4.868 4.340 0.004 0.000 0.268 200 L C -0.751 175.714 176.870 -0.675 0.000 0.986 200 L CA -0.729 53.768 54.840 -0.572 0.000 0.820 200 L CB 1.834 43.616 42.059 -0.462 0.000 1.303 200 L HN 0.887 nan 8.230 nan 0.000 0.411 201 N N 1.133 119.566 118.700 -0.445 0.000 2.598 201 N HA 0.824 5.566 4.740 0.004 0.000 0.263 201 N C -0.947 174.444 175.510 -0.197 0.000 1.254 201 N CA -0.327 52.528 53.050 -0.325 0.000 0.863 201 N CB 2.746 41.113 38.487 -0.200 0.000 1.586 201 N HN 0.738 nan 8.380 nan 0.000 0.491 202 G N 0.482 109.182 108.800 -0.166 0.000 2.338 202 G HA2 0.303 4.266 3.960 0.004 0.000 0.295 202 G HA3 0.303 4.266 3.960 0.004 0.000 0.295 202 G C -2.207 172.774 174.900 0.136 0.000 1.461 202 G CA -0.765 44.338 45.100 0.005 0.000 0.817 202 G HN 0.698 nan 8.290 nan 0.000 0.556 203 N N -0.169 118.613 118.700 0.138 0.000 2.312 203 N HA 0.814 5.556 4.740 0.004 0.000 0.296 203 N C -0.805 174.598 175.510 -0.178 0.000 1.193 203 N CA -0.532 52.474 53.050 -0.073 0.000 0.773 203 N CB 2.404 40.816 38.487 -0.124 0.000 1.435 203 N HN 0.739 nan 8.380 nan 0.000 0.484 204 Q N -0.339 119.139 119.800 -0.536 0.000 2.776 204 Q HA 0.429 4.771 4.340 0.004 0.000 0.289 204 Q C -2.338 173.348 176.000 -0.523 0.000 0.912 204 Q CA -0.498 55.048 55.803 -0.428 0.000 0.789 204 Q CB 0.963 29.304 28.738 -0.662 0.000 1.498 204 Q HN 0.602 nan 8.270 nan 0.000 0.408 205 W N 0.450 121.569 121.300 -0.302 0.000 2.627 205 W HA 0.863 5.526 4.660 0.004 0.000 0.339 205 W C 0.355 176.581 176.519 -0.488 0.000 1.058 205 W CA -0.352 56.773 57.345 -0.366 0.000 1.223 205 W CB 2.383 31.673 29.460 -0.283 0.000 1.389 205 W HN 0.720 nan 8.180 nan 0.000 0.541 206 G N 1.060 109.603 108.800 -0.429 0.000 2.574 206 G HA2 0.822 4.784 3.960 0.004 0.000 0.299 206 G HA3 0.822 4.784 3.960 0.004 0.000 0.299 206 G C -2.186 172.312 174.900 -0.670 0.000 1.298 206 G CA -0.713 44.158 45.100 -0.382 0.000 0.952 206 G HN 0.244 nan 8.290 nan 0.000 0.477 207 F N -0.623 119.359 119.950 0.054 0.000 2.588 207 F HA 0.833 5.362 4.527 0.004 0.000 0.314 207 F C 0.650 176.460 175.800 0.016 0.000 1.069 207 F CA -0.341 57.656 58.000 -0.005 0.000 0.931 207 F CB 2.879 41.958 39.000 0.131 0.000 1.260 207 F HN 0.838 nan 8.300 nan 0.000 0.465 208 G N 0.369 109.244 108.800 0.126 0.000 2.645 208 G HA2 0.613 4.575 3.960 0.004 0.000 0.292 208 G HA3 0.613 4.575 3.960 0.004 0.000 0.292 208 G C -2.346 172.712 174.900 0.263 0.000 1.415 208 G CA -0.798 44.417 45.100 0.191 0.000 0.785 208 G HN 0.732 nan 8.290 nan 0.000 0.483 209 W N -0.396 120.933 121.300 0.047 0.000 3.047 209 W HA 0.763 5.425 4.660 0.004 0.000 0.341 209 W C -1.668 174.888 176.519 0.062 0.000 1.225 209 W CA -1.406 56.005 57.345 0.110 0.000 1.150 209 W CB 0.687 30.275 29.460 0.213 0.000 1.470 209 W HN 0.494 nan 8.180 nan 0.000 0.578 210 N N 0.473 119.279 118.700 0.176 0.000 2.262 210 N HA 0.726 5.468 4.740 0.004 0.000 0.295 210 N C -1.506 174.147 175.510 0.238 0.000 1.161 210 N CA -0.546 52.501 53.050 -0.005 0.000 0.767 210 N CB 2.265 40.756 38.487 0.007 0.000 1.499 210 N HN 0.709 nan 8.380 nan 0.000 0.476 211 A N 0.310 123.240 122.820 0.184 0.000 2.459 211 A HA 0.675 4.997 4.320 0.004 0.000 0.296 211 A C -1.345 176.347 177.584 0.181 0.000 1.039 211 A CA -0.541 51.686 52.037 0.317 0.000 0.698 211 A CB 1.250 20.552 19.000 0.504 0.000 1.261 211 A HN 0.661 nan 8.150 nan 0.000 0.405 212 E N 2.165 122.421 120.200 0.093 0.000 2.331 212 E HA 0.663 5.016 4.350 0.004 0.000 0.275 212 E C -1.414 175.059 176.600 -0.211 0.000 0.895 212 E CA -0.715 55.675 56.400 -0.018 0.000 0.753 212 E CB 1.679 31.379 29.700 -0.001 0.000 1.216 212 E HN 0.768 nan 8.360 nan 0.000 0.434 213 I N 2.176 122.616 120.570 -0.217 0.000 2.389 213 I HA 0.475 4.648 4.170 0.004 0.000 0.288 213 I C -1.245 174.844 176.117 -0.046 0.000 0.999 213 I CA -1.218 59.906 61.300 -0.294 0.000 1.129 213 I CB 1.257 39.101 38.000 -0.260 0.000 1.288 213 I HN 0.346 nan 8.210 nan 0.000 0.444 214 L N 7.508 128.723 121.223 -0.013 0.000 2.296 214 L HA 0.514 4.857 4.340 0.004 0.000 0.286 214 L C -1.489 175.381 176.870 0.001 0.000 1.023 214 L CA -0.373 54.468 54.840 0.001 0.000 0.812 214 L CB 1.347 43.382 42.059 -0.039 0.000 1.223 214 L HN 0.627 nan 8.230 nan 0.000 0.421 215 Y N 4.775 124.954 120.300 -0.202 0.000 2.331 215 Y HA 0.524 5.076 4.550 0.004 0.000 0.334 215 Y C -0.864 174.870 175.900 -0.276 0.000 0.960 215 Y CA -0.542 57.271 58.100 -0.479 0.000 1.130 215 Y CB 1.291 39.318 38.460 -0.722 0.000 1.164 215 Y HN 0.727 nan 8.280 nan 0.000 0.458 216 E N 6.621 126.219 120.200 -1.003 0.000 2.185 216 E HA 0.235 4.588 4.350 0.004 0.000 0.261 216 E C -0.463 175.646 176.600 -0.818 0.000 0.879 216 E CA -0.588 55.389 56.400 -0.705 0.000 0.756 216 E CB 1.807 31.269 29.700 -0.396 0.000 1.152 216 E HN 0.866 nan 8.360 nan 0.000 0.416 217 L N 1.849 122.752 121.223 -0.533 0.000 2.191 217 L HA -0.139 4.203 4.340 0.004 0.000 0.212 217 L C 0.136 176.893 176.870 -0.189 0.000 1.103 217 L CA 1.730 56.407 54.840 -0.271 0.000 0.769 217 L CB -0.667 41.409 42.059 0.027 0.000 0.908 217 L HN 0.758 nan 8.230 nan 0.000 0.438 218 D N -5.366 114.923 120.400 -0.185 0.000 3.024 218 D HA 0.037 4.679 4.640 0.004 0.000 0.354 218 D C 0.068 176.290 176.300 -0.130 0.000 1.431 218 D CA -0.729 53.191 54.000 -0.133 0.000 0.842 218 D CB 0.347 41.104 40.800 -0.072 0.000 1.437 218 D HN -0.443 nan 8.370 nan 0.000 0.507 219 K N -0.801 119.538 120.400 -0.102 0.000 2.442 219 K HA 0.200 4.523 4.320 0.004 0.000 0.198 219 K C 0.674 177.230 176.600 -0.073 0.000 1.042 219 K CA 0.882 57.105 56.287 -0.107 0.000 0.958 219 K CB -0.258 32.183 32.500 -0.098 0.000 0.766 219 K HN 0.323 nan 8.250 nan 0.000 0.474 220 N N -0.188 118.493 118.700 -0.031 0.000 2.197 220 N HA 0.055 4.798 4.740 0.004 0.000 0.201 220 N C -0.692 174.869 175.510 0.085 0.000 1.148 220 N CA 0.089 53.167 53.050 0.047 0.000 0.883 220 N CB 0.636 39.143 38.487 0.034 0.000 1.012 220 N HN 0.082 nan 8.380 nan 0.000 0.507 221 N N 1.185 119.887 118.700 0.004 0.000 2.310 221 N HA 0.334 5.076 4.740 0.004 0.000 0.292 221 N C -0.811 174.612 175.510 -0.145 0.000 1.049 221 N CA -0.327 52.699 53.050 -0.041 0.000 0.849 221 N CB 2.824 41.316 38.487 0.009 0.000 1.532 221 N HN 0.151 nan 8.380 nan 0.000 0.479 222 R N 0.328 120.642 120.500 -0.310 0.000 2.716 222 R HA 0.544 4.886 4.340 0.004 0.000 0.271 222 R C -1.866 174.109 176.300 -0.541 0.000 1.028 222 R CA -0.730 55.197 56.100 -0.288 0.000 0.883 222 R CB 1.150 31.316 30.300 -0.224 0.000 1.250 222 R HN 0.363 nan 8.270 nan 0.000 0.465 223 Y N -0.600 119.710 120.300 0.018 0.000 2.615 223 Y HA 0.868 5.420 4.550 0.004 0.000 0.341 223 Y C -0.478 175.433 175.900 0.019 0.000 1.089 223 Y CA -0.686 57.437 58.100 0.039 0.000 1.049 223 Y CB 2.744 41.260 38.460 0.094 0.000 1.296 223 Y HN 1.044 nan 8.280 nan 0.000 0.470 224 A N 1.205 124.121 122.820 0.160 0.000 2.606 224 A HA 0.791 5.113 4.320 0.004 0.000 0.293 224 A C -2.512 175.106 177.584 0.057 0.000 1.082 224 A CA -0.626 51.459 52.037 0.080 0.000 0.685 224 A CB 1.832 20.843 19.000 0.019 0.000 1.284 224 A HN 0.727 nan 8.150 nan 0.000 0.408 225 L N 1.297 122.533 121.223 0.023 0.000 2.381 225 L HA 0.841 5.183 4.340 0.004 0.000 0.274 225 L C -0.104 176.767 176.870 0.001 0.000 0.988 225 L CA 0.371 55.204 54.840 -0.011 0.000 0.824 225 L CB 2.174 44.197 42.059 -0.059 0.000 1.263 225 L HN 1.087 nan 8.230 nan 0.000 0.410 226 T N 1.741 116.318 114.554 0.039 0.000 2.893 226 T HA 0.513 4.865 4.350 0.004 0.000 0.293 226 T C -1.289 173.551 174.700 0.233 0.000 1.027 226 T CA -0.487 61.665 62.100 0.087 0.000 0.988 226 T CB 1.179 70.066 68.868 0.032 0.000 1.043 226 T HN 0.499 nan 8.240 nan 0.000 0.461 227 Y N 2.776 123.148 120.300 0.119 0.000 2.352 227 Y HA 0.715 5.268 4.550 0.004 0.000 0.339 227 Y C -0.214 175.627 175.900 -0.098 0.000 0.992 227 Y CA -1.410 56.800 58.100 0.185 0.000 1.100 227 Y CB 1.530 40.109 38.460 0.199 0.000 1.192 227 Y HN 0.940 nan 8.280 nan 0.000 0.458 228 R N 4.350 124.318 120.500 -0.886 0.000 2.388 228 R HA 0.456 4.798 4.340 0.004 0.000 0.314 228 R C -0.896 174.648 176.300 -1.260 0.000 0.959 228 R CA -0.426 55.167 56.100 -0.845 0.000 0.851 228 R CB 0.678 30.726 30.300 -0.420 0.000 1.168 228 R HN 0.787 nan 8.270 nan 0.000 0.472 229 S N 2.331 117.232 115.700 -1.332 0.000 2.579 229 S HA 0.053 4.525 4.470 0.004 0.000 0.275 229 S C 0.210 174.554 174.600 -0.426 0.000 1.345 229 S CA -0.681 56.971 58.200 -0.913 0.000 1.031 229 S CB 0.955 63.704 63.200 -0.752 0.000 0.892 229 S HN 0.774 nan 8.310 nan 0.000 0.529 230 E N 0.566 120.622 120.200 -0.241 0.000 2.425 230 E HA 0.303 4.655 4.350 0.004 0.000 0.258 230 E C -1.216 175.324 176.600 -0.100 0.000 1.151 230 E CA -0.407 55.893 56.400 -0.166 0.000 0.958 230 E CB 0.541 30.183 29.700 -0.098 0.000 0.968 230 E HN 0.524 nan 8.360 nan 0.000 0.451 231 V N 3.585 123.430 119.914 -0.115 0.000 2.567 231 V HA 0.253 4.375 4.120 0.004 0.000 0.298 231 V C -0.727 175.311 176.094 -0.093 0.000 1.047 231 V CA -0.761 61.489 62.300 -0.083 0.000 0.880 231 V CB 1.808 33.558 31.823 -0.121 0.000 1.009 231 V HN 0.623 nan 8.190 nan 0.000 0.429 232 K N 4.912 125.290 120.400 -0.037 0.000 2.156 232 K HA 0.726 5.048 4.320 0.004 0.000 0.271 232 K C -1.023 175.533 176.600 -0.073 0.000 0.995 232 K CA -0.478 55.791 56.287 -0.031 0.000 0.890 232 K CB 2.024 34.535 32.500 0.019 0.000 1.073 232 K HN 0.525 nan 8.250 nan 0.000 0.454 233 I N 2.718 123.220 120.570 -0.113 0.000 2.439 233 I HA 0.133 4.305 4.170 0.004 0.000 0.285 233 I C -0.879 175.123 176.117 -0.191 0.000 1.021 233 I CA -0.732 60.414 61.300 -0.257 0.000 1.091 233 I CB 1.765 39.472 38.000 -0.488 0.000 1.242 233 I HN 0.442 nan 8.210 nan 0.000 0.439 234 D N 7.548 127.866 120.400 -0.136 0.000 2.479 234 D HA 0.265 4.907 4.640 0.004 0.000 0.218 234 D C -0.080 176.206 176.300 -0.024 0.000 1.131 234 D CA -0.075 53.925 54.000 -0.001 0.000 0.916 234 D CB 0.514 41.354 40.800 0.068 0.000 1.022 234 D HN 0.122 nan 8.370 nan 0.000 0.515 235 F N 1.412 121.358 119.950 -0.007 0.000 2.539 235 F HA 0.071 4.600 4.527 0.004 0.000 0.340 235 F C 1.366 177.124 175.800 -0.070 0.000 1.185 235 F CA 0.113 58.078 58.000 -0.057 0.000 1.333 235 F CB 0.631 39.572 39.000 -0.099 0.000 1.152 235 F HN -0.002 nan 8.300 nan 0.000 0.602 236 K N 1.175 121.618 120.400 0.072 0.000 2.832 236 K HA 0.470 4.792 4.320 0.004 0.000 0.243 236 K C -0.685 175.826 176.600 -0.147 0.000 1.117 236 K CA -0.131 56.019 56.287 -0.227 0.000 1.068 236 K CB 0.702 33.112 32.500 -0.149 0.000 1.286 236 K HN 0.661 nan 8.250 nan 0.000 0.553 237 G N 1.088 109.796 108.800 -0.154 0.000 3.212 237 G HA2 0.409 4.372 3.960 0.004 0.000 0.188 237 G HA3 0.409 4.372 3.960 0.004 0.000 0.188 237 G C -1.054 173.803 174.900 -0.073 0.000 1.254 237 G CA -0.808 44.241 45.100 -0.085 0.000 0.957 237 G HN 0.452 nan 8.290 nan 0.000 0.596 238 N N -0.216 118.474 118.700 -0.017 0.000 2.372 238 N HA 0.426 5.169 4.740 0.004 0.000 0.291 238 N C -1.719 173.856 175.510 0.108 0.000 1.024 238 N CA -0.293 52.785 53.050 0.047 0.000 0.873 238 N CB 2.399 40.931 38.487 0.075 0.000 1.206 238 N HN 0.481 nan 8.380 nan 0.000 0.486 239 Y N 0.983 121.287 120.300 0.006 0.000 2.587 239 Y HA 0.678 5.230 4.550 0.004 0.000 0.337 239 Y C -0.323 175.604 175.900 0.045 0.000 1.065 239 Y CA -0.473 57.631 58.100 0.007 0.000 1.126 239 Y CB 1.409 39.861 38.460 -0.012 0.000 1.279 239 Y HN 0.734 nan 8.280 nan 0.000 0.489 240 S N 1.316 116.181 115.700 -1.391 0.000 2.688 240 S HA 0.538 5.010 4.470 0.004 0.000 0.269 240 S C -1.434 172.624 174.600 -0.904 0.000 1.060 240 S CA -0.632 57.033 58.200 -0.893 0.000 0.844 240 S CB 0.716 63.694 63.200 -0.369 0.000 1.095 240 S HN 1.159 nan 8.310 nan 0.000 0.466 241 S N -0.358 115.079 115.700 -0.438 0.000 2.592 241 S HA 0.487 4.960 4.470 0.004 0.000 0.275 241 S C -0.822 173.674 174.600 -0.173 0.000 1.169 241 S CA -0.479 57.566 58.200 -0.259 0.000 0.958 241 S CB 1.474 64.602 63.200 -0.119 0.000 1.095 241 S HN 0.632 nan 8.310 nan 0.000 0.471 242 D N 2.622 122.922 120.400 -0.167 0.000 2.312 242 D HA 0.124 4.766 4.640 0.004 0.000 0.211 242 D C 0.689 176.908 176.300 -0.134 0.000 0.964 242 D CA 0.618 54.540 54.000 -0.130 0.000 0.877 242 D CB -0.026 40.705 40.800 -0.114 0.000 0.924 242 D HN 0.528 nan 8.370 nan 0.000 0.515 243 L N 1.495 122.600 121.223 -0.196 0.000 2.514 243 L HA -0.027 4.316 4.340 0.004 0.000 0.280 243 L C 1.058 177.841 176.870 -0.146 0.000 1.223 243 L CA -0.167 54.468 54.840 -0.340 0.000 0.864 243 L CB 0.189 41.928 42.059 -0.533 0.000 1.118 243 L HN 0.105 nan 8.230 nan 0.000 0.494 244 N N 2.972 121.653 118.700 -0.032 0.000 2.293 244 N HA -0.131 4.611 4.740 0.004 0.000 0.253 244 N C 1.116 176.768 175.510 0.237 0.000 1.248 244 N CA 0.354 53.519 53.050 0.192 0.000 0.845 244 N CB 0.576 39.284 38.487 0.368 0.000 1.073 244 N HN 0.533 nan 8.380 nan 0.000 0.464 245 R N 3.369 123.954 120.500 0.142 0.000 2.316 245 R HA -0.188 4.155 4.340 0.004 0.000 0.232 245 R C 1.603 177.993 176.300 0.150 0.000 1.137 245 R CA 1.722 57.898 56.100 0.126 0.000 1.012 245 R CB -0.143 30.206 30.300 0.083 0.000 0.859 245 R HN 0.683 nan 8.270 nan 0.000 0.474 246 A N 0.398 123.327 122.820 0.182 0.000 1.873 246 A HA -0.099 4.223 4.320 0.004 0.000 0.215 246 A C 1.641 179.291 177.584 0.111 0.000 1.186 246 A CA 0.996 53.096 52.037 0.106 0.000 0.616 246 A CB -0.665 18.352 19.000 0.029 0.000 0.823 246 A HN 0.399 nan 8.150 nan 0.000 0.442 247 F N 1.309 121.274 119.950 0.025 0.000 2.354 247 F HA -0.178 4.350 4.527 0.003 0.000 0.300 247 F C 1.270 177.087 175.800 0.028 0.000 1.052 247 F CA 0.752 58.768 58.000 0.026 0.000 1.425 247 F CB -1.098 37.921 39.000 0.031 0.000 1.095 247 F HN 0.301 nan 8.300 nan 0.000 0.560 253 P HA 0.289 nan 4.420 nan 0.000 0.249 253 P C -0.290 177.016 177.300 0.010 0.000 1.686 253 P CA 0.347 63.450 63.100 0.004 0.000 0.873 253 P CB 0.435 32.133 31.700 -0.003 0.000 1.828 254 I N 0.982 121.573 120.570 0.035 0.000 2.750 254 I HA 0.460 4.633 4.170 0.004 0.000 0.308 254 I C -2.349 173.801 176.117 0.055 0.000 1.016 254 I CA -3.021 58.310 61.300 0.052 0.000 1.098 254 I CB 2.353 40.406 38.000 0.089 0.000 1.279 254 I HN -0.133 nan 8.210 nan 0.000 0.454 255 P HA 0.158 nan 4.420 nan 0.000 0.276 255 P C -1.060 176.359 177.300 0.198 0.000 1.230 255 P CA -0.198 62.998 63.100 0.159 0.000 0.776 255 P CB 0.378 32.274 31.700 0.327 0.000 0.888 256 T N 2.500 117.168 114.554 0.189 0.000 2.709 256 T HA 0.132 4.485 4.350 0.004 0.000 0.269 256 T C 0.603 175.460 174.700 0.262 0.000 1.008 256 T CA 0.289 62.510 62.100 0.202 0.000 1.194 256 T CB -0.262 68.705 68.868 0.165 0.000 0.986 256 T HN 0.473 nan 8.240 nan 0.000 0.508 257 A N 3.701 126.620 122.820 0.165 0.000 2.371 257 A HA 0.538 4.860 4.320 0.004 0.000 0.257 257 A C 1.256 178.899 177.584 0.099 0.000 1.089 257 A CA -0.346 51.752 52.037 0.102 0.000 0.794 257 A CB 0.310 19.367 19.000 0.095 0.000 1.029 257 A HN 0.944 nan 8.150 nan 0.000 0.488 258 T N -1.519 113.056 114.554 0.034 0.000 3.337 258 T HA 0.438 4.790 4.350 0.004 0.000 0.299 258 T C 1.037 175.736 174.700 -0.001 0.000 0.998 258 T CA 0.817 62.933 62.100 0.028 0.000 0.948 258 T CB -0.373 68.495 68.868 0.001 0.000 1.170 258 T HN 2.344 nan 8.240 nan 0.000 0.508 259 G N 0.972 109.772 108.800 0.000 0.000 2.337 259 G HA2 0.065 4.027 3.960 0.004 0.000 0.290 259 G HA3 0.065 4.027 3.960 0.004 0.000 0.290 259 G C 1.295 176.175 174.900 -0.033 0.000 1.003 259 G CA 0.759 45.856 45.100 -0.004 0.000 0.825 259 G HN 1.922 nan 8.290 nan 0.000 0.509 260 G N -2.001 106.758 108.800 -0.069 0.000 2.225 260 G HA2 0.156 4.118 3.960 0.004 0.000 0.254 260 G HA3 0.156 4.118 3.960 0.004 0.000 0.254 260 G C 0.933 175.776 174.900 -0.093 0.000 0.988 260 G CA 1.176 46.220 45.100 -0.094 0.000 0.625 260 G HN 2.271 nan 8.290 nan 0.000 0.527 261 A N 0.162 122.945 122.820 -0.062 0.000 2.425 261 A HA 0.645 4.967 4.320 0.004 0.000 0.242 261 A C 0.676 178.222 177.584 -0.065 0.000 1.077 261 A CA 1.403 53.413 52.037 -0.046 0.000 0.781 261 A CB 0.348 19.342 19.000 -0.011 0.000 1.020 261 A HN 0.806 nan 8.150 nan 0.000 0.494 262 T N 2.027 116.552 114.554 -0.048 0.000 2.895 262 T HA 0.597 4.950 4.350 0.004 0.000 0.283 262 T C -0.199 174.512 174.700 0.017 0.000 1.014 262 T CA -0.451 61.625 62.100 -0.040 0.000 1.037 262 T CB 1.169 70.007 68.868 -0.051 0.000 1.006 262 T HN 0.797 nan 8.240 nan 0.000 0.468 263 Q N 0.551 120.387 119.800 0.061 0.000 2.462 263 Q HA 0.590 4.933 4.340 0.004 0.000 0.285 263 Q C -1.112 174.950 176.000 0.103 0.000 1.035 263 Q CA -0.900 54.959 55.803 0.093 0.000 0.799 263 Q CB 1.486 30.303 28.738 0.132 0.000 1.452 263 Q HN 0.440 nan 8.270 nan 0.000 0.404 264 S N -0.094 115.656 115.700 0.082 0.000 2.558 264 S HA 0.494 4.967 4.470 0.004 0.000 0.288 264 S C -0.117 174.507 174.600 0.040 0.000 1.318 264 S CA 0.610 58.822 58.200 0.019 0.000 1.056 264 S CB 0.323 63.546 63.200 0.038 0.000 0.853 264 S HN 0.645 nan 8.310 nan 0.000 0.505 265 G N 1.630 110.358 108.800 -0.121 0.000 2.620 265 G HA2 0.646 4.609 3.960 0.004 0.000 0.301 265 G HA3 0.646 4.609 3.960 0.004 0.000 0.301 265 G C -2.086 172.650 174.900 -0.274 0.000 1.347 265 G CA -0.498 44.575 45.100 -0.044 0.000 0.971 265 G HN 0.572 nan 8.290 nan 0.000 0.488 266 Y N 0.127 120.445 120.300 0.030 0.000 2.391 266 Y HA 0.721 5.273 4.550 0.003 0.000 0.341 266 Y C -0.124 175.805 175.900 0.048 0.000 0.965 266 Y CA -0.894 57.238 58.100 0.053 0.000 1.067 266 Y CB 2.681 41.169 38.460 0.046 0.000 1.199 266 Y HN 0.542 nan 8.280 nan 0.000 0.450 267 L N 1.777 123.129 121.223 0.215 0.000 2.472 267 L HA 0.666 5.009 4.340 0.004 0.000 0.260 267 L C -1.175 175.840 176.870 0.243 0.000 0.963 267 L CA -0.361 54.581 54.840 0.170 0.000 0.829 267 L CB 2.430 44.525 42.059 0.059 0.000 1.348 267 L HN 0.604 nan 8.230 nan 0.000 0.408 268 T N 4.933 119.594 114.554 0.178 0.000 2.821 268 T HA 0.373 4.726 4.350 0.004 0.000 0.307 268 T C -0.603 174.200 174.700 0.172 0.000 1.034 268 T CA -0.224 61.974 62.100 0.162 0.000 0.953 268 T CB 0.744 69.674 68.868 0.103 0.000 0.968 268 T HN 0.331 nan 8.240 nan 0.000 0.462 269 L N 4.853 126.209 121.223 0.221 0.000 2.290 269 L HA 0.445 4.787 4.340 0.004 0.000 0.284 269 L C -0.259 176.686 176.870 0.125 0.000 1.078 269 L CA -0.155 54.816 54.840 0.218 0.000 0.815 269 L CB 0.229 42.447 42.059 0.265 0.000 1.162 269 L HN 0.478 nan 8.230 nan 0.000 0.435 270 N N 5.646 124.473 118.700 0.212 0.000 2.469 270 N HA 0.423 5.166 4.740 0.004 0.000 0.253 270 N C -1.248 174.255 175.510 -0.012 0.000 0.970 270 N CA -0.437 52.678 53.050 0.108 0.000 0.940 270 N CB 0.951 39.536 38.487 0.162 0.000 1.128 270 N HN 0.524 nan 8.380 nan 0.000 0.503 271 L N 3.878 124.973 121.223 -0.213 0.000 2.260 271 L HA 0.430 4.772 4.340 0.004 0.000 0.289 271 L C -2.124 174.482 176.870 -0.440 0.000 1.057 271 L CA -2.013 52.517 54.840 -0.518 0.000 0.811 271 L CB 0.527 42.147 42.059 -0.731 0.000 1.184 271 L HN 0.223 nan 8.230 nan 0.000 0.429 272 P HA -0.062 nan 4.420 nan 0.000 0.264 272 P C -0.537 176.524 177.300 -0.399 0.000 1.179 272 P CA -0.009 62.744 63.100 -0.580 0.000 0.763 272 P CB 0.409 31.419 31.700 -1.150 0.000 0.806 273 E N 2.933 122.924 120.200 -0.347 0.000 2.342 273 E HA 0.530 4.883 4.350 0.004 0.000 0.257 273 E C -0.358 176.025 176.600 -0.361 0.000 1.150 273 E CA -0.824 55.357 56.400 -0.365 0.000 0.926 273 E CB 0.844 30.331 29.700 -0.354 0.000 1.074 273 E HN 0.321 nan 8.360 nan 0.000 0.449 274 M N 1.073 120.452 119.600 -0.369 0.000 2.433 274 M HA 0.363 4.845 4.480 0.004 0.000 0.290 274 M C -2.242 174.055 176.300 -0.006 0.000 1.173 274 M CA -0.617 54.566 55.300 -0.196 0.000 0.905 274 M CB 1.761 34.250 32.600 -0.185 0.000 1.692 274 M HN 0.603 nan 8.290 nan 0.000 0.462 275 W N 2.785 124.100 121.300 0.025 0.000 2.702 275 W HA 0.595 5.258 4.660 0.004 0.000 0.331 275 W C -0.974 175.584 176.519 0.066 0.000 1.049 275 W CA -0.484 56.911 57.345 0.084 0.000 1.230 275 W CB 1.676 31.223 29.460 0.145 0.000 1.408 275 W HN 0.610 nan 8.180 nan 0.000 0.492 276 E N 2.250 122.597 120.200 0.244 0.000 2.287 276 E HA 0.402 4.754 4.350 0.004 0.000 0.274 276 E C -1.912 174.741 176.600 0.088 0.000 0.896 276 E CA -0.390 56.096 56.400 0.144 0.000 0.788 276 E CB 2.764 32.521 29.700 0.095 0.000 1.244 276 E HN 0.134 nan 8.360 nan 0.000 0.408 277 V N 3.133 123.105 119.914 0.097 0.000 2.483 277 V HA 0.654 4.777 4.120 0.004 0.000 0.295 277 V C -0.547 175.616 176.094 0.116 0.000 1.035 277 V CA -0.041 62.310 62.300 0.085 0.000 0.896 277 V CB 1.743 33.613 31.823 0.079 0.000 0.986 277 V HN 0.771 nan 8.190 nan 0.000 0.447 278 S N 3.531 119.292 115.700 0.102 0.000 2.596 278 S HA 0.920 5.392 4.470 0.004 0.000 0.270 278 S C -0.578 174.024 174.600 0.003 0.000 1.155 278 S CA -0.223 58.009 58.200 0.053 0.000 0.827 278 S CB 1.931 65.138 63.200 0.010 0.000 1.130 278 S HN 1.215 nan 8.310 nan 0.000 0.467 279 G N -0.233 108.395 108.800 -0.287 0.000 2.619 279 G HA2 0.665 4.627 3.960 0.004 0.000 0.296 279 G HA3 0.665 4.627 3.960 0.004 0.000 0.296 279 G C -2.309 172.216 174.900 -0.624 0.000 1.334 279 G CA -0.817 44.001 45.100 -0.470 0.000 0.934 279 G HN 1.055 nan 8.290 nan 0.000 0.476 280 Y N 1.212 121.156 120.300 -0.593 0.000 2.386 280 Y HA 0.557 5.109 4.550 0.004 0.000 0.334 280 Y C -1.175 174.578 175.900 -0.245 0.000 1.002 280 Y CA -1.116 56.789 58.100 -0.325 0.000 1.068 280 Y CB 1.862 40.197 38.460 -0.208 0.000 1.203 280 Y HN 0.423 nan 8.280 nan 0.000 0.443 281 N N 5.756 124.172 118.700 -0.473 0.000 2.491 281 N HA 0.214 4.957 4.740 0.004 0.000 0.274 281 N C -0.841 174.447 175.510 -0.371 0.000 1.023 281 N CA -0.740 52.143 53.050 -0.278 0.000 0.902 281 N CB 1.798 40.264 38.487 -0.036 0.000 1.267 281 N HN 0.542 nan 8.380 nan 0.000 0.503 282 R N 2.772 123.140 120.500 -0.220 0.000 4.680 282 R HA 0.123 4.466 4.340 0.004 0.000 0.222 282 R C 0.967 177.291 176.300 0.041 0.000 1.803 282 R CA -0.228 55.847 56.100 -0.041 0.000 1.560 282 R CB -1.065 29.302 30.300 0.111 0.000 1.412 282 R HN 0.408 nan 8.270 nan 0.000 0.815 283 V N -0.032 119.903 119.914 0.035 0.000 2.311 283 V HA -0.297 3.825 4.120 0.004 0.000 0.256 283 V C 1.012 177.163 176.094 0.096 0.000 1.077 283 V CA 2.476 64.811 62.300 0.059 0.000 1.067 283 V CB -0.379 31.473 31.823 0.049 0.000 0.659 283 V HN 0.583 nan 8.190 nan 0.000 0.451 284 D N -3.173 117.330 120.400 0.171 0.000 2.552 284 D HA 0.326 4.969 4.640 0.004 0.000 0.239 284 D C -2.292 174.126 176.300 0.196 0.000 1.139 284 D CA -1.740 52.377 54.000 0.193 0.000 0.914 284 D CB 2.009 42.980 40.800 0.284 0.000 1.461 284 D HN -0.186 nan 8.370 nan 0.000 0.462 285 P HA -0.150 nan 4.420 nan 0.000 0.218 285 P C 0.385 177.750 177.300 0.108 0.000 1.146 285 P CA 1.468 64.615 63.100 0.078 0.000 0.820 285 P CB 0.151 31.880 31.700 0.048 0.000 0.778 286 Q N -4.017 115.902 119.800 0.199 0.000 2.217 286 Q HA 0.086 4.429 4.340 0.004 0.000 0.217 286 Q C -0.433 175.631 176.000 0.107 0.000 0.844 286 Q CA -0.046 55.835 55.803 0.130 0.000 0.957 286 Q CB 0.420 29.162 28.738 0.007 0.000 1.127 286 Q HN 0.283 nan 8.270 nan 0.000 0.503 287 W N 0.298 121.778 121.300 0.300 0.000 2.883 287 W HA 0.681 5.343 4.660 0.004 0.000 0.335 287 W C -0.781 175.813 176.519 0.126 0.000 1.083 287 W CA -0.699 56.775 57.345 0.215 0.000 1.233 287 W CB 1.498 31.032 29.460 0.124 0.000 1.412 287 W HN -0.184 nan 8.180 nan 0.000 0.490 288 A N 3.123 126.118 122.820 0.291 0.000 2.386 288 A HA 0.853 5.175 4.320 0.004 0.000 0.311 288 A C -1.831 175.710 177.584 -0.072 0.000 1.068 288 A CA -0.736 51.308 52.037 0.012 0.000 0.743 288 A CB 1.342 20.322 19.000 -0.034 0.000 1.258 288 A HN 0.581 nan 8.150 nan 0.000 0.429 289 I N 2.469 122.923 120.570 -0.192 0.000 2.474 289 I HA 0.531 4.704 4.170 0.004 0.000 0.294 289 I C -0.668 175.330 176.117 -0.198 0.000 1.005 289 I CA -0.137 61.055 61.300 -0.180 0.000 1.113 289 I CB 1.351 39.342 38.000 -0.015 0.000 1.289 289 I HN 0.762 nan 8.210 nan 0.000 0.436 290 H N 6.013 125.099 119.070 0.027 0.000 2.856 290 H HA 0.552 5.110 4.556 0.004 0.000 0.355 290 H C -1.906 173.429 175.328 0.013 0.000 1.079 290 H CA -0.721 55.263 56.048 -0.107 0.000 1.240 290 H CB 0.956 30.711 29.762 -0.010 0.000 1.701 290 H HN 0.547 nan 8.280 nan 0.000 0.527 291 Y N 0.586 120.981 120.300 0.159 0.000 2.597 291 Y HA 0.689 5.242 4.550 0.004 0.000 0.340 291 Y C -0.890 175.090 175.900 0.133 0.000 1.097 291 Y CA -1.035 57.139 58.100 0.123 0.000 1.037 291 Y CB 1.867 40.374 38.460 0.079 0.000 1.305 291 Y HN 0.899 nan 8.280 nan 0.000 0.463 292 S N 1.451 117.306 115.700 0.258 0.000 2.565 292 S HA 0.746 5.218 4.470 0.004 0.000 0.269 292 S C -2.384 172.340 174.600 0.207 0.000 1.153 292 S CA -0.736 57.581 58.200 0.194 0.000 0.835 292 S CB 2.092 65.362 63.200 0.118 0.000 1.122 292 S HN 1.113 nan 8.310 nan 0.000 0.462 293 L N 1.206 122.553 121.223 0.206 0.000 2.410 293 L HA 0.932 5.275 4.340 0.004 0.000 0.270 293 L C -0.760 176.252 176.870 0.237 0.000 0.983 293 L CA -0.391 54.596 54.840 0.245 0.000 0.822 293 L CB 1.577 43.799 42.059 0.271 0.000 1.285 293 L HN 1.288 nan 8.230 nan 0.000 0.409 294 A N 4.040 127.006 122.820 0.243 0.000 2.356 294 A HA 0.616 4.938 4.320 0.004 0.000 0.310 294 A C -2.048 175.640 177.584 0.172 0.000 1.075 294 A CA -0.412 51.737 52.037 0.186 0.000 0.746 294 A CB 0.862 19.917 19.000 0.092 0.000 1.221 294 A HN 0.663 nan 8.150 nan 0.000 0.443 295 Y N 1.784 122.083 120.300 -0.001 0.000 2.342 295 Y HA 0.561 5.114 4.550 0.004 0.000 0.338 295 Y C -0.078 175.761 175.900 -0.101 0.000 0.965 295 Y CA 0.097 58.088 58.100 -0.182 0.000 1.159 295 Y CB 1.670 40.048 38.460 -0.137 0.000 1.157 295 Y HN 0.570 nan 8.280 nan 0.000 0.486 296 T N 4.303 118.568 114.554 -0.483 0.000 2.786 296 T HA 0.196 4.548 4.350 0.004 0.000 0.283 296 T C -0.456 173.917 174.700 -0.545 0.000 0.992 296 T CA -0.823 61.033 62.100 -0.406 0.000 0.954 296 T CB 0.584 69.269 68.868 -0.305 0.000 0.934 296 T HN 0.624 nan 8.240 nan 0.000 0.440 297 S N 2.445 117.887 115.700 -0.430 0.000 4.139 297 S HA 0.086 4.558 4.470 0.004 0.000 0.215 297 S C 0.647 175.130 174.600 -0.194 0.000 1.390 297 S CA -0.888 57.146 58.200 -0.276 0.000 0.885 297 S CB -0.479 62.644 63.200 -0.128 0.000 1.560 297 S HN 0.810 nan 8.310 nan 0.000 0.449 298 W N 1.613 122.859 121.300 -0.090 0.000 2.747 298 W HA -0.029 4.633 4.660 0.004 0.000 0.244 298 W C 1.977 178.589 176.519 0.156 0.000 1.270 298 W CA 0.169 57.553 57.345 0.064 0.000 1.333 298 W CB -0.368 29.164 29.460 0.121 0.000 1.139 298 W HN 0.524 nan 8.180 nan 0.000 0.662 299 S N -0.169 115.672 115.700 0.236 0.000 2.399 299 S HA -0.248 4.225 4.470 0.004 0.000 0.231 299 S C 1.585 176.272 174.600 0.145 0.000 1.022 299 S CA 1.216 59.529 58.200 0.187 0.000 0.983 299 S CB -0.283 62.990 63.200 0.121 0.000 0.803 299 S HN 0.448 nan 8.310 nan 0.000 0.480 300 Q N -0.560 119.298 119.800 0.098 0.000 2.364 300 Q HA 0.006 4.349 4.340 0.004 0.000 0.209 300 Q C 0.118 176.202 176.000 0.140 0.000 0.977 300 Q CA 0.570 56.412 55.803 0.066 0.000 0.885 300 Q CB -0.072 28.657 28.738 -0.015 0.000 0.941 300 Q HN 0.475 nan 8.270 nan 0.000 0.464 301 F N 1.317 121.290 119.950 0.039 0.000 2.395 301 F HA 0.179 4.708 4.527 0.004 0.000 0.347 301 F C 0.704 176.444 175.800 -0.101 0.000 1.157 301 F CA -0.415 57.591 58.000 0.010 0.000 1.272 301 F CB 0.439 39.532 39.000 0.154 0.000 1.607 301 F HN -0.154 nan 8.300 nan 0.000 0.571 302 Q N 2.268 121.891 119.800 -0.296 0.000 2.212 302 Q HA 0.009 4.351 4.340 0.004 0.000 0.199 302 Q C 0.232 175.874 176.000 -0.597 0.000 0.950 302 Q CA 0.905 56.498 55.803 -0.349 0.000 0.863 302 Q CB 0.279 28.938 28.738 -0.131 0.000 0.944 302 Q HN 0.827 nan 8.270 nan 0.000 0.465 303 Q N -1.730 117.667 119.800 -0.670 0.000 2.832 303 Q HA 0.532 4.875 4.340 0.004 0.000 0.322 303 Q C -1.568 174.130 176.000 -0.503 0.000 0.842 303 Q CA -0.855 54.601 55.803 -0.578 0.000 0.780 303 Q CB 0.780 29.364 28.738 -0.257 0.000 1.411 303 Q HN -0.016 nan 8.270 nan 0.000 0.490 304 L N 1.213 122.287 121.223 -0.248 0.000 2.485 304 L HA 0.535 4.877 4.340 0.004 0.000 0.260 304 L C -1.558 175.329 176.870 0.028 0.000 0.998 304 L CA 0.032 54.840 54.840 -0.052 0.000 0.883 304 L CB 1.587 43.674 42.059 0.047 0.000 1.196 304 L HN 0.660 nan 8.230 nan 0.000 0.443 305 K N 3.138 123.554 120.400 0.028 0.000 2.413 305 K HA 0.867 5.190 4.320 0.004 0.000 0.257 305 K C -1.028 175.612 176.600 0.067 0.000 0.946 305 K CA -0.520 55.791 56.287 0.041 0.000 0.823 305 K CB 1.679 34.178 32.500 -0.002 0.000 1.109 305 K HN 0.569 nan 8.250 nan 0.000 0.427 306 A N 3.079 125.948 122.820 0.082 0.000 2.274 306 A HA 0.465 4.787 4.320 0.004 0.000 0.309 306 A C -0.604 176.979 177.584 -0.002 0.000 1.226 306 A CA -0.356 51.700 52.037 0.033 0.000 0.853 306 A CB 1.276 20.262 19.000 -0.022 0.000 1.146 306 A HN 0.656 nan 8.150 nan 0.000 0.518 307 T N 1.779 116.371 114.554 0.063 0.000 2.829 307 T HA 0.554 4.906 4.350 0.004 0.000 0.280 307 T C 0.532 175.327 174.700 0.157 0.000 0.999 307 T CA -0.154 61.987 62.100 0.068 0.000 0.983 307 T CB 1.125 70.027 68.868 0.056 0.000 0.968 307 T HN 0.964 nan 8.240 nan 0.000 0.446 308 S N 1.833 117.588 115.700 0.091 0.000 2.632 308 S HA 0.207 4.680 4.470 0.004 0.000 0.267 308 S C 1.704 176.389 174.600 0.141 0.000 1.276 308 S CA -0.368 57.921 58.200 0.148 0.000 0.998 308 S CB 0.647 63.898 63.200 0.083 0.000 0.953 308 S HN 0.757 nan 8.310 nan 0.000 0.547 309 T N 1.113 115.790 114.554 0.204 0.000 2.665 309 T HA -0.214 4.138 4.350 0.004 0.000 0.268 309 T C 2.097 176.786 174.700 -0.017 0.000 1.035 309 T CA 1.870 64.024 62.100 0.090 0.000 1.151 309 T CB -1.399 67.563 68.868 0.156 0.000 0.862 309 T HN 0.904 nan 8.240 nan 0.000 0.438 310 S N 1.286 116.999 115.700 0.022 0.000 2.419 310 S HA 0.151 4.623 4.470 0.004 0.000 0.235 310 S C 2.097 176.685 174.600 -0.021 0.000 1.019 310 S CA 1.068 59.270 58.200 0.003 0.000 0.982 310 S CB -0.838 62.374 63.200 0.020 0.000 0.789 310 S HN 1.170 nan 8.310 nan 0.000 0.490 311 G N 0.488 109.272 108.800 -0.027 0.000 2.211 311 G HA2 -0.143 3.819 3.960 0.004 0.000 0.201 311 G HA3 -0.143 3.819 3.960 0.004 0.000 0.201 311 G C -0.451 174.437 174.900 -0.019 0.000 0.997 311 G CA -0.055 45.021 45.100 -0.040 0.000 0.652 311 G HN 0.518 nan 8.290 nan 0.000 0.500 312 D N 1.021 121.417 120.400 -0.006 0.000 2.360 312 D HA 0.500 5.142 4.640 0.004 0.000 0.242 312 D C 0.515 176.803 176.300 -0.020 0.000 1.184 312 D CA 0.556 54.551 54.000 -0.008 0.000 0.930 312 D CB 0.655 41.457 40.800 0.003 0.000 1.161 312 D HN 0.017 nan 8.370 nan 0.000 0.447 313 T N 1.990 116.525 114.554 -0.031 0.000 2.728 313 T HA 0.143 4.496 4.350 0.004 0.000 0.296 313 T C 1.083 175.727 174.700 -0.092 0.000 0.940 313 T CA -0.566 61.502 62.100 -0.054 0.000 1.013 313 T CB 0.494 69.333 68.868 -0.049 0.000 0.912 313 T HN 0.106 nan 8.240 nan 0.000 0.484 314 L N 2.635 123.747 121.223 -0.186 0.000 2.354 314 L HA 0.451 4.794 4.340 0.004 0.000 0.212 314 L C 0.238 176.935 176.870 -0.289 0.000 1.091 314 L CA 0.929 55.538 54.840 -0.386 0.000 0.828 314 L CB -0.508 40.952 42.059 -0.997 0.000 0.973 314 L HN 0.601 nan 8.230 nan 0.000 0.461 315 F N -0.120 119.629 119.950 -0.336 0.000 2.635 315 F HA 0.514 5.044 4.527 0.004 0.000 0.314 315 F C -0.783 174.949 175.800 -0.113 0.000 1.119 315 F CA -0.587 57.305 58.000 -0.181 0.000 1.000 315 F CB 1.332 40.230 39.000 -0.170 0.000 1.278 315 F HN -0.118 nan 8.300 nan 0.000 0.446 316 Q N 5.085 124.467 119.800 -0.695 0.000 2.377 316 Q HA 0.447 4.790 4.340 0.004 0.000 0.279 316 Q C -2.049 173.642 176.000 -0.516 0.000 1.049 316 Q CA -1.009 54.548 55.803 -0.410 0.000 0.825 316 Q CB 2.241 30.858 28.738 -0.201 0.000 1.401 316 Q HN 0.584 nan 8.270 nan 0.000 0.404 317 K N 2.247 122.497 120.400 -0.251 0.000 2.615 317 K HA 0.198 4.520 4.320 0.004 0.000 0.249 317 K C -1.864 174.685 176.600 -0.085 0.000 0.977 317 K CA -0.563 55.631 56.287 -0.155 0.000 0.833 317 K CB 1.182 33.639 32.500 -0.072 0.000 1.208 317 K HN 0.855 nan 8.250 nan 0.000 0.443 318 H N 2.440 121.442 119.070 -0.114 0.000 2.732 318 H HA 0.161 4.719 4.556 0.004 0.000 0.351 318 H C 0.461 175.727 175.328 -0.104 0.000 1.090 318 H CA 0.748 56.731 56.048 -0.109 0.000 1.431 318 H CB 1.036 30.762 29.762 -0.059 0.000 1.447 318 H HN 0.581 nan 8.280 nan 0.000 0.582 319 E N 2.661 122.375 120.200 -0.809 0.000 2.406 319 E HA 0.137 4.489 4.350 0.004 0.000 0.204 319 E C 0.739 177.117 176.600 -0.370 0.000 0.820 319 E CA 0.658 56.730 56.400 -0.546 0.000 1.136 319 E CB 0.022 29.123 29.700 -0.999 0.000 1.129 319 E HN 0.931 nan 8.360 nan 0.000 0.530 320 G N 3.144 111.542 108.800 -0.671 0.000 2.334 320 G HA2 -0.278 3.685 3.960 0.004 0.000 0.279 320 G HA3 -0.278 3.685 3.960 0.004 0.000 0.279 320 G C -0.117 174.960 174.900 0.296 0.000 0.918 320 G CA 0.431 45.446 45.100 -0.141 0.000 1.314 320 G HN 0.131 nan 8.290 nan 0.000 0.463 321 F N 0.178 120.141 119.950 0.022 0.000 2.379 321 F HA 0.462 4.991 4.527 0.004 0.000 0.332 321 F C 1.171 177.050 175.800 0.133 0.000 1.096 321 F CA -0.953 57.113 58.000 0.109 0.000 1.105 321 F CB 1.412 40.566 39.000 0.257 0.000 1.189 321 F HN 0.310 nan 8.300 nan 0.000 0.515 322 K N 0.801 121.355 120.400 0.257 0.000 2.156 322 K HA 0.390 4.713 4.320 0.004 0.000 0.250 322 K C -1.406 175.293 176.600 0.164 0.000 0.955 322 K CA -1.124 55.273 56.287 0.184 0.000 0.855 322 K CB 1.333 33.908 32.500 0.124 0.000 1.101 322 K HN 0.298 nan 8.250 nan 0.000 0.434 323 D N 0.672 121.129 120.400 0.096 0.000 2.419 323 D HA 0.224 4.867 4.640 0.004 0.000 0.236 323 D C -0.407 175.824 176.300 -0.115 0.000 1.165 323 D CA 0.475 54.413 54.000 -0.103 0.000 0.882 323 D CB 0.889 41.516 40.800 -0.289 0.000 1.201 323 D HN 0.715 nan 8.370 nan 0.000 0.443 324 A N 1.140 123.825 122.820 -0.225 0.000 2.566 324 A HA 0.668 4.990 4.320 0.004 0.000 0.292 324 A C -1.601 175.890 177.584 -0.155 0.000 1.112 324 A CA -0.701 51.300 52.037 -0.060 0.000 0.707 324 A CB 1.028 20.040 19.000 0.019 0.000 1.302 324 A HN 0.433 nan 8.150 nan 0.000 0.409 325 Y N -0.100 120.217 120.300 0.027 0.000 2.549 325 Y HA 0.760 5.312 4.550 0.004 0.000 0.339 325 Y C 0.522 176.454 175.900 0.053 0.000 1.053 325 Y CA -0.514 57.641 58.100 0.092 0.000 1.105 325 Y CB 1.763 40.330 38.460 0.179 0.000 1.258 325 Y HN 0.723 nan 8.280 nan 0.000 0.478 326 R N 2.590 123.237 120.500 0.244 0.000 2.532 326 R HA 0.530 4.872 4.340 0.004 0.000 0.297 326 R C -2.113 174.285 176.300 0.163 0.000 0.984 326 R CA -0.575 55.590 56.100 0.110 0.000 0.884 326 R CB 1.284 31.582 30.300 -0.002 0.000 1.182 326 R HN 0.651 nan 8.270 nan 0.000 0.442 327 I N 2.754 123.422 120.570 0.163 0.000 2.474 327 I HA 0.620 4.793 4.170 0.004 0.000 0.294 327 I C -0.894 175.302 176.117 0.132 0.000 1.005 327 I CA -0.589 60.818 61.300 0.179 0.000 1.113 327 I CB 1.798 39.926 38.000 0.214 0.000 1.289 327 I HN 0.816 nan 8.210 nan 0.000 0.436 328 A N 7.636 130.535 122.820 0.132 0.000 2.459 328 A HA 0.739 5.061 4.320 0.004 0.000 0.296 328 A C -1.866 175.818 177.584 0.167 0.000 1.039 328 A CA -0.495 51.607 52.037 0.109 0.000 0.698 328 A CB 1.717 20.740 19.000 0.039 0.000 1.261 328 A HN 0.642 nan 8.150 nan 0.000 0.405 329 L N 1.951 123.264 121.223 0.151 0.000 2.408 329 L HA 0.887 5.229 4.340 0.004 0.000 0.268 329 L C 0.082 177.014 176.870 0.102 0.000 0.986 329 L CA -0.255 54.677 54.840 0.153 0.000 0.820 329 L CB 2.281 44.408 42.059 0.114 0.000 1.303 329 L HN 1.115 nan 8.230 nan 0.000 0.411 330 G N 0.614 109.425 108.800 0.019 0.000 2.608 330 G HA2 0.539 4.501 3.960 0.004 0.000 0.291 330 G HA3 0.539 4.501 3.960 0.004 0.000 0.291 330 G C -1.596 173.003 174.900 -0.501 0.000 1.425 330 G CA -0.156 44.903 45.100 -0.068 0.000 0.787 330 G HN 0.563 nan 8.290 nan 0.000 0.484 331 T N -1.644 112.741 114.554 -0.282 0.000 2.900 331 T HA 0.744 5.096 4.350 0.004 0.000 0.303 331 T C -0.987 173.765 174.700 0.086 0.000 1.142 331 T CA -0.323 61.631 62.100 -0.244 0.000 1.007 331 T CB 2.111 70.981 68.868 0.005 0.000 1.156 331 T HN 0.625 nan 8.240 nan 0.000 0.490 332 T N 3.546 118.184 114.554 0.139 0.000 2.824 332 T HA 0.488 4.840 4.350 0.004 0.000 0.282 332 T C -1.848 172.765 174.700 -0.144 0.000 0.993 332 T CA -0.392 61.717 62.100 0.014 0.000 0.967 332 T CB 0.889 69.688 68.868 -0.116 0.000 0.960 332 T HN 0.582 nan 8.240 nan 0.000 0.441 333 Y N 3.425 123.498 120.300 -0.378 0.000 2.478 333 Y HA 0.404 4.956 4.550 0.004 0.000 0.329 333 Y C -1.141 174.521 175.900 -0.395 0.000 0.967 333 Y CA -2.155 55.577 58.100 -0.614 0.000 1.255 333 Y CB 0.072 38.135 38.460 -0.661 0.000 1.103 333 Y HN 0.644 nan 8.280 nan 0.000 0.497 334 Y N 7.324 127.404 120.300 -0.366 0.000 2.570 334 Y HA 0.011 4.564 4.550 0.004 0.000 0.336 334 Y C 1.101 176.670 175.900 -0.552 0.000 1.284 334 Y CA -0.043 57.855 58.100 -0.336 0.000 1.761 334 Y CB -0.392 37.950 38.460 -0.196 0.000 1.724 334 Y HN 0.761 nan 8.280 nan 0.000 0.455 335 Y N 2.300 122.191 120.300 -0.682 0.000 2.006 335 Y HA -0.247 4.305 4.550 0.004 0.000 0.266 335 Y C 1.020 176.789 175.900 -0.219 0.000 1.133 335 Y CA 1.927 59.646 58.100 -0.635 0.000 1.098 335 Y CB 0.153 38.511 38.460 -0.170 0.000 0.969 335 Y HN 0.546 nan 8.280 nan 0.000 0.482 336 D N -2.620 117.672 120.400 -0.181 0.000 2.652 336 D HA 0.121 4.763 4.640 0.004 0.000 0.285 336 D C 0.100 176.344 176.300 -0.094 0.000 1.173 336 D CA -0.072 53.799 54.000 -0.214 0.000 0.981 336 D CB 0.381 41.081 40.800 -0.167 0.000 1.440 336 D HN 0.073 nan 8.370 nan 0.000 0.485 337 D N -0.655 119.678 120.400 -0.112 0.000 2.271 337 D HA -0.121 4.521 4.640 0.004 0.000 0.207 337 D C 1.153 177.317 176.300 -0.226 0.000 0.983 337 D CA 1.179 55.094 54.000 -0.142 0.000 0.878 337 D CB 0.097 40.825 40.800 -0.120 0.000 0.920 337 D HN 0.296 nan 8.370 nan 0.000 0.479 338 N N -1.191 117.368 118.700 -0.235 0.000 2.428 338 N HA 0.004 4.746 4.740 0.004 0.000 0.181 338 N C -0.038 175.021 175.510 -0.750 0.000 1.028 338 N CA 0.364 53.054 53.050 -0.600 0.000 0.877 338 N CB 0.254 38.417 38.487 -0.540 0.000 1.064 338 N HN 0.176 nan 8.380 nan 0.000 0.434 339 W N 1.369 122.549 121.300 -0.199 0.000 2.551 339 W HA 0.421 5.083 4.660 0.004 0.000 0.330 339 W C -0.354 175.922 176.519 -0.406 0.000 1.063 339 W CA -0.267 56.900 57.345 -0.296 0.000 1.222 339 W CB 1.364 30.786 29.460 -0.063 0.000 1.349 339 W HN -0.323 nan 8.180 nan 0.000 0.536 340 T N 2.652 116.914 114.554 -0.487 0.000 2.952 340 T HA 0.621 4.974 4.350 0.004 0.000 0.305 340 T C -1.325 172.912 174.700 -0.773 0.000 1.064 340 T CA -0.743 61.087 62.100 -0.450 0.000 1.008 340 T CB 1.021 69.734 68.868 -0.257 0.000 1.078 340 T HN 0.051 nan 8.240 nan 0.000 0.459 341 F N 1.657 121.588 119.950 -0.032 0.000 2.577 341 F HA 0.795 5.324 4.527 0.004 0.000 0.318 341 F C 0.366 176.167 175.800 0.002 0.000 1.065 341 F CA -1.159 56.859 58.000 0.030 0.000 0.929 341 F CB 2.050 41.104 39.000 0.090 0.000 1.237 341 F HN 0.519 nan 8.300 nan 0.000 0.468 342 R N -0.044 120.573 120.500 0.195 0.000 2.604 342 R HA 0.840 5.183 4.340 0.004 0.000 0.270 342 R C -1.825 174.559 176.300 0.139 0.000 1.052 342 R CA -0.757 55.427 56.100 0.139 0.000 0.902 342 R CB 2.008 32.346 30.300 0.063 0.000 1.233 342 R HN 0.596 nan 8.270 nan 0.000 0.455 343 T N 0.193 114.832 114.554 0.143 0.000 2.907 343 T HA 0.861 5.214 4.350 0.004 0.000 0.290 343 T C -0.782 173.985 174.700 0.113 0.000 1.066 343 T CA -0.551 61.620 62.100 0.118 0.000 1.012 343 T CB 2.018 70.954 68.868 0.113 0.000 1.184 343 T HN 0.847 nan 8.240 nan 0.000 0.522 344 G N 0.583 109.440 108.800 0.096 0.000 2.733 344 G HA2 0.607 4.569 3.960 0.004 0.000 0.297 344 G HA3 0.607 4.569 3.960 0.004 0.000 0.297 344 G C -1.974 172.980 174.900 0.090 0.000 1.452 344 G CA -0.507 44.649 45.100 0.093 0.000 0.940 344 G HN 0.815 nan 8.290 nan 0.000 0.547 345 I N 0.668 121.301 120.570 0.105 0.000 2.785 345 I HA 0.879 5.051 4.170 0.004 0.000 0.302 345 I C -0.440 175.754 176.117 0.129 0.000 1.069 345 I CA -1.060 60.318 61.300 0.129 0.000 1.045 345 I CB 2.154 40.292 38.000 0.230 0.000 1.236 345 I HN 1.025 nan 8.210 nan 0.000 0.429 346 A N 5.552 128.455 122.820 0.138 0.000 2.605 346 A HA 0.704 5.027 4.320 0.004 0.000 0.294 346 A C -2.210 175.560 177.584 0.309 0.000 1.062 346 A CA -0.379 51.736 52.037 0.131 0.000 0.682 346 A CB 1.382 20.301 19.000 -0.134 0.000 1.278 346 A HN 0.623 nan 8.150 nan 0.000 0.410 347 F N 2.251 122.274 119.950 0.123 0.000 2.562 347 F HA 0.600 5.129 4.527 0.004 0.000 0.319 347 F C -1.524 174.346 175.800 0.116 0.000 1.154 347 F CA -0.762 57.352 58.000 0.191 0.000 0.931 347 F CB 1.935 41.060 39.000 0.209 0.000 1.198 347 F HN 0.617 nan 8.300 nan 0.000 0.444 348 D N 3.537 123.636 120.400 -0.502 0.000 2.549 348 D HA 0.282 4.925 4.640 0.004 0.000 0.251 348 D C -1.407 174.559 176.300 -0.556 0.000 1.153 348 D CA -0.706 53.079 54.000 -0.359 0.000 0.861 348 D CB 1.357 42.058 40.800 -0.165 0.000 1.207 348 D HN 0.414 nan 8.370 nan 0.000 0.543 349 D N 0.409 120.576 120.400 -0.390 0.000 2.304 349 D HA 0.296 4.938 4.640 0.004 0.000 0.250 349 D C 0.321 176.512 176.300 -0.181 0.000 1.107 349 D CA -0.707 53.129 54.000 -0.273 0.000 0.885 349 D CB 1.047 41.855 40.800 0.012 0.000 1.192 349 D HN 0.228 nan 8.370 nan 0.000 0.436 350 S N 1.918 117.493 115.700 -0.208 0.000 2.552 350 S HA 0.097 4.569 4.470 0.004 0.000 0.289 350 S C -1.373 173.043 174.600 -0.307 0.000 1.304 350 S CA -1.054 56.974 58.200 -0.286 0.000 1.063 350 S CB 0.546 63.586 63.200 -0.267 0.000 0.848 350 S HN 0.472 nan 8.310 nan 0.000 0.499 351 P HA 0.138 nan 4.420 nan 0.000 0.255 351 P C -0.439 176.512 177.300 -0.581 0.000 1.248 351 P CA 0.016 62.853 63.100 -0.438 0.000 0.807 351 P CB -0.020 31.373 31.700 -0.512 0.000 1.150 352 V N 2.502 121.990 119.914 -0.709 0.000 2.406 352 V HA 0.271 4.394 4.120 0.004 0.000 0.272 352 V C -2.277 173.681 176.094 -0.226 0.000 1.043 352 V CA -2.019 59.903 62.300 -0.630 0.000 0.915 352 V CB 0.758 32.181 31.823 -0.667 0.000 0.988 352 V HN -0.026 nan 8.190 nan 0.000 0.466 353 P HA 0.230 nan 4.420 nan 0.000 0.276 353 P C 0.843 178.153 177.300 0.018 0.000 1.230 353 P CA -0.100 63.000 63.100 -0.000 0.000 0.776 353 P CB 1.169 32.904 31.700 0.058 0.000 0.888 354 A N 4.165 126.998 122.820 0.022 0.000 1.954 354 A HA -0.347 3.976 4.320 0.004 0.000 0.222 354 A C 1.862 179.483 177.584 0.061 0.000 1.199 354 A CA 2.406 54.465 52.037 0.038 0.000 0.657 354 A CB -1.410 17.616 19.000 0.043 0.000 0.823 354 A HN 0.737 nan 8.150 nan 0.000 0.463 355 Q N -0.756 119.086 119.800 0.070 0.000 2.291 355 Q HA -0.133 4.209 4.340 0.004 0.000 0.206 355 Q C 1.332 177.400 176.000 0.114 0.000 0.976 355 Q CA 1.708 57.562 55.803 0.086 0.000 0.875 355 Q CB -0.450 28.337 28.738 0.082 0.000 0.927 355 Q HN 0.863 nan 8.270 nan 0.000 0.450 356 N N -0.190 118.585 118.700 0.125 0.000 2.254 356 N HA 0.095 4.837 4.740 0.004 0.000 0.190 356 N C -0.487 175.114 175.510 0.153 0.000 1.107 356 N CA -0.438 52.715 53.050 0.171 0.000 0.869 356 N CB 0.460 39.080 38.487 0.221 0.000 0.983 356 N HN 0.050 nan 8.380 nan 0.000 0.487 357 R N 1.499 122.058 120.500 0.100 0.000 2.638 357 R HA 0.035 4.378 4.340 0.004 0.000 0.268 357 R C 0.047 176.407 176.300 0.101 0.000 1.006 357 R CA 0.566 56.713 56.100 0.078 0.000 1.088 357 R CB 0.326 30.656 30.300 0.049 0.000 0.950 357 R HN 0.142 nan 8.270 nan 0.000 0.419 358 S N 0.784 116.535 115.700 0.085 0.000 2.588 358 S HA 0.315 4.787 4.470 0.004 0.000 0.275 358 S C 0.813 175.409 174.600 -0.006 0.000 1.130 358 S CA -1.070 57.164 58.200 0.056 0.000 0.855 358 S CB 1.177 64.433 63.200 0.094 0.000 1.116 358 S HN 0.705 nan 8.310 nan 0.000 0.472 359 I N -0.842 119.655 120.570 -0.122 0.000 3.444 359 I HA 0.132 4.304 4.170 0.004 0.000 0.287 359 I C 1.522 177.685 176.117 0.076 0.000 1.302 359 I CA 0.366 61.590 61.300 -0.127 0.000 1.368 359 I CB -0.395 37.326 38.000 -0.465 0.000 1.048 359 I HN 0.481 nan 8.210 nan 0.000 0.487 360 S N 1.916 117.661 115.700 0.075 0.000 2.377 360 S HA 0.234 4.706 4.470 0.004 0.000 0.223 360 S C 1.143 175.808 174.600 0.108 0.000 1.030 360 S CA 0.670 58.949 58.200 0.131 0.000 0.970 360 S CB -0.164 63.108 63.200 0.120 0.000 0.830 360 S HN 0.497 nan 8.310 nan 0.000 0.473 361 I N 1.626 122.259 120.570 0.105 0.000 2.620 361 I HA 0.318 4.490 4.170 0.004 0.000 0.280 361 I C -2.962 173.174 176.117 0.031 0.000 1.143 361 I CA -2.307 59.047 61.300 0.090 0.000 1.163 361 I CB 0.958 39.059 38.000 0.169 0.000 1.461 361 I HN -0.188 nan 8.210 nan 0.000 0.530 362 P HA 0.089 nan 4.420 nan 0.000 0.252 362 P C -0.482 176.783 177.300 -0.058 0.000 1.694 362 P CA 0.336 63.419 63.100 -0.028 0.000 1.163 362 P CB -0.030 31.644 31.700 -0.043 0.000 1.934 363 D N 1.705 122.061 120.400 -0.074 0.000 2.332 363 D HA 0.441 5.084 4.640 0.004 0.000 0.252 363 D C -0.441 175.785 176.300 -0.124 0.000 1.050 363 D CA -0.157 53.769 54.000 -0.124 0.000 0.970 363 D CB 1.047 41.729 40.800 -0.196 0.000 1.141 363 D HN 0.153 nan 8.370 nan 0.000 0.485 364 Q N 1.111 120.830 119.800 -0.136 0.000 2.721 364 Q HA 0.219 4.561 4.340 0.004 0.000 0.282 364 Q C -1.558 174.376 176.000 -0.110 0.000 0.932 364 Q CA -0.837 54.905 55.803 -0.102 0.000 0.816 364 Q CB 0.195 28.898 28.738 -0.058 0.000 1.506 364 Q HN 0.275 nan 8.270 nan 0.000 0.399 365 D N 1.337 121.694 120.400 -0.072 0.000 2.548 365 D HA 0.135 4.778 4.640 0.004 0.000 0.231 365 D C -0.441 175.797 176.300 -0.103 0.000 1.142 365 D CA 0.743 54.667 54.000 -0.125 0.000 0.866 365 D CB 0.500 41.362 40.800 0.103 0.000 1.190 365 D HN 0.276 nan 8.370 nan 0.000 0.469 366 R N 0.967 121.305 120.500 -0.270 0.000 2.686 366 R HA 0.480 4.823 4.340 0.004 0.000 0.286 366 R C -0.887 175.526 176.300 0.188 0.000 0.969 366 R CA -0.949 55.129 56.100 -0.037 0.000 0.898 366 R CB 1.710 31.999 30.300 -0.017 0.000 1.183 366 R HN 0.325 nan 8.270 nan 0.000 0.456 367 F N 2.070 122.135 119.950 0.191 0.000 2.458 367 F HA 0.516 5.045 4.527 0.004 0.000 0.336 367 F C -1.480 174.449 175.800 0.215 0.000 1.114 367 F CA -1.204 56.995 58.000 0.333 0.000 0.987 367 F CB 0.889 40.063 39.000 0.289 0.000 1.130 367 F HN 0.437 nan 8.300 nan 0.000 0.458 368 W N 7.754 128.579 121.300 -0.792 0.000 2.587 368 W HA 0.628 5.291 4.660 0.004 0.000 0.324 368 W C -1.572 174.338 176.519 -1.015 0.000 1.040 368 W CA -0.912 55.993 57.345 -0.735 0.000 1.222 368 W CB 1.810 31.087 29.460 -0.304 0.000 1.381 368 W HN 0.437 nan 8.180 nan 0.000 0.483 369 L N 4.015 124.944 121.223 -0.490 0.000 2.410 369 L HA 0.830 5.173 4.340 0.004 0.000 0.270 369 L C -0.445 176.415 176.870 -0.017 0.000 0.983 369 L CA -0.617 54.099 54.840 -0.207 0.000 0.822 369 L CB 1.433 43.482 42.059 -0.016 0.000 1.285 369 L HN 0.384 nan 8.230 nan 0.000 0.409 370 S N 3.103 118.836 115.700 0.055 0.000 2.579 370 S HA 1.041 5.514 4.470 0.004 0.000 0.272 370 S C -0.939 173.713 174.600 0.087 0.000 1.141 370 S CA -0.276 57.971 58.200 0.077 0.000 0.843 370 S CB 1.592 64.844 63.200 0.087 0.000 1.122 370 S HN 1.318 nan 8.310 nan 0.000 0.468 371 A N 0.000 122.876 122.820 0.093 0.000 2.539 371 A HA 1.042 5.364 4.320 0.004 0.000 0.296 371 A C -0.108 177.526 177.584 0.083 0.000 1.073 371 A CA -0.418 51.681 52.037 0.103 0.000 0.700 371 A CB 1.447 20.524 19.000 0.127 0.000 1.296 371 A HN 1.990 nan 8.150 nan 0.000 0.405 372 G N -1.011 107.844 108.800 0.091 0.000 2.623 372 G HA2 0.725 4.688 3.960 0.004 0.000 0.290 372 G HA3 0.725 4.688 3.960 0.004 0.000 0.290 372 G C -0.984 173.971 174.900 0.091 0.000 1.437 372 G CA 0.306 45.437 45.100 0.052 0.000 0.798 372 G HN 1.432 nan 8.290 nan 0.000 0.488 373 T N -1.417 113.158 114.554 0.035 0.000 2.883 373 T HA 0.773 5.125 4.350 0.004 0.000 0.301 373 T C -1.274 173.350 174.700 -0.126 0.000 1.158 373 T CA -0.318 61.764 62.100 -0.031 0.000 1.007 373 T CB 2.129 71.091 68.868 0.157 0.000 1.186 373 T HN 0.671 nan 8.240 nan 0.000 0.499 374 T N 3.074 117.478 114.554 -0.250 0.000 3.011 374 T HA 0.421 4.773 4.350 0.004 0.000 0.303 374 T C -1.939 172.511 174.700 -0.417 0.000 0.997 374 T CA -0.373 61.566 62.100 -0.269 0.000 1.007 374 T CB 0.740 69.467 68.868 -0.236 0.000 1.017 374 T HN 0.550 nan 8.240 nan 0.000 0.443 375 Y N 3.031 122.959 120.300 -0.619 0.000 2.335 375 Y HA 0.635 5.187 4.550 0.004 0.000 0.339 375 Y C -0.216 175.201 175.900 -0.806 0.000 0.987 375 Y CA -0.915 56.605 58.100 -0.967 0.000 1.140 375 Y CB 0.733 38.500 38.460 -1.156 0.000 1.173 375 Y HN 0.752 nan 8.280 nan 0.000 0.486 376 A N 6.210 128.292 122.820 -1.229 0.000 2.260 376 A HA 0.399 4.721 4.320 0.004 0.000 0.314 376 A C -0.354 176.709 177.584 -0.868 0.000 1.257 376 A CA -0.547 51.026 52.037 -0.772 0.000 0.871 376 A CB -0.074 18.636 19.000 -0.484 0.000 1.166 376 A HN 0.931 nan 8.150 nan 0.000 0.522 377 F N 1.259 121.062 119.950 -0.245 0.000 2.367 377 F HA 0.007 4.537 4.527 0.004 0.000 0.298 377 F C 1.504 177.249 175.800 -0.090 0.000 1.094 377 F CA 1.423 59.373 58.000 -0.082 0.000 1.409 377 F CB 0.144 39.184 39.000 0.068 0.000 1.064 377 F HN 0.738 nan 8.300 nan 0.000 0.528 378 N N -2.657 116.083 118.700 0.066 0.000 2.058 378 N HA 0.006 4.749 4.740 0.004 0.000 0.221 378 N C 0.067 175.560 175.510 -0.029 0.000 1.418 378 N CA -0.253 52.808 53.050 0.017 0.000 0.826 378 N CB -0.378 38.148 38.487 0.064 0.000 1.175 378 N HN 0.012 nan 8.380 nan 0.000 0.563 379 K N -1.405 118.959 120.400 -0.060 0.000 3.548 379 K HA -0.157 4.165 4.320 0.004 0.000 0.296 379 K C -0.662 175.893 176.600 -0.074 0.000 1.324 379 K CA 1.520 57.761 56.287 -0.077 0.000 0.976 379 K CB -1.242 31.212 32.500 -0.077 0.000 1.294 379 K HN 0.315 nan 8.250 nan 0.000 0.464 380 D N -1.156 119.207 120.400 -0.061 0.000 2.399 380 D HA 0.221 4.863 4.640 0.004 0.000 0.269 380 D C -0.065 176.163 176.300 -0.120 0.000 1.105 380 D CA 0.741 54.640 54.000 -0.168 0.000 0.844 380 D CB 0.989 41.660 40.800 -0.216 0.000 1.372 380 D HN 0.310 nan 8.370 nan 0.000 0.517 381 A N 0.511 123.395 122.820 0.106 0.000 2.449 381 A HA 0.754 5.076 4.320 0.004 0.000 0.302 381 A C -0.549 177.241 177.584 0.343 0.000 1.048 381 A CA -0.408 51.815 52.037 0.311 0.000 0.708 381 A CB 1.720 20.953 19.000 0.389 0.000 1.274 381 A HN 0.025 nan 8.150 nan 0.000 0.410 382 S N -0.128 115.777 115.700 0.342 0.000 2.567 382 S HA 0.696 5.169 4.470 0.004 0.000 0.270 382 S C -1.541 173.143 174.600 0.140 0.000 1.152 382 S CA -0.391 57.893 58.200 0.140 0.000 0.835 382 S CB 1.120 64.292 63.200 -0.047 0.000 1.115 382 S HN 2.089 nan 8.310 nan 0.000 0.459 383 V N 1.209 121.091 119.914 -0.052 0.000 2.680 383 V HA 0.683 4.805 4.120 0.004 0.000 0.309 383 V C -1.794 174.155 176.094 -0.242 0.000 1.052 383 V CA -0.491 61.686 62.300 -0.206 0.000 0.908 383 V CB 1.867 33.539 31.823 -0.252 0.000 1.001 383 V HN 1.025 nan 8.190 nan 0.000 0.431 384 D N 4.587 124.822 120.400 -0.275 0.000 2.278 384 D HA 0.562 5.205 4.640 0.004 0.000 0.245 384 D C -0.897 175.250 176.300 -0.255 0.000 1.052 384 D CA 0.005 53.872 54.000 -0.221 0.000 0.834 384 D CB 2.161 42.853 40.800 -0.180 0.000 1.194 384 D HN 0.364 nan 8.370 nan 0.000 0.481 385 V N 1.431 121.225 119.914 -0.200 0.000 2.483 385 V HA 0.775 4.897 4.120 0.004 0.000 0.297 385 V C 0.400 176.383 176.094 -0.184 0.000 1.027 385 V CA -0.609 61.561 62.300 -0.216 0.000 0.855 385 V CB 1.947 33.737 31.823 -0.056 0.000 0.995 385 V HN 0.639 nan 8.190 nan 0.000 0.424 386 G N 2.559 111.181 108.800 -0.296 0.000 2.612 386 G HA2 0.713 4.676 3.960 0.004 0.000 0.298 386 G HA3 0.713 4.676 3.960 0.004 0.000 0.298 386 G C -1.894 172.929 174.900 -0.130 0.000 1.336 386 G CA -0.723 44.272 45.100 -0.175 0.000 0.953 386 G HN 0.699 nan 8.290 nan 0.000 0.482 387 V N 0.107 120.038 119.914 0.029 0.000 2.888 387 V HA 0.882 5.004 4.120 0.004 0.000 0.309 387 V C -0.861 175.318 176.094 0.142 0.000 1.114 387 V CA -0.499 61.898 62.300 0.161 0.000 0.940 387 V CB 2.258 34.258 31.823 0.295 0.000 1.021 387 V HN 1.024 nan 8.190 nan 0.000 0.426 388 S N 4.195 119.980 115.700 0.141 0.000 2.536 388 S HA 0.633 5.105 4.470 0.004 0.000 0.271 388 S C -1.958 172.543 174.600 -0.165 0.000 1.134 388 S CA -0.402 57.808 58.200 0.017 0.000 0.897 388 S CB 1.516 64.730 63.200 0.023 0.000 1.094 388 S HN 0.952 nan 8.310 nan 0.000 0.473 389 Y N 4.538 124.543 120.300 -0.492 0.000 2.341 389 Y HA 0.734 5.287 4.550 0.004 0.000 0.337 389 Y C -0.695 174.769 175.900 -0.727 0.000 1.014 389 Y CA -0.660 56.890 58.100 -0.916 0.000 1.111 389 Y CB 1.118 38.968 38.460 -1.015 0.000 1.194 389 Y HN 0.646 nan 8.280 nan 0.000 0.462 390 M N 6.241 124.986 119.600 -1.425 0.000 2.321 390 M HA 0.270 4.753 4.480 0.004 0.000 0.315 390 M C -1.803 173.849 176.300 -1.081 0.000 1.052 390 M CA -0.533 54.054 55.300 -1.188 0.000 0.936 390 M CB 1.696 33.658 32.600 -1.062 0.000 1.639 390 M HN 0.864 nan 8.290 nan 0.000 0.433 391 H N 0.931 119.577 119.070 -0.706 0.000 2.679 391 H HA 0.724 5.282 4.556 0.004 0.000 0.360 391 H C -0.683 174.580 175.328 -0.108 0.000 1.105 391 H CA -0.287 55.550 56.048 -0.352 0.000 1.196 391 H CB 1.835 31.537 29.762 -0.099 0.000 1.636 391 H HN 0.785 nan 8.280 nan 0.000 0.531 392 G N 2.457 111.070 108.800 -0.312 0.000 2.473 392 G HA2 0.339 4.302 3.960 0.004 0.000 0.321 392 G HA3 0.339 4.302 3.960 0.004 0.000 0.321 392 G C -1.005 173.908 174.900 0.023 0.000 1.200 392 G CA -0.760 44.282 45.100 -0.096 0.000 0.963 392 G HN 0.623 nan 8.290 nan 0.000 0.483 393 Q N 0.159 120.010 119.800 0.085 0.000 2.364 393 Q HA 0.363 4.705 4.340 0.004 0.000 0.267 393 Q C 0.485 176.518 176.000 0.055 0.000 0.999 393 Q CA 0.138 56.006 55.803 0.109 0.000 0.886 393 Q CB 0.955 29.763 28.738 0.117 0.000 1.243 393 Q HN 0.467 nan 8.270 nan 0.000 0.415 394 S N 2.825 118.568 115.700 0.073 0.000 2.537 394 S HA 0.672 5.145 4.470 0.004 0.000 0.275 394 S C -0.665 173.967 174.600 0.054 0.000 1.272 394 S CA -0.212 58.021 58.200 0.055 0.000 1.050 394 S CB 0.039 63.282 63.200 0.072 0.000 0.961 394 S HN 0.590 nan 8.310 nan 0.000 0.496 395 V N 2.181 122.123 119.914 0.048 0.000 3.158 395 V HA 0.815 4.938 4.120 0.004 0.000 0.311 395 V C -1.378 174.759 176.094 0.071 0.000 1.181 395 V CA -1.228 61.103 62.300 0.052 0.000 1.054 395 V CB 1.701 33.544 31.823 0.035 0.000 1.085 395 V HN 0.641 nan 8.190 nan 0.000 0.446 396 K N 1.469 121.915 120.400 0.077 0.000 2.164 396 K HA 0.795 5.117 4.320 0.004 0.000 0.258 396 K C -0.925 175.746 176.600 0.119 0.000 0.951 396 K CA -0.389 55.959 56.287 0.102 0.000 0.844 396 K CB 1.485 34.038 32.500 0.087 0.000 1.099 396 K HN 0.749 nan 8.250 nan 0.000 0.435 397 I N 2.252 122.929 120.570 0.179 0.000 2.465 397 I HA 0.345 4.517 4.170 0.004 0.000 0.291 397 I C -0.642 175.640 176.117 0.276 0.000 1.014 397 I CA -0.878 60.547 61.300 0.208 0.000 1.093 397 I CB 1.822 39.945 38.000 0.206 0.000 1.267 397 I HN 0.362 nan 8.210 nan 0.000 0.431 398 N N 5.674 124.502 118.700 0.212 0.000 2.626 398 N HA 0.284 5.026 4.740 0.004 0.000 0.242 398 N C -1.059 174.581 175.510 0.216 0.000 1.005 398 N CA -0.281 52.889 53.050 0.200 0.000 0.905 398 N CB 1.900 40.460 38.487 0.123 0.000 1.128 398 N HN 0.637 nan 8.380 nan 0.000 0.512 399 E N 0.819 121.211 120.200 0.321 0.000 2.199 399 E HA 0.516 4.868 4.350 0.004 0.000 0.265 399 E C 0.607 177.400 176.600 0.322 0.000 0.882 399 E CA -0.591 55.985 56.400 0.294 0.000 0.759 399 E CB 1.360 31.240 29.700 0.300 0.000 1.148 399 E HN 0.611 nan 8.360 nan 0.000 0.412 400 G N 5.293 114.213 108.800 0.200 0.000 2.574 400 G HA2 -0.280 3.683 3.960 0.004 0.000 0.286 400 G HA3 -0.280 3.683 3.960 0.004 0.000 0.286 400 G C -1.328 173.605 174.900 0.054 0.000 1.212 400 G CA 0.153 45.343 45.100 0.149 0.000 0.979 400 G HN 0.624 nan 8.290 nan 0.000 0.557 401 P HA 0.224 nan 4.420 nan 0.000 0.251 401 P C 0.059 177.173 177.300 -0.310 0.000 1.223 401 P CA 0.580 63.523 63.100 -0.262 0.000 0.796 401 P CB 0.169 31.610 31.700 -0.431 0.000 1.068 402 Y N 0.344 120.590 120.300 -0.090 0.000 2.334 402 Y HA 0.510 5.063 4.550 0.004 0.000 0.325 402 Y C 1.015 176.752 175.900 -0.271 0.000 1.308 402 Y CA -0.370 57.553 58.100 -0.295 0.000 1.389 402 Y CB 0.724 38.838 38.460 -0.577 0.000 1.328 402 Y HN -0.207 nan 8.280 nan 0.000 0.532 403 Q N 1.296 120.927 119.800 -0.282 0.000 2.269 403 Q HA 0.441 4.783 4.340 0.004 0.000 0.263 403 Q C -1.800 174.058 176.000 -0.237 0.000 0.983 403 Q CA -0.422 55.312 55.803 -0.115 0.000 0.777 403 Q CB 1.482 30.196 28.738 -0.039 0.000 1.273 403 Q HN 0.534 nan 8.270 nan 0.000 0.440 404 F N 0.162 120.178 119.950 0.110 0.000 2.712 404 F HA 0.636 5.165 4.527 0.004 0.000 0.367 404 F C -0.009 175.844 175.800 0.089 0.000 1.132 404 F CA -0.994 57.070 58.000 0.107 0.000 1.066 404 F CB 1.397 40.470 39.000 0.121 0.000 1.416 404 F HN 0.304 nan 8.300 nan 0.000 0.515 405 E N 0.094 120.488 120.200 0.323 0.000 2.311 405 E HA 0.502 4.854 4.350 0.004 0.000 0.281 405 E C -1.731 174.963 176.600 0.157 0.000 0.905 405 E CA -0.491 56.023 56.400 0.190 0.000 0.778 405 E CB 1.907 31.690 29.700 0.139 0.000 1.240 405 E HN 0.660 nan 8.360 nan 0.000 0.410 406 S N 2.554 118.316 115.700 0.104 0.000 2.568 406 S HA 0.787 5.259 4.470 0.004 0.000 0.293 406 S C -0.931 173.685 174.600 0.027 0.000 1.089 406 S CA -0.928 57.307 58.200 0.059 0.000 0.945 406 S CB 1.886 65.105 63.200 0.031 0.000 1.077 406 S HN 0.441 nan 8.310 nan 0.000 0.485 407 E N 0.320 120.520 120.200 0.000 0.000 2.340 407 E HA 0.805 5.157 4.350 0.004 0.000 0.273 407 E C -0.423 176.121 176.600 -0.093 0.000 0.891 407 E CA -1.120 55.261 56.400 -0.033 0.000 0.757 407 E CB 1.432 31.135 29.700 0.004 0.000 1.231 407 E HN 0.933 nan 8.360 nan 0.000 0.439 408 G N 0.833 109.525 108.800 -0.181 0.000 2.706 408 G HA2 0.636 4.599 3.960 0.004 0.000 0.297 408 G HA3 0.636 4.599 3.960 0.004 0.000 0.297 408 G C -1.522 173.139 174.900 -0.399 0.000 1.403 408 G CA -1.074 43.890 45.100 -0.228 0.000 0.954 408 G HN 0.679 nan 8.290 nan 0.000 0.500 409 K N -0.371 119.835 120.400 -0.323 0.000 2.532 409 K HA 0.891 5.213 4.320 0.004 0.000 0.265 409 K C -1.105 175.344 176.600 -0.252 0.000 0.948 409 K CA -0.987 55.072 56.287 -0.381 0.000 0.842 409 K CB 2.534 34.925 32.500 -0.180 0.000 1.392 409 K HN 1.296 nan 8.250 nan 0.000 0.436 410 A N 1.293 123.890 122.820 -0.372 0.000 2.604 410 A HA 0.673 4.995 4.320 0.004 0.000 0.295 410 A C -2.358 175.030 177.584 -0.327 0.000 1.067 410 A CA -0.897 50.997 52.037 -0.238 0.000 0.683 410 A CB 0.895 19.727 19.000 -0.281 0.000 1.281 410 A HN 0.658 nan 8.150 nan 0.000 0.407 411 W N 1.048 122.297 121.300 -0.085 0.000 2.702 411 W HA 0.690 5.352 4.660 0.004 0.000 0.331 411 W C -0.732 175.781 176.519 -0.010 0.000 1.049 411 W CA -0.433 56.917 57.345 0.008 0.000 1.230 411 W CB 1.888 31.420 29.460 0.120 0.000 1.408 411 W HN 0.435 nan 8.180 nan 0.000 0.492 412 L N 4.027 125.389 121.223 0.231 0.000 2.385 412 L HA 0.542 4.884 4.340 0.004 0.000 0.273 412 L C -1.065 175.994 176.870 0.316 0.000 0.990 412 L CA -0.932 54.017 54.840 0.183 0.000 0.821 412 L CB 1.294 43.365 42.059 0.021 0.000 1.279 412 L HN 0.379 nan 8.230 nan 0.000 0.412 413 F N 1.604 121.682 119.950 0.213 0.000 2.540 413 F HA 0.836 5.365 4.527 0.004 0.000 0.317 413 F C -0.113 175.739 175.800 0.087 0.000 1.104 413 F CA -0.374 57.730 58.000 0.172 0.000 0.913 413 F CB 2.289 41.411 39.000 0.203 0.000 1.170 413 F HN 0.429 nan 8.300 nan 0.000 0.450 414 G N 2.426 110.650 108.800 -0.959 0.000 2.706 414 G HA2 0.584 4.547 3.960 0.004 0.000 0.297 414 G HA3 0.584 4.547 3.960 0.004 0.000 0.297 414 G C -1.881 172.531 174.900 -0.814 0.000 1.403 414 G CA -0.829 43.864 45.100 -0.678 0.000 0.954 414 G HN 0.687 nan 8.290 nan 0.000 0.500 415 T N 1.608 115.880 114.554 -0.469 0.000 2.916 415 T HA 0.581 4.933 4.350 0.004 0.000 0.298 415 T C -0.714 173.870 174.700 -0.193 0.000 1.031 415 T CA -0.750 61.153 62.100 -0.329 0.000 0.993 415 T CB 1.750 70.536 68.868 -0.136 0.000 1.045 415 T HN 0.445 nan 8.240 nan 0.000 0.454 416 N N 1.181 119.729 118.700 -0.254 0.000 2.242 416 N HA 0.557 5.300 4.740 0.004 0.000 0.292 416 N C -1.767 173.610 175.510 -0.222 0.000 1.125 416 N CA -0.437 52.564 53.050 -0.081 0.000 0.783 416 N CB 2.156 40.628 38.487 -0.025 0.000 1.558 416 N HN 0.357 nan 8.380 nan 0.000 0.472 417 F N 0.978 120.992 119.950 0.105 0.000 2.482 417 F HA 0.439 4.969 4.527 0.004 0.000 0.331 417 F C 0.142 176.050 175.800 0.180 0.000 1.115 417 F CA -0.655 57.431 58.000 0.142 0.000 0.955 417 F CB 1.382 40.459 39.000 0.127 0.000 1.136 417 F HN 0.262 nan 8.300 nan 0.000 0.452 418 N N 1.671 120.571 118.700 0.332 0.000 2.319 418 N HA 0.582 5.324 4.740 0.004 0.000 0.305 418 N C -1.813 173.938 175.510 0.402 0.000 1.103 418 N CA -0.707 52.532 53.050 0.316 0.000 0.815 418 N CB 1.893 40.493 38.487 0.188 0.000 1.288 418 N HN 0.556 nan 8.380 nan 0.000 0.493 419 Y N 0.269 120.738 120.300 0.283 0.000 2.609 419 Y HA 0.752 5.305 4.550 0.004 0.000 0.336 419 Y C -1.600 174.540 175.900 0.399 0.000 1.129 419 Y CA -0.775 57.472 58.100 0.244 0.000 1.040 419 Y CB 1.383 39.911 38.460 0.113 0.000 1.310 419 Y HN 0.681 nan 8.280 nan 0.000 0.460 420 A N 2.331 124.765 122.820 -0.643 0.000 2.599 420 A HA 0.778 5.101 4.320 0.004 0.000 0.290 420 A C -2.205 175.165 177.584 -0.357 0.000 1.101 420 A CA -0.576 51.409 52.037 -0.087 0.000 0.674 420 A CB 0.811 19.805 19.000 -0.010 0.000 1.277 420 A HN 0.489 nan 8.150 nan 0.000 0.419 421 F N 0.000 119.917 119.950 -0.055 0.000 2.286 421 F HA 0.000 4.529 4.527 0.004 0.000 0.279 421 F CA 0.000 58.006 58.000 0.009 0.000 1.383 421 F CB 0.000 39.090 39.000 0.150 0.000 1.145 421 F HN 0.000 nan 8.300 nan 0.000 0.574