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 3btn_1_B DATA FIRST_RESID 8 DATA SEQUENCE ANYSVGLLDE GTNLGNVIDN YVYEHTLTGK NAFFVGDLGK IVKKHSQWQT DATA SEQUENCE VVAQIKPFYT VKCNSTPAVL EILAALGTGF ACSSKNEMAL VQELGVSPEN DATA SEQUENCE IIFTSPCKQV SQIKYAAKVG VNIMTCDNEI ELKKIARNHP NAKVLLHIAT DATA SEQUENCE EDXXXXXXXX MKFGTTLKNC RHLLECAKEL DVQIIGVKFH VSSACKEYQV DATA SEQUENCE YVHALSDARC VFDMAGEFGF TMNMLDIGGG FTGTEIQLEE VNHVISPLLD DATA SEQUENCE IYFPEGSGIQ IISEPGSYYV SSAFTLAVNI IAKKVXXXXX XXXXXXXXXX DATA SEQUENCE XXXAFVYYMN DGVYGSFASK LXXXXXTIPE VHKXXXXXXP LFTSSLWGPS DATA SEQUENCE CDELDQIVES CLLPELNVGD WLIFDNMGAD SFHEPSAFND FQRPAIYFMM DATA SEQUENCE SFSDWYEMQD AGITSDAMMK NFFFAPS 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.350 177.584 -0.389 0.000 1.274 8 A CA 0.000 51.929 52.037 -0.180 0.000 0.836 8 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 9 N N 0.487 118.976 118.700 -0.353 0.000 2.269 9 N HA 0.674 5.413 4.740 -0.002 0.000 0.304 9 N C -1.638 173.646 175.510 -0.376 0.000 1.072 9 N CA -0.087 52.752 53.050 -0.351 0.000 0.802 9 N CB 1.355 39.774 38.487 -0.113 0.000 1.348 9 N HN 0.583 nan 8.380 nan 0.000 0.484 10 Y N -0.596 119.681 120.300 -0.039 0.000 2.335 10 Y HA 0.379 4.928 4.550 -0.002 0.000 0.338 10 Y C 0.735 176.686 175.900 0.085 0.000 0.977 10 Y CA -1.008 57.070 58.100 -0.037 0.000 1.114 10 Y CB 1.627 39.831 38.460 -0.428 0.000 1.182 10 Y HN 0.307 nan 8.280 nan 0.000 0.463 11 S N 3.156 119.057 115.700 0.334 0.000 2.430 11 S HA 0.526 4.995 4.470 -0.002 0.000 0.289 11 S C -0.896 173.897 174.600 0.322 0.000 1.143 11 S CA -0.560 57.801 58.200 0.269 0.000 1.067 11 S CB 0.083 63.409 63.200 0.209 0.000 0.964 11 S HN 0.470 nan 8.310 nan 0.000 0.485 12 V N 5.410 125.448 119.914 0.207 0.000 2.334 12 V HA 0.522 4.641 4.120 -0.002 0.000 0.281 12 V C 1.051 177.302 176.094 0.263 0.000 1.016 12 V CA -0.701 61.761 62.300 0.269 0.000 0.832 12 V CB 1.062 32.996 31.823 0.186 0.000 0.999 12 V HN 0.984 nan 8.190 nan 0.000 0.439 13 G N 5.464 114.427 108.800 0.272 0.000 2.354 13 G HA2 0.464 4.422 3.960 -0.002 0.000 0.266 13 G HA3 0.464 4.422 3.960 -0.002 0.000 0.266 13 G C -0.362 174.665 174.900 0.211 0.000 1.242 13 G CA -0.385 44.842 45.100 0.211 0.000 0.923 13 G HN 0.637 nan 8.290 nan 0.000 0.476 14 L N 2.852 124.181 121.223 0.177 0.000 2.290 14 L HA 0.320 4.659 4.340 -0.002 0.000 0.284 14 L C 0.210 177.198 176.870 0.196 0.000 1.078 14 L CA -0.477 54.477 54.840 0.189 0.000 0.815 14 L CB 1.131 43.280 42.059 0.150 0.000 1.162 14 L HN 0.236 nan 8.230 nan 0.000 0.435 15 L N 3.186 124.528 121.223 0.197 0.000 2.264 15 L HA 0.255 4.594 4.340 -0.002 0.000 0.289 15 L C 0.090 177.059 176.870 0.165 0.000 1.044 15 L CA -0.928 54.003 54.840 0.150 0.000 0.807 15 L CB 1.396 43.531 42.059 0.126 0.000 1.192 15 L HN 0.625 nan 8.230 nan 0.000 0.425 16 D N 1.644 122.104 120.400 0.099 0.000 2.369 16 D HA -0.045 4.594 4.640 -0.002 0.000 0.241 16 D C 0.901 177.227 176.300 0.044 0.000 1.271 16 D CA -0.309 53.718 54.000 0.044 0.000 0.942 16 D CB 0.874 41.657 40.800 -0.029 0.000 1.129 16 D HN 0.432 nan 8.370 nan 0.000 0.476 17 E N 0.484 120.693 120.200 0.015 0.000 2.065 17 E HA -0.215 4.134 4.350 -0.002 0.000 0.201 17 E C 2.059 178.666 176.600 0.012 0.000 1.016 17 E CA 1.793 58.202 56.400 0.015 0.000 0.818 17 E CB -0.723 28.972 29.700 -0.008 0.000 0.749 17 E HN 0.757 nan 8.360 nan 0.000 0.453 18 G N 0.369 109.169 108.800 -0.001 0.000 2.418 18 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 18 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 18 G C 1.098 176.003 174.900 0.008 0.000 1.158 18 G CA 1.110 46.210 45.100 -0.001 0.000 0.771 18 G HN 0.299 nan 8.290 nan 0.000 0.545 19 T N 0.902 115.465 114.554 0.014 0.000 2.851 19 T HA 0.403 4.752 4.350 -0.002 0.000 0.298 19 T C 0.185 174.909 174.700 0.040 0.000 0.977 19 T CA -0.404 61.709 62.100 0.020 0.000 1.126 19 T CB 0.170 69.046 68.868 0.013 0.000 0.916 19 T HN 0.599 nan 8.240 nan 0.000 0.529 20 N N 3.893 122.617 118.700 0.039 0.000 2.577 20 N HA 0.326 5.065 4.740 -0.002 0.000 0.285 20 N C 0.961 176.511 175.510 0.067 0.000 1.309 20 N CA -1.071 52.012 53.050 0.054 0.000 0.798 20 N CB 0.945 39.460 38.487 0.046 0.000 1.463 20 N HN 0.408 nan 8.380 nan 0.000 0.518 21 L N 1.230 122.503 121.223 0.082 0.000 1.997 21 L HA -0.054 4.285 4.340 -0.002 0.000 0.216 21 L C 2.278 179.214 176.870 0.110 0.000 1.074 21 L CA 2.567 57.472 54.840 0.107 0.000 0.763 21 L CB -1.327 40.797 42.059 0.108 0.000 0.890 21 L HN 0.928 nan 8.230 nan 0.000 0.434 22 G N -0.453 108.400 108.800 0.089 0.000 2.513 22 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.219 22 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.219 22 G C 1.462 176.409 174.900 0.078 0.000 1.160 22 G CA 1.112 46.263 45.100 0.086 0.000 0.767 22 G HN 0.555 nan 8.290 nan 0.000 0.571 23 N N 0.292 119.020 118.700 0.047 0.000 2.188 23 N HA -0.083 4.656 4.740 -0.002 0.000 0.184 23 N C 2.327 177.838 175.510 0.002 0.000 1.018 23 N CA 1.194 54.253 53.050 0.016 0.000 0.858 23 N CB -0.345 38.139 38.487 -0.005 0.000 0.989 23 N HN 0.250 nan 8.380 nan 0.000 0.426 24 V N 2.004 121.939 119.914 0.035 0.000 2.307 24 V HA -0.155 3.964 4.120 -0.002 0.000 0.245 24 V C 2.355 178.492 176.094 0.072 0.000 1.045 24 V CA 1.098 63.411 62.300 0.021 0.000 1.024 24 V CB -0.404 31.502 31.823 0.138 0.000 0.651 24 V HN 0.163 nan 8.190 nan 0.000 0.449 25 I N 0.295 120.973 120.570 0.180 0.000 2.151 25 I HA -0.287 3.882 4.170 -0.002 0.000 0.243 25 I C 2.336 178.524 176.117 0.117 0.000 1.080 25 I CA 1.805 63.254 61.300 0.249 0.000 1.339 25 I CB -0.578 37.564 38.000 0.236 0.000 1.039 25 I HN 0.339 nan 8.210 nan 0.000 0.409 26 D N 0.520 120.996 120.400 0.126 0.000 2.104 26 D HA -0.226 4.413 4.640 -0.002 0.000 0.194 26 D C 1.847 178.137 176.300 -0.017 0.000 0.994 26 D CA 1.629 55.695 54.000 0.110 0.000 0.830 26 D CB -0.621 40.235 40.800 0.093 0.000 0.959 26 D HN 0.354 nan 8.370 nan 0.000 0.452 27 N N -0.172 118.461 118.700 -0.111 0.000 2.069 27 N HA -0.200 4.538 4.740 -0.002 0.000 0.191 27 N C 1.780 177.103 175.510 -0.312 0.000 1.031 27 N CA 1.292 54.209 53.050 -0.222 0.000 0.852 27 N CB -0.355 37.883 38.487 -0.415 0.000 1.018 27 N HN 0.254 nan 8.380 nan 0.000 0.423 28 Y N -0.721 119.351 120.300 -0.381 0.000 2.395 28 Y HA 0.005 4.554 4.550 -0.002 0.000 0.293 28 Y C 2.283 177.758 175.900 -0.710 0.000 1.123 28 Y CA 0.319 57.949 58.100 -0.783 0.000 1.227 28 Y CB -0.044 37.471 38.460 -1.575 0.000 1.012 28 Y HN -0.055 nan 8.280 nan 0.000 0.552 29 V N -0.151 119.546 119.914 -0.362 0.000 2.255 29 V HA -0.370 3.748 4.120 -0.002 0.000 0.247 29 V C 2.104 178.037 176.094 -0.268 0.000 1.051 29 V CA 2.272 64.189 62.300 -0.638 0.000 1.018 29 V CB -0.885 30.356 31.823 -0.971 0.000 0.641 29 V HN 0.523 nan 8.190 nan 0.000 0.445 30 Y N 1.247 121.430 120.300 -0.194 0.000 2.040 30 Y HA -0.337 4.212 4.550 -0.002 0.000 0.275 30 Y C 2.687 178.580 175.900 -0.013 0.000 1.171 30 Y CA 2.510 60.568 58.100 -0.070 0.000 1.123 30 Y CB -0.619 37.793 38.460 -0.081 0.000 0.963 30 Y HN 0.385 nan 8.280 nan 0.000 0.493 31 E N -1.122 118.840 120.200 -0.396 0.000 2.097 31 E HA -0.316 4.033 4.350 -0.002 0.000 0.196 31 E C 1.835 178.374 176.600 -0.103 0.000 1.000 31 E CA 1.920 58.109 56.400 -0.351 0.000 0.804 31 E CB -0.320 29.326 29.700 -0.090 0.000 0.740 31 E HN 0.692 nan 8.360 nan 0.000 0.454 32 H N -0.902 118.100 119.070 -0.113 0.000 2.512 32 H HA 0.056 4.611 4.556 -0.002 0.000 0.279 32 H C 1.974 177.429 175.328 0.212 0.000 0.999 32 H CA 1.426 57.550 56.048 0.127 0.000 1.283 32 H CB -0.105 29.867 29.762 0.350 0.000 1.421 32 H HN 0.079 nan 8.280 nan 0.000 0.554 33 T N 0.221 114.925 114.554 0.250 0.000 2.777 33 T HA -0.078 4.271 4.350 -0.002 0.000 0.266 33 T C 1.512 176.295 174.700 0.137 0.000 1.040 33 T CA 0.769 63.047 62.100 0.297 0.000 1.141 33 T CB -0.196 68.834 68.868 0.270 0.000 0.868 33 T HN 0.074 nan 8.240 nan 0.000 0.444 34 L N 0.756 121.990 121.223 0.018 0.000 2.612 34 L HA 0.326 4.665 4.340 -0.002 0.000 0.230 34 L C 0.979 177.843 176.870 -0.009 0.000 1.140 34 L CA 0.665 55.505 54.840 -0.000 0.000 0.896 34 L CB -0.431 41.607 42.059 -0.035 0.000 1.065 34 L HN 0.138 nan 8.230 nan 0.000 0.447 35 T N -2.833 111.718 114.554 -0.006 0.000 2.678 35 T HA 0.395 4.744 4.350 -0.002 0.000 0.260 35 T C 1.132 175.830 174.700 -0.003 0.000 0.932 35 T CA -0.014 62.065 62.100 -0.036 0.000 1.043 35 T CB 1.173 69.982 68.868 -0.098 0.000 1.413 35 T HN 0.085 nan 8.240 nan 0.000 0.568 36 G N 0.265 109.051 108.800 -0.023 0.000 2.740 36 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.208 36 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.208 36 G C 0.548 175.487 174.900 0.065 0.000 1.148 36 G CA 0.659 45.769 45.100 0.016 0.000 0.795 36 G HN 0.820 nan 8.290 nan 0.000 0.526 37 K N -1.045 119.449 120.400 0.157 0.000 2.975 37 K HA -0.254 4.065 4.320 -0.002 0.000 0.257 37 K C 0.510 177.274 176.600 0.274 0.000 1.005 37 K CA 0.481 56.937 56.287 0.283 0.000 0.738 37 K CB -1.226 31.296 32.500 0.036 0.000 1.236 37 K HN 0.569 nan 8.250 nan 0.000 0.483 38 N N 0.599 119.514 118.700 0.358 0.000 2.441 38 N HA 0.196 4.935 4.740 -0.002 0.000 0.251 38 N C 0.004 175.868 175.510 0.590 0.000 1.242 38 N CA 0.642 53.902 53.050 0.349 0.000 0.898 38 N CB 0.640 39.272 38.487 0.241 0.000 1.100 38 N HN 0.282 nan 8.380 nan 0.000 0.443 39 A N 2.133 125.127 122.820 0.289 0.000 2.507 39 A HA 0.388 4.707 4.320 -0.002 0.000 0.235 39 A C -0.416 177.307 177.584 0.231 0.000 1.070 39 A CA 0.274 52.420 52.037 0.181 0.000 0.768 39 A CB -0.563 18.412 19.000 -0.042 0.000 1.011 39 A HN 0.722 nan 8.150 nan 0.000 0.502 40 F N -1.622 118.317 119.950 -0.017 0.000 2.645 40 F HA 0.772 5.298 4.527 -0.002 0.000 0.310 40 F C -1.279 174.396 175.800 -0.208 0.000 1.102 40 F CA -1.632 56.294 58.000 -0.124 0.000 0.952 40 F CB 1.045 39.985 39.000 -0.100 0.000 1.326 40 F HN 0.374 nan 8.300 nan 0.000 0.456 41 F N 1.369 121.367 119.950 0.079 0.000 2.425 41 F HA 0.732 5.257 4.527 -0.002 0.000 0.331 41 F C -0.277 175.705 175.800 0.304 0.000 1.085 41 F CA -1.130 56.952 58.000 0.137 0.000 1.028 41 F CB 2.118 41.199 39.000 0.135 0.000 1.177 41 F HN 0.346 nan 8.300 nan 0.000 0.487 42 V N 1.675 121.928 119.914 0.566 0.000 2.495 42 V HA 0.686 4.805 4.120 -0.002 0.000 0.298 42 V C -0.028 176.262 176.094 0.327 0.000 1.031 42 V CA -0.761 61.793 62.300 0.424 0.000 0.871 42 V CB 1.641 33.701 31.823 0.395 0.000 0.988 42 V HN 0.872 nan 8.190 nan 0.000 0.432 43 G N 1.811 110.718 108.800 0.178 0.000 2.502 43 G HA2 0.451 4.410 3.960 -0.002 0.000 0.311 43 G HA3 0.451 4.410 3.960 -0.002 0.000 0.311 43 G C -0.925 173.930 174.900 -0.075 0.000 1.270 43 G CA -0.294 44.660 45.100 -0.244 0.000 0.948 43 G HN 0.608 nan 8.290 nan 0.000 0.487 44 D N 3.168 123.444 120.400 -0.206 0.000 2.422 44 D HA 0.113 4.752 4.640 -0.002 0.000 0.227 44 D C 1.506 177.757 176.300 -0.082 0.000 1.190 44 D CA -0.408 53.565 54.000 -0.045 0.000 0.905 44 D CB 0.866 41.656 40.800 -0.016 0.000 1.034 44 D HN 0.224 nan 8.370 nan 0.000 0.507 45 L N 2.550 123.779 121.223 0.009 0.000 2.275 45 L HA 0.031 4.370 4.340 -0.002 0.000 0.215 45 L C 2.315 179.174 176.870 -0.018 0.000 1.119 45 L CA 0.839 55.662 54.840 -0.028 0.000 0.790 45 L CB 0.048 42.108 42.059 0.002 0.000 0.919 45 L HN 0.439 nan 8.230 nan 0.000 0.443 46 G N -0.216 108.598 108.800 0.023 0.000 2.511 46 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.217 46 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.217 46 G C 1.655 176.562 174.900 0.012 0.000 1.133 46 G CA 0.309 45.422 45.100 0.021 0.000 0.792 46 G HN 0.243 nan 8.290 nan 0.000 0.539 47 K N 0.208 120.609 120.400 0.001 0.000 2.097 47 K HA 0.102 4.420 4.320 -0.002 0.000 0.205 47 K C 2.310 178.918 176.600 0.014 0.000 1.050 47 K CA 0.662 56.950 56.287 0.001 0.000 0.938 47 K CB -0.230 32.260 32.500 -0.016 0.000 0.718 47 K HN 0.341 nan 8.250 nan 0.000 0.442 48 I N 0.191 120.765 120.570 0.008 0.000 2.179 48 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 48 I C 2.022 178.205 176.117 0.110 0.000 1.088 48 I CA 0.999 62.337 61.300 0.064 0.000 1.357 48 I CB -0.278 37.707 38.000 -0.024 0.000 1.051 48 I HN -0.027 nan 8.210 nan 0.000 0.409 49 V N 0.973 120.908 119.914 0.035 0.000 2.407 49 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 49 V C 2.377 178.540 176.094 0.115 0.000 1.055 49 V CA 1.817 64.149 62.300 0.053 0.000 1.049 49 V CB -0.745 31.065 31.823 -0.021 0.000 0.662 49 V HN 0.397 nan 8.190 nan 0.000 0.455 50 K N -0.285 120.161 120.400 0.076 0.000 2.148 50 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 50 K C 2.247 178.903 176.600 0.094 0.000 1.050 50 K CA 0.838 57.167 56.287 0.070 0.000 0.942 50 K CB -0.146 32.376 32.500 0.037 0.000 0.724 50 K HN 0.276 nan 8.250 nan 0.000 0.446 51 K N 0.220 120.679 120.400 0.100 0.000 2.097 51 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 51 K C 2.010 178.799 176.600 0.315 0.000 1.049 51 K CA 1.498 57.811 56.287 0.044 0.000 0.933 51 K CB -0.373 32.032 32.500 -0.158 0.000 0.717 51 K HN 0.293 nan 8.250 nan 0.000 0.442 52 H N 0.672 119.945 119.070 0.339 0.000 2.395 52 H HA 0.075 4.630 4.556 -0.002 0.000 0.299 52 H C 1.924 177.409 175.328 0.261 0.000 1.070 52 H CA 1.775 58.067 56.048 0.407 0.000 1.356 52 H CB 0.171 30.110 29.762 0.295 0.000 1.401 52 H HN 0.005 nan 8.280 nan 0.000 0.524 53 S N 0.138 115.930 115.700 0.153 0.000 2.356 53 S HA -0.256 4.213 4.470 -0.002 0.000 0.223 53 S C 2.075 176.696 174.600 0.036 0.000 1.032 53 S CA 1.369 59.599 58.200 0.050 0.000 1.005 53 S CB -0.349 62.884 63.200 0.055 0.000 0.867 53 S HN 0.616 nan 8.310 nan 0.000 0.449 54 Q N -0.007 119.842 119.800 0.083 0.000 2.133 54 Q HA -0.235 4.104 4.340 -0.002 0.000 0.208 54 Q C 2.018 178.066 176.000 0.079 0.000 0.991 54 Q CA 1.801 57.653 55.803 0.082 0.000 0.867 54 Q CB -0.313 28.490 28.738 0.109 0.000 0.911 54 Q HN 0.773 nan 8.270 nan 0.000 0.417 55 W N 1.081 122.358 121.300 -0.037 0.000 2.354 55 W HA -0.203 4.456 4.660 -0.002 0.000 0.315 55 W C 1.757 178.151 176.519 -0.207 0.000 1.206 55 W CA 1.803 59.047 57.345 -0.169 0.000 1.290 55 W CB -0.285 29.021 29.460 -0.257 0.000 1.152 55 W HN 0.346 nan 8.180 nan 0.000 0.489 56 Q N -0.529 119.249 119.800 -0.037 0.000 2.170 56 Q HA -0.197 4.142 4.340 -0.002 0.000 0.203 56 Q C 2.255 178.181 176.000 -0.124 0.000 0.976 56 Q CA 2.684 58.431 55.803 -0.093 0.000 0.858 56 Q CB -0.409 28.265 28.738 -0.107 0.000 0.907 56 Q HN 0.364 nan 8.270 nan 0.000 0.433 57 T N -2.541 111.948 114.554 -0.107 0.000 2.857 57 T HA -0.036 4.313 4.350 -0.002 0.000 0.266 57 T C 1.930 176.542 174.700 -0.148 0.000 1.048 57 T CA 1.029 63.069 62.100 -0.100 0.000 1.139 57 T CB -0.341 68.489 68.868 -0.063 0.000 0.874 57 T HN 0.034 nan 8.240 nan 0.000 0.455 58 V N 1.698 121.483 119.914 -0.216 0.000 2.407 58 V HA 0.115 4.233 4.120 -0.002 0.000 0.245 58 V C 1.699 177.583 176.094 -0.351 0.000 1.041 58 V CA 1.210 63.352 62.300 -0.263 0.000 1.040 58 V CB 0.061 31.719 31.823 -0.276 0.000 0.671 58 V HN 0.692 nan 8.190 nan 0.000 0.455 59 V N -2.968 116.637 119.914 -0.514 0.000 2.575 59 V HA 0.697 4.816 4.120 -0.002 0.000 0.281 59 V C 1.167 177.038 176.094 -0.373 0.000 1.087 59 V CA -0.127 61.852 62.300 -0.536 0.000 1.193 59 V CB -0.043 31.257 31.823 -0.872 0.000 1.426 59 V HN 0.154 nan 8.190 nan 0.000 0.623 60 A N 1.676 124.368 122.820 -0.212 0.000 1.997 60 A HA -0.256 4.062 4.320 -0.002 0.000 0.221 60 A C 1.959 179.524 177.584 -0.033 0.000 1.172 60 A CA 2.745 54.724 52.037 -0.096 0.000 0.645 60 A CB -0.250 18.708 19.000 -0.070 0.000 0.813 60 A HN 0.846 nan 8.150 nan 0.000 0.454 61 Q N -0.588 119.185 119.800 -0.044 0.000 2.432 61 Q HA 0.335 4.673 4.340 -0.002 0.000 0.205 61 Q C 0.183 176.211 176.000 0.046 0.000 0.945 61 Q CA 0.483 56.288 55.803 0.004 0.000 0.924 61 Q CB -0.278 28.456 28.738 -0.006 0.000 1.016 61 Q HN 0.667 nan 8.270 nan 0.000 0.503 62 I N 1.693 122.304 120.570 0.069 0.000 2.307 62 I HA 0.180 4.349 4.170 -0.002 0.000 0.289 62 I C -0.168 176.144 176.117 0.325 0.000 1.021 62 I CA -0.865 60.534 61.300 0.166 0.000 1.224 62 I CB 1.174 39.262 38.000 0.147 0.000 1.376 62 I HN -0.020 nan 8.210 nan 0.000 0.470 63 K N 9.216 129.752 120.400 0.227 0.000 2.349 63 K HA 0.318 4.637 4.320 -0.002 0.000 0.289 63 K C -2.414 174.289 176.600 0.172 0.000 1.064 63 K CA -1.461 54.943 56.287 0.194 0.000 0.947 63 K CB 0.785 33.405 32.500 0.200 0.000 1.007 63 K HN 0.179 nan 8.250 nan 0.000 0.478 64 P HA 0.112 nan 4.420 nan 0.000 0.279 64 P C -1.112 176.106 177.300 -0.136 0.000 1.239 64 P CA -0.142 62.818 63.100 -0.233 0.000 0.789 64 P CB 0.393 31.715 31.700 -0.630 0.000 0.933 65 F N 2.523 122.338 119.950 -0.224 0.000 2.366 65 F HA 0.254 4.780 4.527 -0.002 0.000 0.366 65 F C 0.419 176.111 175.800 -0.180 0.000 1.096 65 F CA -0.848 57.019 58.000 -0.222 0.000 1.060 65 F CB 0.414 39.333 39.000 -0.134 0.000 1.282 65 F HN 0.258 nan 8.300 nan 0.000 0.450 66 Y N 2.636 122.724 120.300 -0.354 0.000 2.620 66 Y HA 0.096 4.645 4.550 -0.002 0.000 0.330 66 Y C 0.731 176.651 175.900 0.034 0.000 1.186 66 Y CA 0.004 58.001 58.100 -0.172 0.000 1.467 66 Y CB 0.529 38.769 38.460 -0.367 0.000 1.262 66 Y HN 0.481 nan 8.280 nan 0.000 0.550 67 T N 7.696 121.889 114.554 -0.602 0.000 2.978 67 T HA 0.093 4.441 4.350 -0.002 0.000 0.278 67 T C 1.520 175.764 174.700 -0.761 0.000 0.945 67 T CA -0.159 61.667 62.100 -0.456 0.000 1.070 67 T CB -0.260 68.456 68.868 -0.254 0.000 0.948 67 T HN 0.705 nan 8.240 nan 0.000 0.617 68 V N 3.886 123.582 119.914 -0.363 0.000 2.317 68 V HA -0.266 3.853 4.120 -0.002 0.000 0.251 68 V C 2.629 178.679 176.094 -0.074 0.000 1.065 68 V CA 1.808 64.050 62.300 -0.096 0.000 1.049 68 V CB -0.484 31.405 31.823 0.110 0.000 0.651 68 V HN 0.785 nan 8.190 nan 0.000 0.450 69 K N -0.797 119.563 120.400 -0.067 0.000 2.228 69 K HA -0.261 4.058 4.320 -0.002 0.000 0.205 69 K C 2.108 178.695 176.600 -0.022 0.000 1.045 69 K CA 2.053 58.329 56.287 -0.018 0.000 0.931 69 K CB -0.397 32.103 32.500 0.000 0.000 0.727 69 K HN 0.609 nan 8.250 nan 0.000 0.458 70 C N 0.304 119.555 119.300 -0.082 0.000 2.440 70 C HA 0.003 4.462 4.460 -0.002 0.000 0.278 70 C C 0.945 175.925 174.990 -0.017 0.000 1.295 70 C CA 0.127 59.130 59.018 -0.024 0.000 1.738 70 C CB -0.811 26.927 27.740 -0.004 0.000 1.987 70 C HN 0.535 nan 8.230 nan 0.000 0.492 71 N N -0.803 117.908 118.700 0.018 0.000 2.905 71 N HA 0.026 4.764 4.740 -0.002 0.000 0.255 71 N C -0.187 175.347 175.510 0.040 0.000 1.199 71 N CA 0.303 53.311 53.050 -0.071 0.000 0.911 71 N CB 1.118 39.468 38.487 -0.228 0.000 1.550 71 N HN 0.243 nan 8.380 nan 0.000 0.599 72 S N 0.646 116.336 115.700 -0.017 0.000 2.582 72 S HA 0.089 4.557 4.470 -0.002 0.000 0.234 72 S C 0.703 175.288 174.600 -0.025 0.000 0.961 72 S CA -0.287 57.931 58.200 0.029 0.000 0.953 72 S CB -0.061 63.159 63.200 0.034 0.000 0.800 72 S HN 0.449 nan 8.310 nan 0.000 0.471 73 T N 3.886 118.378 114.554 -0.103 0.000 2.902 73 T HA 0.197 4.545 4.350 -0.002 0.000 0.301 73 T C -1.606 173.037 174.700 -0.096 0.000 1.012 73 T CA -1.097 60.956 62.100 -0.079 0.000 1.151 73 T CB 0.676 69.468 68.868 -0.127 0.000 0.946 73 T HN 0.098 nan 8.240 nan 0.000 0.542 74 P HA 0.004 nan 4.420 nan 0.000 0.217 74 P C 1.334 178.515 177.300 -0.198 0.000 1.150 74 P CA 0.974 64.032 63.100 -0.068 0.000 0.832 74 P CB -0.044 31.688 31.700 0.054 0.000 0.787 75 A N -0.298 122.182 122.820 -0.567 0.000 1.892 75 A HA -0.206 4.112 4.320 -0.002 0.000 0.218 75 A C 2.372 179.795 177.584 -0.268 0.000 1.188 75 A CA 2.161 53.669 52.037 -0.880 0.000 0.631 75 A CB -1.806 16.305 19.000 -1.481 0.000 0.822 75 A HN 0.054 nan 8.150 nan 0.000 0.447 76 V N -0.001 119.769 119.914 -0.241 0.000 2.295 76 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 76 V C 2.570 178.531 176.094 -0.223 0.000 1.049 76 V CA 2.006 64.185 62.300 -0.203 0.000 1.024 76 V CB -0.710 30.995 31.823 -0.197 0.000 0.648 76 V HN 0.575 nan 8.190 nan 0.000 0.447 77 L N -0.535 120.592 121.223 -0.160 0.000 2.056 77 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 77 L C 2.573 179.395 176.870 -0.080 0.000 1.078 77 L CA 1.588 56.360 54.840 -0.113 0.000 0.749 77 L CB -0.606 41.354 42.059 -0.165 0.000 0.901 77 L HN 0.392 nan 8.230 nan 0.000 0.433 78 E N 0.227 120.404 120.200 -0.038 0.000 2.072 78 E HA -0.247 4.102 4.350 -0.002 0.000 0.191 78 E C 2.229 178.840 176.600 0.018 0.000 0.985 78 E CA 1.187 57.621 56.400 0.057 0.000 0.801 78 E CB -0.084 29.761 29.700 0.241 0.000 0.750 78 E HN 0.425 nan 8.360 nan 0.000 0.452 79 I N 0.993 121.543 120.570 -0.034 0.000 2.179 79 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 79 I C 2.103 178.070 176.117 -0.250 0.000 1.088 79 I CA 1.107 62.285 61.300 -0.203 0.000 1.357 79 I CB 0.084 37.914 38.000 -0.283 0.000 1.051 79 I HN 0.092 nan 8.210 nan 0.000 0.409 80 L N 0.390 121.444 121.223 -0.283 0.000 2.046 80 L HA -0.211 4.127 4.340 -0.002 0.000 0.208 80 L C 2.772 179.510 176.870 -0.219 0.000 1.077 80 L CA 1.295 55.898 54.840 -0.394 0.000 0.747 80 L CB -0.924 40.796 42.059 -0.565 0.000 0.896 80 L HN 0.307 nan 8.230 nan 0.000 0.432 81 A N 0.148 123.008 122.820 0.067 0.000 1.883 81 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 81 A C 2.518 180.071 177.584 -0.052 0.000 1.186 81 A CA 1.910 54.018 52.037 0.118 0.000 0.624 81 A CB -0.759 18.316 19.000 0.124 0.000 0.822 81 A HN 0.407 nan 8.150 nan 0.000 0.444 82 A N -0.558 122.208 122.820 -0.090 0.000 1.969 82 A HA 0.073 4.391 4.320 -0.002 0.000 0.218 82 A C 2.020 179.503 177.584 -0.168 0.000 1.169 82 A CA 1.259 53.227 52.037 -0.114 0.000 0.635 82 A CB -0.526 18.400 19.000 -0.123 0.000 0.810 82 A HN 0.470 nan 8.150 nan 0.000 0.445 83 L N -1.490 119.578 121.223 -0.259 0.000 2.465 83 L HA 0.079 4.418 4.340 -0.002 0.000 0.224 83 L C 1.779 178.465 176.870 -0.306 0.000 1.145 83 L CA 0.748 55.377 54.840 -0.352 0.000 0.834 83 L CB -0.207 41.451 42.059 -0.668 0.000 0.944 83 L HN 0.605 nan 8.230 nan 0.000 0.451 84 G N -1.110 107.545 108.800 -0.243 0.000 2.184 84 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.206 84 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.206 84 G C 0.405 175.161 174.900 -0.240 0.000 0.995 84 G CA 0.059 45.062 45.100 -0.162 0.000 0.651 84 G HN 0.187 nan 8.290 nan 0.000 0.511 85 T N 0.799 115.120 114.554 -0.388 0.000 2.795 85 T HA 0.496 4.844 4.350 -0.002 0.000 0.314 85 T C 1.284 175.530 174.700 -0.756 0.000 1.069 85 T CA 0.943 62.706 62.100 -0.562 0.000 1.071 85 T CB 0.867 69.298 68.868 -0.728 0.000 0.988 85 T HN 1.008 nan 8.240 nan 0.000 0.543 86 G N 0.049 108.180 108.800 -1.115 0.000 2.568 86 G HA2 0.653 4.612 3.960 -0.002 0.000 0.293 86 G HA3 0.653 4.612 3.960 -0.002 0.000 0.293 86 G C -1.435 172.634 174.900 -1.386 0.000 1.347 86 G CA -0.611 43.622 45.100 -1.446 0.000 1.039 86 G HN 0.548 nan 8.290 nan 0.000 0.523 87 F N -0.621 119.208 119.950 -0.202 0.000 2.561 87 F HA 0.605 5.131 4.527 -0.002 0.000 0.313 87 F C 0.307 176.264 175.800 0.262 0.000 1.126 87 F CA -0.773 57.280 58.000 0.088 0.000 0.918 87 F CB 2.568 41.603 39.000 0.058 0.000 1.199 87 F HN 0.583 nan 8.300 nan 0.000 0.444 88 A N 2.613 125.603 122.820 0.283 0.000 2.258 88 A HA 0.701 5.019 4.320 -0.002 0.000 0.316 88 A C -1.016 176.661 177.584 0.154 0.000 1.279 88 A CA -0.453 51.706 52.037 0.205 0.000 0.876 88 A CB 0.146 19.202 19.000 0.092 0.000 1.170 88 A HN 0.843 nan 8.150 nan 0.000 0.520 89 C N 1.751 121.165 119.300 0.191 0.000 2.411 89 C HA 0.663 5.122 4.460 -0.002 0.000 0.330 89 C C 1.381 176.511 174.990 0.234 0.000 1.224 89 C CA -0.050 59.072 59.018 0.174 0.000 1.770 89 C CB 1.473 29.311 27.740 0.164 0.000 2.297 89 C HN 0.937 nan 8.230 nan 0.000 0.507 90 S N -0.054 115.755 115.700 0.180 0.000 2.754 90 S HA 0.370 4.838 4.470 -0.002 0.000 0.247 90 S C -0.022 174.752 174.600 0.290 0.000 1.031 90 S CA -0.183 58.162 58.200 0.242 0.000 1.014 90 S CB -0.241 63.003 63.200 0.073 0.000 0.918 90 S HN 1.032 nan 8.310 nan 0.000 0.519 91 S N 0.228 116.034 115.700 0.176 0.000 2.615 91 S HA 0.502 4.970 4.470 -0.002 0.000 0.269 91 S C 0.276 174.789 174.600 -0.145 0.000 1.161 91 S CA -0.733 57.501 58.200 0.056 0.000 0.817 91 S CB 1.609 64.825 63.200 0.027 0.000 1.131 91 S HN 0.118 nan 8.310 nan 0.000 0.467 92 K N 0.995 121.247 120.400 -0.248 0.000 2.063 92 K HA -0.113 4.205 4.320 -0.002 0.000 0.208 92 K C 1.387 177.740 176.600 -0.411 0.000 1.048 92 K CA 1.838 57.843 56.287 -0.471 0.000 0.928 92 K CB -0.438 31.704 32.500 -0.597 0.000 0.713 92 K HN 0.597 nan 8.250 nan 0.000 0.442 93 N N 0.774 119.325 118.700 -0.249 0.000 2.244 93 N HA -0.128 4.611 4.740 -0.002 0.000 0.183 93 N C 1.448 176.897 175.510 -0.101 0.000 1.016 93 N CA 1.144 54.092 53.050 -0.171 0.000 0.866 93 N CB 0.065 38.486 38.487 -0.111 0.000 0.980 93 N HN 0.413 nan 8.380 nan 0.000 0.430 94 E N 0.634 120.794 120.200 -0.066 0.000 2.072 94 E HA -0.048 4.301 4.350 -0.002 0.000 0.190 94 E C 2.060 178.650 176.600 -0.016 0.000 0.982 94 E CA 0.741 57.130 56.400 -0.019 0.000 0.803 94 E CB 0.018 29.732 29.700 0.022 0.000 0.755 94 E HN 0.307 nan 8.360 nan 0.000 0.453 95 M N 0.484 120.071 119.600 -0.021 0.000 2.080 95 M HA -0.184 4.294 4.480 -0.002 0.000 0.260 95 M C 2.561 178.894 176.300 0.055 0.000 1.068 95 M CA 1.548 56.868 55.300 0.034 0.000 1.109 95 M CB -0.341 32.307 32.600 0.079 0.000 1.342 95 M HN 0.130 nan 8.290 nan 0.000 0.405 96 A N 0.352 123.181 122.820 0.015 0.000 1.908 96 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 96 A C 2.094 179.674 177.584 -0.007 0.000 1.181 96 A CA 1.592 53.654 52.037 0.042 0.000 0.627 96 A CB -0.853 18.110 19.000 -0.061 0.000 0.818 96 A HN 0.477 nan 8.150 nan 0.000 0.445 97 L N -0.240 120.959 121.223 -0.041 0.000 2.056 97 L HA -0.076 4.263 4.340 -0.002 0.000 0.207 97 L C 2.313 179.124 176.870 -0.097 0.000 1.078 97 L CA 1.945 56.752 54.840 -0.055 0.000 0.749 97 L CB -0.671 41.358 42.059 -0.050 0.000 0.901 97 L HN 0.116 nan 8.230 nan 0.000 0.433 98 V N -0.142 119.692 119.914 -0.133 0.000 2.343 98 V HA -0.287 3.831 4.120 -0.002 0.000 0.247 98 V C 2.673 178.666 176.094 -0.170 0.000 1.051 98 V CA 2.003 64.150 62.300 -0.256 0.000 1.036 98 V CB -0.599 31.048 31.823 -0.294 0.000 0.654 98 V HN 0.573 nan 8.190 nan 0.000 0.451 99 Q N -0.530 119.226 119.800 -0.074 0.000 2.170 99 Q HA -0.267 4.072 4.340 -0.002 0.000 0.203 99 Q C 2.292 178.269 176.000 -0.038 0.000 0.976 99 Q CA 1.709 57.490 55.803 -0.038 0.000 0.858 99 Q CB -0.149 28.592 28.738 0.005 0.000 0.907 99 Q HN 0.765 nan 8.270 nan 0.000 0.433 100 E N 0.877 121.056 120.200 -0.036 0.000 2.153 100 E HA -0.164 4.184 4.350 -0.002 0.000 0.194 100 E C 1.728 178.303 176.600 -0.042 0.000 0.988 100 E CA 0.563 56.945 56.400 -0.030 0.000 0.811 100 E CB 0.018 29.704 29.700 -0.024 0.000 0.746 100 E HN 0.319 nan 8.360 nan 0.000 0.466 101 L N -0.773 120.407 121.223 -0.070 0.000 2.552 101 L HA 0.128 4.467 4.340 -0.002 0.000 0.227 101 L C 1.514 178.348 176.870 -0.060 0.000 1.146 101 L CA 0.624 55.422 54.840 -0.070 0.000 0.858 101 L CB 0.134 42.124 42.059 -0.115 0.000 0.969 101 L HN 0.477 nan 8.230 nan 0.000 0.451 102 G N -0.613 108.152 108.800 -0.058 0.000 2.175 102 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.182 102 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.182 102 G C 0.166 175.045 174.900 -0.036 0.000 1.003 102 G CA -0.258 44.819 45.100 -0.037 0.000 0.666 102 G HN 0.020 nan 8.290 nan 0.000 0.506 103 V N 2.523 122.398 119.914 -0.065 0.000 2.585 103 V HA 0.449 4.568 4.120 -0.002 0.000 0.296 103 V C 1.395 177.492 176.094 0.006 0.000 1.035 103 V CA 0.529 62.812 62.300 -0.029 0.000 1.084 103 V CB 1.231 33.006 31.823 -0.080 0.000 0.953 103 V HN 1.002 nan 8.190 nan 0.000 0.483 104 S N 6.084 121.801 115.700 0.028 0.000 2.592 104 S HA 0.328 4.797 4.470 -0.002 0.000 0.271 104 S C -1.653 172.980 174.600 0.056 0.000 1.326 104 S CA -1.150 57.068 58.200 0.031 0.000 1.024 104 S CB 1.254 64.470 63.200 0.027 0.000 0.921 104 S HN 0.553 nan 8.310 nan 0.000 0.527 105 P HA -0.115 nan 4.420 nan 0.000 0.220 105 P C 1.267 178.627 177.300 0.100 0.000 1.148 105 P CA 1.030 64.169 63.100 0.065 0.000 0.803 105 P CB -0.104 31.617 31.700 0.034 0.000 0.782 106 E N -0.500 119.754 120.200 0.091 0.000 2.267 106 E HA -0.155 4.194 4.350 -0.002 0.000 0.197 106 E C 0.611 177.317 176.600 0.177 0.000 0.998 106 E CA 0.903 57.372 56.400 0.117 0.000 0.830 106 E CB -1.057 28.696 29.700 0.089 0.000 0.751 106 E HN 0.339 nan 8.360 nan 0.000 0.491 107 N N 0.517 119.311 118.700 0.158 0.000 2.279 107 N HA 0.247 4.986 4.740 -0.002 0.000 0.226 107 N C -0.307 175.371 175.510 0.279 0.000 1.126 107 N CA 0.086 53.226 53.050 0.149 0.000 0.846 107 N CB 0.645 39.142 38.487 0.016 0.000 1.050 107 N HN 0.197 nan 8.380 nan 0.000 0.502 108 I N 0.832 121.604 120.570 0.336 0.000 2.509 108 I HA 0.411 4.580 4.170 -0.002 0.000 0.293 108 I C -0.399 175.918 176.117 0.334 0.000 1.020 108 I CA -0.660 60.850 61.300 0.350 0.000 1.088 108 I CB 2.154 40.291 38.000 0.228 0.000 1.267 108 I HN -0.269 nan 8.210 nan 0.000 0.430 109 I N 5.468 126.230 120.570 0.320 0.000 2.474 109 I HA 0.288 4.456 4.170 -0.002 0.000 0.294 109 I C -0.941 175.311 176.117 0.226 0.000 1.005 109 I CA -0.687 60.710 61.300 0.160 0.000 1.113 109 I CB 2.051 40.013 38.000 -0.063 0.000 1.289 109 I HN 0.360 nan 8.210 nan 0.000 0.436 110 F N 5.420 125.385 119.950 0.025 0.000 2.375 110 F HA 0.288 4.814 4.527 -0.002 0.000 0.362 110 F C 1.065 176.849 175.800 -0.026 0.000 1.129 110 F CA -1.065 56.950 58.000 0.025 0.000 1.154 110 F CB 0.673 39.705 39.000 0.054 0.000 1.205 110 F HN 0.513 nan 8.300 nan 0.000 0.513 111 T N 0.644 115.171 114.554 -0.045 0.000 3.129 111 T HA 0.160 4.508 4.350 -0.002 0.000 0.267 111 T C 0.716 175.225 174.700 -0.319 0.000 1.018 111 T CA -0.034 61.941 62.100 -0.208 0.000 0.903 111 T CB -0.415 68.379 68.868 -0.123 0.000 1.067 111 T HN 0.487 nan 8.240 nan 0.000 0.549 112 S N 3.306 118.719 115.700 -0.478 0.000 2.533 112 S HA 0.217 4.686 4.470 -0.002 0.000 0.282 112 S C -1.074 173.294 174.600 -0.387 0.000 1.304 112 S CA -1.163 56.827 58.200 -0.351 0.000 1.063 112 S CB 0.949 63.988 63.200 -0.269 0.000 0.881 112 S HN 0.213 nan 8.310 nan 0.000 0.493 113 P HA 0.128 nan 4.420 nan 0.000 0.241 113 P C 0.269 177.447 177.300 -0.204 0.000 1.191 113 P CA 0.242 63.095 63.100 -0.413 0.000 0.771 113 P CB -0.154 30.965 31.700 -0.969 0.000 0.929 114 C N 1.856 121.063 119.300 -0.155 0.000 3.164 114 C HA 0.366 4.825 4.460 -0.002 0.000 0.250 114 C C 0.185 175.148 174.990 -0.045 0.000 1.151 114 C CA -0.908 58.073 59.018 -0.061 0.000 1.449 114 C CB -1.049 26.688 27.740 -0.005 0.000 1.825 114 C HN 0.001 nan 8.230 nan 0.000 0.478 115 K N 3.200 123.556 120.400 -0.073 0.000 2.298 115 K HA 0.312 4.631 4.320 -0.002 0.000 0.280 115 K C 0.077 176.720 176.600 0.073 0.000 1.032 115 K CA 0.055 56.342 56.287 -0.000 0.000 0.958 115 K CB 1.096 33.545 32.500 -0.085 0.000 0.978 115 K HN 0.675 nan 8.250 nan 0.000 0.472 116 Q N 0.901 120.779 119.800 0.131 0.000 2.205 116 Q HA 0.118 4.456 4.340 -0.002 0.000 0.249 116 Q C 1.190 177.261 176.000 0.119 0.000 0.948 116 Q CA -0.552 55.312 55.803 0.102 0.000 0.895 116 Q CB 1.618 30.408 28.738 0.086 0.000 1.249 116 Q HN 0.351 nan 8.270 nan 0.000 0.458 117 V N 0.943 120.909 119.914 0.086 0.000 2.392 117 V HA -0.280 3.839 4.120 -0.002 0.000 0.249 117 V C 2.096 178.244 176.094 0.090 0.000 1.059 117 V CA 2.486 64.837 62.300 0.085 0.000 1.051 117 V CB -0.615 31.243 31.823 0.058 0.000 0.658 117 V HN 0.928 nan 8.190 nan 0.000 0.455 118 S N -0.607 115.140 115.700 0.078 0.000 2.436 118 S HA -0.198 4.271 4.470 -0.002 0.000 0.228 118 S C 1.823 176.480 174.600 0.094 0.000 1.014 118 S CA 1.004 59.246 58.200 0.070 0.000 0.950 118 S CB -0.314 62.913 63.200 0.045 0.000 0.784 118 S HN 0.693 nan 8.310 nan 0.000 0.504 119 Q N 0.987 120.855 119.800 0.113 0.000 2.079 119 Q HA 0.097 4.435 4.340 -0.002 0.000 0.200 119 Q C 2.169 178.265 176.000 0.161 0.000 0.974 119 Q CA 1.552 57.420 55.803 0.109 0.000 0.840 119 Q CB -0.520 28.326 28.738 0.180 0.000 0.898 119 Q HN 0.575 nan 8.270 nan 0.000 0.430 120 I N 0.907 121.627 120.570 0.249 0.000 2.208 120 I HA -0.303 3.866 4.170 -0.002 0.000 0.245 120 I C 2.091 178.276 176.117 0.112 0.000 1.097 120 I CA 1.349 62.804 61.300 0.258 0.000 1.363 120 I CB -0.180 37.963 38.000 0.238 0.000 1.051 120 I HN 0.121 nan 8.210 nan 0.000 0.413 121 K N -0.274 120.167 120.400 0.068 0.000 2.103 121 K HA -0.197 4.122 4.320 -0.002 0.000 0.204 121 K C 2.154 178.724 176.600 -0.049 0.000 1.052 121 K CA 1.251 57.531 56.287 -0.011 0.000 0.945 121 K CB -0.323 32.186 32.500 0.015 0.000 0.722 121 K HN 0.245 nan 8.250 nan 0.000 0.443 122 Y N 1.759 122.011 120.300 -0.080 0.000 2.114 122 Y HA -0.328 4.220 4.550 -0.002 0.000 0.282 122 Y C 2.205 178.026 175.900 -0.133 0.000 1.165 122 Y CA 1.669 59.707 58.100 -0.105 0.000 1.148 122 Y CB -0.463 37.928 38.460 -0.114 0.000 0.972 122 Y HN 0.044 nan 8.280 nan 0.000 0.504 123 A N 0.638 123.336 122.820 -0.203 0.000 1.908 123 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 123 A C 2.436 179.830 177.584 -0.318 0.000 1.181 123 A CA 2.217 54.131 52.037 -0.205 0.000 0.627 123 A CB -1.599 17.430 19.000 0.048 0.000 0.818 123 A HN 0.676 nan 8.150 nan 0.000 0.445 124 A N -0.436 122.058 122.820 -0.544 0.000 1.930 124 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 124 A C 2.129 179.472 177.584 -0.402 0.000 1.175 124 A CA 1.929 53.462 52.037 -0.840 0.000 0.627 124 A CB -0.419 18.034 19.000 -0.912 0.000 0.815 124 A HN 0.574 nan 8.150 nan 0.000 0.443 125 K N 0.171 120.360 120.400 -0.351 0.000 2.097 125 K HA -0.091 4.228 4.320 -0.002 0.000 0.205 125 K C 1.538 177.964 176.600 -0.290 0.000 1.050 125 K CA 1.743 57.866 56.287 -0.274 0.000 0.938 125 K CB -0.197 32.155 32.500 -0.246 0.000 0.718 125 K HN 0.465 nan 8.250 nan 0.000 0.442 126 V N -2.613 117.045 119.914 -0.426 0.000 3.649 126 V HA 0.344 4.462 4.120 -0.002 0.000 0.275 126 V C 0.770 176.744 176.094 -0.200 0.000 1.281 126 V CA 0.506 62.596 62.300 -0.350 0.000 1.143 126 V CB -0.246 31.257 31.823 -0.533 0.000 0.892 126 V HN 0.424 nan 8.190 nan 0.000 0.441 127 G N 0.297 109.000 108.800 -0.162 0.000 2.147 127 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.244 127 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.244 127 G C 0.033 174.941 174.900 0.013 0.000 1.005 127 G CA 0.125 45.193 45.100 -0.054 0.000 0.713 127 G HN 0.931 nan 8.290 nan 0.000 0.515 128 V N 1.280 121.203 119.914 0.015 0.000 2.389 128 V HA 0.245 4.364 4.120 -0.002 0.000 0.264 128 V C 1.091 177.322 176.094 0.229 0.000 1.049 128 V CA -0.068 62.291 62.300 0.098 0.000 0.932 128 V CB 1.190 33.056 31.823 0.072 0.000 1.011 128 V HN 0.347 nan 8.190 nan 0.000 0.475 129 N N 3.789 122.581 118.700 0.153 0.000 2.432 129 N HA 0.222 4.961 4.740 -0.002 0.000 0.174 129 N C 0.483 175.973 175.510 -0.033 0.000 1.037 129 N CA 0.425 53.506 53.050 0.052 0.000 0.892 129 N CB 0.411 38.916 38.487 0.030 0.000 1.049 129 N HN 0.540 nan 8.380 nan 0.000 0.442 130 I N 2.880 123.467 120.570 0.029 0.000 2.352 130 I HA 0.196 4.364 4.170 -0.002 0.000 0.290 130 I C 0.269 176.396 176.117 0.016 0.000 1.036 130 I CA -0.155 61.139 61.300 -0.011 0.000 1.336 130 I CB 0.385 38.378 38.000 -0.013 0.000 1.407 130 I HN -0.029 nan 8.210 nan 0.000 0.497 131 M N 4.073 123.648 119.600 -0.042 0.000 2.618 131 M HA 0.605 5.083 4.480 -0.002 0.000 0.281 131 M C -0.603 175.621 176.300 -0.125 0.000 1.267 131 M CA -0.776 54.496 55.300 -0.047 0.000 0.845 131 M CB 2.251 34.851 32.600 0.000 0.000 1.732 131 M HN 0.441 nan 8.290 nan 0.000 0.461 132 T N -1.099 113.354 114.554 -0.168 0.000 2.927 132 T HA 0.744 5.092 4.350 -0.002 0.000 0.281 132 T C -0.554 174.068 174.700 -0.131 0.000 0.998 132 T CA -0.611 61.399 62.100 -0.149 0.000 1.019 132 T CB 1.737 70.503 68.868 -0.170 0.000 1.061 132 T HN 1.011 nan 8.240 nan 0.000 0.518 133 C N 2.418 121.678 119.300 -0.066 0.000 3.171 133 C HA 0.653 5.112 4.460 -0.002 0.000 0.336 133 C C -1.019 173.968 174.990 -0.003 0.000 1.198 133 C CA -0.282 58.700 59.018 -0.060 0.000 1.319 133 C CB 1.165 28.852 27.740 -0.087 0.000 1.682 133 C HN 1.128 nan 8.230 nan 0.000 0.497 134 D N 1.860 122.255 120.400 -0.009 0.000 2.556 134 D HA 0.210 4.849 4.640 -0.002 0.000 0.237 134 D C -0.348 175.947 176.300 -0.007 0.000 1.296 134 D CA 0.131 54.128 54.000 -0.006 0.000 0.807 134 D CB -0.414 40.355 40.800 -0.052 0.000 1.084 134 D HN 0.882 nan 8.370 nan 0.000 0.510 135 N N -1.799 116.895 118.700 -0.010 0.000 2.745 135 N HA 0.090 4.829 4.740 -0.002 0.000 0.256 135 N C 0.045 175.555 175.510 0.001 0.000 1.268 135 N CA -0.825 52.230 53.050 0.007 0.000 0.887 135 N CB 1.435 39.931 38.487 0.014 0.000 1.575 135 N HN -0.181 nan 8.380 nan 0.000 0.496 136 E N 0.516 120.730 120.200 0.023 0.000 2.152 136 E HA 0.016 4.365 4.350 -0.002 0.000 0.192 136 E C 0.915 177.520 176.600 0.008 0.000 0.983 136 E CA 0.761 57.167 56.400 0.010 0.000 0.818 136 E CB -0.007 29.730 29.700 0.061 0.000 0.758 136 E HN 0.689 nan 8.360 nan 0.000 0.467 137 I N 1.115 121.696 120.570 0.018 0.000 2.208 137 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 137 I C 2.584 178.705 176.117 0.006 0.000 1.097 137 I CA 1.447 62.756 61.300 0.015 0.000 1.363 137 I CB -0.204 37.808 38.000 0.019 0.000 1.051 137 I HN 0.213 nan 8.210 nan 0.000 0.413 138 E N 0.759 120.957 120.200 -0.003 0.000 2.152 138 E HA -0.237 4.111 4.350 -0.002 0.000 0.192 138 E C 2.179 178.768 176.600 -0.019 0.000 0.983 138 E CA 0.735 57.127 56.400 -0.013 0.000 0.818 138 E CB 0.069 29.749 29.700 -0.033 0.000 0.758 138 E HN 0.266 nan 8.360 nan 0.000 0.467 139 L N 1.335 122.540 121.223 -0.030 0.000 2.083 139 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 139 L C 1.862 178.717 176.870 -0.024 0.000 1.083 139 L CA 1.807 56.621 54.840 -0.044 0.000 0.752 139 L CB -0.181 41.838 42.059 -0.066 0.000 0.899 139 L HN -0.034 nan 8.230 nan 0.000 0.433 140 K N -0.744 119.649 120.400 -0.012 0.000 2.097 140 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 140 K C 2.039 178.649 176.600 0.016 0.000 1.050 140 K CA 1.371 57.659 56.287 0.001 0.000 0.938 140 K CB -0.065 32.438 32.500 0.006 0.000 0.718 140 K HN 0.281 nan 8.250 nan 0.000 0.442 141 K N 0.690 121.102 120.400 0.020 0.000 2.057 141 K HA -0.106 4.213 4.320 -0.002 0.000 0.207 141 K C 2.041 178.673 176.600 0.053 0.000 1.049 141 K CA 1.313 57.623 56.287 0.038 0.000 0.931 141 K CB -0.193 32.333 32.500 0.042 0.000 0.714 141 K HN 0.097 nan 8.250 nan 0.000 0.440 142 I N 1.295 121.890 120.570 0.042 0.000 2.163 142 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 142 I C 2.599 178.753 176.117 0.063 0.000 1.085 142 I CA 1.288 62.624 61.300 0.059 0.000 1.347 142 I CB -0.530 37.472 38.000 0.003 0.000 1.044 142 I HN 0.157 nan 8.210 nan 0.000 0.408 143 A N 0.897 123.734 122.820 0.029 0.000 1.883 143 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 143 A C 2.425 180.036 177.584 0.046 0.000 1.186 143 A CA 1.705 53.760 52.037 0.029 0.000 0.624 143 A CB -0.617 18.390 19.000 0.012 0.000 0.822 143 A HN 0.342 nan 8.150 nan 0.000 0.444 144 R N -0.897 119.629 120.500 0.043 0.000 2.148 144 R HA 0.002 4.341 4.340 -0.002 0.000 0.223 144 R C 0.900 177.231 176.300 0.052 0.000 1.088 144 R CA 1.253 57.378 56.100 0.042 0.000 0.985 144 R CB -0.129 30.192 30.300 0.035 0.000 0.880 144 R HN 0.540 nan 8.270 nan 0.000 0.451 145 N N -0.927 117.818 118.700 0.074 0.000 2.227 145 N HA -0.021 4.717 4.740 -0.002 0.000 0.196 145 N C -0.525 175.042 175.510 0.096 0.000 1.142 145 N CA 0.231 53.325 53.050 0.072 0.000 0.887 145 N CB 0.829 39.361 38.487 0.074 0.000 1.022 145 N HN 0.242 nan 8.380 nan 0.000 0.500 146 H N 0.899 119.983 119.070 0.024 0.000 2.917 146 H HA 0.234 4.789 4.556 -0.002 0.000 0.279 146 H C -2.011 173.326 175.328 0.015 0.000 1.211 146 H CA -1.591 54.470 56.048 0.021 0.000 1.534 146 H CB 1.778 31.561 29.762 0.036 0.000 1.581 146 H HN -0.113 nan 8.280 nan 0.000 0.510 147 P HA -0.062 nan 4.420 nan 0.000 0.226 147 P C 0.376 177.766 177.300 0.149 0.000 1.153 147 P CA 0.762 63.952 63.100 0.150 0.000 0.777 147 P CB 0.365 32.121 31.700 0.093 0.000 0.794 148 N N -0.758 118.107 118.700 0.274 0.000 2.238 148 N HA 0.187 4.925 4.740 -0.002 0.000 0.222 148 N C 0.350 175.790 175.510 -0.118 0.000 1.133 148 N CA -0.128 52.990 53.050 0.113 0.000 0.854 148 N CB 0.256 38.845 38.487 0.171 0.000 1.041 148 N HN 0.038 nan 8.380 nan 0.000 0.510 149 A N 1.115 123.701 122.820 -0.390 0.000 2.483 149 A HA 0.203 4.521 4.320 -0.002 0.000 0.238 149 A C 0.280 177.719 177.584 -0.241 0.000 1.070 149 A CA 0.334 52.026 52.037 -0.576 0.000 0.770 149 A CB 0.370 19.064 19.000 -0.510 0.000 1.008 149 A HN 0.119 nan 8.150 nan 0.000 0.497 150 K N 1.578 121.861 120.400 -0.195 0.000 2.559 150 K HA 0.481 4.800 4.320 -0.002 0.000 0.249 150 K C -1.426 175.086 176.600 -0.146 0.000 0.958 150 K CA -0.377 55.833 56.287 -0.130 0.000 0.901 150 K CB 1.900 34.351 32.500 -0.082 0.000 1.124 150 K HN 0.424 nan 8.250 nan 0.000 0.437 151 V N 4.663 124.472 119.914 -0.174 0.000 2.472 151 V HA 0.369 4.487 4.120 -0.002 0.000 0.290 151 V C -0.067 175.913 176.094 -0.189 0.000 1.037 151 V CA -0.884 61.308 62.300 -0.179 0.000 0.908 151 V CB 1.326 33.034 31.823 -0.192 0.000 0.985 151 V HN 0.602 nan 8.190 nan 0.000 0.454 152 L N 5.517 126.647 121.223 -0.156 0.000 2.272 152 L HA 0.494 4.833 4.340 -0.002 0.000 0.289 152 L C -0.383 176.428 176.870 -0.099 0.000 1.032 152 L CA -0.461 54.299 54.840 -0.134 0.000 0.810 152 L CB 1.320 43.298 42.059 -0.134 0.000 1.205 152 L HN 0.435 nan 8.230 nan 0.000 0.422 153 L N 3.637 124.812 121.223 -0.081 0.000 2.360 153 L HA 0.187 4.526 4.340 -0.002 0.000 0.276 153 L C 0.134 177.057 176.870 0.088 0.000 1.121 153 L CA -0.349 54.479 54.840 -0.021 0.000 0.845 153 L CB 0.244 42.277 42.059 -0.044 0.000 1.143 153 L HN 0.477 nan 8.230 nan 0.000 0.452 154 H N 5.682 124.744 119.070 -0.014 0.000 2.705 154 H HA 0.366 4.921 4.556 -0.002 0.000 0.291 154 H C -0.506 174.864 175.328 0.070 0.000 1.085 154 H CA -0.970 55.096 56.048 0.029 0.000 1.357 154 H CB 0.550 30.312 29.762 0.000 0.000 1.419 154 H HN 0.497 nan 8.280 nan 0.000 0.462 155 I N 1.949 122.755 120.570 0.393 0.000 2.498 155 I HA 0.701 4.870 4.170 -0.002 0.000 0.301 155 I C -0.010 176.223 176.117 0.193 0.000 0.984 155 I CA -1.177 60.248 61.300 0.208 0.000 1.204 155 I CB 1.599 39.705 38.000 0.175 0.000 1.362 155 I HN 0.549 nan 8.210 nan 0.000 0.471 156 A N 4.159 127.013 122.820 0.056 0.000 2.366 156 A HA 0.599 4.918 4.320 -0.002 0.000 0.249 156 A C 0.160 177.765 177.584 0.034 0.000 1.084 156 A CA -0.061 51.993 52.037 0.030 0.000 0.794 156 A CB 0.520 19.507 19.000 -0.021 0.000 1.034 156 A HN 0.842 nan 8.150 nan 0.000 0.491 157 T N 0.178 114.743 114.554 0.019 0.000 2.893 157 T HA 0.571 4.919 4.350 -0.002 0.000 0.293 157 T C 0.100 174.775 174.700 -0.043 0.000 1.027 157 T CA 0.397 62.479 62.100 -0.030 0.000 0.988 157 T CB 1.459 70.319 68.868 -0.013 0.000 1.043 157 T HN 0.909 nan 8.240 nan 0.000 0.461 158 E N 2.674 122.844 120.200 -0.050 0.000 2.110 158 E HA 0.315 4.664 4.350 -0.002 0.000 0.300 158 E C 0.037 176.602 176.600 -0.057 0.000 1.278 158 E CA -0.735 55.640 56.400 -0.042 0.000 1.365 158 E CB -0.584 29.105 29.700 -0.018 0.000 1.283 158 E HN 0.652 nan 8.360 nan 0.000 0.490 169 K N 2.359 122.411 120.400 -0.580 0.000 2.207 169 K HA 0.877 5.196 4.320 -0.002 0.000 0.255 169 K C -1.050 175.121 176.600 -0.715 0.000 0.941 169 K CA -0.269 55.758 56.287 -0.432 0.000 0.825 169 K CB 1.964 34.355 32.500 -0.181 0.000 1.119 169 K HN 0.529 nan 8.250 nan 0.000 0.430 170 F N -0.575 119.345 119.950 -0.049 0.000 2.654 170 F HA 0.686 5.212 4.527 -0.002 0.000 0.334 170 F C 0.765 176.335 175.800 -0.384 0.000 1.078 170 F CA -0.420 57.476 58.000 -0.174 0.000 0.986 170 F CB 2.353 41.268 39.000 -0.142 0.000 1.362 170 F HN 0.697 nan 8.300 nan 0.000 0.498 171 G N 0.402 109.011 108.800 -0.317 0.000 2.515 171 G HA2 0.242 4.201 3.960 -0.002 0.000 0.686 171 G HA3 0.242 4.201 3.960 -0.002 0.000 0.686 171 G C -1.372 173.437 174.900 -0.152 0.000 1.274 171 G CA -0.660 44.139 45.100 -0.503 0.000 0.874 171 G HN 0.772 nan 8.290 nan 0.000 0.631 172 T N -0.447 114.065 114.554 -0.069 0.000 2.945 172 T HA 0.787 5.136 4.350 -0.002 0.000 0.286 172 T C 1.299 175.997 174.700 -0.002 0.000 1.025 172 T CA 0.841 62.927 62.100 -0.022 0.000 1.039 172 T CB 0.778 69.646 68.868 0.001 0.000 1.068 172 T HN 1.793 nan 8.240 nan 0.000 0.497 173 T N 2.346 116.899 114.554 -0.002 0.000 2.856 173 T HA 0.172 4.521 4.350 -0.002 0.000 0.306 173 T C 1.518 176.228 174.700 0.018 0.000 1.062 173 T CA -0.636 61.464 62.100 0.001 0.000 1.083 173 T CB 0.450 69.315 68.868 -0.006 0.000 0.984 173 T HN 0.457 nan 8.240 nan 0.000 0.542 174 L N 1.139 122.372 121.223 0.017 0.000 2.081 174 L HA -0.104 4.235 4.340 -0.002 0.000 0.212 174 L C 2.660 179.551 176.870 0.034 0.000 1.080 174 L CA 2.049 56.907 54.840 0.029 0.000 0.754 174 L CB -0.879 41.189 42.059 0.016 0.000 0.893 174 L HN 0.913 nan 8.230 nan 0.000 0.433 175 K N -0.504 119.909 120.400 0.022 0.000 2.097 175 K HA -0.261 4.058 4.320 -0.002 0.000 0.206 175 K C 1.785 178.411 176.600 0.043 0.000 1.049 175 K CA 2.110 58.412 56.287 0.026 0.000 0.933 175 K CB -0.721 31.783 32.500 0.007 0.000 0.717 175 K HN 0.413 nan 8.250 nan 0.000 0.442 176 N N 0.403 119.128 118.700 0.042 0.000 2.494 176 N HA -0.023 4.715 4.740 -0.002 0.000 0.182 176 N C 1.412 176.978 175.510 0.093 0.000 1.076 176 N CA 0.502 53.595 53.050 0.072 0.000 0.908 176 N CB -0.269 38.248 38.487 0.050 0.000 0.967 176 N HN 0.254 nan 8.380 nan 0.000 0.449 177 C N -0.141 119.198 119.300 0.065 0.000 2.429 177 C HA -0.012 4.446 4.460 -0.002 0.000 0.277 177 C C 2.621 177.636 174.990 0.043 0.000 1.262 177 C CA 0.578 59.623 59.018 0.045 0.000 1.733 177 C CB -0.964 26.808 27.740 0.053 0.000 2.010 177 C HN 0.522 nan 8.230 nan 0.000 0.483 178 R N -0.186 120.370 120.500 0.093 0.000 2.096 178 R HA -0.217 4.121 4.340 -0.002 0.000 0.240 178 R C 2.191 178.553 176.300 0.103 0.000 1.139 178 R CA 2.252 58.433 56.100 0.136 0.000 0.952 178 R CB -0.576 29.834 30.300 0.183 0.000 0.854 178 R HN 0.732 nan 8.270 nan 0.000 0.436 179 H N 0.128 119.212 119.070 0.025 0.000 2.352 179 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 179 H C 1.832 177.135 175.328 -0.042 0.000 1.097 179 H CA 2.162 58.214 56.048 0.008 0.000 1.311 179 H CB -0.188 29.580 29.762 0.009 0.000 1.377 179 H HN 0.187 nan 8.280 nan 0.000 0.504 180 L N -0.411 120.748 121.223 -0.106 0.000 2.093 180 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 180 L C 2.545 179.257 176.870 -0.265 0.000 1.085 180 L CA 0.813 55.530 54.840 -0.204 0.000 0.755 180 L CB -0.453 41.540 42.059 -0.110 0.000 0.904 180 L HN 0.289 nan 8.230 nan 0.000 0.435 181 L N -0.169 120.881 121.223 -0.288 0.000 2.043 181 L HA -0.265 4.074 4.340 -0.002 0.000 0.212 181 L C 2.514 178.997 176.870 -0.644 0.000 1.075 181 L CA 1.554 56.106 54.840 -0.479 0.000 0.752 181 L CB -0.529 41.197 42.059 -0.556 0.000 0.891 181 L HN 0.295 nan 8.230 nan 0.000 0.432 182 E N -0.871 118.984 120.200 -0.575 0.000 2.072 182 E HA -0.189 4.160 4.350 -0.002 0.000 0.191 182 E C 2.339 178.831 176.600 -0.181 0.000 0.985 182 E CA 1.504 57.724 56.400 -0.301 0.000 0.801 182 E CB -0.153 29.554 29.700 0.012 0.000 0.750 182 E HN 0.517 nan 8.360 nan 0.000 0.452 183 C N 0.829 119.974 119.300 -0.258 0.000 2.413 183 C HA -0.165 4.293 4.460 -0.002 0.000 0.276 183 C C 2.893 177.822 174.990 -0.103 0.000 1.236 183 C CA 0.853 59.756 59.018 -0.192 0.000 1.735 183 C CB -1.097 26.490 27.740 -0.256 0.000 2.031 183 C HN 0.543 nan 8.230 nan 0.000 0.474 184 A N 0.849 123.603 122.820 -0.111 0.000 1.903 184 A HA -0.314 4.005 4.320 -0.002 0.000 0.219 184 A C 2.071 179.731 177.584 0.127 0.000 1.191 184 A CA 2.649 54.672 52.037 -0.024 0.000 0.638 184 A CB -0.634 18.286 19.000 -0.134 0.000 0.823 184 A HN 0.622 nan 8.150 nan 0.000 0.451 185 K N 0.352 120.850 120.400 0.164 0.000 2.057 185 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 185 K C 2.010 178.641 176.600 0.051 0.000 1.049 185 K CA 1.968 58.321 56.287 0.111 0.000 0.931 185 K CB -0.271 32.248 32.500 0.031 0.000 0.714 185 K HN 0.687 nan 8.250 nan 0.000 0.440 186 E N 0.107 120.325 120.200 0.031 0.000 2.274 186 E HA -0.133 4.216 4.350 -0.002 0.000 0.194 186 E C 1.325 177.936 176.600 0.018 0.000 0.996 186 E CA 0.752 57.166 56.400 0.022 0.000 0.840 186 E CB -0.006 29.704 29.700 0.016 0.000 0.772 186 E HN 0.405 nan 8.360 nan 0.000 0.491 187 L N 0.813 122.046 121.223 0.016 0.000 2.592 187 L HA 0.084 4.422 4.340 -0.002 0.000 0.227 187 L C -0.118 176.769 176.870 0.028 0.000 1.127 187 L CA 0.009 54.858 54.840 0.015 0.000 0.884 187 L CB 0.142 42.201 42.059 -0.000 0.000 1.065 187 L HN -0.013 nan 8.230 nan 0.000 0.457 188 D N -0.088 120.339 120.400 0.046 0.000 2.870 188 D HA -0.132 4.506 4.640 -0.002 0.000 0.228 188 D C -0.191 176.150 176.300 0.069 0.000 1.147 188 D CA 0.453 54.487 54.000 0.058 0.000 0.757 188 D CB -1.402 39.422 40.800 0.039 0.000 1.091 188 D HN 0.010 nan 8.370 nan 0.000 0.429 189 V N 0.841 120.798 119.914 0.072 0.000 2.461 189 V HA 0.073 4.192 4.120 -0.002 0.000 0.275 189 V C 1.092 177.230 176.094 0.074 0.000 1.047 189 V CA -0.269 62.049 62.300 0.029 0.000 0.955 189 V CB 1.559 33.355 31.823 -0.044 0.000 0.988 189 V HN 0.022 nan 8.190 nan 0.000 0.471 190 Q N 4.530 124.345 119.800 0.024 0.000 2.286 190 Q HA 0.289 4.628 4.340 -0.002 0.000 0.265 190 Q C -0.555 175.324 176.000 -0.201 0.000 1.080 190 Q CA -0.090 55.723 55.803 0.016 0.000 0.906 190 Q CB 0.601 29.343 28.738 0.007 0.000 1.227 190 Q HN 0.525 nan 8.270 nan 0.000 0.409 191 I N 4.716 124.966 120.570 -0.533 0.000 2.395 191 I HA 0.093 4.262 4.170 -0.002 0.000 0.289 191 I C 1.006 176.881 176.117 -0.404 0.000 1.023 191 I CA 0.067 60.968 61.300 -0.665 0.000 1.350 191 I CB 0.758 38.066 38.000 -1.154 0.000 1.409 191 I HN 0.700 nan 8.210 nan 0.000 0.507 192 I N 1.786 122.182 120.570 -0.290 0.000 4.338 192 I HA 0.662 4.830 4.170 -0.002 0.000 0.329 192 I C 0.489 176.455 176.117 -0.252 0.000 1.378 192 I CA -0.087 61.093 61.300 -0.199 0.000 1.170 192 I CB 0.981 38.913 38.000 -0.112 0.000 1.206 192 I HN 0.595 nan 8.210 nan 0.000 0.432 193 G N 0.472 109.090 108.800 -0.302 0.000 2.335 193 G HA2 0.494 4.453 3.960 -0.002 0.000 0.291 193 G HA3 0.494 4.453 3.960 -0.002 0.000 0.291 193 G C -1.888 172.946 174.900 -0.109 0.000 1.261 193 G CA -0.266 44.677 45.100 -0.262 0.000 0.871 193 G HN -0.040 nan 8.290 nan 0.000 0.491 194 V N 0.356 120.328 119.914 0.097 0.000 2.925 194 V HA 0.774 4.893 4.120 -0.002 0.000 0.311 194 V C -0.416 175.717 176.094 0.066 0.000 1.104 194 V CA -0.828 61.565 62.300 0.156 0.000 0.954 194 V CB 2.038 34.083 31.823 0.370 0.000 1.022 194 V HN 0.948 nan 8.190 nan 0.000 0.427 195 K N 3.702 124.126 120.400 0.041 0.000 2.378 195 K HA 0.750 5.069 4.320 -0.002 0.000 0.252 195 K C -1.619 175.031 176.600 0.085 0.000 0.931 195 K CA -0.444 55.782 56.287 -0.101 0.000 0.794 195 K CB 2.037 34.358 32.500 -0.299 0.000 1.181 195 K HN 0.617 nan 8.250 nan 0.000 0.425 196 F N 0.100 120.061 119.950 0.017 0.000 2.675 196 F HA 0.632 5.158 4.527 -0.001 0.000 0.324 196 F C -1.207 174.672 175.800 0.131 0.000 1.106 196 F CA -1.100 56.970 58.000 0.117 0.000 0.970 196 F CB 1.286 40.347 39.000 0.101 0.000 1.385 196 F HN 0.627 nan 8.300 nan 0.000 0.489 197 H N -0.169 119.100 119.070 0.332 0.000 2.954 197 H HA 0.725 5.280 4.556 -0.002 0.000 0.361 197 H C -2.208 173.194 175.328 0.123 0.000 1.122 197 H CA -0.840 55.305 56.048 0.162 0.000 1.217 197 H CB 2.136 31.976 29.762 0.130 0.000 1.776 197 H HN 0.701 nan 8.280 nan 0.000 0.533 198 V N 3.970 123.520 119.914 -0.606 0.000 2.444 198 V HA 0.286 4.405 4.120 -0.002 0.000 0.294 198 V C 0.369 176.045 176.094 -0.696 0.000 1.022 198 V CA -0.882 61.052 62.300 -0.610 0.000 0.850 198 V CB 1.361 32.660 31.823 -0.872 0.000 0.992 198 V HN 0.951 nan 8.190 nan 0.000 0.426 199 S N 3.215 118.639 115.700 -0.459 0.000 2.599 199 S HA -0.054 4.415 4.470 -0.002 0.000 0.303 199 S C 1.671 176.187 174.600 -0.141 0.000 1.267 199 S CA 0.425 58.505 58.200 -0.201 0.000 1.055 199 S CB 0.587 63.745 63.200 -0.071 0.000 0.790 199 S HN 1.261 nan 8.310 nan 0.000 0.500 200 S N 4.121 119.784 115.700 -0.062 0.000 2.507 200 S HA -0.029 4.440 4.470 -0.002 0.000 0.235 200 S C 1.676 176.279 174.600 0.004 0.000 0.988 200 S CA 0.636 58.830 58.200 -0.011 0.000 0.944 200 S CB -0.401 62.825 63.200 0.044 0.000 0.762 200 S HN 0.929 nan 8.310 nan 0.000 0.526 201 A N 0.004 122.818 122.820 -0.009 0.000 2.206 201 A HA 0.221 4.540 4.320 -0.002 0.000 0.211 201 A C 1.175 178.723 177.584 -0.059 0.000 1.158 201 A CA 0.354 52.383 52.037 -0.013 0.000 0.761 201 A CB -0.962 18.039 19.000 0.002 0.000 0.801 201 A HN 0.678 nan 8.150 nan 0.000 0.473 202 C N 1.662 120.903 119.300 -0.098 0.000 2.349 202 C HA 0.501 4.959 4.460 -0.002 0.000 0.348 202 C C 0.786 175.603 174.990 -0.287 0.000 1.223 202 C CA -0.714 58.210 59.018 -0.156 0.000 1.746 202 C CB -0.571 27.074 27.740 -0.158 0.000 2.360 202 C HN 0.352 nan 8.230 nan 0.000 0.533 203 K N 3.444 123.643 120.400 -0.335 0.000 2.399 203 K HA 0.198 4.517 4.320 -0.002 0.000 0.204 203 K C 0.363 176.588 176.600 -0.625 0.000 1.023 203 K CA 0.156 56.084 56.287 -0.598 0.000 1.127 203 K CB 0.181 32.524 32.500 -0.263 0.000 0.856 203 K HN 0.722 nan 8.250 nan 0.000 0.514 204 E N 0.821 120.791 120.200 -0.384 0.000 2.001 204 E HA 0.070 4.418 4.350 -0.002 0.000 0.279 204 E C -0.305 176.209 176.600 -0.143 0.000 1.045 204 E CA -0.213 56.066 56.400 -0.202 0.000 0.833 204 E CB 0.379 30.019 29.700 -0.099 0.000 1.077 204 E HN 0.112 nan 8.360 nan 0.000 0.397 205 Y N 1.496 121.827 120.300 0.051 0.000 2.490 205 Y HA -0.046 4.502 4.550 -0.002 0.000 0.281 205 Y C 2.003 177.919 175.900 0.026 0.000 1.174 205 Y CA 0.056 58.211 58.100 0.091 0.000 1.295 205 Y CB 0.285 38.794 38.460 0.082 0.000 1.062 205 Y HN 0.418 nan 8.280 nan 0.000 0.522 206 Q N -0.040 119.791 119.800 0.052 0.000 2.170 206 Q HA -0.130 4.209 4.340 -0.002 0.000 0.203 206 Q C 2.453 178.318 176.000 -0.226 0.000 0.976 206 Q CA 1.006 56.718 55.803 -0.152 0.000 0.858 206 Q CB -0.677 27.970 28.738 -0.152 0.000 0.907 206 Q HN 0.370 nan 8.270 nan 0.000 0.433 207 V N -0.057 119.821 119.914 -0.060 0.000 2.324 207 V HA -0.295 3.824 4.120 -0.002 0.000 0.250 207 V C 1.804 177.822 176.094 -0.127 0.000 1.060 207 V CA 1.835 64.089 62.300 -0.076 0.000 1.042 207 V CB -0.718 31.032 31.823 -0.122 0.000 0.650 207 V HN 0.343 nan 8.190 nan 0.000 0.450 208 Y N -0.514 119.759 120.300 -0.045 0.000 2.293 208 Y HA -0.144 4.405 4.550 -0.002 0.000 0.291 208 Y C 2.390 178.229 175.900 -0.103 0.000 1.137 208 Y CA 1.448 59.521 58.100 -0.044 0.000 1.202 208 Y CB -0.239 38.276 38.460 0.091 0.000 0.990 208 Y HN 0.048 nan 8.280 nan 0.000 0.537 209 V N -0.600 119.311 119.914 -0.005 0.000 2.307 209 V HA -0.300 3.819 4.120 -0.002 0.000 0.245 209 V C 2.124 178.188 176.094 -0.050 0.000 1.045 209 V CA 1.976 64.240 62.300 -0.060 0.000 1.024 209 V CB -0.622 31.094 31.823 -0.179 0.000 0.651 209 V HN 0.460 nan 8.190 nan 0.000 0.449 210 H N 0.528 119.603 119.070 0.008 0.000 2.389 210 H HA 0.013 4.568 4.556 -0.001 0.000 0.299 210 H C 2.387 177.646 175.328 -0.114 0.000 1.081 210 H CA 1.485 57.513 56.048 -0.033 0.000 1.345 210 H CB -0.708 29.027 29.762 -0.046 0.000 1.393 210 H HN 0.449 nan 8.280 nan 0.000 0.520 211 A N 1.092 123.816 122.820 -0.161 0.000 1.902 211 A HA -0.113 4.205 4.320 -0.002 0.000 0.217 211 A C 2.649 179.987 177.584 -0.409 0.000 1.181 211 A CA 1.249 52.973 52.037 -0.522 0.000 0.623 211 A CB -0.890 17.325 19.000 -1.310 0.000 0.818 211 A HN 0.296 nan 8.150 nan 0.000 0.443 212 L N 0.328 121.452 121.223 -0.164 0.000 2.141 212 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 212 L C 2.961 179.981 176.870 0.250 0.000 1.094 212 L CA 1.475 56.432 54.840 0.194 0.000 0.763 212 L CB -0.317 41.982 42.059 0.400 0.000 0.908 212 L HN 0.609 nan 8.230 nan 0.000 0.437 213 S N -1.423 114.378 115.700 0.167 0.000 2.395 213 S HA -0.124 4.345 4.470 -0.002 0.000 0.225 213 S C 1.570 176.151 174.600 -0.032 0.000 1.027 213 S CA 0.725 58.932 58.200 0.012 0.000 0.965 213 S CB -0.291 63.005 63.200 0.160 0.000 0.812 213 S HN 0.293 nan 8.310 nan 0.000 0.482 214 D N 2.924 123.338 120.400 0.025 0.000 2.106 214 D HA -0.052 4.586 4.640 -0.002 0.000 0.191 214 D C 2.350 178.706 176.300 0.093 0.000 0.997 214 D CA 1.719 55.739 54.000 0.033 0.000 0.834 214 D CB -0.925 39.885 40.800 0.016 0.000 0.956 214 D HN 0.536 nan 8.370 nan 0.000 0.448 215 A N 0.867 123.776 122.820 0.149 0.000 1.873 215 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 215 A C 2.204 180.007 177.584 0.365 0.000 1.193 215 A CA 2.430 54.659 52.037 0.319 0.000 0.629 215 A CB -0.607 18.616 19.000 0.370 0.000 0.826 215 A HN 0.112 nan 8.150 nan 0.000 0.447 216 R N -0.225 120.379 120.500 0.173 0.000 2.105 216 R HA -0.148 4.191 4.340 -0.002 0.000 0.239 216 R C 2.215 178.484 176.300 -0.051 0.000 1.135 216 R CA 1.881 57.852 56.100 -0.214 0.000 0.967 216 R CB -1.646 28.108 30.300 -0.911 0.000 0.861 216 R HN 0.615 nan 8.270 nan 0.000 0.442 217 C N -0.914 118.369 119.300 -0.029 0.000 2.429 217 C HA -0.032 4.427 4.460 -0.002 0.000 0.277 217 C C 2.499 177.567 174.990 0.129 0.000 1.262 217 C CA 1.063 60.102 59.018 0.034 0.000 1.733 217 C CB -0.921 26.828 27.740 0.015 0.000 2.010 217 C HN 0.393 nan 8.230 nan 0.000 0.483 218 V N 0.153 120.181 119.914 0.189 0.000 2.427 218 V HA -0.122 3.996 4.120 -0.002 0.000 0.248 218 V C 2.205 178.455 176.094 0.261 0.000 1.051 218 V CA 2.113 64.536 62.300 0.205 0.000 1.048 218 V CB -0.935 31.008 31.823 0.200 0.000 0.666 218 V HN 0.484 nan 8.190 nan 0.000 0.456 219 F N 0.988 121.012 119.950 0.123 0.000 2.095 219 F HA -0.174 4.352 4.527 -0.003 0.000 0.298 219 F C 2.294 178.157 175.800 0.104 0.000 1.104 219 F CA 1.854 59.935 58.000 0.135 0.000 1.232 219 F CB -0.569 38.537 39.000 0.177 0.000 0.987 219 F HN 0.235 nan 8.300 nan 0.000 0.475 220 D N -0.199 120.353 120.400 0.253 0.000 2.084 220 D HA -0.203 4.435 4.640 -0.002 0.000 0.194 220 D C 2.396 178.786 176.300 0.150 0.000 0.990 220 D CA 1.582 55.669 54.000 0.146 0.000 0.826 220 D CB -0.553 40.288 40.800 0.068 0.000 0.971 220 D HN 0.252 nan 8.370 nan 0.000 0.453 221 M N 0.638 120.339 119.600 0.169 0.000 2.108 221 M HA -0.137 4.342 4.480 -0.002 0.000 0.261 221 M C 2.364 178.881 176.300 0.362 0.000 1.066 221 M CA 1.515 56.951 55.300 0.227 0.000 1.107 221 M CB -0.336 32.417 32.600 0.255 0.000 1.356 221 M HN -0.032 nan 8.290 nan 0.000 0.406 222 A N 0.861 123.867 122.820 0.309 0.000 1.933 222 A HA -0.019 4.299 4.320 -0.002 0.000 0.218 222 A C 2.416 180.245 177.584 0.407 0.000 1.175 222 A CA 1.803 54.092 52.037 0.420 0.000 0.628 222 A CB -1.570 17.527 19.000 0.162 0.000 0.814 222 A HN 0.552 nan 8.150 nan 0.000 0.444 223 G N -0.278 108.662 108.800 0.234 0.000 2.503 223 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.221 223 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.221 223 G C 1.396 176.359 174.900 0.105 0.000 1.131 223 G CA 1.215 46.407 45.100 0.152 0.000 0.756 223 G HN 0.674 nan 8.290 nan 0.000 0.572 224 E N -0.460 119.800 120.200 0.100 0.000 2.150 224 E HA -0.014 4.335 4.350 -0.002 0.000 0.193 224 E C 1.895 178.409 176.600 -0.144 0.000 0.985 224 E CA 0.528 56.901 56.400 -0.044 0.000 0.814 224 E CB -0.180 29.459 29.700 -0.101 0.000 0.752 224 E HN 0.552 nan 8.360 nan 0.000 0.466 225 F N -0.402 119.526 119.950 -0.037 0.000 2.748 225 F HA 0.146 4.671 4.527 -0.003 0.000 0.299 225 F C 1.617 177.197 175.800 -0.367 0.000 1.154 225 F CA 0.765 58.657 58.000 -0.180 0.000 1.446 225 F CB 0.538 39.444 39.000 -0.157 0.000 1.112 225 F HN 0.090 nan 8.300 nan 0.000 0.584 226 G N -0.423 108.330 108.800 -0.078 0.000 2.141 226 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.242 226 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.242 226 G C 0.117 174.925 174.900 -0.154 0.000 0.982 226 G CA -0.595 44.426 45.100 -0.132 0.000 0.662 226 G HN 0.138 nan 8.290 nan 0.000 0.527 227 F N 1.288 121.272 119.950 0.057 0.000 2.389 227 F HA 0.519 5.044 4.527 -0.003 0.000 0.337 227 F C 1.273 177.063 175.800 -0.017 0.000 1.112 227 F CA 0.085 58.084 58.000 -0.001 0.000 1.192 227 F CB 1.202 40.177 39.000 -0.040 0.000 1.185 227 F HN -0.074 nan 8.300 nan 0.000 0.552 228 T N 5.163 119.832 114.554 0.192 0.000 2.891 228 T HA 0.275 4.624 4.350 -0.002 0.000 0.315 228 T C 0.116 174.831 174.700 0.025 0.000 1.054 228 T CA -0.515 61.641 62.100 0.093 0.000 0.958 228 T CB -0.185 68.728 68.868 0.076 0.000 1.008 228 T HN 0.193 nan 8.240 nan 0.000 0.521 229 M N 4.745 124.322 119.600 -0.038 0.000 2.077 229 M HA 0.291 4.769 4.480 -0.002 0.000 0.348 229 M C 0.629 176.931 176.300 0.003 0.000 1.252 229 M CA -0.417 54.731 55.300 -0.253 0.000 1.096 229 M CB 0.237 32.400 32.600 -0.728 0.000 1.568 229 M HN 0.579 nan 8.290 nan 0.000 0.456 230 N N 2.931 121.658 118.700 0.046 0.000 2.217 230 N HA 0.212 4.951 4.740 -0.002 0.000 0.239 230 N C -0.744 174.869 175.510 0.172 0.000 1.330 230 N CA -0.211 52.943 53.050 0.174 0.000 0.838 230 N CB 0.730 39.282 38.487 0.108 0.000 1.287 230 N HN 0.659 nan 8.380 nan 0.000 0.498 231 M N 0.887 120.594 119.600 0.179 0.000 2.324 231 M HA 0.481 4.960 4.480 -0.002 0.000 0.288 231 M C -2.257 174.161 176.300 0.197 0.000 1.097 231 M CA -0.981 54.391 55.300 0.121 0.000 0.928 231 M CB 2.164 34.760 32.600 -0.007 0.000 1.648 231 M HN 0.050 nan 8.290 nan 0.000 0.460 232 L N 4.762 126.021 121.223 0.059 0.000 2.372 232 L HA 0.572 4.911 4.340 -0.002 0.000 0.274 232 L C -1.515 175.254 176.870 -0.169 0.000 0.988 232 L CA -0.015 54.781 54.840 -0.072 0.000 0.833 232 L CB 1.491 43.294 42.059 -0.425 0.000 1.236 232 L HN 0.637 nan 8.230 nan 0.000 0.410 233 D N 4.429 124.704 120.400 -0.208 0.000 2.329 233 D HA 0.238 4.877 4.640 -0.002 0.000 0.232 233 D C 0.778 176.788 176.300 -0.484 0.000 1.088 233 D CA -0.334 53.499 54.000 -0.278 0.000 0.835 233 D CB 1.117 41.754 40.800 -0.273 0.000 1.078 233 D HN 0.611 nan 8.370 nan 0.000 0.495 234 I N 1.227 121.520 120.570 -0.462 0.000 3.810 234 I HA 0.478 4.647 4.170 -0.002 0.000 0.322 234 I C 0.933 176.884 176.117 -0.277 0.000 1.288 234 I CA -0.095 60.757 61.300 -0.747 0.000 1.143 234 I CB -0.278 37.597 38.000 -0.207 0.000 1.012 234 I HN 0.458 nan 8.210 nan 0.000 0.423 235 G N 0.992 109.731 108.800 -0.102 0.000 2.698 235 G HA2 -0.072 3.886 3.960 -0.002 0.000 0.225 235 G HA3 -0.072 3.886 3.960 -0.002 0.000 0.225 235 G C 0.240 175.374 174.900 0.391 0.000 1.345 235 G CA -0.420 44.773 45.100 0.156 0.000 0.871 235 G HN 0.638 nan 8.290 nan 0.000 0.540 236 G N -0.582 108.530 108.800 0.520 0.000 3.651 236 G HA2 0.579 4.538 3.960 -0.002 0.000 0.279 236 G HA3 0.579 4.538 3.960 -0.002 0.000 0.279 236 G C 0.914 176.025 174.900 0.351 0.000 1.024 236 G CA 1.071 46.436 45.100 0.442 0.000 0.813 236 G HN 1.739 nan 8.290 nan 0.000 0.518 237 G N 0.930 109.691 108.800 -0.065 0.000 3.090 237 G HA2 0.397 4.356 3.960 -0.002 0.000 0.259 237 G HA3 0.397 4.356 3.960 -0.002 0.000 0.259 237 G C -0.795 173.721 174.900 -0.640 0.000 0.797 237 G CA -0.129 44.788 45.100 -0.305 0.000 2.032 237 G HN 0.163 nan 8.290 nan 0.000 0.614 238 F N 0.027 120.132 119.950 0.258 0.000 2.536 238 F HA 0.289 4.815 4.527 -0.002 0.000 0.322 238 F C 1.291 177.293 175.800 0.336 0.000 1.144 238 F CA -1.015 57.156 58.000 0.284 0.000 0.924 238 F CB 2.037 41.183 39.000 0.243 0.000 1.181 238 F HN 0.167 nan 8.300 nan 0.000 0.438 239 T N -1.648 113.165 114.554 0.432 0.000 3.043 239 T HA 0.355 4.703 4.350 -0.002 0.000 0.263 239 T C 1.575 176.437 174.700 0.269 0.000 1.094 239 T CA 0.885 63.168 62.100 0.305 0.000 1.127 239 T CB 0.117 69.110 68.868 0.208 0.000 0.905 239 T HN 1.176 nan 8.240 nan 0.000 0.490 240 G N 1.147 110.151 108.800 0.340 0.000 2.278 240 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.210 240 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.210 240 G C 0.397 175.296 174.900 -0.003 0.000 1.000 240 G CA 0.146 45.167 45.100 -0.132 0.000 0.635 240 G HN 1.155 nan 8.290 nan 0.000 0.495 241 T N -0.882 113.749 114.554 0.127 0.000 2.913 241 T HA 0.536 4.885 4.350 -0.002 0.000 0.297 241 T C 1.136 175.917 174.700 0.135 0.000 1.029 241 T CA 0.828 62.989 62.100 0.100 0.000 1.104 241 T CB 2.122 71.049 68.868 0.098 0.000 0.964 241 T HN 0.361 nan 8.240 nan 0.000 0.532 242 E N 1.656 121.907 120.200 0.085 0.000 2.085 242 E HA -0.146 4.202 4.350 -0.002 0.000 0.194 242 E C 1.765 178.400 176.600 0.057 0.000 0.994 242 E CA 1.282 57.723 56.400 0.069 0.000 0.801 242 E CB -0.151 29.568 29.700 0.033 0.000 0.743 242 E HN 0.839 nan 8.360 nan 0.000 0.453 243 I N 0.881 121.484 120.570 0.056 0.000 2.226 243 I HA -0.261 3.907 4.170 -0.002 0.000 0.245 243 I C 2.866 179.023 176.117 0.067 0.000 1.100 243 I CA 1.056 62.381 61.300 0.042 0.000 1.374 243 I CB -0.471 37.556 38.000 0.045 0.000 1.057 243 I HN 0.285 nan 8.210 nan 0.000 0.413 244 Q N 1.138 121.008 119.800 0.118 0.000 2.083 244 Q HA -0.206 4.133 4.340 -0.002 0.000 0.198 244 Q C 2.275 178.380 176.000 0.174 0.000 0.969 244 Q CA 1.557 57.458 55.803 0.164 0.000 0.838 244 Q CB -0.245 28.611 28.738 0.196 0.000 0.900 244 Q HN 0.413 nan 8.270 nan 0.000 0.436 245 L N 1.436 122.777 121.223 0.197 0.000 2.046 245 L HA -0.124 4.214 4.340 -0.002 0.000 0.208 245 L C 2.014 178.880 176.870 -0.007 0.000 1.077 245 L CA 1.930 56.866 54.840 0.161 0.000 0.747 245 L CB -0.466 41.673 42.059 0.133 0.000 0.896 245 L HN 0.180 nan 8.230 nan 0.000 0.432 246 E N -0.582 119.605 120.200 -0.021 0.000 2.106 246 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 246 E C 2.037 178.577 176.600 -0.101 0.000 0.984 246 E CA 1.363 57.718 56.400 -0.074 0.000 0.806 246 E CB -0.039 29.622 29.700 -0.066 0.000 0.750 246 E HN 0.609 nan 8.360 nan 0.000 0.458 247 E N -0.007 120.132 120.200 -0.101 0.000 2.085 247 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 247 E C 2.143 178.483 176.600 -0.434 0.000 0.994 247 E CA 1.269 57.526 56.400 -0.238 0.000 0.801 247 E CB 0.050 29.654 29.700 -0.161 0.000 0.743 247 E HN 0.090 nan 8.360 nan 0.000 0.453 248 V N 1.587 121.332 119.914 -0.283 0.000 2.358 248 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 248 V C 2.133 178.028 176.094 -0.332 0.000 1.047 248 V CA 1.983 64.059 62.300 -0.373 0.000 1.035 248 V CB -0.587 31.133 31.823 -0.172 0.000 0.658 248 V HN 0.285 nan 8.190 nan 0.000 0.452 249 N N -0.394 118.180 118.700 -0.211 0.000 2.188 249 N HA -0.223 4.516 4.740 -0.002 0.000 0.184 249 N C 1.937 177.357 175.510 -0.149 0.000 1.018 249 N CA 1.651 54.585 53.050 -0.194 0.000 0.858 249 N CB -0.379 37.990 38.487 -0.197 0.000 0.989 249 N HN 0.650 nan 8.380 nan 0.000 0.426 250 H N -0.520 118.407 119.070 -0.239 0.000 2.289 250 H HA -0.120 4.435 4.556 -0.002 0.000 0.296 250 H C 1.600 176.806 175.328 -0.204 0.000 1.091 250 H CA 2.085 58.008 56.048 -0.208 0.000 1.274 250 H CB 0.035 29.666 29.762 -0.218 0.000 1.364 250 H HN 0.127 nan 8.280 nan 0.000 0.490 251 V N 1.942 121.670 119.914 -0.310 0.000 2.379 251 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 251 V C 2.753 178.722 176.094 -0.209 0.000 1.044 251 V CA 1.780 63.902 62.300 -0.296 0.000 1.036 251 V CB -0.483 31.192 31.823 -0.247 0.000 0.664 251 V HN 0.561 nan 8.190 nan 0.000 0.453 252 I N -2.276 118.175 120.570 -0.197 0.000 2.716 252 I HA -0.034 4.135 4.170 -0.002 0.000 0.259 252 I C 2.450 178.519 176.117 -0.079 0.000 1.172 252 I CA 1.510 62.753 61.300 -0.095 0.000 1.478 252 I CB -0.446 37.512 38.000 -0.070 0.000 1.104 252 I HN 0.202 nan 8.210 nan 0.000 0.439 253 S N 2.037 117.661 115.700 -0.125 0.000 2.356 253 S HA 0.010 4.479 4.470 -0.002 0.000 0.223 253 S C -0.134 174.408 174.600 -0.097 0.000 1.032 253 S CA 1.561 59.700 58.200 -0.102 0.000 1.005 253 S CB -1.095 62.038 63.200 -0.111 0.000 0.867 253 S HN 0.351 nan 8.310 nan 0.000 0.449 254 P HA -0.059 nan 4.420 nan 0.000 0.215 254 P C 1.362 178.567 177.300 -0.158 0.000 1.153 254 P CA 1.039 64.053 63.100 -0.143 0.000 0.853 254 P CB -0.148 31.448 31.700 -0.174 0.000 0.788 255 L N -1.651 119.482 121.223 -0.150 0.000 2.072 255 L HA -0.114 4.224 4.340 -0.002 0.000 0.205 255 L C 2.608 179.436 176.870 -0.070 0.000 1.079 255 L CA 1.127 55.847 54.840 -0.200 0.000 0.752 255 L CB -0.963 41.051 42.059 -0.075 0.000 0.906 255 L HN -0.098 nan 8.230 nan 0.000 0.436 256 L N -0.441 120.826 121.223 0.073 0.000 2.042 256 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 256 L C 2.255 179.184 176.870 0.099 0.000 1.076 256 L CA 1.134 56.088 54.840 0.189 0.000 0.749 256 L CB -0.690 41.439 42.059 0.116 0.000 0.893 256 L HN 0.301 nan 8.230 nan 0.000 0.432 257 D N 0.249 120.647 120.400 -0.003 0.000 2.123 257 D HA -0.174 4.465 4.640 -0.002 0.000 0.196 257 D C 2.184 178.453 176.300 -0.051 0.000 0.992 257 D CA 1.405 55.390 54.000 -0.025 0.000 0.833 257 D CB -0.112 40.658 40.800 -0.050 0.000 0.954 257 D HN 0.339 nan 8.370 nan 0.000 0.455 258 I N -0.496 119.993 120.570 -0.134 0.000 2.193 258 I HA -0.245 3.924 4.170 -0.002 0.000 0.240 258 I C 1.956 178.012 176.117 -0.101 0.000 1.084 258 I CA 0.888 62.078 61.300 -0.183 0.000 1.365 258 I CB -0.148 37.634 38.000 -0.364 0.000 1.064 258 I HN -0.034 nan 8.210 nan 0.000 0.410 259 Y N -0.323 119.870 120.300 -0.179 0.000 2.397 259 Y HA 0.137 4.685 4.550 -0.002 0.000 0.292 259 Y C 0.771 176.187 175.900 -0.807 0.000 1.115 259 Y CA -0.155 57.634 58.100 -0.519 0.000 1.208 259 Y CB -0.271 37.758 38.460 -0.719 0.000 1.046 259 Y HN 0.005 nan 8.280 nan 0.000 0.552 260 F N 1.623 121.622 119.950 0.083 0.000 2.542 260 F HA 0.397 4.922 4.527 -0.002 0.000 0.323 260 F C -2.507 173.301 175.800 0.013 0.000 1.411 260 F CA -2.566 55.431 58.000 -0.005 0.000 1.124 260 F CB 0.186 39.136 39.000 -0.084 0.000 1.331 260 F HN -0.196 nan 8.300 nan 0.000 0.560 261 P HA 0.043 nan 4.420 nan 0.000 0.272 261 P C -0.240 177.105 177.300 0.076 0.000 1.230 261 P CA -0.180 62.962 63.100 0.071 0.000 0.788 261 P CB 0.891 32.610 31.700 0.031 0.000 0.949 262 E N 0.321 120.553 120.200 0.053 0.000 2.452 262 E HA 0.205 4.554 4.350 -0.002 0.000 0.261 262 E C 1.163 177.790 176.600 0.045 0.000 0.987 262 E CA 0.561 56.988 56.400 0.046 0.000 0.926 262 E CB -0.466 29.250 29.700 0.028 0.000 0.934 262 E HN 0.814 nan 8.360 nan 0.000 0.452 263 G N 2.535 111.365 108.800 0.050 0.000 2.284 263 G HA2 -0.408 3.550 3.960 -0.002 0.000 0.230 263 G HA3 -0.408 3.550 3.960 -0.002 0.000 0.230 263 G C 1.191 176.128 174.900 0.061 0.000 1.021 263 G CA 0.386 45.514 45.100 0.048 0.000 0.619 263 G HN 0.650 nan 8.290 nan 0.000 0.510 264 S N 0.794 116.540 115.700 0.077 0.000 2.469 264 S HA 0.293 4.761 4.470 -0.002 0.000 0.238 264 S C 2.506 177.175 174.600 0.115 0.000 0.998 264 S CA 1.650 59.909 58.200 0.098 0.000 0.957 264 S CB -0.449 62.823 63.200 0.120 0.000 0.764 264 S HN 2.525 nan 8.310 nan 0.000 0.514 265 G N 0.951 109.814 108.800 0.105 0.000 2.153 265 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.252 265 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.252 265 G C -0.031 174.952 174.900 0.138 0.000 0.994 265 G CA 0.284 45.448 45.100 0.106 0.000 0.698 265 G HN 0.648 nan 8.290 nan 0.000 0.521 266 I N 1.186 121.860 120.570 0.173 0.000 2.291 266 I HA 0.230 4.399 4.170 -0.002 0.000 0.292 266 I C 0.821 177.026 176.117 0.146 0.000 1.064 266 I CA -0.386 61.045 61.300 0.218 0.000 1.269 266 I CB 1.232 39.423 38.000 0.318 0.000 1.418 266 I HN 0.254 nan 8.210 nan 0.000 0.485 267 Q N 6.665 126.538 119.800 0.121 0.000 2.297 267 Q HA 0.353 4.692 4.340 -0.002 0.000 0.267 267 Q C -0.843 175.190 176.000 0.055 0.000 1.006 267 Q CA -0.069 55.786 55.803 0.087 0.000 0.896 267 Q CB 0.834 29.623 28.738 0.085 0.000 1.186 267 Q HN 0.584 nan 8.270 nan 0.000 0.392 268 I N 6.222 126.815 120.570 0.038 0.000 2.392 268 I HA 0.402 4.571 4.170 -0.002 0.000 0.295 268 I C 0.053 176.189 176.117 0.032 0.000 0.985 268 I CA -0.798 60.496 61.300 -0.010 0.000 1.221 268 I CB 1.154 39.143 38.000 -0.018 0.000 1.366 268 I HN 0.641 nan 8.210 nan 0.000 0.467 269 I N 2.459 123.023 120.570 -0.010 0.000 3.042 269 I HA 0.833 5.001 4.170 -0.002 0.000 0.310 269 I C -0.484 175.642 176.117 0.015 0.000 1.117 269 I CA -0.400 60.917 61.300 0.029 0.000 1.003 269 I CB 2.440 40.366 38.000 -0.123 0.000 1.228 269 I HN 0.612 nan 8.210 nan 0.000 0.443 270 S N 1.279 117.021 115.700 0.069 0.000 2.651 270 S HA 0.544 5.013 4.470 -0.002 0.000 0.279 270 S C -0.799 173.818 174.600 0.029 0.000 1.148 270 S CA -0.806 57.436 58.200 0.070 0.000 0.837 270 S CB 1.888 65.167 63.200 0.132 0.000 1.138 270 S HN 0.767 nan 8.310 nan 0.000 0.478 271 E N 1.380 121.623 120.200 0.072 0.000 3.659 271 E HA 0.310 4.659 4.350 -0.002 0.000 0.217 271 E C -2.648 174.000 176.600 0.080 0.000 1.141 271 E CA -1.860 54.572 56.400 0.052 0.000 1.340 271 E CB 0.659 30.368 29.700 0.015 0.000 1.295 271 E HN 0.421 nan 8.360 nan 0.000 0.434 272 P HA 0.116 nan 4.420 nan 0.000 0.274 272 P C 0.392 177.831 177.300 0.232 0.000 1.231 272 P CA 0.089 63.246 63.100 0.095 0.000 0.790 272 P CB 1.702 33.193 31.700 -0.347 0.000 0.951 273 G N -0.402 108.568 108.800 0.283 0.000 2.522 273 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.177 273 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.177 273 G C 1.440 176.589 174.900 0.415 0.000 1.298 273 G CA 0.503 45.751 45.100 0.246 0.000 0.670 273 G HN 0.479 nan 8.290 nan 0.000 0.664 274 S N -0.410 115.462 115.700 0.288 0.000 2.400 274 S HA -0.167 4.302 4.470 -0.002 0.000 0.232 274 S C 1.996 176.767 174.600 0.285 0.000 1.025 274 S CA 1.857 60.214 58.200 0.262 0.000 0.993 274 S CB -0.476 62.850 63.200 0.210 0.000 0.808 274 S HN 0.429 nan 8.310 nan 0.000 0.478 275 Y N 0.832 121.245 120.300 0.189 0.000 2.069 275 Y HA -0.294 4.255 4.550 -0.002 0.000 0.278 275 Y C 1.803 177.732 175.900 0.048 0.000 1.175 275 Y CA 2.357 60.515 58.100 0.097 0.000 1.134 275 Y CB -0.765 37.688 38.460 -0.011 0.000 0.965 275 Y HN 0.392 nan 8.280 nan 0.000 0.498 276 Y N -1.070 119.372 120.300 0.237 0.000 2.286 276 Y HA -0.090 4.459 4.550 -0.002 0.000 0.293 276 Y C 2.514 178.443 175.900 0.049 0.000 1.124 276 Y CA 1.841 59.990 58.100 0.081 0.000 1.178 276 Y CB -0.323 38.237 38.460 0.167 0.000 1.010 276 Y HN 0.186 nan 8.280 nan 0.000 0.536 277 V N -5.602 114.506 119.914 0.323 0.000 3.570 277 V HA 0.089 4.208 4.120 -0.002 0.000 0.257 277 V C 2.001 178.264 176.094 0.281 0.000 1.272 277 V CA 0.835 63.314 62.300 0.297 0.000 1.079 277 V CB -0.089 31.905 31.823 0.285 0.000 0.829 277 V HN 0.165 nan 8.190 nan 0.000 0.454 278 S N 2.522 118.352 115.700 0.216 0.000 2.372 278 S HA -0.229 4.239 4.470 -0.002 0.000 0.227 278 S C 2.042 176.772 174.600 0.218 0.000 1.044 278 S CA 2.776 61.097 58.200 0.203 0.000 1.050 278 S CB -0.460 62.838 63.200 0.164 0.000 0.901 278 S HN 1.043 nan 8.310 nan 0.000 0.447 279 S N -0.058 115.736 115.700 0.158 0.000 2.556 279 S HA 0.479 4.948 4.470 -0.002 0.000 0.216 279 S C 1.617 176.280 174.600 0.105 0.000 0.970 279 S CA 0.472 58.751 58.200 0.133 0.000 0.912 279 S CB 0.211 63.461 63.200 0.082 0.000 0.790 279 S HN 0.543 nan 8.310 nan 0.000 0.504 280 A N 0.591 123.460 122.820 0.082 0.000 2.119 280 A HA 0.386 4.705 4.320 -0.002 0.000 0.217 280 A C 0.254 177.634 177.584 -0.340 0.000 1.153 280 A CA 0.393 52.358 52.037 -0.121 0.000 0.692 280 A CB -0.413 18.465 19.000 -0.203 0.000 0.799 280 A HN 0.543 nan 8.150 nan 0.000 0.458 281 F N -1.168 118.881 119.950 0.164 0.000 2.532 281 F HA 0.527 5.052 4.527 -0.002 0.000 0.321 281 F C 0.099 176.077 175.800 0.297 0.000 1.089 281 F CA -0.450 57.702 58.000 0.254 0.000 0.926 281 F CB 2.345 41.496 39.000 0.252 0.000 1.168 281 F HN -0.269 nan 8.300 nan 0.000 0.459 282 T N 3.788 118.648 114.554 0.510 0.000 2.861 282 T HA 0.582 4.930 4.350 -0.002 0.000 0.287 282 T C -1.549 173.338 174.700 0.313 0.000 1.003 282 T CA -0.518 61.803 62.100 0.368 0.000 0.977 282 T CB 1.758 70.778 68.868 0.253 0.000 0.996 282 T HN 0.418 nan 8.240 nan 0.000 0.448 283 L N 2.870 124.173 121.223 0.134 0.000 2.341 283 L HA 0.888 5.227 4.340 -0.002 0.000 0.278 283 L C -0.751 176.027 176.870 -0.153 0.000 1.005 283 L CA -0.634 54.041 54.840 -0.274 0.000 0.818 283 L CB 1.101 42.828 42.059 -0.553 0.000 1.259 283 L HN 0.762 nan 8.230 nan 0.000 0.418 284 A N 5.365 127.912 122.820 -0.456 0.000 2.303 284 A HA 0.759 5.078 4.320 -0.002 0.000 0.320 284 A C -0.888 176.642 177.584 -0.089 0.000 1.192 284 A CA -0.162 51.666 52.037 -0.350 0.000 0.821 284 A CB 1.094 19.492 19.000 -1.003 0.000 1.188 284 A HN 1.222 nan 8.150 nan 0.000 0.492 285 V N 1.335 121.364 119.914 0.192 0.000 2.914 285 V HA 0.786 4.905 4.120 -0.002 0.000 0.314 285 V C -0.648 175.402 176.094 -0.073 0.000 1.084 285 V CA -1.018 61.336 62.300 0.091 0.000 0.963 285 V CB 2.070 33.966 31.823 0.121 0.000 1.025 285 V HN 0.989 nan 8.190 nan 0.000 0.432 286 N N 2.238 120.707 118.700 -0.385 0.000 2.335 286 N HA 0.484 5.222 4.740 -0.002 0.000 0.304 286 N C -0.846 174.501 175.510 -0.272 0.000 1.135 286 N CA -0.781 51.902 53.050 -0.612 0.000 0.817 286 N CB 2.419 40.179 38.487 -1.210 0.000 1.294 286 N HN 0.801 nan 8.380 nan 0.000 0.497 287 I N 1.807 122.240 120.570 -0.229 0.000 2.436 287 I HA 0.048 4.217 4.170 -0.002 0.000 0.289 287 I C 1.629 177.711 176.117 -0.059 0.000 1.083 287 I CA -0.303 60.946 61.300 -0.086 0.000 1.372 287 I CB 0.488 38.426 38.000 -0.104 0.000 1.408 287 I HN 0.611 nan 8.210 nan 0.000 0.516 288 I N 3.490 124.073 120.570 0.023 0.000 3.854 288 I HA 0.569 4.738 4.170 -0.002 0.000 0.312 288 I C 0.710 176.862 176.117 0.058 0.000 1.273 288 I CA 0.029 61.341 61.300 0.020 0.000 1.298 288 I CB 0.307 38.318 38.000 0.018 0.000 1.071 288 I HN 0.502 nan 8.210 nan 0.000 0.428 289 A N 1.350 124.260 122.820 0.149 0.000 2.604 289 A HA 0.738 5.057 4.320 -0.002 0.000 0.295 289 A C -1.280 176.499 177.584 0.326 0.000 1.067 289 A CA -0.665 51.459 52.037 0.144 0.000 0.683 289 A CB 1.662 20.629 19.000 -0.055 0.000 1.281 289 A HN 0.206 nan 8.150 nan 0.000 0.407 290 K N 1.223 121.770 120.400 0.244 0.000 2.525 290 K HA 0.566 4.885 4.320 -0.002 0.000 0.254 290 K C -1.677 175.016 176.600 0.154 0.000 0.934 290 K CA -0.508 55.926 56.287 0.245 0.000 0.802 290 K CB 1.905 34.547 32.500 0.237 0.000 1.295 290 K HN 0.816 nan 8.250 nan 0.000 0.433 291 K N 4.048 124.523 120.400 0.125 0.000 2.443 291 K HA 0.319 4.638 4.320 -0.002 0.000 0.252 291 K C -1.066 175.572 176.600 0.062 0.000 0.933 291 K CA -0.671 55.671 56.287 0.091 0.000 0.792 291 K CB 1.963 34.535 32.500 0.120 0.000 1.185 291 K HN 0.382 nan 8.250 nan 0.000 0.425 312 F N 0.600 120.441 119.950 -0.181 0.000 2.508 312 F HA 0.647 5.173 4.527 -0.002 0.000 0.325 312 F C 0.180 175.684 175.800 -0.494 0.000 1.090 312 F CA -0.742 57.008 58.000 -0.416 0.000 0.945 312 F CB 2.445 41.051 39.000 -0.656 0.000 1.156 312 F HN 0.364 nan 8.300 nan 0.000 0.463 313 V N 3.308 123.048 119.914 -0.290 0.000 2.398 313 V HA 0.364 4.483 4.120 -0.002 0.000 0.286 313 V C -1.116 174.704 176.094 -0.456 0.000 1.026 313 V CA -0.953 61.166 62.300 -0.300 0.000 0.868 313 V CB 1.070 32.742 31.823 -0.251 0.000 0.982 313 V HN 0.496 nan 8.190 nan 0.000 0.443 314 Y N 3.582 123.846 120.300 -0.059 0.000 2.352 314 Y HA 0.593 5.142 4.550 -0.002 0.000 0.339 314 Y C -0.360 175.454 175.900 -0.144 0.000 0.992 314 Y CA -1.099 56.985 58.100 -0.026 0.000 1.100 314 Y CB 1.287 39.752 38.460 0.008 0.000 1.192 314 Y HN 0.535 nan 8.280 nan 0.000 0.458 315 Y N 3.488 123.922 120.300 0.224 0.000 2.326 315 Y HA 0.519 5.068 4.550 -0.002 0.000 0.337 315 Y C 0.195 176.165 175.900 0.117 0.000 1.023 315 Y CA -0.688 57.513 58.100 0.169 0.000 1.143 315 Y CB 0.925 39.445 38.460 0.100 0.000 1.183 315 Y HN 0.431 nan 8.280 nan 0.000 0.485 316 M N 2.382 122.102 119.600 0.199 0.000 2.706 316 M HA 0.275 4.754 4.480 -0.002 0.000 0.304 316 M C 0.632 176.988 176.300 0.093 0.000 1.217 316 M CA -0.921 54.441 55.300 0.104 0.000 0.922 316 M CB 1.042 33.675 32.600 0.056 0.000 1.637 316 M HN 0.649 nan 8.290 nan 0.000 0.492 317 N N -0.173 118.550 118.700 0.039 0.000 2.370 317 N HA 0.046 4.785 4.740 -0.002 0.000 0.198 317 N C -1.038 174.508 175.510 0.059 0.000 1.156 317 N CA 0.318 53.390 53.050 0.036 0.000 0.839 317 N CB 0.018 38.496 38.487 -0.015 0.000 0.989 317 N HN 0.563 nan 8.380 nan 0.000 0.468 318 D N -1.631 118.825 120.400 0.094 0.000 2.661 318 D HA 0.705 5.344 4.640 -0.002 0.000 0.228 318 D C -0.598 175.839 176.300 0.229 0.000 1.183 318 D CA -0.361 53.725 54.000 0.143 0.000 0.844 318 D CB 2.136 42.991 40.800 0.092 0.000 1.555 318 D HN 0.180 nan 8.370 nan 0.000 0.453 319 G N -0.436 108.525 108.800 0.269 0.000 2.753 319 G HA2 0.335 4.294 3.960 -0.002 0.000 0.303 319 G HA3 0.335 4.294 3.960 -0.002 0.000 0.303 319 G C 0.732 175.741 174.900 0.182 0.000 1.242 319 G CA 0.029 45.246 45.100 0.195 0.000 0.810 319 G HN 0.648 nan 8.290 nan 0.000 0.515 320 V N -2.047 117.839 119.914 -0.046 0.000 2.759 320 V HA 0.041 4.160 4.120 -0.002 0.000 0.256 320 V C 1.666 177.568 176.094 -0.321 0.000 1.080 320 V CA 1.501 63.673 62.300 -0.213 0.000 1.101 320 V CB -1.018 30.562 31.823 -0.406 0.000 0.698 320 V HN 0.510 nan 8.190 nan 0.000 0.477 321 Y N 1.720 122.040 120.300 0.033 0.000 2.470 321 Y HA 0.633 5.182 4.550 -0.002 0.000 0.284 321 Y C 1.732 177.669 175.900 0.063 0.000 1.188 321 Y CA 0.168 58.286 58.100 0.030 0.000 1.269 321 Y CB -0.047 38.449 38.460 0.061 0.000 1.094 321 Y HN 0.414 nan 8.280 nan 0.000 0.518 322 G N -1.474 107.423 108.800 0.163 0.000 2.890 322 G HA2 0.038 3.997 3.960 -0.002 0.000 0.199 322 G HA3 0.038 3.997 3.960 -0.002 0.000 0.199 322 G C 1.090 176.059 174.900 0.115 0.000 1.729 322 G CA 0.100 45.279 45.100 0.132 0.000 0.767 322 G HN 0.018 nan 8.290 nan 0.000 0.804 323 S N 0.441 116.121 115.700 -0.034 0.000 2.453 323 S HA 0.119 4.587 4.470 -0.002 0.000 0.231 323 S C 0.944 175.323 174.600 -0.368 0.000 1.005 323 S CA 0.699 58.766 58.200 -0.221 0.000 0.949 323 S CB -0.204 62.687 63.200 -0.516 0.000 0.774 323 S HN 0.273 nan 8.310 nan 0.000 0.510 324 F N 1.012 120.948 119.950 -0.024 0.000 2.750 324 F HA 0.481 5.007 4.527 -0.002 0.000 0.297 324 F C 1.639 177.401 175.800 -0.062 0.000 1.138 324 F CA -0.738 57.219 58.000 -0.073 0.000 1.346 324 F CB -0.481 38.419 39.000 -0.167 0.000 0.965 324 F HN 0.101 nan 8.300 nan 0.000 0.514 325 A N 0.037 122.917 122.820 0.100 0.000 2.019 325 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 325 A C 2.406 180.010 177.584 0.033 0.000 1.164 325 A CA 1.963 54.010 52.037 0.016 0.000 0.644 325 A CB -0.805 18.175 19.000 -0.033 0.000 0.805 325 A HN 0.416 nan 8.150 nan 0.000 0.449 326 S N -0.182 115.573 115.700 0.091 0.000 2.447 326 S HA -0.173 4.295 4.470 -0.002 0.000 0.233 326 S C 1.798 176.427 174.600 0.049 0.000 1.006 326 S CA 1.532 59.781 58.200 0.081 0.000 0.957 326 S CB -0.225 63.038 63.200 0.104 0.000 0.773 326 S HN 0.436 nan 8.310 nan 0.000 0.507 327 K N 1.582 122.009 120.400 0.045 0.000 2.063 327 K HA 0.062 4.380 4.320 -0.002 0.000 0.208 327 K C 0.781 177.357 176.600 -0.040 0.000 1.048 327 K CA 0.780 57.066 56.287 -0.001 0.000 0.928 327 K CB -1.105 31.371 32.500 -0.040 0.000 0.713 327 K HN 0.552 nan 8.250 nan 0.000 0.442 335 I N 4.273 124.928 120.570 0.142 0.000 2.433 335 I HA 0.626 4.794 4.170 -0.002 0.000 0.292 335 I C -2.926 173.140 176.117 -0.086 0.000 1.001 335 I CA -2.485 58.846 61.300 0.052 0.000 1.119 335 I CB 2.437 40.455 38.000 0.030 0.000 1.289 335 I HN -0.047 nan 8.210 nan 0.000 0.438 336 P HA 0.225 nan 4.420 nan 0.000 0.276 336 P C -1.197 175.905 177.300 -0.329 0.000 1.235 336 P CA 0.131 62.847 63.100 -0.641 0.000 0.772 336 P CB 0.717 32.074 31.700 -0.572 0.000 0.871 337 E N 2.661 122.675 120.200 -0.310 0.000 2.171 337 E HA 0.317 4.666 4.350 -0.002 0.000 0.271 337 E C -1.033 175.516 176.600 -0.085 0.000 0.916 337 E CA -1.012 55.307 56.400 -0.134 0.000 0.774 337 E CB 1.359 31.017 29.700 -0.070 0.000 1.128 337 E HN 0.066 nan 8.360 nan 0.000 0.403 338 V N 4.503 124.391 119.914 -0.043 0.000 2.585 338 V HA -0.046 4.073 4.120 -0.002 0.000 0.296 338 V C 1.102 177.233 176.094 0.061 0.000 1.035 338 V CA 0.368 62.671 62.300 0.005 0.000 1.084 338 V CB 0.651 32.468 31.823 -0.008 0.000 0.953 338 V HN 0.840 nan 8.190 nan 0.000 0.483 339 H N 4.482 123.577 119.070 0.042 0.000 2.372 339 H HA 0.031 4.586 4.556 -0.002 0.000 0.301 339 H C 1.313 176.672 175.328 0.052 0.000 1.065 339 H CA 1.199 57.282 56.048 0.059 0.000 1.364 339 H CB 0.204 30.035 29.762 0.115 0.000 1.406 339 H HN 0.714 nan 8.280 nan 0.000 0.521 348 L N 1.926 123.003 121.223 -0.243 0.000 2.309 348 L HA 0.649 4.988 4.340 -0.002 0.000 0.282 348 L C -0.190 176.475 176.870 -0.341 0.000 1.036 348 L CA -0.748 54.010 54.840 -0.137 0.000 0.806 348 L CB 0.971 43.013 42.059 -0.028 0.000 1.220 348 L HN 0.108 nan 8.230 nan 0.000 0.429 349 F N -0.893 119.153 119.950 0.161 0.000 2.538 349 F HA 0.394 4.920 4.527 -0.002 0.000 0.325 349 F C 0.607 176.495 175.800 0.146 0.000 1.066 349 F CA -1.041 57.059 58.000 0.167 0.000 0.946 349 F CB 1.749 40.919 39.000 0.284 0.000 1.199 349 F HN 0.365 nan 8.300 nan 0.000 0.473 350 T N 0.598 115.314 114.554 0.271 0.000 2.829 350 T HA 0.399 4.747 4.350 -0.002 0.000 0.293 350 T C -0.321 174.498 174.700 0.197 0.000 0.970 350 T CA -0.572 61.636 62.100 0.180 0.000 1.168 350 T CB -0.118 68.810 68.868 0.100 0.000 0.911 350 T HN 0.578 nan 8.240 nan 0.000 0.535 351 S N 1.905 117.722 115.700 0.195 0.000 2.569 351 S HA 0.743 5.212 4.470 -0.002 0.000 0.280 351 S C -0.440 174.239 174.600 0.131 0.000 1.111 351 S CA -1.238 57.068 58.200 0.177 0.000 0.887 351 S CB 1.915 65.317 63.200 0.336 0.000 1.095 351 S HN 0.872 nan 8.310 nan 0.000 0.476 352 S N 1.293 117.050 115.700 0.096 0.000 2.537 352 S HA 0.792 5.261 4.470 -0.002 0.000 0.301 352 S C -0.789 173.869 174.600 0.097 0.000 1.092 352 S CA -0.946 57.298 58.200 0.074 0.000 1.048 352 S CB 0.518 63.787 63.200 0.115 0.000 1.053 352 S HN 0.637 nan 8.310 nan 0.000 0.501 353 L N 1.715 122.929 121.223 -0.015 0.000 2.322 353 L HA 0.605 4.943 4.340 -0.002 0.000 0.281 353 L C -1.312 175.436 176.870 -0.204 0.000 1.014 353 L CA -0.510 54.327 54.840 -0.006 0.000 0.815 353 L CB 1.127 43.186 42.059 -0.000 0.000 1.247 353 L HN 0.715 nan 8.230 nan 0.000 0.421 354 W N 1.176 122.320 121.300 -0.259 0.000 2.781 354 W HA 0.666 5.325 4.660 -0.002 0.000 0.345 354 W C 0.606 177.059 176.519 -0.110 0.000 1.085 354 W CA -0.338 56.867 57.345 -0.234 0.000 1.198 354 W CB 1.811 31.049 29.460 -0.369 0.000 1.423 354 W HN 0.486 nan 8.180 nan 0.000 0.532 355 G N 1.877 110.766 108.800 0.149 0.000 2.651 355 G HA2 0.276 4.235 3.960 -0.002 0.000 0.260 355 G HA3 0.276 4.235 3.960 -0.002 0.000 0.260 355 G C -1.676 173.401 174.900 0.297 0.000 1.216 355 G CA -0.871 44.329 45.100 0.165 0.000 0.913 355 G HN 0.328 nan 8.290 nan 0.000 0.535 356 P HA -0.041 nan 4.420 nan 0.000 0.236 356 P C 1.659 179.073 177.300 0.190 0.000 1.177 356 P CA 1.183 64.404 63.100 0.201 0.000 0.773 356 P CB 0.262 32.047 31.700 0.142 0.000 0.878 357 S N -0.745 115.100 115.700 0.241 0.000 2.515 357 S HA -0.080 4.388 4.470 -0.002 0.000 0.231 357 S C 1.047 175.750 174.600 0.170 0.000 0.987 357 S CA 0.322 58.653 58.200 0.219 0.000 0.936 357 S CB -1.799 61.604 63.200 0.339 0.000 0.766 357 S HN 0.182 nan 8.310 nan 0.000 0.528 358 C N 1.878 121.286 119.300 0.180 0.000 3.447 358 C HA -0.145 4.314 4.460 -0.002 0.000 0.270 358 C C 0.159 175.232 174.990 0.140 0.000 1.417 358 C CA 0.738 59.835 59.018 0.132 0.000 2.101 358 C CB -3.021 24.719 27.740 0.001 0.000 1.375 358 C HN 0.785 nan 8.230 nan 0.000 0.564 359 D N -0.709 119.836 120.400 0.242 0.000 2.350 359 D HA 0.416 5.055 4.640 -0.002 0.000 0.245 359 D C 1.232 177.714 176.300 0.304 0.000 1.036 359 D CA -0.497 53.645 54.000 0.236 0.000 0.848 359 D CB 0.947 41.940 40.800 0.322 0.000 1.307 359 D HN 0.583 nan 8.370 nan 0.000 0.469 360 E N 2.802 123.140 120.200 0.231 0.000 2.267 360 E HA -0.177 4.172 4.350 -0.002 0.000 0.197 360 E C 1.168 177.910 176.600 0.237 0.000 0.998 360 E CA 0.884 57.452 56.400 0.280 0.000 0.830 360 E CB -0.136 29.660 29.700 0.160 0.000 0.751 360 E HN 0.526 nan 8.360 nan 0.000 0.491 361 L N 0.765 122.068 121.223 0.134 0.000 2.554 361 L HA 0.040 4.378 4.340 -0.002 0.000 0.226 361 L C 1.295 178.091 176.870 -0.124 0.000 1.137 361 L CA 0.258 55.082 54.840 -0.026 0.000 0.863 361 L CB 0.045 42.053 42.059 -0.085 0.000 0.985 361 L HN 0.038 nan 8.230 nan 0.000 0.451 362 D N 0.806 121.217 120.400 0.018 0.000 2.706 362 D HA 0.005 4.643 4.640 -0.002 0.000 0.236 362 D C 0.247 176.372 176.300 -0.291 0.000 1.231 362 D CA 0.085 54.062 54.000 -0.038 0.000 0.828 362 D CB 0.213 41.139 40.800 0.210 0.000 1.015 362 D HN 0.197 nan 8.370 nan 0.000 0.484 363 Q N 0.591 119.922 119.800 -0.782 0.000 2.314 363 Q HA 0.310 4.649 4.340 -0.002 0.000 0.259 363 Q C 0.390 175.939 176.000 -0.750 0.000 0.951 363 Q CA -0.378 54.571 55.803 -1.424 0.000 0.909 363 Q CB 1.306 28.787 28.738 -2.094 0.000 1.236 363 Q HN 0.180 nan 8.270 nan 0.000 0.444 364 I N 2.888 123.066 120.570 -0.654 0.000 2.947 364 I HA 0.076 4.244 4.170 -0.002 0.000 0.263 364 I C -0.110 175.801 176.117 -0.343 0.000 1.130 364 I CA 0.296 61.304 61.300 -0.487 0.000 1.448 364 I CB 1.095 38.683 38.000 -0.686 0.000 1.222 364 I HN 0.330 nan 8.210 nan 0.000 0.453 365 V N 1.442 121.173 119.914 -0.305 0.000 2.376 365 V HA 0.115 4.234 4.120 -0.002 0.000 0.287 365 V C 0.840 176.825 176.094 -0.183 0.000 1.015 365 V CA -0.474 61.730 62.300 -0.160 0.000 0.834 365 V CB 1.494 33.287 31.823 -0.051 0.000 1.001 365 V HN 0.260 nan 8.190 nan 0.000 0.428 366 E N 4.470 124.573 120.200 -0.160 0.000 2.051 366 E HA -0.091 4.258 4.350 -0.002 0.000 0.192 366 E C 0.696 177.274 176.600 -0.035 0.000 0.991 366 E CA 1.457 57.783 56.400 -0.122 0.000 0.799 366 E CB 0.288 29.930 29.700 -0.097 0.000 0.748 366 E HN 0.782 nan 8.360 nan 0.000 0.449 367 S N -0.956 114.737 115.700 -0.012 0.000 2.533 367 S HA 0.593 5.061 4.470 -0.002 0.000 0.271 367 S C -0.597 174.026 174.600 0.038 0.000 1.143 367 S CA -0.662 57.554 58.200 0.026 0.000 0.891 367 S CB 1.177 64.396 63.200 0.032 0.000 1.105 367 S HN 0.546 nan 8.310 nan 0.000 0.468 368 C N 1.121 120.462 119.300 0.068 0.000 3.318 368 C HA 0.811 5.270 4.460 -0.002 0.000 0.322 368 C C -1.363 173.690 174.990 0.105 0.000 1.398 368 C CA -1.195 57.866 59.018 0.072 0.000 1.339 368 C CB -0.206 27.572 27.740 0.062 0.000 1.668 368 C HN 0.981 nan 8.230 nan 0.000 0.462 369 L N 1.802 123.080 121.223 0.090 0.000 2.264 369 L HA 0.763 5.101 4.340 -0.002 0.000 0.289 369 L C -0.382 176.565 176.870 0.129 0.000 1.044 369 L CA -0.129 54.778 54.840 0.111 0.000 0.807 369 L CB 0.938 43.036 42.059 0.065 0.000 1.192 369 L HN 0.600 nan 8.230 nan 0.000 0.425 370 L N 4.791 126.140 121.223 0.210 0.000 2.466 370 L HA 0.567 4.906 4.340 -0.002 0.000 0.258 370 L C -2.375 174.672 176.870 0.296 0.000 0.973 370 L CA -1.930 53.027 54.840 0.195 0.000 0.826 370 L CB 3.034 45.202 42.059 0.181 0.000 1.372 370 L HN 0.340 nan 8.230 nan 0.000 0.409 371 P HA -0.006 nan 4.420 nan 0.000 0.270 371 P C -0.922 176.525 177.300 0.245 0.000 1.223 371 P CA -0.217 63.046 63.100 0.270 0.000 0.785 371 P CB 0.541 32.322 31.700 0.134 0.000 0.923 372 E N 1.329 121.673 120.200 0.240 0.000 2.384 372 E HA 0.206 4.555 4.350 -0.002 0.000 0.266 372 E C -0.922 175.565 176.600 -0.189 0.000 1.012 372 E CA -0.198 56.103 56.400 -0.164 0.000 0.901 372 E CB 0.013 29.509 29.700 -0.341 0.000 0.967 372 E HN 0.283 nan 8.360 nan 0.000 0.435 373 L N 3.519 124.566 121.223 -0.293 0.000 2.286 373 L HA 0.490 4.829 4.340 -0.002 0.000 0.265 373 L C -0.146 176.589 176.870 -0.224 0.000 1.012 373 L CA -1.057 53.571 54.840 -0.353 0.000 0.818 373 L CB 2.033 43.648 42.059 -0.740 0.000 1.337 373 L HN 0.644 nan 8.230 nan 0.000 0.438 374 N N -1.157 117.444 118.700 -0.165 0.000 2.335 374 N HA 0.443 5.181 4.740 -0.002 0.000 0.304 374 N C -1.145 174.322 175.510 -0.071 0.000 1.135 374 N CA -0.847 52.155 53.050 -0.080 0.000 0.817 374 N CB 2.344 40.803 38.487 -0.047 0.000 1.294 374 N HN 0.132 nan 8.380 nan 0.000 0.497 375 V N 1.374 121.276 119.914 -0.021 0.000 2.617 375 V HA 0.171 4.289 4.120 -0.002 0.000 0.304 375 V C 1.371 177.432 176.094 -0.054 0.000 1.040 375 V CA 1.679 63.966 62.300 -0.022 0.000 1.149 375 V CB 0.192 32.018 31.823 0.006 0.000 0.914 375 V HN 1.107 nan 8.190 nan 0.000 0.487 376 G N 3.801 112.535 108.800 -0.109 0.000 2.213 376 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.226 376 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.226 376 G C -0.096 174.698 174.900 -0.175 0.000 0.992 376 G CA -0.032 44.989 45.100 -0.131 0.000 0.632 376 G HN 0.664 nan 8.290 nan 0.000 0.511 377 D N -0.017 120.299 120.400 -0.140 0.000 2.339 377 D HA 0.511 5.150 4.640 -0.002 0.000 0.245 377 D C 0.062 176.271 176.300 -0.152 0.000 1.115 377 D CA 0.095 54.058 54.000 -0.062 0.000 0.917 377 D CB 0.470 41.230 40.800 -0.067 0.000 1.192 377 D HN 0.304 nan 8.370 nan 0.000 0.428 378 W N 1.000 122.310 121.300 0.016 0.000 2.469 378 W HA 0.510 5.169 4.660 -0.002 0.000 0.320 378 W C -0.249 176.274 176.519 0.006 0.000 1.086 378 W CA -0.600 56.748 57.345 0.005 0.000 1.211 378 W CB 0.773 30.208 29.460 -0.041 0.000 1.298 378 W HN -0.018 nan 8.180 nan 0.000 0.525 379 L N 4.905 126.262 121.223 0.224 0.000 2.354 379 L HA 0.594 4.933 4.340 -0.002 0.000 0.269 379 L C -0.470 176.460 176.870 0.100 0.000 1.005 379 L CA -1.264 53.627 54.840 0.084 0.000 0.819 379 L CB 1.518 43.581 42.059 0.008 0.000 1.311 379 L HN 0.155 nan 8.230 nan 0.000 0.423 380 I N 1.975 122.493 120.570 -0.086 0.000 2.436 380 I HA 0.388 4.557 4.170 -0.002 0.000 0.289 380 I C -0.932 175.079 176.117 -0.178 0.000 1.010 380 I CA -0.276 61.021 61.300 -0.004 0.000 1.098 380 I CB 1.505 39.544 38.000 0.065 0.000 1.266 380 I HN 0.358 nan 8.210 nan 0.000 0.434 381 F N 3.859 123.863 119.950 0.091 0.000 2.427 381 F HA 0.394 4.920 4.527 -0.002 0.000 0.348 381 F C 0.555 176.434 175.800 0.132 0.000 1.125 381 F CA -0.688 57.392 58.000 0.133 0.000 0.989 381 F CB 1.453 40.575 39.000 0.204 0.000 1.165 381 F HN 0.352 nan 8.300 nan 0.000 0.442 382 D N 1.227 121.779 120.400 0.254 0.000 2.387 382 D HA 0.130 4.768 4.640 -0.002 0.000 0.251 382 D C 0.428 176.877 176.300 0.248 0.000 1.141 382 D CA -0.034 54.098 54.000 0.220 0.000 0.987 382 D CB 0.788 41.679 40.800 0.152 0.000 1.116 382 D HN 0.605 nan 8.370 nan 0.000 0.491 383 N N 0.030 118.870 118.700 0.234 0.000 2.783 383 N HA -0.175 4.563 4.740 -0.002 0.000 0.247 383 N C -0.329 175.333 175.510 0.254 0.000 1.089 383 N CA 0.293 53.477 53.050 0.223 0.000 0.690 383 N CB -0.641 37.955 38.487 0.182 0.000 0.991 383 N HN 0.249 nan 8.380 nan 0.000 0.552 384 M N -0.857 118.936 119.600 0.322 0.000 2.560 384 M HA 0.335 4.813 4.480 -0.002 0.000 0.297 384 M C 1.821 178.320 176.300 0.331 0.000 1.201 384 M CA 0.579 56.072 55.300 0.323 0.000 0.973 384 M CB -0.338 32.475 32.600 0.354 0.000 1.401 384 M HN 0.366 nan 8.290 nan 0.000 0.497 385 G N 0.386 109.374 108.800 0.314 0.000 2.572 385 G HA2 0.246 4.205 3.960 -0.002 0.000 0.216 385 G HA3 0.246 4.205 3.960 -0.002 0.000 0.216 385 G C 0.540 175.437 174.900 -0.006 0.000 1.133 385 G CA 0.316 45.526 45.100 0.183 0.000 0.791 385 G HN 0.499 nan 8.290 nan 0.000 0.538 386 A N 0.261 123.130 122.820 0.083 0.000 2.317 386 A HA 0.545 4.863 4.320 -0.002 0.000 0.327 386 A C 0.158 177.768 177.584 0.043 0.000 1.178 386 A CA -0.302 51.772 52.037 0.061 0.000 0.817 386 A CB 0.503 19.574 19.000 0.117 0.000 1.189 386 A HN 0.277 nan 8.150 nan 0.000 0.489 387 D N 1.363 121.765 120.400 0.003 0.000 2.746 387 D HA -0.177 4.462 4.640 -0.002 0.000 0.236 387 D C 0.783 177.094 176.300 0.019 0.000 1.129 387 D CA 1.578 55.605 54.000 0.044 0.000 0.691 387 D CB -1.379 39.495 40.800 0.124 0.000 1.077 387 D HN 0.917 nan 8.370 nan 0.000 0.432 388 S N -1.863 113.723 115.700 -0.190 0.000 2.612 388 S HA 0.137 4.606 4.470 -0.002 0.000 0.278 388 S C 0.247 174.689 174.600 -0.263 0.000 1.082 388 S CA -0.470 57.663 58.200 -0.111 0.000 1.185 388 S CB 0.251 63.477 63.200 0.042 0.000 1.077 388 S HN 0.041 nan 8.310 nan 0.000 0.585 389 F N 4.863 124.424 119.950 -0.647 0.000 2.425 389 F HA 0.519 5.045 4.527 -0.002 0.000 0.354 389 F C 0.742 176.275 175.800 -0.445 0.000 1.162 389 F CA -0.970 56.720 58.000 -0.516 0.000 1.250 389 F CB -0.260 38.418 39.000 -0.536 0.000 1.579 389 F HN 0.203 nan 8.300 nan 0.000 0.589 390 H N 0.798 119.877 119.070 0.015 0.000 2.559 390 H HA 0.311 4.866 4.556 -0.002 0.000 0.343 390 H C 0.184 175.522 175.328 0.018 0.000 1.209 390 H CA -0.736 55.330 56.048 0.031 0.000 1.287 390 H CB 1.260 31.043 29.762 0.035 0.000 1.650 390 H HN 0.446 nan 8.280 nan 0.000 0.567 391 E N 1.308 121.603 120.200 0.157 0.000 2.314 391 E HA 0.341 4.690 4.350 -0.002 0.000 0.262 391 E C -2.614 174.018 176.600 0.052 0.000 1.093 391 E CA -1.977 54.476 56.400 0.089 0.000 0.908 391 E CB 0.224 29.972 29.700 0.081 0.000 1.091 391 E HN 0.166 nan 8.360 nan 0.000 0.425 392 P HA -0.008 nan 4.420 nan 0.000 0.268 392 P C -0.844 176.327 177.300 -0.214 0.000 1.204 392 P CA 0.246 63.348 63.100 0.004 0.000 0.768 392 P CB 0.830 32.640 31.700 0.183 0.000 0.842 393 S N 1.103 116.433 115.700 -0.617 0.000 2.656 393 S HA 0.653 5.121 4.470 -0.002 0.000 0.273 393 S C 0.993 174.673 174.600 -1.533 0.000 1.168 393 S CA -0.187 57.411 58.200 -1.003 0.000 0.817 393 S CB 1.036 63.972 63.200 -0.439 0.000 1.146 393 S HN 0.265 nan 8.310 nan 0.000 0.475 394 A N 0.425 122.457 122.820 -1.315 0.000 1.978 394 A HA 0.079 4.398 4.320 -0.002 0.000 0.220 394 A C 1.505 178.784 177.584 -0.509 0.000 1.170 394 A CA 1.617 53.189 52.037 -0.776 0.000 0.636 394 A CB -1.202 17.493 19.000 -0.508 0.000 0.810 394 A HN 0.771 nan 8.150 nan 0.000 0.448 395 F N 0.705 120.425 119.950 -0.384 0.000 2.407 395 F HA -0.038 4.487 4.527 -0.002 0.000 0.299 395 F C 1.537 177.204 175.800 -0.221 0.000 1.097 395 F CA 1.136 58.912 58.000 -0.372 0.000 1.422 395 F CB -0.536 38.116 39.000 -0.580 0.000 1.067 395 F HN 0.515 nan 8.300 nan 0.000 0.539 396 N N -1.442 117.228 118.700 -0.050 0.000 2.275 396 N HA 0.053 4.792 4.740 -0.002 0.000 0.236 396 N C -0.180 175.323 175.510 -0.013 0.000 1.154 396 N CA 0.131 53.197 53.050 0.026 0.000 0.866 396 N CB -0.333 38.192 38.487 0.063 0.000 1.093 396 N HN -0.056 nan 8.380 nan 0.000 0.515 397 D N -0.129 120.238 120.400 -0.054 0.000 2.811 397 D HA -0.266 4.373 4.640 -0.002 0.000 0.231 397 D C -0.833 175.579 176.300 0.186 0.000 1.157 397 D CA 0.539 54.587 54.000 0.080 0.000 0.716 397 D CB -1.519 39.337 40.800 0.093 0.000 1.077 397 D HN 0.422 nan 8.370 nan 0.000 0.428 398 F N -2.764 117.188 119.950 0.004 0.000 3.057 398 F HA -0.316 4.210 4.527 -0.002 0.000 0.287 398 F C 0.833 176.641 175.800 0.014 0.000 0.834 398 F CA 0.972 58.973 58.000 0.001 0.000 1.147 398 F CB -1.258 37.733 39.000 -0.016 0.000 1.245 398 F HN 0.146 nan 8.300 nan 0.000 0.509 399 Q N 0.827 120.689 119.800 0.103 0.000 2.312 399 Q HA 0.713 5.051 4.340 -0.002 0.000 0.263 399 Q C 0.152 176.186 176.000 0.057 0.000 0.995 399 Q CA -0.570 55.284 55.803 0.086 0.000 0.853 399 Q CB 2.643 31.425 28.738 0.073 0.000 1.300 399 Q HN 0.127 nan 8.270 nan 0.000 0.448 400 R N 1.388 121.917 120.500 0.048 0.000 2.771 400 R HA 0.585 4.924 4.340 -0.002 0.000 0.274 400 R C -2.472 173.835 176.300 0.012 0.000 0.987 400 R CA -2.155 53.957 56.100 0.021 0.000 0.908 400 R CB 0.812 31.120 30.300 0.012 0.000 1.213 400 R HN 0.384 nan 8.270 nan 0.000 0.468 401 P HA 0.061 nan 4.420 nan 0.000 0.267 401 P C -0.513 176.790 177.300 0.004 0.000 1.200 401 P CA 0.096 63.186 63.100 -0.015 0.000 0.772 401 P CB 0.470 32.064 31.700 -0.176 0.000 0.855 402 A N 2.848 125.688 122.820 0.034 0.000 2.429 402 A HA 0.315 4.634 4.320 -0.002 0.000 0.242 402 A C 0.018 177.433 177.584 -0.283 0.000 1.088 402 A CA 0.257 52.198 52.037 -0.160 0.000 0.784 402 A CB -0.363 18.512 19.000 -0.208 0.000 1.038 402 A HN 0.506 nan 8.150 nan 0.000 0.501 403 I N 0.585 120.834 120.570 -0.535 0.000 2.478 403 I HA 0.346 4.514 4.170 -0.002 0.000 0.287 403 I C -1.509 174.087 176.117 -0.867 0.000 1.042 403 I CA -0.129 60.880 61.300 -0.484 0.000 1.067 403 I CB 1.564 39.369 38.000 -0.326 0.000 1.233 403 I HN 0.572 nan 8.210 nan 0.000 0.431 404 Y N 5.612 125.704 120.300 -0.348 0.000 2.393 404 Y HA 0.638 5.187 4.550 -0.002 0.000 0.341 404 Y C -0.554 175.173 175.900 -0.288 0.000 0.988 404 Y CA -0.884 56.992 58.100 -0.372 0.000 1.078 404 Y CB 1.415 39.542 38.460 -0.555 0.000 1.203 404 Y HN 0.259 nan 8.280 nan 0.000 0.453 405 F N 3.327 123.457 119.950 0.300 0.000 2.522 405 F HA 0.771 5.297 4.527 -0.002 0.000 0.324 405 F C -0.207 175.732 175.800 0.231 0.000 1.077 405 F CA -1.135 57.001 58.000 0.226 0.000 0.944 405 F CB 1.939 41.059 39.000 0.200 0.000 1.175 405 F HN 0.431 nan 8.300 nan 0.000 0.468 406 M N 2.380 122.223 119.600 0.406 0.000 2.644 406 M HA 0.783 5.262 4.480 -0.002 0.000 0.273 406 M C -1.578 174.874 176.300 0.253 0.000 1.253 406 M CA -0.670 54.811 55.300 0.301 0.000 0.852 406 M CB 2.861 35.611 32.600 0.250 0.000 1.708 406 M HN 0.597 nan 8.290 nan 0.000 0.471 407 M N 1.382 121.122 119.600 0.232 0.000 2.534 407 M HA 0.602 5.081 4.480 -0.002 0.000 0.280 407 M C -1.150 175.259 176.300 0.182 0.000 1.217 407 M CA -0.471 54.944 55.300 0.190 0.000 0.893 407 M CB 2.671 35.411 32.600 0.234 0.000 1.730 407 M HN 1.135 nan 8.290 nan 0.000 0.483 408 S N 1.402 117.196 115.700 0.157 0.000 2.573 408 S HA 0.115 4.584 4.470 -0.002 0.000 0.277 408 S C 0.726 175.461 174.600 0.226 0.000 1.346 408 S CA -0.364 57.945 58.200 0.181 0.000 1.034 408 S CB 0.415 63.705 63.200 0.149 0.000 0.879 408 S HN 0.704 nan 8.310 nan 0.000 0.528 409 F N 2.542 122.577 119.950 0.141 0.000 2.154 409 F HA -0.177 4.349 4.527 -0.002 0.000 0.301 409 F C 2.665 178.640 175.800 0.291 0.000 1.087 409 F CA 2.135 60.254 58.000 0.198 0.000 1.274 409 F CB -0.544 38.525 39.000 0.114 0.000 1.009 409 F HN 0.801 nan 8.300 nan 0.000 0.485 410 S N -0.615 115.282 115.700 0.327 0.000 2.387 410 S HA -0.180 4.289 4.470 -0.002 0.000 0.226 410 S C 1.710 176.391 174.600 0.135 0.000 1.026 410 S CA 1.229 59.572 58.200 0.239 0.000 0.972 410 S CB -0.682 62.627 63.200 0.181 0.000 0.814 410 S HN 0.405 nan 8.310 nan 0.000 0.477 411 D N 0.827 121.289 120.400 0.102 0.000 2.149 411 D HA -0.104 4.535 4.640 -0.002 0.000 0.198 411 D C 1.336 177.608 176.300 -0.047 0.000 0.990 411 D CA 1.213 55.231 54.000 0.030 0.000 0.839 411 D CB -0.545 40.282 40.800 0.044 0.000 0.948 411 D HN 0.727 nan 8.370 nan 0.000 0.460 412 W N 0.627 121.778 121.300 -0.248 0.000 2.379 412 W HA -0.240 4.419 4.660 -0.002 0.000 0.307 412 W C 2.305 178.571 176.519 -0.422 0.000 1.200 412 W CA 1.079 58.146 57.345 -0.464 0.000 1.297 412 W CB -0.793 28.297 29.460 -0.615 0.000 1.140 412 W HN -0.009 nan 8.180 nan 0.000 0.507 413 Y N 1.834 121.820 120.300 -0.523 0.000 2.114 413 Y HA -0.305 4.243 4.550 -0.002 0.000 0.282 413 Y C 2.290 177.862 175.900 -0.546 0.000 1.165 413 Y CA 2.847 60.539 58.100 -0.681 0.000 1.148 413 Y CB -0.598 37.758 38.460 -0.173 0.000 0.972 413 Y HN 0.134 nan 8.280 nan 0.000 0.504 414 E N -0.523 119.540 120.200 -0.227 0.000 2.153 414 E HA -0.240 4.108 4.350 -0.002 0.000 0.194 414 E C 2.152 178.522 176.600 -0.383 0.000 0.988 414 E CA 1.472 57.727 56.400 -0.243 0.000 0.811 414 E CB -0.240 29.404 29.700 -0.095 0.000 0.746 414 E HN 0.585 nan 8.360 nan 0.000 0.466 415 M N 0.568 119.874 119.600 -0.490 0.000 2.236 415 M HA -0.154 4.325 4.480 -0.002 0.000 0.266 415 M C 2.566 178.516 176.300 -0.583 0.000 1.070 415 M CA 1.380 56.397 55.300 -0.471 0.000 1.137 415 M CB -0.059 32.242 32.600 -0.498 0.000 1.378 415 M HN 0.067 nan 8.290 nan 0.000 0.426 416 Q N 0.553 119.809 119.800 -0.907 0.000 2.124 416 Q HA -0.204 4.134 4.340 -0.002 0.000 0.202 416 Q C 0.915 176.532 176.000 -0.637 0.000 0.977 416 Q CA 2.160 57.441 55.803 -0.870 0.000 0.850 416 Q CB -0.252 27.681 28.738 -1.341 0.000 0.901 416 Q HN 0.368 nan 8.270 nan 0.000 0.429 417 D N 0.805 120.798 120.400 -0.677 0.000 2.178 417 D HA -0.030 4.609 4.640 -0.002 0.000 0.202 417 D C 1.583 177.703 176.300 -0.300 0.000 0.974 417 D CA 1.352 55.068 54.000 -0.473 0.000 0.841 417 D CB -0.116 40.393 40.800 -0.485 0.000 0.953 417 D HN 0.502 nan 8.370 nan 0.000 0.478 418 A N -0.306 122.345 122.820 -0.281 0.000 2.209 418 A HA 0.329 4.647 4.320 -0.002 0.000 0.212 418 A C 1.972 179.447 177.584 -0.182 0.000 1.158 418 A CA 1.175 53.095 52.037 -0.195 0.000 0.742 418 A CB -0.580 18.318 19.000 -0.169 0.000 0.790 418 A HN 0.276 nan 8.150 nan 0.000 0.472 419 G N -0.714 107.954 108.800 -0.221 0.000 2.184 419 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.264 419 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.264 419 G C 0.820 175.617 174.900 -0.170 0.000 0.975 419 G CA 0.496 45.487 45.100 -0.182 0.000 0.642 419 G HN 0.336 nan 8.290 nan 0.000 0.536 420 I N 2.201 122.651 120.570 -0.199 0.000 2.226 420 I HA -0.153 4.016 4.170 -0.002 0.000 0.245 420 I C 3.077 179.092 176.117 -0.171 0.000 1.100 420 I CA 2.611 63.803 61.300 -0.181 0.000 1.374 420 I CB -1.886 35.988 38.000 -0.209 0.000 1.057 420 I HN 0.540 nan 8.210 nan 0.000 0.413 421 T N -1.508 112.913 114.554 -0.223 0.000 2.977 421 T HA -0.082 4.267 4.350 -0.002 0.000 0.271 421 T C 1.666 176.332 174.700 -0.056 0.000 1.105 421 T CA 1.268 63.282 62.100 -0.143 0.000 1.116 421 T CB -0.545 68.187 68.868 -0.226 0.000 0.878 421 T HN 0.433 nan 8.240 nan 0.000 0.509 422 S N -0.133 115.517 115.700 -0.083 0.000 2.540 422 S HA 0.142 4.611 4.470 -0.002 0.000 0.218 422 S C 0.432 175.011 174.600 -0.036 0.000 0.977 422 S CA -0.482 57.692 58.200 -0.044 0.000 0.918 422 S CB -0.305 62.862 63.200 -0.054 0.000 0.806 422 S HN 0.429 nan 8.310 nan 0.000 0.496 423 D N 2.146 122.518 120.400 -0.048 0.000 2.488 423 D HA 0.269 4.907 4.640 -0.002 0.000 0.238 423 D C 1.347 177.640 176.300 -0.012 0.000 1.138 423 D CA 0.612 54.591 54.000 -0.035 0.000 0.873 423 D CB 1.324 42.093 40.800 -0.051 0.000 1.183 423 D HN 0.215 nan 8.370 nan 0.000 0.458 424 A N 4.369 127.185 122.820 -0.008 0.000 2.024 424 A HA -0.241 4.078 4.320 -0.002 0.000 0.220 424 A C 1.994 179.586 177.584 0.013 0.000 1.164 424 A CA 1.610 53.648 52.037 0.001 0.000 0.643 424 A CB -0.481 18.518 19.000 -0.002 0.000 0.806 424 A HN 0.681 nan 8.150 nan 0.000 0.451 425 M N -1.168 118.439 119.600 0.011 0.000 2.358 425 M HA 0.006 4.484 4.480 -0.002 0.000 0.264 425 M C 1.145 177.505 176.300 0.101 0.000 1.064 425 M CA 1.410 56.730 55.300 0.032 0.000 1.093 425 M CB -0.283 32.322 32.600 0.007 0.000 1.401 425 M HN 0.257 nan 8.290 nan 0.000 0.440 426 M N -0.035 119.622 119.600 0.095 0.000 2.493 426 M HA 0.102 4.581 4.480 -0.002 0.000 0.244 426 M C 1.292 177.714 176.300 0.202 0.000 1.182 426 M CA 0.340 55.770 55.300 0.217 0.000 0.981 426 M CB -1.009 31.624 32.600 0.056 0.000 1.551 426 M HN 0.388 nan 8.290 nan 0.000 0.476 427 K N 0.026 120.470 120.400 0.073 0.000 2.281 427 K HA -0.137 4.182 4.320 -0.002 0.000 0.203 427 K C 0.750 177.240 176.600 -0.183 0.000 1.046 427 K CA 1.655 57.918 56.287 -0.039 0.000 0.938 427 K CB -0.279 32.207 32.500 -0.022 0.000 0.737 427 K HN 0.381 nan 8.250 nan 0.000 0.458 428 N N -0.602 117.994 118.700 -0.175 0.000 2.280 428 N HA 0.140 4.878 4.740 -0.002 0.000 0.192 428 N C -0.931 174.192 175.510 -0.645 0.000 1.109 428 N CA -0.424 52.373 53.050 -0.421 0.000 0.855 428 N CB 0.241 38.337 38.487 -0.651 0.000 0.974 428 N HN 0.011 nan 8.380 nan 0.000 0.482 429 F N 0.543 120.201 119.950 -0.487 0.000 2.404 429 F HA 0.362 4.888 4.527 -0.002 0.000 0.345 429 F C -0.333 174.892 175.800 -0.958 0.000 1.110 429 F CA -0.589 57.092 58.000 -0.532 0.000 1.130 429 F CB 0.541 39.218 39.000 -0.538 0.000 1.129 429 F HN -0.164 nan 8.300 nan 0.000 0.500 430 F N 3.704 123.507 119.950 -0.246 0.000 2.460 430 F HA 0.453 4.979 4.527 -0.002 0.000 0.341 430 F C -0.825 174.829 175.800 -0.244 0.000 1.130 430 F CA -0.917 56.991 58.000 -0.153 0.000 0.962 430 F CB 0.871 39.835 39.000 -0.060 0.000 1.171 430 F HN 0.178 nan 8.300 nan 0.000 0.436 431 F N 2.604 122.648 119.950 0.157 0.000 2.420 431 F HA 0.750 5.275 4.527 -0.002 0.000 0.342 431 F C 0.272 176.037 175.800 -0.058 0.000 1.113 431 F CA -0.765 57.237 58.000 0.005 0.000 1.059 431 F CB 1.439 40.291 39.000 -0.246 0.000 1.128 431 F HN 0.504 nan 8.300 nan 0.000 0.475 432 A N 4.078 126.974 122.820 0.126 0.000 2.475 432 A HA 0.814 5.133 4.320 -0.002 0.000 0.301 432 A C -2.909 174.716 177.584 0.069 0.000 1.059 432 A CA -2.149 49.931 52.037 0.072 0.000 0.710 432 A CB 1.292 20.346 19.000 0.091 0.000 1.288 432 A HN 0.433 nan 8.150 nan 0.000 0.408 433 P HA 0.053 nan 4.420 nan 0.000 0.263 433 P C 0.563 177.904 177.300 0.067 0.000 1.175 433 P CA 0.494 63.643 63.100 0.083 0.000 0.761 433 P CB 0.592 32.322 31.700 0.049 0.000 0.794 434 S N 0.000 115.743 115.700 0.072 0.000 2.498 434 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 434 S CA 0.000 58.235 58.200 0.058 0.000 1.107 434 S CB 0.000 63.239 63.200 0.064 0.000 0.593 434 S HN 0.000 nan 8.310 nan 0.000 0.517