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 3ehm_1_A DATA FIRST_RESID 20 DATA SEQUENCE PLKYGARFXN XQQRVIPIGS PSLTTGPGND LQNTDLISSG NYIGYFGNNN DATA SEQUENCE NWGFNNEANW NFTDSRXNYA YQNFYSQIFL PWNEIYEIAK DSDSPSEQAI DATA SEQUENCE LEIANIVRNI AWLRATDVFG PIAYNSAGDG SIAPKFDSQE VVYRSXLADL DATA SEQUENCE SKSVELLNTI SYSVXAQYDL IYNGNVQNWV KLANSLXLRI VVRVHFIDET DATA SEQUENCE LAKEYITKAL DPKNGGVIED ISSEAKIKSS DKXPLLNSXL ASVNEYNETR DATA SEQUENCE XGATIWGYLD GYKDPRLSAY FTEGTYGSGS WAQTGYFPVA PTNSKSKSET DATA SEQUENCE SYSAKFASRP KVDSNSPLYW FRASETYFLK AEAALYNLIG GDPKTFYEQG DATA SEQUENCE INISFQEQGV SGVATYLSGT GKPTGLTGSN YKYGTYNHDL SIGNTSPKWD DATA SEQUENCE DYTGNLSKQE EQLQKIITQK YLALYPNAVE AWTEYRRTGF PYLXKPXDEA DATA SEQUENCE APGRIGASIE DCRVPERFRF APTAYNSNPN XAEIPTLLGG GDIGATKLWW DATA SEQUENCE VRSNRPKQPN 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.362 177.300 0.103 0.000 1.155 20 P CA 0.000 63.219 63.100 0.199 0.000 0.800 20 P CB 0.000 31.861 31.700 0.269 0.000 0.726 21 L N 0.898 122.151 121.223 0.049 0.000 2.079 21 L HA -0.181 4.159 4.340 0.000 0.000 0.210 21 L C 2.423 179.190 176.870 -0.173 0.000 1.081 21 L CA 2.029 56.859 54.840 -0.017 0.000 0.752 21 L CB -0.218 41.850 42.059 0.015 0.000 0.896 21 L HN 0.301 nan 8.230 nan 0.000 0.433 22 K N -1.019 119.226 120.400 -0.260 0.000 2.362 22 K HA -0.171 4.149 4.320 0.000 0.000 0.200 22 K C 1.425 177.739 176.600 -0.477 0.000 1.046 22 K CA 1.421 57.466 56.287 -0.402 0.000 0.952 22 K CB -0.236 31.939 32.500 -0.542 0.000 0.753 22 K HN 0.330 nan 8.250 nan 0.000 0.466 23 Y N 0.872 121.053 120.300 -0.199 0.000 2.524 23 Y HA 0.217 4.767 4.550 0.000 0.000 0.270 23 Y C 2.678 178.411 175.900 -0.278 0.000 1.094 23 Y CA -0.081 57.893 58.100 -0.209 0.000 1.276 23 Y CB 0.029 38.368 38.460 -0.202 0.000 1.130 23 Y HN 0.160 nan 8.280 nan 0.000 0.536 24 G N 1.053 109.570 108.800 -0.472 0.000 2.672 24 G HA2 -0.399 3.561 3.960 0.000 0.000 0.218 24 G HA3 -0.399 3.561 3.960 0.000 0.000 0.218 24 G C 1.921 176.581 174.900 -0.400 0.000 1.238 24 G CA 1.621 46.055 45.100 -1.111 0.000 0.791 24 G HN 0.438 nan 8.290 nan 0.000 0.606 25 A N 0.451 123.124 122.820 -0.246 0.000 1.908 25 A HA -0.066 4.254 4.320 0.000 0.000 0.218 25 A C 2.485 180.065 177.584 -0.007 0.000 1.181 25 A CA 1.980 53.982 52.037 -0.060 0.000 0.627 25 A CB -0.442 18.532 19.000 -0.042 0.000 0.818 25 A HN 0.412 nan 8.150 nan 0.000 0.445 26 R N -2.102 118.395 120.500 -0.005 0.000 2.081 26 R HA -0.027 4.313 4.340 0.000 0.000 0.235 26 R C 1.041 177.414 176.300 0.122 0.000 1.131 26 R CA 0.941 57.066 56.100 0.043 0.000 0.960 26 R CB -0.396 29.922 30.300 0.029 0.000 0.856 26 R HN 0.510 nan 8.270 nan 0.000 0.436 32 Q N 0.619 120.468 119.800 0.082 0.000 2.435 32 Q HA 0.093 4.433 4.340 0.000 0.000 0.207 32 Q C 1.475 177.516 176.000 0.068 0.000 0.956 32 Q CA 0.568 56.415 55.803 0.073 0.000 0.917 32 Q CB 0.353 29.108 28.738 0.029 0.000 0.997 32 Q HN 0.073 nan 8.270 nan 0.000 0.497 33 R N -0.317 120.216 120.500 0.054 0.000 2.189 33 R HA 0.053 4.393 4.340 0.000 0.000 0.203 33 R C 2.133 178.427 176.300 -0.011 0.000 1.012 33 R CA 0.345 56.457 56.100 0.020 0.000 1.015 33 R CB -0.382 29.930 30.300 0.020 0.000 0.938 33 R HN 0.106 nan 8.270 nan 0.000 0.472 34 V N 1.657 121.544 119.914 -0.044 0.000 2.250 34 V HA -0.187 3.933 4.120 0.000 0.000 0.250 34 V C 1.388 177.418 176.094 -0.106 0.000 1.060 34 V CA 1.617 63.795 62.300 -0.204 0.000 1.030 34 V CB -0.215 31.203 31.823 -0.675 0.000 0.643 34 V HN 0.163 nan 8.190 nan 0.000 0.445 35 I N 0.391 120.965 120.570 0.006 0.000 2.468 35 I HA 0.329 4.499 4.170 0.000 0.000 0.284 35 I C -2.730 173.409 176.117 0.037 0.000 1.038 35 I CA -2.037 59.284 61.300 0.034 0.000 1.083 35 I CB 2.065 40.140 38.000 0.124 0.000 1.223 35 I HN 0.085 nan 8.210 nan 0.000 0.443 36 P HA 0.067 nan 4.420 nan 0.000 0.255 36 P C -0.690 176.605 177.300 -0.009 0.000 1.151 36 P CA 0.835 63.916 63.100 -0.032 0.000 0.767 36 P CB 0.342 31.992 31.700 -0.084 0.000 0.736 37 I N 2.143 122.716 120.570 0.004 0.000 2.882 37 I HA 0.719 4.889 4.170 0.000 0.000 0.298 37 I C -0.634 175.483 176.117 0.001 0.000 1.462 37 I CA -0.417 60.880 61.300 -0.004 0.000 1.000 37 I CB 2.092 40.087 38.000 -0.009 0.000 1.340 37 I HN 0.507 nan 8.210 nan 0.000 0.462 38 G N 2.366 111.163 108.800 -0.006 0.000 2.645 38 G HA2 0.424 4.384 3.960 0.000 0.000 0.292 38 G HA3 0.424 4.384 3.960 0.000 0.000 0.292 38 G C -1.393 173.503 174.900 -0.006 0.000 1.415 38 G CA -0.380 44.720 45.100 -0.000 0.000 0.785 38 G HN 0.659 nan 8.290 nan 0.000 0.483 39 S N -0.259 115.441 115.700 -0.000 0.000 2.558 39 S HA 0.209 4.679 4.470 0.000 0.000 0.288 39 S C -0.976 173.621 174.600 -0.005 0.000 1.318 39 S CA -0.286 57.913 58.200 -0.002 0.000 1.056 39 S CB 1.025 64.228 63.200 0.006 0.000 0.853 39 S HN 0.213 nan 8.310 nan 0.000 0.505 40 P HA -0.101 nan 4.420 nan 0.000 0.219 40 P C 1.559 178.856 177.300 -0.005 0.000 1.146 40 P CA 1.392 64.485 63.100 -0.012 0.000 0.808 40 P CB -0.109 31.583 31.700 -0.014 0.000 0.779 41 S N -1.019 114.681 115.700 0.000 0.000 2.474 41 S HA -0.073 4.397 4.470 0.000 0.000 0.235 41 S C 1.538 176.144 174.600 0.010 0.000 0.997 41 S CA 0.851 59.054 58.200 0.005 0.000 0.949 41 S CB -1.364 61.841 63.200 0.008 0.000 0.766 41 S HN 0.137 nan 8.310 nan 0.000 0.517 42 L N 2.382 123.612 121.223 0.011 0.000 2.629 42 L HA 0.121 4.461 4.340 0.000 0.000 0.230 42 L C 1.765 178.646 176.870 0.018 0.000 1.151 42 L CA 0.376 55.227 54.840 0.019 0.000 0.924 42 L CB -1.442 40.631 42.059 0.023 0.000 1.137 42 L HN 0.657 nan 8.230 nan 0.000 0.457 43 T N -2.443 112.115 114.554 0.007 0.000 13.588 43 T HA -0.463 3.887 4.350 0.000 0.000 0.411 43 T C 1.289 175.986 174.700 -0.006 0.000 1.448 43 T CA 2.276 64.375 62.100 -0.002 0.000 2.302 43 T CB -1.420 67.451 68.868 0.006 0.000 2.729 43 T HN 0.404 nan 8.240 nan 0.000 0.423 44 T N -0.108 114.451 114.554 0.008 0.000 3.148 44 T HA 0.440 4.790 4.350 0.000 0.000 0.253 44 T C 2.173 176.920 174.700 0.079 0.000 1.134 44 T CA 1.211 63.322 62.100 0.018 0.000 1.051 44 T CB -0.840 68.057 68.868 0.048 0.000 0.959 44 T HN 1.143 nan 8.240 nan 0.000 0.525 45 G N 2.973 111.817 108.800 0.073 0.000 2.628 45 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 45 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 45 G C -0.581 174.374 174.900 0.091 0.000 1.240 45 G CA 0.893 46.047 45.100 0.090 0.000 0.792 45 G HN 0.453 nan 8.290 nan 0.000 0.593 46 P HA -0.022 nan 4.420 nan 0.000 0.219 46 P C 2.009 179.326 177.300 0.029 0.000 1.146 46 P CA 1.634 64.754 63.100 0.034 0.000 0.808 46 P CB -0.389 31.319 31.700 0.013 0.000 0.779 47 G N -0.448 108.373 108.800 0.036 0.000 2.408 47 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 47 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 47 G C 1.536 176.499 174.900 0.105 0.000 1.150 47 G CA 0.517 45.638 45.100 0.034 0.000 0.776 47 G HN 0.218 nan 8.290 nan 0.000 0.542 48 N N 1.328 120.133 118.700 0.174 0.000 2.188 48 N HA -0.067 4.673 4.740 0.000 0.000 0.184 48 N C 1.683 177.309 175.510 0.194 0.000 1.018 48 N CA 1.235 54.426 53.050 0.235 0.000 0.858 48 N CB -0.280 38.360 38.487 0.255 0.000 0.989 48 N HN 0.213 nan 8.380 nan 0.000 0.426 49 D N 0.624 121.095 120.400 0.118 0.000 2.117 49 D HA -0.100 4.540 4.640 0.000 0.000 0.197 49 D C 2.005 178.215 176.300 -0.150 0.000 0.987 49 D CA 0.388 54.336 54.000 -0.086 0.000 0.829 49 D CB -0.410 40.335 40.800 -0.090 0.000 0.961 49 D HN 0.111 nan 8.370 nan 0.000 0.460 50 L N 0.852 122.030 121.223 -0.076 0.000 2.131 50 L HA -0.149 4.191 4.340 0.000 0.000 0.210 50 L C 2.101 178.924 176.870 -0.079 0.000 1.092 50 L CA 1.544 56.331 54.840 -0.088 0.000 0.759 50 L CB -0.360 41.663 42.059 -0.061 0.000 0.903 50 L HN -0.003 nan 8.230 nan 0.000 0.435 51 Q N -0.727 119.051 119.800 -0.036 0.000 2.050 51 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 51 Q C 2.108 178.069 176.000 -0.065 0.000 0.980 51 Q CA 1.851 57.635 55.803 -0.032 0.000 0.840 51 Q CB -0.328 28.430 28.738 0.033 0.000 0.898 51 Q HN 0.693 nan 8.270 nan 0.000 0.424 52 N N -0.416 118.243 118.700 -0.068 0.000 2.166 52 N HA -0.151 4.589 4.740 0.000 0.000 0.186 52 N C 1.759 177.249 175.510 -0.033 0.000 1.019 52 N CA 1.862 54.871 53.050 -0.068 0.000 0.856 52 N CB 0.155 38.501 38.487 -0.234 0.000 0.993 52 N HN 0.306 nan 8.380 nan 0.000 0.426 53 T N -3.302 111.151 114.554 -0.167 0.000 2.939 53 T HA 0.090 4.440 4.350 0.000 0.000 0.254 53 T C 0.896 175.619 174.700 0.038 0.000 1.041 53 T CA 0.965 62.961 62.100 -0.173 0.000 1.142 53 T CB 0.097 68.622 68.868 -0.572 0.000 0.874 53 T HN 0.043 nan 8.240 nan 0.000 0.452 54 D N 0.307 120.700 120.400 -0.013 0.000 2.766 54 D HA 0.356 4.996 4.640 0.000 0.000 0.284 54 D C 2.075 178.414 176.300 0.066 0.000 1.050 54 D CA 0.062 54.095 54.000 0.055 0.000 0.945 54 D CB 0.093 40.946 40.800 0.088 0.000 1.272 54 D HN 0.216 nan 8.370 nan 0.000 0.482 55 L N 1.087 122.280 121.223 -0.049 0.000 2.007 55 L HA 0.044 4.384 4.340 0.000 0.000 0.205 55 L C 2.328 179.184 176.870 -0.023 0.000 1.073 55 L CA 1.119 55.866 54.840 -0.155 0.000 0.744 55 L CB -0.612 41.278 42.059 -0.281 0.000 0.898 55 L HN 0.121 nan 8.230 nan 0.000 0.435 56 I N -3.078 117.456 120.570 -0.061 0.000 3.860 56 I HA 0.062 4.232 4.170 0.000 0.000 0.319 56 I C 1.950 177.960 176.117 -0.178 0.000 1.279 56 I CA 0.336 61.605 61.300 -0.052 0.000 1.220 56 I CB 0.132 38.023 38.000 -0.183 0.000 1.027 56 I HN 0.223 nan 8.210 nan 0.000 0.428 57 S N 1.534 117.046 115.700 -0.314 0.000 2.965 57 S HA 0.093 4.563 4.470 0.000 0.000 0.165 57 S C 1.957 175.657 174.600 -1.501 0.000 0.735 57 S CA 0.509 58.246 58.200 -0.772 0.000 0.985 57 S CB -0.737 62.321 63.200 -0.237 0.000 0.675 57 S HN 0.501 nan 8.310 nan 0.000 0.592 58 S N 2.171 117.201 115.700 -1.116 0.000 2.368 58 S HA -0.087 4.383 4.470 0.000 0.000 0.226 58 S C 2.139 176.429 174.600 -0.517 0.000 1.044 58 S CA 1.628 59.235 58.200 -0.989 0.000 1.062 58 S CB -1.945 61.037 63.200 -0.363 0.000 0.931 58 S HN 0.934 nan 8.310 nan 0.000 0.440 59 G N 2.149 110.853 108.800 -0.160 0.000 2.448 59 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 59 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 59 G C 1.407 176.377 174.900 0.116 0.000 1.127 59 G CA 1.011 46.178 45.100 0.112 0.000 0.766 59 G HN 0.700 nan 8.290 nan 0.000 0.552 60 N N -0.345 118.362 118.700 0.012 0.000 2.207 60 N HA -0.070 4.670 4.740 0.000 0.000 0.182 60 N C 1.918 177.490 175.510 0.104 0.000 1.020 60 N CA 1.036 54.143 53.050 0.094 0.000 0.858 60 N CB -0.479 38.049 38.487 0.069 0.000 0.991 60 N HN 0.535 nan 8.380 nan 0.000 0.427 61 Y N 0.943 121.209 120.300 -0.058 0.000 2.097 61 Y HA -0.158 4.392 4.550 -0.000 0.000 0.282 61 Y C 2.079 177.926 175.900 -0.089 0.000 1.152 61 Y CA 1.037 59.071 58.100 -0.109 0.000 1.136 61 Y CB -0.382 37.799 38.460 -0.465 0.000 0.975 61 Y HN 0.185 nan 8.280 nan 0.000 0.498 62 I N -2.135 118.445 120.570 0.017 0.000 3.684 62 I HA 0.366 4.536 4.170 0.000 0.000 0.304 62 I C 1.357 177.550 176.117 0.126 0.000 1.278 62 I CA 0.816 62.117 61.300 0.000 0.000 1.272 62 I CB -0.400 37.596 38.000 -0.006 0.000 1.029 62 I HN 0.300 nan 8.210 nan 0.000 0.458 63 G N 1.034 109.920 108.800 0.142 0.000 2.136 63 G HA2 -0.324 3.636 3.960 0.000 0.000 0.242 63 G HA3 -0.324 3.636 3.960 0.000 0.000 0.242 63 G C 0.513 175.592 174.900 0.299 0.000 0.989 63 G CA 0.494 45.729 45.100 0.225 0.000 0.682 63 G HN 0.626 nan 8.290 nan 0.000 0.522 64 Y N -1.119 119.168 120.300 -0.022 0.000 2.263 64 Y HA 0.266 4.816 4.550 -0.000 0.000 0.292 64 Y C 1.369 177.014 175.900 -0.424 0.000 1.130 64 Y CA 0.725 58.639 58.100 -0.310 0.000 1.179 64 Y CB 0.145 38.166 38.460 -0.732 0.000 0.998 64 Y HN 0.315 nan 8.280 nan 0.000 0.532 65 F N -1.287 118.901 119.950 0.396 0.000 2.631 65 F HA 0.644 5.171 4.527 0.000 0.000 0.328 65 F C 0.358 176.276 175.800 0.197 0.000 1.067 65 F CA -1.159 57.012 58.000 0.285 0.000 0.969 65 F CB 1.596 40.751 39.000 0.257 0.000 1.332 65 F HN -0.333 nan 8.300 nan 0.000 0.490 66 G N 0.513 109.542 108.800 0.382 0.000 2.617 66 G HA2 0.433 4.393 3.960 0.000 0.000 0.306 66 G HA3 0.433 4.393 3.960 0.000 0.000 0.306 66 G C -1.761 173.278 174.900 0.232 0.000 1.360 66 G CA -0.869 44.381 45.100 0.250 0.000 0.983 66 G HN 0.456 nan 8.290 nan 0.000 0.496 67 N N 1.036 119.868 118.700 0.220 0.000 2.455 67 N HA 0.120 4.860 4.740 0.000 0.000 0.280 67 N C -0.354 175.186 175.510 0.050 0.000 1.055 67 N CA -0.535 52.640 53.050 0.208 0.000 0.961 67 N CB 1.961 40.686 38.487 0.398 0.000 1.121 67 N HN 0.561 nan 8.380 nan 0.000 0.476 68 N N 2.122 120.795 118.700 -0.046 0.000 3.250 68 N HA 0.112 4.852 4.740 0.000 0.000 0.307 68 N C -1.152 174.184 175.510 -0.291 0.000 1.355 68 N CA -0.128 52.831 53.050 -0.151 0.000 1.192 68 N CB -0.666 37.724 38.487 -0.161 0.000 1.478 68 N HN 0.687 nan 8.380 nan 0.000 0.543 69 N N -0.325 118.151 118.700 -0.372 0.000 4.046 69 N HA 0.015 4.755 4.740 0.000 0.000 0.217 69 N C -1.074 174.113 175.510 -0.539 0.000 1.317 69 N CA -0.404 52.226 53.050 -0.699 0.000 0.871 69 N CB 0.292 37.913 38.487 -1.442 0.000 1.461 69 N HN 0.213 nan 8.380 nan 0.000 0.489 70 N N 0.438 118.854 118.700 -0.472 0.000 2.118 70 N HA 0.097 4.837 4.740 0.000 0.000 0.226 70 N C -0.477 175.056 175.510 0.038 0.000 1.305 70 N CA -0.109 52.873 53.050 -0.114 0.000 0.890 70 N CB 0.086 38.391 38.487 -0.303 0.000 1.118 70 N HN 0.715 nan 8.380 nan 0.000 0.511 71 W N 1.583 122.785 121.300 -0.164 0.000 5.692 71 W HA -0.206 4.454 4.660 0.000 0.000 0.371 71 W C 1.122 177.532 176.519 -0.182 0.000 1.354 71 W CA 0.887 58.156 57.345 -0.128 0.000 0.955 71 W CB -2.060 27.374 29.460 -0.043 0.000 2.465 71 W HN 0.567 nan 8.180 nan 0.000 1.554 72 G N -0.424 108.227 108.800 -0.248 0.000 2.233 72 G HA2 -0.225 3.735 3.960 0.000 0.000 0.270 72 G HA3 -0.225 3.735 3.960 0.000 0.000 0.270 72 G C 0.261 175.044 174.900 -0.196 0.000 1.011 72 G CA 0.192 45.098 45.100 -0.325 0.000 0.762 72 G HN 0.698 nan 8.290 nan 0.000 0.511 73 F N -2.129 117.914 119.950 0.156 0.000 3.093 73 F HA -0.214 4.313 4.527 0.000 0.000 0.287 73 F C 1.131 177.005 175.800 0.123 0.000 0.882 73 F CA 1.067 59.147 58.000 0.133 0.000 1.063 73 F CB -2.329 36.712 39.000 0.069 0.000 1.097 73 F HN 0.470 nan 8.300 nan 0.000 0.604 74 N N -0.036 118.809 118.700 0.240 0.000 2.236 74 N HA 0.086 4.826 4.740 0.000 0.000 0.196 74 N C 0.492 176.087 175.510 0.141 0.000 1.114 74 N CA 0.333 53.488 53.050 0.174 0.000 0.859 74 N CB 0.247 38.815 38.487 0.135 0.000 0.982 74 N HN 0.584 nan 8.380 nan 0.000 0.493 75 N N -0.881 117.911 118.700 0.152 0.000 3.278 75 N HA 0.014 4.754 4.740 0.000 0.000 0.307 75 N C 0.572 176.184 175.510 0.170 0.000 1.551 75 N CA -0.665 52.436 53.050 0.085 0.000 0.794 75 N CB 0.345 38.774 38.487 -0.097 0.000 1.770 75 N HN -0.161 nan 8.380 nan 0.000 0.612 76 E N -0.591 119.712 120.200 0.170 0.000 2.267 76 E HA -0.179 4.171 4.350 0.000 0.000 0.197 76 E C 1.323 178.199 176.600 0.460 0.000 0.998 76 E CA 1.449 58.087 56.400 0.397 0.000 0.830 76 E CB -0.625 29.213 29.700 0.230 0.000 0.751 76 E HN 0.608 nan 8.360 nan 0.000 0.491 77 A N 1.919 124.867 122.820 0.212 0.000 1.940 77 A HA -0.159 4.161 4.320 0.000 0.000 0.219 77 A C 1.771 179.702 177.584 0.579 0.000 1.176 77 A CA 1.449 53.660 52.037 0.291 0.000 0.631 77 A CB -0.411 18.660 19.000 0.118 0.000 0.814 77 A HN 0.294 nan 8.150 nan 0.000 0.446 78 N N -2.125 116.888 118.700 0.521 0.000 2.328 78 N HA 0.119 4.859 4.740 0.000 0.000 0.247 78 N C -0.991 174.771 175.510 0.420 0.000 1.165 78 N CA -0.050 53.276 53.050 0.460 0.000 0.873 78 N CB 0.339 39.087 38.487 0.436 0.000 1.125 78 N HN 0.553 nan 8.380 nan 0.000 0.513 79 W N 0.026 121.377 121.300 0.084 0.000 3.456 79 W HA -0.206 4.454 4.660 0.000 0.000 0.314 79 W C 0.120 176.315 176.519 -0.540 0.000 1.192 79 W CA -0.244 56.920 57.345 -0.302 0.000 0.654 79 W CB -2.846 26.416 29.460 -0.330 0.000 2.251 79 W HN 0.205 nan 8.180 nan 0.000 1.360 80 N N 1.050 119.772 118.700 0.037 0.000 2.645 80 N HA 0.265 5.005 4.740 0.000 0.000 0.233 80 N C -0.305 175.298 175.510 0.155 0.000 1.058 80 N CA -0.601 52.464 53.050 0.025 0.000 0.942 80 N CB -0.008 38.551 38.487 0.121 0.000 1.210 80 N HN -0.203 nan 8.380 nan 0.000 0.512 81 F N 2.595 122.579 119.950 0.057 0.000 2.652 81 F HA 0.081 4.608 4.527 0.000 0.000 0.352 81 F C 1.414 177.216 175.800 0.003 0.000 1.259 81 F CA -0.955 57.028 58.000 -0.028 0.000 1.249 81 F CB -1.244 37.726 39.000 -0.050 0.000 1.628 81 F HN 0.222 nan 8.300 nan 0.000 0.654 82 T N -3.021 111.646 114.554 0.187 0.000 2.802 82 T HA 0.015 4.365 4.350 0.000 0.000 0.305 82 T C 1.230 175.998 174.700 0.113 0.000 1.053 82 T CA -0.395 61.780 62.100 0.125 0.000 1.058 82 T CB 1.040 69.965 68.868 0.094 0.000 0.988 82 T HN 0.405 nan 8.240 nan 0.000 0.539 83 D N 0.655 121.113 120.400 0.097 0.000 2.104 83 D HA -0.176 4.464 4.640 0.000 0.000 0.194 83 D C 2.362 178.720 176.300 0.097 0.000 0.994 83 D CA 2.160 56.218 54.000 0.096 0.000 0.830 83 D CB -0.203 40.641 40.800 0.074 0.000 0.959 83 D HN 0.706 nan 8.370 nan 0.000 0.452 84 S N -0.286 115.460 115.700 0.076 0.000 2.368 84 S HA -0.089 4.381 4.470 0.000 0.000 0.225 84 S C 1.321 175.981 174.600 0.100 0.000 1.030 84 S CA 0.330 58.569 58.200 0.066 0.000 0.999 84 S CB -0.258 62.956 63.200 0.023 0.000 0.844 84 S HN 0.049 nan 8.310 nan 0.000 0.459 88 Y N 2.673 123.075 120.300 0.170 0.000 2.181 88 Y HA 0.195 4.745 4.550 0.000 0.000 0.288 88 Y C 2.410 178.438 175.900 0.213 0.000 1.146 88 Y CA 2.276 60.465 58.100 0.149 0.000 1.164 88 Y CB -0.701 37.807 38.460 0.080 0.000 0.982 88 Y HN 0.289 nan 8.280 nan 0.000 0.515 89 A N -0.830 122.176 122.820 0.310 0.000 1.902 89 A HA -0.246 4.074 4.320 0.000 0.000 0.217 89 A C 2.180 180.164 177.584 0.667 0.000 1.181 89 A CA 1.604 53.897 52.037 0.427 0.000 0.623 89 A CB -1.573 17.791 19.000 0.608 0.000 0.818 89 A HN 0.624 nan 8.150 nan 0.000 0.443 90 Y N 0.785 121.382 120.300 0.495 0.000 2.224 90 Y HA -0.253 4.297 4.550 0.000 0.000 0.289 90 Y C 2.546 178.618 175.900 0.287 0.000 1.146 90 Y CA 2.249 60.520 58.100 0.284 0.000 1.182 90 Y CB -0.284 38.224 38.460 0.080 0.000 0.983 90 Y HN 0.475 nan 8.280 nan 0.000 0.524 91 Q N -0.458 119.536 119.800 0.323 0.000 2.046 91 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 91 Q C 1.844 177.896 176.000 0.087 0.000 0.975 91 Q CA 1.430 57.353 55.803 0.200 0.000 0.836 91 Q CB -0.233 28.645 28.738 0.234 0.000 0.896 91 Q HN 0.468 nan 8.270 nan 0.000 0.428 92 N N -0.160 118.527 118.700 -0.023 0.000 2.309 92 N HA -0.070 4.670 4.740 0.000 0.000 0.182 92 N C 1.184 176.586 175.510 -0.179 0.000 1.018 92 N CA 1.082 54.011 53.050 -0.200 0.000 0.876 92 N CB 0.009 38.204 38.487 -0.486 0.000 0.972 92 N HN 0.223 nan 8.380 nan 0.000 0.434 93 F N -2.082 117.952 119.950 0.140 0.000 2.622 93 F HA 0.104 4.631 4.527 0.000 0.000 0.288 93 F C 1.819 177.737 175.800 0.197 0.000 1.120 93 F CA 0.047 58.161 58.000 0.190 0.000 1.423 93 F CB 0.318 39.512 39.000 0.323 0.000 1.127 93 F HN -0.050 nan 8.300 nan 0.000 0.588 94 Y N -0.642 119.689 120.300 0.052 0.000 3.012 94 Y HA 0.001 4.551 4.550 -0.000 0.000 0.236 94 Y C 2.412 178.302 175.900 -0.017 0.000 1.017 94 Y CA 0.680 58.681 58.100 -0.165 0.000 1.364 94 Y CB -0.523 37.447 38.460 -0.818 0.000 1.491 94 Y HN -0.116 nan 8.280 nan 0.000 0.435 95 S N 0.297 115.940 115.700 -0.095 0.000 2.402 95 S HA -0.165 4.305 4.470 0.000 0.000 0.229 95 S C 1.660 176.349 174.600 0.149 0.000 1.021 95 S CA 1.143 59.361 58.200 0.030 0.000 0.974 95 S CB -0.389 62.915 63.200 0.174 0.000 0.800 95 S HN 0.492 nan 8.310 nan 0.000 0.484 96 Q N 0.983 120.860 119.800 0.127 0.000 2.084 96 Q HA 0.066 4.406 4.340 0.000 0.000 0.202 96 Q C 2.191 178.268 176.000 0.129 0.000 0.978 96 Q CA 1.426 57.305 55.803 0.126 0.000 0.844 96 Q CB -0.513 28.278 28.738 0.087 0.000 0.898 96 Q HN 0.692 nan 8.270 nan 0.000 0.426 97 I N 0.093 120.737 120.570 0.124 0.000 2.761 97 I HA -0.186 3.984 4.170 0.000 0.000 0.261 97 I C 1.980 178.177 176.117 0.132 0.000 1.198 97 I CA 0.244 61.598 61.300 0.091 0.000 1.482 97 I CB -0.028 37.985 38.000 0.021 0.000 1.100 97 I HN 0.034 nan 8.210 nan 0.000 0.445 98 F N 0.923 120.911 119.950 0.063 0.000 2.126 98 F HA -0.275 4.252 4.527 0.000 0.000 0.299 98 F C 2.034 177.956 175.800 0.202 0.000 1.096 98 F CA 1.600 59.688 58.000 0.147 0.000 1.255 98 F CB -0.157 38.834 39.000 -0.014 0.000 0.997 98 F HN -0.064 nan 8.300 nan 0.000 0.479 99 L N 1.535 122.888 121.223 0.216 0.000 1.944 99 L HA -0.198 4.142 4.340 0.000 0.000 0.218 99 L C -0.015 176.846 176.870 -0.016 0.000 1.075 99 L CA 2.841 57.746 54.840 0.109 0.000 0.767 99 L CB -3.086 39.062 42.059 0.149 0.000 0.890 99 L HN 0.137 nan 8.230 nan 0.000 0.434 100 P HA -0.227 nan 4.420 nan 0.000 0.218 100 P C 1.683 178.958 177.300 -0.042 0.000 1.149 100 P CA 1.476 64.575 63.100 -0.002 0.000 0.817 100 P CB -0.308 31.416 31.700 0.039 0.000 0.785 101 W N 2.281 123.465 121.300 -0.193 0.000 2.358 101 W HA -0.174 4.486 4.660 -0.000 0.000 0.303 101 W C 2.141 178.503 176.519 -0.261 0.000 1.208 101 W CA 1.986 59.183 57.345 -0.247 0.000 1.274 101 W CB -1.230 27.996 29.460 -0.391 0.000 1.138 101 W HN -0.105 nan 8.180 nan 0.000 0.515 102 N N 0.456 118.873 118.700 -0.471 0.000 2.149 102 N HA -0.226 4.514 4.740 0.000 0.000 0.188 102 N C 1.600 176.847 175.510 -0.438 0.000 1.019 102 N CA 2.246 54.908 53.050 -0.647 0.000 0.857 102 N CB -0.367 37.748 38.487 -0.619 0.000 0.997 102 N HN 0.408 nan 8.380 nan 0.000 0.426 103 E N -0.276 119.748 120.200 -0.294 0.000 2.107 103 E HA -0.096 4.254 4.350 0.000 0.000 0.191 103 E C 1.992 178.466 176.600 -0.211 0.000 0.982 103 E CA 0.811 57.093 56.400 -0.197 0.000 0.809 103 E CB -0.035 29.591 29.700 -0.123 0.000 0.756 103 E HN 0.477 nan 8.360 nan 0.000 0.459 104 I N 0.566 120.988 120.570 -0.247 0.000 2.226 104 I HA -0.282 3.888 4.170 0.000 0.000 0.245 104 I C 2.494 178.454 176.117 -0.261 0.000 1.100 104 I CA 1.077 62.285 61.300 -0.153 0.000 1.374 104 I CB -0.294 37.592 38.000 -0.190 0.000 1.057 104 I HN 0.120 nan 8.210 nan 0.000 0.413 105 Y N 1.859 121.720 120.300 -0.732 0.000 2.097 105 Y HA -0.335 4.215 4.550 -0.000 0.000 0.282 105 Y C 2.579 178.245 175.900 -0.389 0.000 1.152 105 Y CA 2.182 59.849 58.100 -0.721 0.000 1.136 105 Y CB -0.484 37.198 38.460 -1.296 0.000 0.975 105 Y HN 0.207 nan 8.280 nan 0.000 0.498 106 E N -0.062 119.901 120.200 -0.394 0.000 2.118 106 E HA -0.224 4.126 4.350 0.000 0.000 0.195 106 E C 2.067 178.503 176.600 -0.273 0.000 0.992 106 E CA 1.994 58.190 56.400 -0.340 0.000 0.804 106 E CB -0.380 29.205 29.700 -0.191 0.000 0.741 106 E HN 0.652 nan 8.360 nan 0.000 0.458 107 I N 0.154 120.608 120.570 -0.193 0.000 2.406 107 I HA -0.119 4.051 4.170 0.000 0.000 0.249 107 I C 2.270 178.354 176.117 -0.055 0.000 1.122 107 I CA 0.959 62.189 61.300 -0.116 0.000 1.431 107 I CB -0.041 37.896 38.000 -0.104 0.000 1.087 107 I HN 0.158 nan 8.210 nan 0.000 0.424 108 A N 1.054 123.837 122.820 -0.061 0.000 2.197 108 A HA -0.010 4.310 4.320 0.000 0.000 0.210 108 A C 2.170 179.651 177.584 -0.172 0.000 1.180 108 A CA 0.101 52.096 52.037 -0.071 0.000 0.846 108 A CB -0.253 18.674 19.000 -0.123 0.000 0.884 108 A HN 0.394 nan 8.150 nan 0.000 0.487 109 K N -0.084 120.123 120.400 -0.322 0.000 2.218 109 K HA -0.165 4.155 4.320 0.000 0.000 0.205 109 K C -0.363 176.115 176.600 -0.203 0.000 1.046 109 K CA 1.780 57.852 56.287 -0.358 0.000 0.933 109 K CB -0.182 31.833 32.500 -0.808 0.000 0.728 109 K HN 0.245 nan 8.250 nan 0.000 0.454 110 D N 1.115 121.414 120.400 -0.168 0.000 2.670 110 D HA 0.066 4.707 4.640 0.000 0.000 0.255 110 D C -0.809 175.447 176.300 -0.074 0.000 1.286 110 D CA -0.020 53.917 54.000 -0.106 0.000 0.830 110 D CB 0.973 41.712 40.800 -0.102 0.000 1.065 110 D HN 0.131 nan 8.370 nan 0.000 0.486 111 S N 0.445 116.104 115.700 -0.068 0.000 2.554 111 S HA 0.123 4.593 4.470 0.000 0.000 0.278 111 S C 0.827 175.407 174.600 -0.034 0.000 1.242 111 S CA -0.433 57.741 58.200 -0.044 0.000 1.051 111 S CB 1.326 64.507 63.200 -0.032 0.000 0.986 111 S HN -0.035 nan 8.310 nan 0.000 0.502 112 D N 2.109 122.494 120.400 -0.024 0.000 2.354 112 D HA 0.054 4.694 4.640 0.000 0.000 0.209 112 D C 0.454 176.747 176.300 -0.011 0.000 1.015 112 D CA 0.320 54.310 54.000 -0.017 0.000 0.867 112 D CB 0.093 40.884 40.800 -0.015 0.000 0.933 112 D HN 0.459 nan 8.370 nan 0.000 0.520 113 S N 2.542 118.236 115.700 -0.010 0.000 2.498 113 S HA 0.064 4.534 4.470 0.000 0.000 0.281 113 S C -1.187 173.415 174.600 0.003 0.000 1.265 113 S CA -1.242 56.957 58.200 -0.001 0.000 1.071 113 S CB 1.264 64.466 63.200 0.004 0.000 0.894 113 S HN -0.068 nan 8.310 nan 0.000 0.491 114 P HA -0.131 nan 4.420 nan 0.000 0.217 114 P C 1.504 178.834 177.300 0.050 0.000 1.150 114 P CA 1.371 64.494 63.100 0.039 0.000 0.832 114 P CB -0.215 31.532 31.700 0.078 0.000 0.787 115 S N -0.070 115.685 115.700 0.092 0.000 2.402 115 S HA -0.127 4.343 4.470 0.000 0.000 0.229 115 S C 1.991 176.574 174.600 -0.029 0.000 1.021 115 S CA 0.824 59.088 58.200 0.107 0.000 0.974 115 S CB -1.053 62.232 63.200 0.142 0.000 0.800 115 S HN 0.200 nan 8.310 nan 0.000 0.484 116 E N 1.240 121.412 120.200 -0.046 0.000 2.107 116 E HA -0.098 4.252 4.350 0.000 0.000 0.191 116 E C 2.412 178.897 176.600 -0.192 0.000 0.982 116 E CA 0.951 57.272 56.400 -0.132 0.000 0.809 116 E CB -0.197 29.483 29.700 -0.034 0.000 0.756 116 E HN 0.695 nan 8.360 nan 0.000 0.459 117 Q N 0.380 120.111 119.800 -0.114 0.000 2.124 117 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 117 Q C 2.199 178.111 176.000 -0.147 0.000 0.977 117 Q CA 1.328 57.065 55.803 -0.110 0.000 0.850 117 Q CB -0.140 28.561 28.738 -0.060 0.000 0.901 117 Q HN 0.192 nan 8.270 nan 0.000 0.429 118 A N 0.883 123.612 122.820 -0.151 0.000 1.902 118 A HA -0.163 4.157 4.320 0.000 0.000 0.217 118 A C 2.026 179.432 177.584 -0.296 0.000 1.181 118 A CA 1.022 52.944 52.037 -0.191 0.000 0.623 118 A CB -0.575 18.320 19.000 -0.174 0.000 0.818 118 A HN 0.295 nan 8.150 nan 0.000 0.443 119 I N -0.819 119.533 120.570 -0.363 0.000 2.179 119 I HA -0.243 3.927 4.170 0.000 0.000 0.242 119 I C 2.457 178.253 176.117 -0.535 0.000 1.088 119 I CA 1.374 62.343 61.300 -0.551 0.000 1.357 119 I CB -0.273 37.279 38.000 -0.747 0.000 1.051 119 I HN 0.415 nan 8.210 nan 0.000 0.409 120 L N 0.788 121.760 121.223 -0.417 0.000 2.046 120 L HA -0.202 4.138 4.340 0.000 0.000 0.208 120 L C 2.404 179.173 176.870 -0.168 0.000 1.077 120 L CA 1.945 56.621 54.840 -0.274 0.000 0.747 120 L CB -0.743 41.211 42.059 -0.177 0.000 0.896 120 L HN 0.141 nan 8.230 nan 0.000 0.432 121 E N -0.141 119.958 120.200 -0.169 0.000 2.150 121 E HA -0.152 4.198 4.350 0.000 0.000 0.193 121 E C 2.362 178.858 176.600 -0.174 0.000 0.985 121 E CA 1.490 57.820 56.400 -0.116 0.000 0.814 121 E CB -0.287 29.357 29.700 -0.094 0.000 0.752 121 E HN 0.606 nan 8.360 nan 0.000 0.466 122 I N 0.858 121.224 120.570 -0.339 0.000 2.252 122 I HA -0.219 3.951 4.170 0.000 0.000 0.245 122 I C 2.367 178.249 176.117 -0.393 0.000 1.102 122 I CA 0.957 61.925 61.300 -0.553 0.000 1.385 122 I CB -0.273 37.160 38.000 -0.946 0.000 1.064 122 I HN -0.008 nan 8.210 nan 0.000 0.414 123 A N 0.900 123.534 122.820 -0.310 0.000 1.933 123 A HA -0.202 4.118 4.320 0.000 0.000 0.218 123 A C 2.022 179.643 177.584 0.062 0.000 1.175 123 A CA 1.748 53.758 52.037 -0.045 0.000 0.628 123 A CB -0.594 18.368 19.000 -0.064 0.000 0.814 123 A HN 0.395 nan 8.150 nan 0.000 0.444 124 N N 0.171 118.888 118.700 0.028 0.000 2.188 124 N HA -0.076 4.664 4.740 0.000 0.000 0.184 124 N C 1.604 177.065 175.510 -0.080 0.000 1.018 124 N CA 1.401 54.442 53.050 -0.014 0.000 0.858 124 N CB -0.417 38.083 38.487 0.023 0.000 0.989 124 N HN 0.587 nan 8.380 nan 0.000 0.426 125 I N 0.217 120.780 120.570 -0.012 0.000 2.202 125 I HA -0.203 3.967 4.170 0.000 0.000 0.242 125 I C 2.022 178.186 176.117 0.078 0.000 1.091 125 I CA 0.742 62.087 61.300 0.076 0.000 1.368 125 I CB -0.273 37.864 38.000 0.229 0.000 1.058 125 I HN -0.096 nan 8.210 nan 0.000 0.410 126 V N 0.911 120.896 119.914 0.119 0.000 2.343 126 V HA -0.296 3.824 4.120 0.000 0.000 0.247 126 V C 2.639 178.619 176.094 -0.190 0.000 1.051 126 V CA 1.934 64.276 62.300 0.070 0.000 1.036 126 V CB -0.842 31.122 31.823 0.235 0.000 0.654 126 V HN 0.425 nan 8.190 nan 0.000 0.451 127 R N 0.357 120.680 120.500 -0.296 0.000 2.081 127 R HA -0.173 4.167 4.340 0.000 0.000 0.235 127 R C 2.170 178.073 176.300 -0.662 0.000 1.131 127 R CA 1.903 57.577 56.100 -0.711 0.000 0.960 127 R CB -0.271 29.331 30.300 -1.163 0.000 0.856 127 R HN 0.533 nan 8.270 nan 0.000 0.436 128 N N 0.701 119.187 118.700 -0.357 0.000 2.244 128 N HA -0.118 4.622 4.740 0.000 0.000 0.183 128 N C 1.847 177.315 175.510 -0.070 0.000 1.016 128 N CA 1.132 54.107 53.050 -0.125 0.000 0.866 128 N CB -0.134 38.330 38.487 -0.038 0.000 0.980 128 N HN 0.333 nan 8.380 nan 0.000 0.430 129 I N 0.872 121.372 120.570 -0.116 0.000 2.315 129 I HA -0.192 3.978 4.170 0.000 0.000 0.248 129 I C 2.268 178.313 176.117 -0.119 0.000 1.117 129 I CA 0.830 62.061 61.300 -0.116 0.000 1.404 129 I CB -0.222 37.639 38.000 -0.233 0.000 1.071 129 I HN 0.055 nan 8.210 nan 0.000 0.419 130 A N 0.263 122.983 122.820 -0.166 0.000 1.872 130 A HA -0.181 4.139 4.320 0.000 0.000 0.214 130 A C 1.876 179.624 177.584 0.273 0.000 1.187 130 A CA 1.084 53.108 52.037 -0.022 0.000 0.614 130 A CB -0.815 18.126 19.000 -0.098 0.000 0.826 130 A HN 0.513 nan 8.150 nan 0.000 0.442 131 W N -0.563 120.738 121.300 0.001 0.000 2.699 131 W HA 0.099 4.759 4.660 0.000 0.000 0.249 131 W C 1.717 178.264 176.519 0.046 0.000 1.280 131 W CA 0.265 57.660 57.345 0.084 0.000 1.345 131 W CB -0.820 28.716 29.460 0.126 0.000 1.128 131 W HN 0.391 nan 8.180 nan 0.000 0.642 132 L N 1.077 122.412 121.223 0.186 0.000 2.093 132 L HA -0.068 4.272 4.340 0.000 0.000 0.208 132 L C 2.318 179.242 176.870 0.090 0.000 1.085 132 L CA 1.842 56.713 54.840 0.052 0.000 0.755 132 L CB -0.617 41.432 42.059 -0.015 0.000 0.904 132 L HN -0.176 nan 8.230 nan 0.000 0.435 133 R N -0.445 120.124 120.500 0.116 0.000 2.075 133 R HA -0.045 4.295 4.340 0.000 0.000 0.232 133 R C 2.326 178.597 176.300 -0.048 0.000 1.126 133 R CA 1.282 57.423 56.100 0.068 0.000 0.963 133 R CB -0.693 29.742 30.300 0.226 0.000 0.858 133 R HN 0.515 nan 8.270 nan 0.000 0.435 134 A N 0.129 123.031 122.820 0.137 0.000 1.865 134 A HA -0.240 4.080 4.320 0.000 0.000 0.217 134 A C 2.265 179.932 177.584 0.138 0.000 1.191 134 A CA 2.282 54.415 52.037 0.161 0.000 0.623 134 A CB -1.171 17.976 19.000 0.246 0.000 0.826 134 A HN 0.382 nan 8.150 nan 0.000 0.444 135 T N -0.954 113.687 114.554 0.145 0.000 2.821 135 T HA -0.124 4.226 4.350 0.000 0.000 0.267 135 T C 1.361 176.174 174.700 0.188 0.000 1.046 135 T CA 1.751 63.957 62.100 0.176 0.000 1.139 135 T CB -0.569 68.419 68.868 0.200 0.000 0.871 135 T HN 0.422 nan 8.240 nan 0.000 0.454 136 D N 0.292 120.805 120.400 0.189 0.000 2.312 136 D HA 0.021 4.661 4.640 0.000 0.000 0.211 136 D C 1.970 178.207 176.300 -0.105 0.000 0.964 136 D CA 0.472 54.623 54.000 0.252 0.000 0.877 136 D CB 0.070 40.968 40.800 0.162 0.000 0.924 136 D HN 0.337 nan 8.370 nan 0.000 0.515 137 V N -0.645 119.071 119.914 -0.329 0.000 2.672 137 V HA -0.012 4.108 4.120 0.000 0.000 0.242 137 V C 1.554 177.266 176.094 -0.636 0.000 1.059 137 V CA 0.891 62.772 62.300 -0.697 0.000 1.081 137 V CB -0.132 30.986 31.823 -1.174 0.000 0.752 137 V HN 0.048 nan 8.190 nan 0.000 0.472 138 F N -0.343 119.442 119.950 -0.274 0.000 2.622 138 F HA 0.529 5.056 4.527 -0.000 0.000 0.288 138 F C 1.745 177.447 175.800 -0.162 0.000 1.120 138 F CA 0.968 58.783 58.000 -0.308 0.000 1.423 138 F CB 0.389 39.119 39.000 -0.450 0.000 1.127 138 F HN 0.280 nan 8.300 nan 0.000 0.588 139 G N -0.152 108.713 108.800 0.108 0.000 3.138 139 G HA2 -0.206 3.754 3.960 0.000 0.000 0.247 139 G HA3 -0.206 3.754 3.960 0.000 0.000 0.247 139 G C -2.567 172.434 174.900 0.169 0.000 1.642 139 G CA -0.782 44.359 45.100 0.069 0.000 1.087 139 G HN 0.010 nan 8.290 nan 0.000 0.558 140 P HA 0.591 nan 4.420 nan 0.000 0.275 140 P C -0.098 177.415 177.300 0.353 0.000 1.227 140 P CA 0.299 63.539 63.100 0.232 0.000 0.781 140 P CB 0.807 32.630 31.700 0.205 0.000 0.906 141 I N -1.961 118.668 120.570 0.099 0.000 3.102 141 I HA 0.775 4.945 4.170 0.000 0.000 0.310 141 I C -0.940 174.771 176.117 -0.675 0.000 1.246 141 I CA -1.835 59.275 61.300 -0.317 0.000 0.979 141 I CB 2.306 40.085 38.000 -0.368 0.000 1.267 141 I HN 0.153 nan 8.210 nan 0.000 0.451 142 A N 2.561 124.594 122.820 -1.311 0.000 2.805 142 A HA 0.262 4.582 4.320 0.000 0.000 0.301 142 A C -0.077 177.234 177.584 -0.455 0.000 1.557 142 A CA -0.078 51.403 52.037 -0.927 0.000 1.254 142 A CB -0.953 17.416 19.000 -1.052 0.000 1.114 142 A HN 0.830 nan 8.150 nan 0.000 0.553 143 Y N 2.515 122.628 120.300 -0.313 0.000 2.222 143 Y HA -0.030 4.520 4.550 0.000 0.000 0.290 143 Y C 1.880 177.780 175.900 -0.001 0.000 1.123 143 Y CA 1.637 59.678 58.100 -0.099 0.000 1.120 143 Y CB 0.134 38.567 38.460 -0.044 0.000 1.060 143 Y HN 0.607 nan 8.280 nan 0.000 0.508 144 N N 0.060 118.808 118.700 0.081 0.000 2.309 144 N HA -0.126 4.614 4.740 0.000 0.000 0.182 144 N C 1.784 177.285 175.510 -0.016 0.000 1.018 144 N CA 1.434 54.497 53.050 0.021 0.000 0.876 144 N CB -0.371 38.179 38.487 0.105 0.000 0.972 144 N HN 0.483 nan 8.380 nan 0.000 0.434 145 S N -0.014 115.672 115.700 -0.022 0.000 2.527 145 S HA 0.205 4.675 4.470 0.000 0.000 0.222 145 S C 1.002 175.642 174.600 0.067 0.000 0.985 145 S CA -0.229 57.976 58.200 0.008 0.000 0.921 145 S CB -0.093 63.089 63.200 -0.030 0.000 0.772 145 S HN 0.281 nan 8.310 nan 0.000 0.529 146 A N 1.198 124.059 122.820 0.068 0.000 2.561 146 A HA 0.473 4.793 4.320 0.000 0.000 0.251 146 A C 1.537 179.331 177.584 0.350 0.000 1.062 146 A CA 0.380 52.604 52.037 0.310 0.000 0.761 146 A CB -1.169 17.993 19.000 0.270 0.000 0.986 146 A HN 1.576 nan 8.150 nan 0.000 0.510 147 G N 2.515 111.635 108.800 0.533 0.000 2.194 147 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 147 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 147 G C 0.442 175.537 174.900 0.325 0.000 0.987 147 G CA 0.866 46.190 45.100 0.372 0.000 0.635 147 G HN 1.216 nan 8.290 nan 0.000 0.520 148 D N 0.854 121.408 120.400 0.256 0.000 2.363 148 D HA 0.341 4.981 4.640 0.000 0.000 0.226 148 D C 1.851 178.250 176.300 0.164 0.000 1.020 148 D CA 0.755 54.866 54.000 0.186 0.000 0.892 148 D CB -0.869 40.008 40.800 0.129 0.000 0.900 148 D HN 1.629 nan 8.370 nan 0.000 0.531 149 G N -0.104 108.820 108.800 0.206 0.000 2.203 149 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 149 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 149 G C 0.279 175.254 174.900 0.125 0.000 1.012 149 G CA 0.581 45.783 45.100 0.169 0.000 0.749 149 G HN 0.643 nan 8.290 nan 0.000 0.512 150 S N -0.985 114.783 115.700 0.113 0.000 2.565 150 S HA 0.463 4.933 4.470 0.000 0.000 0.276 150 S C 1.519 176.152 174.600 0.055 0.000 1.326 150 S CA -0.008 58.233 58.200 0.069 0.000 1.045 150 S CB 0.788 64.018 63.200 0.050 0.000 0.918 150 S HN 0.817 nan 8.310 nan 0.000 0.505 151 I N 4.370 124.964 120.570 0.040 0.000 2.928 151 I HA 0.329 4.499 4.170 0.000 0.000 0.266 151 I C 0.843 176.966 176.117 0.010 0.000 1.234 151 I CA 0.728 62.046 61.300 0.030 0.000 1.483 151 I CB -0.103 37.914 38.000 0.027 0.000 1.097 151 I HN 0.658 nan 8.210 nan 0.000 0.455 152 A N 1.474 124.297 122.820 0.005 0.000 3.159 152 A HA 0.608 4.928 4.320 0.000 0.000 0.330 152 A C -2.527 175.054 177.584 -0.005 0.000 1.032 152 A CA -1.238 50.794 52.037 -0.009 0.000 0.841 152 A CB -0.577 18.415 19.000 -0.013 0.000 1.093 152 A HN 0.060 nan 8.150 nan 0.000 0.478 153 P HA 0.001 nan 4.420 nan 0.000 0.261 153 P C -0.095 177.204 177.300 -0.001 0.000 1.173 153 P CA 0.514 63.580 63.100 -0.058 0.000 0.760 153 P CB 0.450 32.045 31.700 -0.174 0.000 0.783 154 K N 3.780 124.169 120.400 -0.019 0.000 2.205 154 K HA 0.362 4.682 4.320 0.000 0.000 0.279 154 K C -0.970 175.634 176.600 0.006 0.000 1.027 154 K CA -0.040 56.271 56.287 0.041 0.000 0.932 154 K CB -0.011 32.496 32.500 0.013 0.000 1.032 154 K HN 0.124 nan 8.250 nan 0.000 0.466 155 F N 2.042 121.887 119.950 -0.175 0.000 2.399 155 F HA 0.324 4.851 4.527 0.000 0.000 0.328 155 F C 0.511 176.237 175.800 -0.122 0.000 1.084 155 F CA -0.302 57.585 58.000 -0.190 0.000 1.053 155 F CB 1.147 39.986 39.000 -0.268 0.000 1.209 155 F HN 0.499 nan 8.300 nan 0.000 0.502 156 D N 0.245 120.669 120.400 0.039 0.000 2.198 156 D HA 0.240 4.880 4.640 0.000 0.000 0.247 156 D C -0.446 175.854 176.300 -0.000 0.000 1.010 156 D CA -0.219 53.787 54.000 0.010 0.000 0.880 156 D CB 1.871 42.673 40.800 0.003 0.000 1.209 156 D HN 0.500 nan 8.370 nan 0.000 0.451 157 S N 0.431 116.099 115.700 -0.053 0.000 2.584 157 S HA -0.053 4.417 4.470 0.000 0.000 0.270 157 S C 1.156 175.665 174.600 -0.151 0.000 1.346 157 S CA -0.306 57.833 58.200 -0.101 0.000 1.018 157 S CB 1.773 64.876 63.200 -0.161 0.000 0.899 157 S HN 0.563 nan 8.310 nan 0.000 0.542 158 Q N 0.616 120.318 119.800 -0.163 0.000 2.135 158 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 158 Q C 2.059 177.827 176.000 -0.387 0.000 0.981 158 Q CA 1.993 57.714 55.803 -0.136 0.000 0.856 158 Q CB -0.249 28.451 28.738 -0.063 0.000 0.902 158 Q HN 0.966 nan 8.270 nan 0.000 0.425 159 E N -0.750 118.889 120.200 -0.935 0.000 2.110 159 E HA -0.175 4.175 4.350 0.000 0.000 0.193 159 E C 1.804 178.025 176.600 -0.630 0.000 0.988 159 E CA 1.427 56.908 56.400 -1.531 0.000 0.804 159 E CB 0.069 28.810 29.700 -1.599 0.000 0.745 159 E HN 0.293 nan 8.360 nan 0.000 0.458 160 V N 0.522 120.213 119.914 -0.373 0.000 2.427 160 V HA -0.197 3.923 4.120 0.000 0.000 0.248 160 V C 2.382 178.381 176.094 -0.158 0.000 1.051 160 V CA 1.209 63.394 62.300 -0.192 0.000 1.048 160 V CB 0.010 31.762 31.823 -0.119 0.000 0.666 160 V HN 0.222 nan 8.190 nan 0.000 0.456 161 V N -1.074 118.740 119.914 -0.166 0.000 2.295 161 V HA -0.284 3.836 4.120 0.000 0.000 0.246 161 V C 2.192 178.090 176.094 -0.327 0.000 1.049 161 V CA 2.136 64.271 62.300 -0.276 0.000 1.024 161 V CB -0.764 30.965 31.823 -0.157 0.000 0.648 161 V HN 0.498 nan 8.190 nan 0.000 0.447 162 Y N 0.616 120.763 120.300 -0.255 0.000 2.145 162 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 162 Y C 2.737 178.535 175.900 -0.168 0.000 1.145 162 Y CA 1.685 59.701 58.100 -0.139 0.000 1.148 162 Y CB -0.412 38.098 38.460 0.084 0.000 0.981 162 Y HN 0.101 nan 8.280 nan 0.000 0.507 163 R N -0.229 120.263 120.500 -0.013 0.000 2.091 163 R HA -0.087 4.253 4.340 0.000 0.000 0.238 163 R C 1.248 177.504 176.300 -0.073 0.000 1.136 163 R CA 1.065 57.149 56.100 -0.026 0.000 0.959 163 R CB -0.494 29.803 30.300 -0.004 0.000 0.856 163 R HN 0.147 nan 8.270 nan 0.000 0.437 167 A N 0.271 123.017 122.820 -0.123 0.000 1.898 167 A HA -0.176 4.144 4.320 0.000 0.000 0.216 167 A C 1.625 179.272 177.584 0.105 0.000 1.181 167 A CA 2.157 54.272 52.037 0.131 0.000 0.620 167 A CB -0.379 18.710 19.000 0.149 0.000 0.819 167 A HN 0.441 nan 8.150 nan 0.000 0.442 168 D N 0.040 120.485 120.400 0.074 0.000 2.144 168 D HA -0.092 4.548 4.640 0.000 0.000 0.200 168 D C 1.956 178.293 176.300 0.062 0.000 0.978 168 D CA 0.899 54.951 54.000 0.087 0.000 0.833 168 D CB -0.283 40.597 40.800 0.134 0.000 0.961 168 D HN 0.445 nan 8.370 nan 0.000 0.470 169 L N 0.633 121.877 121.223 0.034 0.000 2.046 169 L HA -0.143 4.197 4.340 0.000 0.000 0.208 169 L C 2.487 179.394 176.870 0.063 0.000 1.077 169 L CA 0.840 55.700 54.840 0.033 0.000 0.747 169 L CB -0.268 41.790 42.059 -0.002 0.000 0.896 169 L HN -0.063 nan 8.230 nan 0.000 0.432 170 S N -0.483 115.279 115.700 0.103 0.000 2.382 170 S HA -0.216 4.254 4.470 0.000 0.000 0.228 170 S C 1.935 176.587 174.600 0.086 0.000 1.027 170 S CA 1.295 59.572 58.200 0.129 0.000 0.991 170 S CB -0.137 63.197 63.200 0.224 0.000 0.823 170 S HN 0.325 nan 8.310 nan 0.000 0.469 171 K N 1.271 121.720 120.400 0.082 0.000 2.057 171 K HA -0.048 4.272 4.320 0.000 0.000 0.206 171 K C 2.211 178.835 176.600 0.039 0.000 1.050 171 K CA 1.444 57.767 56.287 0.060 0.000 0.935 171 K CB -0.214 32.325 32.500 0.065 0.000 0.715 171 K HN 0.192 nan 8.250 nan 0.000 0.439 172 S N 0.473 116.196 115.700 0.038 0.000 2.356 172 S HA -0.125 4.345 4.470 0.000 0.000 0.223 172 S C 1.955 176.565 174.600 0.017 0.000 1.032 172 S CA 1.399 59.611 58.200 0.020 0.000 1.005 172 S CB -0.205 63.010 63.200 0.025 0.000 0.867 172 S HN 0.142 nan 8.310 nan 0.000 0.449 173 V N 1.930 121.863 119.914 0.032 0.000 2.295 173 V HA -0.225 3.895 4.120 0.000 0.000 0.246 173 V C 2.517 178.618 176.094 0.012 0.000 1.049 173 V CA 2.212 64.527 62.300 0.025 0.000 1.024 173 V CB -0.758 31.084 31.823 0.033 0.000 0.648 173 V HN 0.607 nan 8.190 nan 0.000 0.447 174 E N 0.234 120.445 120.200 0.018 0.000 2.097 174 E HA -0.285 4.065 4.350 0.000 0.000 0.196 174 E C 2.197 178.796 176.600 -0.002 0.000 1.000 174 E CA 2.099 58.506 56.400 0.011 0.000 0.804 174 E CB -0.278 29.434 29.700 0.019 0.000 0.740 174 E HN 0.578 nan 8.360 nan 0.000 0.454 175 L N 0.148 121.367 121.223 -0.006 0.000 2.044 175 L HA -0.048 4.292 4.340 0.000 0.000 0.205 175 L C 2.370 179.215 176.870 -0.042 0.000 1.075 175 L CA 0.971 55.798 54.840 -0.021 0.000 0.747 175 L CB -0.108 41.936 42.059 -0.024 0.000 0.903 175 L HN 0.247 nan 8.230 nan 0.000 0.435 176 L N -0.263 120.934 121.223 -0.044 0.000 2.265 176 L HA -0.197 4.143 4.340 0.000 0.000 0.215 176 L C 1.875 178.708 176.870 -0.061 0.000 1.117 176 L CA 1.266 56.068 54.840 -0.064 0.000 0.782 176 L CB -0.730 41.308 42.059 -0.036 0.000 0.914 176 L HN 0.410 nan 8.230 nan 0.000 0.441 177 N N -0.789 117.889 118.700 -0.038 0.000 2.573 177 N HA -0.122 4.618 4.740 0.000 0.000 0.187 177 N C 1.452 176.938 175.510 -0.041 0.000 1.107 177 N CA 1.209 54.238 53.050 -0.035 0.000 0.918 177 N CB 0.201 38.677 38.487 -0.019 0.000 0.966 177 N HN 0.404 nan 8.380 nan 0.000 0.448 178 T N -2.192 112.333 114.554 -0.048 0.000 3.069 178 T HA 0.217 4.567 4.350 0.000 0.000 0.252 178 T C 0.431 175.090 174.700 -0.069 0.000 1.053 178 T CA -0.193 61.884 62.100 -0.038 0.000 0.964 178 T CB 0.217 69.074 68.868 -0.019 0.000 1.005 178 T HN -0.108 nan 8.240 nan 0.000 0.532 179 I N 3.559 124.042 120.570 -0.144 0.000 2.315 179 I HA 0.326 4.496 4.170 0.000 0.000 0.291 179 I C 1.025 176.965 176.117 -0.296 0.000 1.006 179 I CA -0.432 60.671 61.300 -0.329 0.000 1.265 179 I CB 1.041 38.775 38.000 -0.443 0.000 1.387 179 I HN 0.327 nan 8.210 nan 0.000 0.475 180 S N 4.963 120.510 115.700 -0.255 0.000 2.523 180 S HA 0.127 4.597 4.470 0.000 0.000 0.217 180 S C 0.234 174.812 174.600 -0.037 0.000 0.996 180 S CA -0.367 57.778 58.200 -0.091 0.000 0.921 180 S CB -0.229 62.984 63.200 0.021 0.000 0.829 180 S HN 0.529 nan 8.310 nan 0.000 0.495 181 Y N 0.790 121.094 120.300 0.007 0.000 2.519 181 Y HA 0.829 5.379 4.550 -0.000 0.000 0.324 181 Y C 0.135 176.048 175.900 0.021 0.000 1.214 181 Y CA -1.631 56.476 58.100 0.012 0.000 1.260 181 Y CB 0.045 38.509 38.460 0.006 0.000 1.311 181 Y HN -0.134 nan 8.280 nan 0.000 0.505 182 S N 0.626 116.451 115.700 0.209 0.000 2.576 182 S HA 0.493 4.963 4.470 0.000 0.000 0.276 182 S C -0.282 174.423 174.600 0.173 0.000 1.339 182 S CA -0.608 57.677 58.200 0.141 0.000 1.039 182 S CB 0.904 64.183 63.200 0.131 0.000 0.902 182 S HN 0.526 nan 8.310 nan 0.000 0.516 186 Q N -0.916 118.837 119.800 -0.078 0.000 2.234 186 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 186 Q C 0.905 176.688 176.000 -0.363 0.000 0.980 186 Q CA 2.272 57.890 55.803 -0.309 0.000 0.869 186 Q CB -0.184 28.204 28.738 -0.584 0.000 0.912 186 Q HN 0.814 nan 8.270 nan 0.000 0.436 187 Y N -0.806 119.598 120.300 0.173 0.000 2.467 187 Y HA 0.213 4.763 4.550 0.000 0.000 0.250 187 Y C -0.158 175.910 175.900 0.279 0.000 1.155 187 Y CA -0.675 57.554 58.100 0.216 0.000 1.249 187 Y CB 0.690 39.325 38.460 0.293 0.000 1.146 187 Y HN -0.002 nan 8.280 nan 0.000 0.524 188 D N 1.350 121.991 120.400 0.402 0.000 2.422 188 D HA 0.144 4.784 4.640 0.000 0.000 0.227 188 D C 0.681 177.094 176.300 0.188 0.000 1.190 188 D CA 0.128 54.398 54.000 0.449 0.000 0.905 188 D CB 0.604 41.725 40.800 0.535 0.000 1.034 188 D HN 0.302 nan 8.370 nan 0.000 0.507 189 L N 3.422 124.674 121.223 0.047 0.000 2.552 189 L HA -0.015 4.325 4.340 0.000 0.000 0.227 189 L C 1.497 178.235 176.870 -0.220 0.000 1.146 189 L CA 0.118 54.906 54.840 -0.087 0.000 0.858 189 L CB -0.074 41.904 42.059 -0.135 0.000 0.969 189 L HN 0.463 nan 8.230 nan 0.000 0.451 190 I N -1.498 118.922 120.570 -0.251 0.000 2.685 190 I HA -0.081 4.089 4.170 0.000 0.000 0.251 190 I C 1.344 177.079 176.117 -0.636 0.000 1.102 190 I CA 1.363 62.271 61.300 -0.654 0.000 1.442 190 I CB -0.611 36.745 38.000 -1.073 0.000 1.194 190 I HN 0.164 nan 8.210 nan 0.000 0.448 191 Y N 0.596 120.801 120.300 -0.158 0.000 2.641 191 Y HA 0.305 4.855 4.550 0.000 0.000 0.248 191 Y C 0.646 176.563 175.900 0.028 0.000 1.170 191 Y CA -0.293 57.724 58.100 -0.138 0.000 1.201 191 Y CB 0.180 38.437 38.460 -0.338 0.000 1.232 191 Y HN 0.261 nan 8.280 nan 0.000 0.537 192 N N 1.103 119.923 118.700 0.200 0.000 2.721 192 N HA -0.247 4.493 4.740 0.000 0.000 0.249 192 N C 1.070 176.702 175.510 0.203 0.000 1.072 192 N CA 0.481 53.629 53.050 0.163 0.000 0.710 192 N CB -0.893 37.651 38.487 0.095 0.000 0.993 192 N HN 0.830 nan 8.380 nan 0.000 0.547 193 G N -0.159 108.833 108.800 0.319 0.000 2.179 193 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 193 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 193 G C -0.062 174.987 174.900 0.249 0.000 0.977 193 G CA 0.339 45.609 45.100 0.283 0.000 0.641 193 G HN 0.632 nan 8.290 nan 0.000 0.533 194 N N 0.982 119.827 118.700 0.241 0.000 2.421 194 N HA 0.299 5.039 4.740 0.000 0.000 0.260 194 N C 1.698 177.309 175.510 0.169 0.000 1.173 194 N CA 0.570 53.694 53.050 0.123 0.000 0.960 194 N CB 0.983 39.480 38.487 0.017 0.000 1.273 194 N HN 0.090 nan 8.380 nan 0.000 0.497 195 V N 3.524 123.523 119.914 0.141 0.000 2.392 195 V HA -0.251 3.869 4.120 0.000 0.000 0.249 195 V C 2.006 178.139 176.094 0.066 0.000 1.059 195 V CA 1.511 63.898 62.300 0.146 0.000 1.051 195 V CB -0.372 31.435 31.823 -0.027 0.000 0.658 195 V HN 0.567 nan 8.190 nan 0.000 0.455 196 Q N 0.189 119.970 119.800 -0.031 0.000 2.135 196 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 196 Q C 2.009 177.905 176.000 -0.174 0.000 0.981 196 Q CA 1.899 57.652 55.803 -0.082 0.000 0.856 196 Q CB -0.730 27.957 28.738 -0.085 0.000 0.902 196 Q HN 0.756 nan 8.270 nan 0.000 0.425 197 N N -1.362 117.133 118.700 -0.342 0.000 2.216 197 N HA -0.122 4.618 4.740 0.000 0.000 0.183 197 N C 1.231 176.299 175.510 -0.736 0.000 1.017 197 N CA 0.529 53.109 53.050 -0.782 0.000 0.861 197 N CB -0.148 37.443 38.487 -1.494 0.000 0.986 197 N HN 0.287 nan 8.380 nan 0.000 0.428 198 W N 0.855 121.958 121.300 -0.328 0.000 2.363 198 W HA -0.112 4.548 4.660 -0.000 0.000 0.296 198 W C 2.089 178.593 176.519 -0.024 0.000 1.212 198 W CA 0.405 57.757 57.345 0.011 0.000 1.260 198 W CB -0.403 29.115 29.460 0.096 0.000 1.131 198 W HN -0.132 nan 8.180 nan 0.000 0.530 199 V N 0.560 120.547 119.914 0.122 0.000 2.358 199 V HA -0.297 3.823 4.120 0.000 0.000 0.246 199 V C 2.122 178.207 176.094 -0.016 0.000 1.047 199 V CA 1.865 64.196 62.300 0.051 0.000 1.035 199 V CB -0.703 31.122 31.823 0.003 0.000 0.658 199 V HN 0.156 nan 8.190 nan 0.000 0.452 200 K N -0.305 120.038 120.400 -0.094 0.000 2.097 200 K HA -0.192 4.128 4.320 0.000 0.000 0.206 200 K C 2.101 178.612 176.600 -0.149 0.000 1.049 200 K CA 1.468 57.674 56.287 -0.136 0.000 0.933 200 K CB -0.398 31.991 32.500 -0.185 0.000 0.717 200 K HN 0.296 nan 8.250 nan 0.000 0.442 201 L N 1.144 122.313 121.223 -0.091 0.000 2.046 201 L HA -0.103 4.237 4.340 0.000 0.000 0.208 201 L C 2.191 179.032 176.870 -0.048 0.000 1.077 201 L CA 1.781 56.588 54.840 -0.055 0.000 0.747 201 L CB -0.705 41.453 42.059 0.165 0.000 0.896 201 L HN 0.107 nan 8.230 nan 0.000 0.432 202 A N -0.319 122.534 122.820 0.055 0.000 1.902 202 A HA -0.211 4.109 4.320 0.000 0.000 0.217 202 A C 2.090 179.662 177.584 -0.019 0.000 1.181 202 A CA 1.875 53.945 52.037 0.054 0.000 0.623 202 A CB -0.783 18.272 19.000 0.092 0.000 0.818 202 A HN 0.617 nan 8.150 nan 0.000 0.443 203 N N 0.152 118.822 118.700 -0.050 0.000 2.270 203 N HA -0.061 4.679 4.740 0.000 0.000 0.181 203 N C 1.865 177.303 175.510 -0.121 0.000 1.016 203 N CA 1.391 54.405 53.050 -0.060 0.000 0.870 203 N CB -0.302 38.149 38.487 -0.060 0.000 0.979 203 N HN 0.444 nan 8.380 nan 0.000 0.431 204 S N 0.825 116.370 115.700 -0.258 0.000 2.383 204 S HA -0.023 4.447 4.470 0.000 0.000 0.227 204 S C 1.057 175.476 174.600 -0.301 0.000 1.026 204 S CA 0.110 58.025 58.200 -0.476 0.000 0.981 204 S CB -0.045 62.467 63.200 -1.146 0.000 0.818 204 S HN 0.186 nan 8.310 nan 0.000 0.472 208 R N 0.662 121.263 120.500 0.168 0.000 2.091 208 R HA -0.042 4.298 4.340 0.000 0.000 0.238 208 R C 2.032 178.407 176.300 0.125 0.000 1.136 208 R CA 2.584 58.794 56.100 0.183 0.000 0.959 208 R CB -0.422 30.047 30.300 0.282 0.000 0.856 208 R HN 0.569 nan 8.270 nan 0.000 0.437 209 I N 0.750 121.387 120.570 0.111 0.000 2.226 209 I HA -0.250 3.920 4.170 0.000 0.000 0.245 209 I C 2.338 178.564 176.117 0.182 0.000 1.100 209 I CA 1.297 62.684 61.300 0.144 0.000 1.374 209 I CB -0.274 37.738 38.000 0.020 0.000 1.057 209 I HN 0.186 nan 8.210 nan 0.000 0.413 210 V N -1.767 118.222 119.914 0.126 0.000 2.407 210 V HA -0.165 3.955 4.120 0.000 0.000 0.248 210 V C 2.275 178.442 176.094 0.121 0.000 1.055 210 V CA 1.462 63.842 62.300 0.133 0.000 1.049 210 V CB -1.056 30.840 31.823 0.121 0.000 0.662 210 V HN 0.223 nan 8.190 nan 0.000 0.455 211 V N 0.587 120.564 119.914 0.104 0.000 2.427 211 V HA -0.162 3.958 4.120 0.000 0.000 0.248 211 V C 2.846 179.015 176.094 0.125 0.000 1.051 211 V CA 2.337 64.712 62.300 0.125 0.000 1.048 211 V CB -0.960 30.921 31.823 0.097 0.000 0.666 211 V HN 0.586 nan 8.190 nan 0.000 0.456 212 R N 0.836 121.372 120.500 0.059 0.000 2.120 212 R HA -0.127 4.213 4.340 0.000 0.000 0.234 212 R C 1.925 178.154 176.300 -0.117 0.000 1.123 212 R CA 1.922 57.985 56.100 -0.060 0.000 0.975 212 R CB -0.293 29.993 30.300 -0.024 0.000 0.866 212 R HN 0.556 nan 8.270 nan 0.000 0.446 213 V N -1.513 118.379 119.914 -0.035 0.000 3.660 213 V HA 0.111 4.231 4.120 0.000 0.000 0.276 213 V C 1.824 177.831 176.094 -0.145 0.000 1.317 213 V CA 0.889 63.104 62.300 -0.141 0.000 1.097 213 V CB -0.368 31.489 31.823 0.056 0.000 0.863 213 V HN 0.513 nan 8.190 nan 0.000 0.438 214 H N 0.096 119.067 119.070 -0.164 0.000 2.426 214 H HA -0.126 4.430 4.556 0.000 0.000 0.298 214 H C 1.700 176.856 175.328 -0.287 0.000 1.107 214 H CA 2.375 58.283 56.048 -0.235 0.000 1.298 214 H CB -0.866 28.702 29.762 -0.323 0.000 1.377 214 H HN 0.428 nan 8.280 nan 0.000 0.519 215 F N 0.116 119.580 119.950 -0.810 0.000 2.206 215 F HA -0.036 4.491 4.527 0.000 0.000 0.298 215 F C 2.090 177.673 175.800 -0.362 0.000 1.090 215 F CA 0.307 57.940 58.000 -0.612 0.000 1.323 215 F CB 0.127 38.741 39.000 -0.644 0.000 1.028 215 F HN 0.213 nan 8.300 nan 0.000 0.492 216 I N -1.186 119.250 120.570 -0.223 0.000 2.585 216 I HA -0.073 4.097 4.170 0.000 0.000 0.254 216 I C 0.148 176.171 176.117 -0.156 0.000 1.129 216 I CA 1.296 62.417 61.300 -0.298 0.000 1.455 216 I CB -0.465 37.099 38.000 -0.728 0.000 1.111 216 I HN 0.011 nan 8.210 nan 0.000 0.433 217 D N 0.630 120.965 120.400 -0.108 0.000 2.429 217 D HA 0.047 4.687 4.640 0.000 0.000 0.255 217 D C 0.957 177.294 176.300 0.062 0.000 1.257 217 D CA -0.029 53.998 54.000 0.045 0.000 0.890 217 D CB 1.024 41.937 40.800 0.189 0.000 1.267 217 D HN 0.174 nan 8.370 nan 0.000 0.521 218 E N 0.793 121.022 120.200 0.049 0.000 2.160 218 E HA -0.165 4.185 4.350 0.000 0.000 0.195 218 E C 0.956 177.607 176.600 0.085 0.000 0.991 218 E CA 1.387 57.827 56.400 0.067 0.000 0.810 218 E CB 0.498 30.236 29.700 0.063 0.000 0.742 218 E HN 0.282 nan 8.360 nan 0.000 0.466 219 T N 1.434 116.042 114.554 0.089 0.000 2.708 219 T HA -0.184 4.166 4.350 0.000 0.000 0.266 219 T C 1.757 176.531 174.700 0.124 0.000 1.037 219 T CA 1.281 63.436 62.100 0.092 0.000 1.146 219 T CB -0.311 68.609 68.868 0.087 0.000 0.865 219 T HN 0.166 nan 8.240 nan 0.000 0.435 220 L N 1.460 122.782 121.223 0.165 0.000 2.046 220 L HA 0.082 4.422 4.340 0.000 0.000 0.208 220 L C 2.575 179.599 176.870 0.258 0.000 1.077 220 L CA 1.857 56.839 54.840 0.236 0.000 0.747 220 L CB -1.073 41.145 42.059 0.266 0.000 0.896 220 L HN 0.217 nan 8.230 nan 0.000 0.432 221 A N -0.347 122.586 122.820 0.187 0.000 1.883 221 A HA -0.255 4.065 4.320 0.000 0.000 0.217 221 A C 2.322 179.994 177.584 0.147 0.000 1.186 221 A CA 2.136 54.272 52.037 0.165 0.000 0.624 221 A CB -0.565 18.509 19.000 0.124 0.000 0.822 221 A HN 0.536 nan 8.150 nan 0.000 0.444 222 K N -0.587 119.878 120.400 0.108 0.000 2.283 222 K HA -0.108 4.212 4.320 0.000 0.000 0.202 222 K C 1.912 178.543 176.600 0.053 0.000 1.048 222 K CA 1.129 57.457 56.287 0.068 0.000 0.948 222 K CB -0.057 32.471 32.500 0.048 0.000 0.742 222 K HN 0.675 nan 8.250 nan 0.000 0.458 223 E N -0.420 119.829 120.200 0.081 0.000 2.268 223 E HA -0.160 4.190 4.350 0.000 0.000 0.195 223 E C 0.567 177.019 176.600 -0.248 0.000 0.995 223 E CA 1.085 57.449 56.400 -0.060 0.000 0.836 223 E CB 0.263 29.959 29.700 -0.006 0.000 0.763 223 E HN 0.390 nan 8.360 nan 0.000 0.491 224 Y N -1.614 118.710 120.300 0.040 0.000 2.441 224 Y HA 0.194 4.744 4.550 0.000 0.000 0.266 224 Y C 1.548 177.460 175.900 0.019 0.000 1.093 224 Y CA -0.415 57.704 58.100 0.033 0.000 1.246 224 Y CB 0.199 38.686 38.460 0.045 0.000 1.262 224 Y HN -0.031 nan 8.280 nan 0.000 0.518 225 I N 0.028 120.693 120.570 0.159 0.000 2.286 225 I HA -0.298 3.872 4.170 0.000 0.000 0.248 225 I C 1.807 177.946 176.117 0.036 0.000 1.115 225 I CA 1.689 63.037 61.300 0.080 0.000 1.392 225 I CB 0.087 38.115 38.000 0.047 0.000 1.065 225 I HN 0.188 nan 8.210 nan 0.000 0.418 226 T N 0.878 115.447 114.554 0.024 0.000 2.777 226 T HA -0.143 4.207 4.350 0.000 0.000 0.266 226 T C 1.813 176.513 174.700 0.000 0.000 1.040 226 T CA 1.217 63.318 62.100 0.002 0.000 1.141 226 T CB -0.087 68.777 68.868 -0.007 0.000 0.868 226 T HN 0.376 nan 8.240 nan 0.000 0.444 227 K N 1.327 121.731 120.400 0.006 0.000 2.148 227 K HA 0.088 4.408 4.320 0.000 0.000 0.204 227 K C 2.653 179.268 176.600 0.024 0.000 1.050 227 K CA 1.062 57.354 56.287 0.009 0.000 0.942 227 K CB -0.236 32.268 32.500 0.006 0.000 0.724 227 K HN 0.277 nan 8.250 nan 0.000 0.446 228 A N 1.500 124.345 122.820 0.041 0.000 1.902 228 A HA -0.094 4.226 4.320 0.000 0.000 0.217 228 A C 2.011 179.583 177.584 -0.021 0.000 1.181 228 A CA 1.220 53.269 52.037 0.019 0.000 0.623 228 A CB -0.427 18.589 19.000 0.027 0.000 0.818 228 A HN 0.170 nan 8.150 nan 0.000 0.443 229 L N -0.326 120.881 121.223 -0.027 0.000 2.567 229 L HA 0.070 4.410 4.340 0.000 0.000 0.225 229 L C 0.330 177.179 176.870 -0.035 0.000 1.119 229 L CA -0.224 54.587 54.840 -0.049 0.000 0.871 229 L CB -0.142 41.879 42.059 -0.063 0.000 1.036 229 L HN 0.229 nan 8.230 nan 0.000 0.459 230 D N 1.434 121.821 120.400 -0.022 0.000 2.389 230 D HA 0.014 4.654 4.640 0.000 0.000 0.263 230 D C -1.516 174.772 176.300 -0.020 0.000 1.255 230 D CA -1.501 52.488 54.000 -0.017 0.000 0.914 230 D CB 1.570 42.362 40.800 -0.013 0.000 1.116 230 D HN -0.069 nan 8.370 nan 0.000 0.502 231 P HA -0.219 nan 4.420 nan 0.000 0.217 231 P C 1.171 178.459 177.300 -0.019 0.000 1.151 231 P CA 1.841 64.928 63.100 -0.021 0.000 0.849 231 P CB 0.045 31.736 31.700 -0.015 0.000 0.787 232 K N -0.553 119.838 120.400 -0.015 0.000 2.360 232 K HA -0.108 4.212 4.320 0.000 0.000 0.201 232 K C 1.195 177.787 176.600 -0.014 0.000 1.046 232 K CA 1.655 57.934 56.287 -0.013 0.000 0.945 232 K CB -0.841 31.652 32.500 -0.010 0.000 0.750 232 K HN 0.199 nan 8.250 nan 0.000 0.464 233 N N -0.117 118.574 118.700 -0.015 0.000 2.336 233 N HA 0.092 4.832 4.740 0.000 0.000 0.189 233 N C 0.491 175.990 175.510 -0.019 0.000 1.113 233 N CA 0.179 53.221 53.050 -0.012 0.000 0.858 233 N CB 0.873 39.357 38.487 -0.005 0.000 0.970 233 N HN 0.520 nan 8.380 nan 0.000 0.471 234 G N 0.008 108.792 108.800 -0.027 0.000 2.253 234 G HA2 -0.097 3.863 3.960 0.000 0.000 0.209 234 G HA3 -0.097 3.863 3.960 0.000 0.000 0.209 234 G C 0.460 175.328 174.900 -0.052 0.000 0.997 234 G CA -0.309 44.768 45.100 -0.038 0.000 0.640 234 G HN 0.697 nan 8.290 nan 0.000 0.496 235 G N -1.683 107.086 108.800 -0.052 0.000 2.796 235 G HA2 0.368 4.328 3.960 0.000 0.000 0.571 235 G HA3 0.368 4.328 3.960 0.000 0.000 0.571 235 G C 0.302 175.147 174.900 -0.091 0.000 1.370 235 G CA 0.716 45.776 45.100 -0.067 0.000 0.856 235 G HN 2.022 nan 8.290 nan 0.000 0.538 236 V N -2.081 117.766 119.914 -0.113 0.000 3.204 236 V HA 0.825 4.945 4.120 0.000 0.000 0.316 236 V C 1.104 177.112 176.094 -0.144 0.000 1.160 236 V CA -1.315 60.894 62.300 -0.151 0.000 1.044 236 V CB 1.657 33.379 31.823 -0.170 0.000 1.136 236 V HN 1.014 nan 8.190 nan 0.000 0.455 237 I N 1.477 121.950 120.570 -0.162 0.000 2.406 237 I HA 0.237 4.407 4.170 0.000 0.000 0.293 237 I C 0.820 176.917 176.117 -0.033 0.000 1.101 237 I CA 0.551 61.806 61.300 -0.075 0.000 1.334 237 I CB 0.236 38.220 38.000 -0.026 0.000 1.421 237 I HN 0.818 nan 8.210 nan 0.000 0.513 238 E N 3.675 123.864 120.200 -0.018 0.000 2.539 238 E HA 0.143 4.493 4.350 0.000 0.000 0.215 238 E C -0.492 176.213 176.600 0.176 0.000 0.965 238 E CA -0.078 56.337 56.400 0.025 0.000 1.019 238 E CB 0.826 30.506 29.700 -0.034 0.000 1.059 238 E HN 0.588 nan 8.360 nan 0.000 0.496 239 D N 0.398 120.860 120.400 0.105 0.000 2.457 239 D HA 0.242 4.882 4.640 0.000 0.000 0.240 239 D C 1.049 177.404 176.300 0.091 0.000 1.041 239 D CA -0.493 53.564 54.000 0.095 0.000 0.861 239 D CB 2.281 43.112 40.800 0.052 0.000 1.394 239 D HN -0.108 nan 8.370 nan 0.000 0.473 240 I N 0.795 121.414 120.570 0.081 0.000 2.335 240 I HA -0.289 3.881 4.170 0.000 0.000 0.251 240 I C 2.440 178.602 176.117 0.074 0.000 1.129 240 I CA 1.108 62.455 61.300 0.079 0.000 1.402 240 I CB -0.240 37.795 38.000 0.058 0.000 1.069 240 I HN 0.319 nan 8.210 nan 0.000 0.424 241 S N -0.763 114.971 115.700 0.056 0.000 2.469 241 S HA -0.081 4.389 4.470 0.000 0.000 0.238 241 S C 1.741 176.376 174.600 0.058 0.000 0.998 241 S CA 1.136 59.365 58.200 0.047 0.000 0.957 241 S CB -0.246 62.970 63.200 0.027 0.000 0.764 241 S HN 0.326 nan 8.310 nan 0.000 0.514 242 S N 1.426 117.162 115.700 0.061 0.000 2.540 242 S HA 0.140 4.610 4.470 0.000 0.000 0.218 242 S C 0.447 175.156 174.600 0.181 0.000 0.977 242 S CA -0.466 57.766 58.200 0.054 0.000 0.918 242 S CB -0.116 63.063 63.200 -0.035 0.000 0.806 242 S HN 0.862 nan 8.310 nan 0.000 0.496 243 E N 1.543 121.846 120.200 0.172 0.000 2.415 243 E HA 0.343 4.693 4.350 0.000 0.000 0.262 243 E C -0.354 176.328 176.600 0.136 0.000 1.038 243 E CA -0.277 56.239 56.400 0.192 0.000 0.921 243 E CB 0.497 30.299 29.700 0.169 0.000 0.950 243 E HN 0.123 nan 8.360 nan 0.000 0.438 244 A N 3.764 126.639 122.820 0.091 0.000 2.253 244 A HA 0.396 4.716 4.320 0.000 0.000 0.316 244 A C -0.483 176.928 177.584 -0.290 0.000 1.327 244 A CA -0.711 51.169 52.037 -0.262 0.000 0.917 244 A CB 0.224 19.167 19.000 -0.095 0.000 1.162 244 A HN 0.681 nan 8.150 nan 0.000 0.535 245 K N 1.878 121.966 120.400 -0.521 0.000 2.512 245 K HA 0.798 5.118 4.320 0.000 0.000 0.263 245 K C -1.554 174.629 176.600 -0.696 0.000 0.966 245 K CA -0.714 55.246 56.287 -0.545 0.000 0.851 245 K CB 1.941 34.243 32.500 -0.330 0.000 1.395 245 K HN 0.478 nan 8.250 nan 0.000 0.440 246 I N 1.616 121.801 120.570 -0.642 0.000 2.545 246 I HA 0.479 4.649 4.170 0.000 0.000 0.292 246 I C -1.619 174.297 176.117 -0.335 0.000 1.040 246 I CA -0.462 60.545 61.300 -0.489 0.000 1.068 246 I CB 1.554 39.285 38.000 -0.448 0.000 1.251 246 I HN 0.900 nan 8.210 nan 0.000 0.424 247 K N 3.583 123.832 120.400 -0.252 0.000 2.578 247 K HA 0.373 4.693 4.320 0.000 0.000 0.287 247 K C -1.134 175.387 176.600 -0.133 0.000 1.010 247 K CA -0.806 55.369 56.287 -0.188 0.000 0.889 247 K CB 1.408 33.794 32.500 -0.190 0.000 1.514 247 K HN 0.374 nan 8.250 nan 0.000 0.424 248 S N 0.567 116.206 115.700 -0.100 0.000 2.552 248 S HA 0.226 4.696 4.470 0.000 0.000 0.289 248 S C -0.289 174.272 174.600 -0.066 0.000 1.304 248 S CA 0.523 58.680 58.200 -0.072 0.000 1.063 248 S CB -0.328 62.838 63.200 -0.056 0.000 0.848 248 S HN 0.736 nan 8.310 nan 0.000 0.499 249 S N 2.502 118.170 115.700 -0.053 0.000 2.688 249 S HA 0.379 4.849 4.470 0.000 0.000 0.275 249 S C 0.421 175.002 174.600 -0.032 0.000 1.175 249 S CA -0.206 57.967 58.200 -0.045 0.000 0.818 249 S CB 0.870 64.039 63.200 -0.052 0.000 1.157 249 S HN 0.693 nan 8.310 nan 0.000 0.482 250 D N 0.430 120.813 120.400 -0.027 0.000 2.224 250 D HA -0.039 4.601 4.640 0.000 0.000 0.205 250 D C 0.395 176.684 176.300 -0.019 0.000 0.965 250 D CA 0.759 54.746 54.000 -0.021 0.000 0.852 250 D CB -0.299 40.488 40.800 -0.021 0.000 0.947 250 D HN 0.547 nan 8.370 nan 0.000 0.494 254 L N 1.194 122.397 121.223 -0.034 0.000 2.393 254 L HA 0.689 5.029 4.340 0.000 0.000 0.260 254 L C -1.241 175.605 176.870 -0.040 0.000 1.002 254 L CA -1.099 53.719 54.840 -0.037 0.000 0.818 254 L CB 2.296 44.325 42.059 -0.051 0.000 1.369 254 L HN 0.293 nan 8.230 nan 0.000 0.412 255 L N 2.585 123.786 121.223 -0.037 0.000 2.298 255 L HA 0.404 4.744 4.340 0.000 0.000 0.284 255 L C 0.038 176.878 176.870 -0.049 0.000 1.013 255 L CA -0.056 54.759 54.840 -0.041 0.000 0.824 255 L CB 1.189 43.227 42.059 -0.035 0.000 1.221 255 L HN 0.525 nan 8.230 nan 0.000 0.418 256 N N 2.817 121.482 118.700 -0.058 0.000 2.294 256 N HA -0.051 4.689 4.740 0.000 0.000 0.263 256 N C -0.139 175.335 175.510 -0.061 0.000 1.281 256 N CA 0.541 53.551 53.050 -0.066 0.000 0.846 256 N CB 0.644 39.089 38.487 -0.070 0.000 1.061 256 N HN 0.826 nan 8.380 nan 0.000 0.478 260 A N 0.147 122.852 122.820 -0.191 0.000 1.873 260 A HA -0.259 4.061 4.320 0.000 0.000 0.218 260 A C 2.320 179.637 177.584 -0.445 0.000 1.193 260 A CA 2.841 54.642 52.037 -0.395 0.000 0.629 260 A CB -0.703 18.084 19.000 -0.355 0.000 0.826 260 A HN 0.361 nan 8.150 nan 0.000 0.447 261 S N -1.308 114.308 115.700 -0.140 0.000 2.406 261 S HA -0.058 4.412 4.470 0.000 0.000 0.228 261 S C 1.858 176.466 174.600 0.013 0.000 1.020 261 S CA 1.312 59.551 58.200 0.065 0.000 0.965 261 S CB -0.369 62.895 63.200 0.106 0.000 0.798 261 S HN 0.271 nan 8.310 nan 0.000 0.488 262 V N 2.318 122.204 119.914 -0.047 0.000 2.346 262 V HA -0.027 4.093 4.120 0.000 0.000 0.244 262 V C 2.063 178.135 176.094 -0.037 0.000 1.037 262 V CA 1.674 63.960 62.300 -0.023 0.000 1.029 262 V CB -0.484 31.332 31.823 -0.010 0.000 0.663 262 V HN 0.500 nan 8.190 nan 0.000 0.454 263 N N -1.075 117.582 118.700 -0.071 0.000 2.482 263 N HA 0.002 4.742 4.740 0.000 0.000 0.179 263 N C 1.787 177.238 175.510 -0.099 0.000 1.039 263 N CA 0.443 53.449 53.050 -0.073 0.000 0.884 263 N CB 0.051 38.502 38.487 -0.060 0.000 1.113 263 N HN 0.359 nan 8.380 nan 0.000 0.440 264 E N 0.620 120.710 120.200 -0.183 0.000 2.028 264 E HA -0.037 4.313 4.350 0.000 0.000 0.190 264 E C 1.394 177.939 176.600 -0.092 0.000 0.984 264 E CA 1.088 57.353 56.400 -0.225 0.000 0.800 264 E CB -0.327 29.090 29.700 -0.472 0.000 0.758 264 E HN 0.402 nan 8.360 nan 0.000 0.448 265 Y N 0.280 120.575 120.300 -0.009 0.000 2.517 265 Y HA 0.142 4.692 4.550 0.000 0.000 0.281 265 Y C 0.380 176.252 175.900 -0.047 0.000 1.125 265 Y CA -0.102 57.992 58.100 -0.010 0.000 1.283 265 Y CB -0.699 37.783 38.460 0.037 0.000 1.042 265 Y HN 0.059 nan 8.280 nan 0.000 0.547 266 N N 0.543 119.282 118.700 0.064 0.000 2.740 266 N HA -0.224 4.516 4.740 0.000 0.000 0.248 266 N C 0.364 175.862 175.510 -0.020 0.000 1.062 266 N CA 0.822 53.855 53.050 -0.029 0.000 0.704 266 N CB -0.942 37.483 38.487 -0.102 0.000 0.968 266 N HN 0.550 nan 8.380 nan 0.000 0.547 267 E N -1.468 118.769 120.200 0.062 0.000 2.399 267 E HA 0.070 4.420 4.350 0.000 0.000 0.205 267 E C -0.148 176.513 176.600 0.102 0.000 0.906 267 E CA 0.443 56.885 56.400 0.069 0.000 0.998 267 E CB 0.607 30.423 29.700 0.193 0.000 1.002 267 E HN 0.165 nan 8.360 nan 0.000 0.501 268 T N 2.364 116.969 114.554 0.085 0.000 2.744 268 T HA 0.379 4.729 4.350 0.000 0.000 0.291 268 T C -0.103 174.667 174.700 0.116 0.000 0.957 268 T CA -0.515 61.628 62.100 0.071 0.000 1.002 268 T CB 0.990 69.810 68.868 -0.080 0.000 0.919 268 T HN -0.082 nan 8.240 nan 0.000 0.468 272 A N 0.335 123.262 122.820 0.178 0.000 1.898 272 A HA 0.104 4.424 4.320 0.000 0.000 0.216 272 A C 2.462 180.252 177.584 0.344 0.000 1.181 272 A CA 2.900 55.093 52.037 0.260 0.000 0.620 272 A CB -0.927 18.162 19.000 0.148 0.000 0.819 272 A HN 0.854 nan 8.150 nan 0.000 0.442 273 T N 0.097 114.812 114.554 0.269 0.000 2.622 273 T HA -0.149 4.201 4.350 0.000 0.000 0.266 273 T C 1.868 176.814 174.700 0.411 0.000 1.047 273 T CA 1.510 63.783 62.100 0.288 0.000 1.159 273 T CB -0.397 68.643 68.868 0.286 0.000 0.863 273 T HN 0.438 nan 8.240 nan 0.000 0.422 274 I N -0.324 120.537 120.570 0.485 0.000 2.361 274 I HA -0.146 4.024 4.170 0.000 0.000 0.251 274 I C 2.265 178.558 176.117 0.293 0.000 1.133 274 I CA 1.309 62.914 61.300 0.509 0.000 1.413 274 I CB -0.079 38.160 38.000 0.398 0.000 1.073 274 I HN 0.459 nan 8.210 nan 0.000 0.424 275 W N 1.597 122.926 121.300 0.048 0.000 2.355 275 W HA -0.100 4.560 4.660 0.000 0.000 0.309 275 W C 2.247 178.763 176.519 -0.004 0.000 1.206 275 W CA 1.857 59.186 57.345 -0.027 0.000 1.284 275 W CB -0.937 28.498 29.460 -0.042 0.000 1.145 275 W HN 0.107 nan 8.180 nan 0.000 0.502 276 G N -0.447 108.239 108.800 -0.191 0.000 2.476 276 G HA2 -0.364 3.596 3.960 0.000 0.000 0.218 276 G HA3 -0.364 3.596 3.960 0.000 0.000 0.218 276 G C 1.229 175.720 174.900 -0.681 0.000 1.164 276 G CA 1.427 46.161 45.100 -0.611 0.000 0.768 276 G HN 0.392 nan 8.290 nan 0.000 0.560 277 Y N 0.482 120.565 120.300 -0.362 0.000 2.163 277 Y HA 0.082 4.632 4.550 0.000 0.000 0.288 277 Y C 2.870 178.483 175.900 -0.478 0.000 1.136 277 Y CA 0.808 58.568 58.100 -0.567 0.000 1.147 277 Y CB -0.489 37.768 38.460 -0.338 0.000 0.987 277 Y HN 0.048 nan 8.280 nan 0.000 0.509 278 L N -0.311 120.854 121.223 -0.097 0.000 2.042 278 L HA -0.258 4.082 4.340 0.000 0.000 0.210 278 L C 2.063 178.825 176.870 -0.180 0.000 1.076 278 L CA 1.959 56.759 54.840 -0.067 0.000 0.749 278 L CB -0.564 41.455 42.059 -0.066 0.000 0.893 278 L HN 0.229 nan 8.230 nan 0.000 0.432 279 D N -0.088 120.038 120.400 -0.457 0.000 2.084 279 D HA -0.137 4.503 4.640 0.000 0.000 0.196 279 D C 2.184 178.326 176.300 -0.263 0.000 0.985 279 D CA 1.387 55.116 54.000 -0.451 0.000 0.826 279 D CB -0.131 40.117 40.800 -0.918 0.000 0.978 279 D HN 0.175 nan 8.370 nan 0.000 0.456 280 G N -1.143 107.454 108.800 -0.339 0.000 2.432 280 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 280 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 280 G C 1.248 176.203 174.900 0.092 0.000 1.135 280 G CA 0.542 45.547 45.100 -0.160 0.000 0.767 280 G HN 0.448 nan 8.290 nan 0.000 0.550 281 Y N 0.074 120.361 120.300 -0.021 0.000 2.490 281 Y HA 0.147 4.697 4.550 0.000 0.000 0.281 281 Y C 0.829 176.770 175.900 0.069 0.000 1.174 281 Y CA -0.269 57.837 58.100 0.010 0.000 1.295 281 Y CB 0.206 38.748 38.460 0.136 0.000 1.062 281 Y HN 0.076 nan 8.280 nan 0.000 0.522 282 K N 1.641 122.156 120.400 0.193 0.000 3.148 282 K HA -0.223 4.097 4.320 0.000 0.000 0.267 282 K C -0.865 175.894 176.600 0.264 0.000 0.996 282 K CA 0.578 56.957 56.287 0.153 0.000 0.737 282 K CB -1.089 31.484 32.500 0.120 0.000 1.308 282 K HN 0.272 nan 8.250 nan 0.000 0.470 283 D N 1.193 121.751 120.400 0.263 0.000 2.317 283 D HA 0.064 4.704 4.640 0.000 0.000 0.252 283 D C -0.937 175.296 176.300 -0.112 0.000 1.174 283 D CA -1.953 52.157 54.000 0.184 0.000 0.866 283 D CB 1.117 42.018 40.800 0.169 0.000 1.127 283 D HN 0.085 nan 8.370 nan 0.000 0.467 284 P HA -0.052 nan 4.420 nan 0.000 0.234 284 P C 0.909 177.935 177.300 -0.457 0.000 1.167 284 P CA 0.402 63.322 63.100 -0.300 0.000 0.763 284 P CB 0.423 31.940 31.700 -0.305 0.000 0.835 285 R N -0.821 119.304 120.500 -0.625 0.000 2.276 285 R HA 0.012 4.352 4.340 0.000 0.000 0.203 285 R C 2.194 178.052 176.300 -0.736 0.000 1.017 285 R CA 0.101 55.695 56.100 -0.844 0.000 1.010 285 R CB -0.693 28.953 30.300 -1.089 0.000 0.900 285 R HN 0.142 nan 8.270 nan 0.000 0.469 286 L N 0.361 121.331 121.223 -0.423 0.000 2.012 286 L HA -0.187 4.153 4.340 0.000 0.000 0.210 286 L C 2.157 178.905 176.870 -0.204 0.000 1.073 286 L CA 1.976 56.650 54.840 -0.276 0.000 0.748 286 L CB -0.796 41.030 42.059 -0.388 0.000 0.891 286 L HN -0.000 nan 8.230 nan 0.000 0.431 287 S N -1.223 114.357 115.700 -0.199 0.000 2.428 287 S HA -0.036 4.434 4.470 0.000 0.000 0.230 287 S C 2.025 176.614 174.600 -0.018 0.000 1.014 287 S CA 0.910 59.111 58.200 0.003 0.000 0.957 287 S CB -0.338 62.880 63.200 0.030 0.000 0.784 287 S HN 0.647 nan 8.310 nan 0.000 0.499 288 A N -0.140 122.578 122.820 -0.171 0.000 1.970 288 A HA 0.113 4.433 4.320 0.000 0.000 0.216 288 A C 1.785 179.357 177.584 -0.020 0.000 1.170 288 A CA 0.939 52.893 52.037 -0.139 0.000 0.645 288 A CB -0.596 18.239 19.000 -0.275 0.000 0.816 288 A HN 0.636 nan 8.150 nan 0.000 0.447 289 Y N -1.712 118.422 120.300 -0.276 0.000 2.347 289 Y HA 0.327 4.877 4.550 0.000 0.000 0.294 289 Y C 0.298 175.731 175.900 -0.779 0.000 1.117 289 Y CA -0.720 56.998 58.100 -0.638 0.000 1.184 289 Y CB -0.363 37.350 38.460 -1.244 0.000 1.047 289 Y HN 0.221 nan 8.280 nan 0.000 0.546 290 F N -1.040 119.025 119.950 0.192 0.000 2.603 290 F HA 0.486 5.013 4.527 0.000 0.000 0.317 290 F C 0.452 176.423 175.800 0.284 0.000 1.066 290 F CA -1.566 56.572 58.000 0.230 0.000 0.941 290 F CB 1.109 40.255 39.000 0.245 0.000 1.291 290 F HN -0.368 nan 8.300 nan 0.000 0.472 291 T N -2.265 112.548 114.554 0.431 0.000 2.902 291 T HA 0.442 4.792 4.350 0.000 0.000 0.280 291 T C -0.408 174.366 174.700 0.124 0.000 0.992 291 T CA -0.910 61.337 62.100 0.245 0.000 1.015 291 T CB 1.102 70.066 68.868 0.161 0.000 1.044 291 T HN 0.572 nan 8.240 nan 0.000 0.520 292 E N 0.081 120.196 120.200 -0.141 0.000 2.301 292 E HA 0.489 4.839 4.350 0.000 0.000 0.275 292 E C 0.518 176.979 176.600 -0.232 0.000 1.030 292 E CA -0.784 55.325 56.400 -0.486 0.000 0.852 292 E CB 1.087 30.450 29.700 -0.563 0.000 1.060 292 E HN 0.822 nan 8.360 nan 0.000 0.401 293 G N 0.915 109.529 108.800 -0.309 0.000 2.557 293 G HA2 0.498 4.458 3.960 0.000 0.000 0.302 293 G HA3 0.498 4.458 3.960 0.000 0.000 0.302 293 G C -0.585 174.380 174.900 0.107 0.000 1.311 293 G CA -0.377 44.731 45.100 0.013 0.000 1.030 293 G HN 0.487 nan 8.290 nan 0.000 0.509 294 T N -3.252 111.546 114.554 0.406 0.000 2.909 294 T HA 0.559 4.909 4.350 0.000 0.000 0.299 294 T C -1.685 173.312 174.700 0.496 0.000 1.073 294 T CA -0.650 61.691 62.100 0.403 0.000 0.999 294 T CB 1.973 70.919 68.868 0.131 0.000 1.098 294 T HN 0.576 nan 8.240 nan 0.000 0.477 295 Y N 1.401 121.832 120.300 0.218 0.000 2.327 295 Y HA 0.585 5.135 4.550 0.000 0.000 0.325 295 Y C 0.364 176.197 175.900 -0.111 0.000 0.999 295 Y CA 0.632 58.747 58.100 0.026 0.000 1.195 295 Y CB 0.914 39.267 38.460 -0.178 0.000 1.132 295 Y HN 1.533 nan 8.280 nan 0.000 0.455 296 G N 2.976 111.286 108.800 -0.816 0.000 2.685 296 G HA2 0.240 4.200 3.960 0.000 0.000 0.387 296 G HA3 0.240 4.200 3.960 0.000 0.000 0.387 296 G C -1.066 173.528 174.900 -0.511 0.000 1.324 296 G CA -0.435 44.022 45.100 -1.072 0.000 0.878 296 G HN 1.492 nan 8.290 nan 0.000 0.527 297 S N -1.036 114.490 115.700 -0.289 0.000 2.618 297 S HA 1.003 5.473 4.470 0.000 0.000 0.277 297 S C 1.118 175.687 174.600 -0.050 0.000 1.138 297 S CA 0.602 58.699 58.200 -0.172 0.000 0.844 297 S CB 1.537 64.614 63.200 -0.206 0.000 1.127 297 S HN 3.041 nan 8.310 nan 0.000 0.474 298 G N 2.037 110.773 108.800 -0.107 0.000 2.583 298 G HA2 -0.346 3.614 3.960 0.000 0.000 0.292 298 G HA3 -0.346 3.614 3.960 0.000 0.000 0.292 298 G C 1.020 175.791 174.900 -0.215 0.000 1.203 298 G CA 1.296 46.301 45.100 -0.158 0.000 0.987 298 G HN 2.188 nan 8.290 nan 0.000 0.554 299 S N -0.441 115.006 115.700 -0.421 0.000 2.561 299 S HA 0.072 4.542 4.470 0.000 0.000 0.225 299 S C 1.690 176.068 174.600 -0.370 0.000 0.977 299 S CA 1.425 59.357 58.200 -0.446 0.000 0.926 299 S CB -0.367 62.463 63.200 -0.617 0.000 0.769 299 S HN 0.667 nan 8.310 nan 0.000 0.533 300 W N 1.786 123.064 121.300 -0.037 0.000 2.704 300 W HA 0.526 5.186 4.660 0.000 0.000 0.266 300 W C 1.297 177.799 176.519 -0.029 0.000 1.266 300 W CA -0.436 56.896 57.345 -0.023 0.000 1.377 300 W CB -0.170 29.269 29.460 -0.035 0.000 1.082 300 W HN 0.275 nan 8.180 nan 0.000 0.608 301 A N 1.900 124.790 122.820 0.116 0.000 2.567 301 A HA 0.053 4.373 4.320 0.000 0.000 0.240 301 A C 0.047 177.710 177.584 0.132 0.000 1.053 301 A CA 0.480 52.552 52.037 0.058 0.000 0.755 301 A CB -0.068 18.921 19.000 -0.019 0.000 0.978 301 A HN 0.354 nan 8.150 nan 0.000 0.507 302 Q N 1.077 121.009 119.800 0.219 0.000 2.282 302 Q HA 0.510 4.850 4.340 0.000 0.000 0.260 302 Q C -0.619 175.614 176.000 0.388 0.000 0.964 302 Q CA -0.378 55.600 55.803 0.291 0.000 0.880 302 Q CB 2.066 31.005 28.738 0.336 0.000 1.286 302 Q HN 0.748 nan 8.270 nan 0.000 0.445 303 T N 0.782 115.492 114.554 0.260 0.000 2.888 303 T HA 0.855 5.205 4.350 0.000 0.000 0.284 303 T C -0.278 174.350 174.700 -0.119 0.000 1.017 303 T CA -0.378 61.771 62.100 0.082 0.000 1.022 303 T CB 1.602 70.463 68.868 -0.011 0.000 1.013 303 T HN 0.844 nan 8.240 nan 0.000 0.465 304 G N 0.814 109.207 108.800 -0.680 0.000 2.324 304 G HA2 0.319 4.279 3.960 0.000 0.000 0.293 304 G HA3 0.319 4.279 3.960 0.000 0.000 0.293 304 G C -2.183 171.924 174.900 -1.322 0.000 1.297 304 G CA -0.966 43.625 45.100 -0.847 0.000 0.853 304 G HN 0.516 nan 8.290 nan 0.000 0.535 305 Y N 0.769 120.769 120.300 -0.501 0.000 2.556 305 Y HA 0.523 5.073 4.550 0.000 0.000 0.352 305 Y C 0.186 175.876 175.900 -0.349 0.000 1.006 305 Y CA -0.129 57.796 58.100 -0.292 0.000 1.277 305 Y CB 0.163 38.694 38.460 0.119 0.000 1.136 305 Y HN 0.290 nan 8.280 nan 0.000 0.523 306 F N 5.984 125.914 119.950 -0.033 0.000 2.361 306 F HA 0.418 4.945 4.527 0.000 0.000 0.364 306 F C -2.157 173.593 175.800 -0.083 0.000 1.117 306 F CA -2.520 55.394 58.000 -0.145 0.000 1.071 306 F CB 1.255 40.252 39.000 -0.005 0.000 1.188 306 F HN 0.298 nan 8.300 nan 0.000 0.464 307 P HA 0.310 nan 4.420 nan 0.000 0.280 307 P C -0.960 176.525 177.300 0.308 0.000 1.272 307 P CA -0.435 62.683 63.100 0.031 0.000 0.819 307 P CB 2.541 34.168 31.700 -0.122 0.000 1.122 308 V N 0.686 120.765 119.914 0.276 0.000 2.495 308 V HA 0.485 4.605 4.120 0.000 0.000 0.298 308 V C 0.692 176.898 176.094 0.187 0.000 1.031 308 V CA -0.908 61.607 62.300 0.358 0.000 0.871 308 V CB 1.108 33.041 31.823 0.184 0.000 0.988 308 V HN 0.790 nan 8.190 nan 0.000 0.432 309 A N 7.792 130.624 122.820 0.021 0.000 2.466 309 A HA 0.522 4.842 4.320 0.000 0.000 0.238 309 A C -2.071 175.397 177.584 -0.194 0.000 1.074 309 A CA -0.820 50.949 52.037 -0.447 0.000 0.774 309 A CB -0.225 17.995 19.000 -1.301 0.000 1.015 309 A HN 0.659 nan 8.150 nan 0.000 0.498 310 P HA 0.157 nan 4.420 nan 0.000 0.275 310 P C -0.339 177.004 177.300 0.072 0.000 1.228 310 P CA 0.462 63.585 63.100 0.038 0.000 0.786 310 P CB 0.256 32.006 31.700 0.083 0.000 0.927 311 T N -0.176 114.514 114.554 0.226 0.000 3.626 311 T HA -0.239 4.111 4.350 0.000 0.000 0.393 311 T C 0.453 175.245 174.700 0.152 0.000 0.765 311 T CA 0.754 63.012 62.100 0.264 0.000 2.006 311 T CB -2.308 66.712 68.868 0.252 0.000 1.739 311 T HN 0.734 nan 8.240 nan 0.000 0.720 312 N N 0.676 119.472 118.700 0.160 0.000 2.356 312 N HA 0.107 4.847 4.740 0.000 0.000 0.252 312 N C 1.273 176.893 175.510 0.184 0.000 1.241 312 N CA 0.414 53.541 53.050 0.128 0.000 0.861 312 N CB 0.393 38.954 38.487 0.125 0.000 1.075 312 N HN 0.550 nan 8.380 nan 0.000 0.461 313 S N 1.598 117.408 115.700 0.182 0.000 2.524 313 S HA 0.162 4.632 4.470 0.000 0.000 0.215 313 S C 0.245 174.982 174.600 0.227 0.000 0.986 313 S CA -0.093 58.286 58.200 0.299 0.000 0.911 313 S CB 0.380 63.717 63.200 0.228 0.000 0.805 313 S HN 0.412 nan 8.310 nan 0.000 0.501 314 K N 2.392 122.866 120.400 0.123 0.000 2.098 314 K HA 0.585 4.905 4.320 0.000 0.000 0.261 314 K C 0.066 176.632 176.600 -0.057 0.000 0.987 314 K CA -0.255 56.065 56.287 0.055 0.000 0.916 314 K CB 1.179 33.727 32.500 0.081 0.000 1.039 314 K HN 0.122 nan 8.250 nan 0.000 0.455 315 S N 1.233 116.879 115.700 -0.090 0.000 2.600 315 S HA 0.071 4.541 4.470 0.000 0.000 0.265 315 S C -0.027 174.470 174.600 -0.171 0.000 1.325 315 S CA -0.505 57.593 58.200 -0.170 0.000 1.002 315 S CB 0.449 63.567 63.200 -0.136 0.000 0.921 315 S HN 0.431 nan 8.310 nan 0.000 0.554 316 K N 0.900 121.155 120.400 -0.242 0.000 2.436 316 K HA 0.189 4.509 4.320 0.000 0.000 0.275 316 K C -0.232 176.284 176.600 -0.141 0.000 0.999 316 K CA 0.120 56.270 56.287 -0.228 0.000 0.980 316 K CB 0.369 32.699 32.500 -0.283 0.000 0.919 316 K HN 0.477 nan 8.250 nan 0.000 0.484 317 S N 2.328 117.957 115.700 -0.118 0.000 2.564 317 S HA 0.288 4.758 4.470 0.000 0.000 0.274 317 S C -0.840 173.724 174.600 -0.059 0.000 1.124 317 S CA -0.686 57.477 58.200 -0.061 0.000 0.869 317 S CB 1.482 64.672 63.200 -0.018 0.000 1.105 317 S HN 0.747 nan 8.310 nan 0.000 0.472 318 E N 1.207 121.405 120.200 -0.003 0.000 2.810 318 E HA 0.136 4.486 4.350 0.000 0.000 0.214 318 E C -0.001 176.709 176.600 0.182 0.000 0.980 318 E CA -0.147 56.266 56.400 0.022 0.000 1.159 318 E CB 1.069 30.768 29.700 -0.003 0.000 1.047 318 E HN 0.761 nan 8.360 nan 0.000 0.484 319 T N -1.248 113.415 114.554 0.181 0.000 2.754 319 T HA 0.052 4.402 4.350 0.000 0.000 0.286 319 T C 1.617 176.474 174.700 0.262 0.000 0.997 319 T CA 0.013 62.228 62.100 0.191 0.000 0.982 319 T CB 1.539 70.496 68.868 0.148 0.000 1.027 319 T HN 0.002 nan 8.240 nan 0.000 0.529 320 S N -0.400 115.280 115.700 -0.034 0.000 2.507 320 S HA -0.086 4.384 4.470 0.000 0.000 0.235 320 S C 1.036 175.455 174.600 -0.303 0.000 0.988 320 S CA 0.375 58.347 58.200 -0.379 0.000 0.944 320 S CB -0.851 61.995 63.200 -0.590 0.000 0.762 320 S HN 0.767 nan 8.310 nan 0.000 0.526 321 Y N 2.678 122.965 120.300 -0.023 0.000 2.485 321 Y HA 0.390 4.940 4.550 0.000 0.000 0.260 321 Y C 1.376 177.470 175.900 0.323 0.000 1.173 321 Y CA -0.470 57.590 58.100 -0.067 0.000 1.252 321 Y CB -0.048 38.259 38.460 -0.255 0.000 1.123 321 Y HN 0.426 nan 8.280 nan 0.000 0.524 322 S N -0.586 115.359 115.700 0.409 0.000 2.730 322 S HA 0.587 5.057 4.470 0.000 0.000 0.284 322 S C 1.482 176.034 174.600 -0.079 0.000 1.153 322 S CA -0.255 58.082 58.200 0.229 0.000 0.995 322 S CB 1.590 64.856 63.200 0.110 0.000 1.058 322 S HN 0.179 nan 8.310 nan 0.000 0.552 323 A N 0.250 122.731 122.820 -0.565 0.000 2.172 323 A HA -0.002 4.318 4.320 0.000 0.000 0.216 323 A C 2.014 179.371 177.584 -0.379 0.000 1.154 323 A CA 1.402 52.922 52.037 -0.861 0.000 0.701 323 A CB -0.877 17.699 19.000 -0.706 0.000 0.789 323 A HN 0.938 nan 8.150 nan 0.000 0.465 324 K N -0.903 119.311 120.400 -0.309 0.000 2.152 324 K HA -0.115 4.205 4.320 0.000 0.000 0.206 324 K C 0.221 176.437 176.600 -0.641 0.000 1.048 324 K CA 1.446 57.443 56.287 -0.484 0.000 0.933 324 K CB -0.223 31.891 32.500 -0.643 0.000 0.721 324 K HN 0.470 nan 8.250 nan 0.000 0.447 325 F N 0.565 120.519 119.950 0.006 0.000 2.684 325 F HA 0.356 4.883 4.527 0.000 0.000 0.298 325 F C 0.596 176.504 175.800 0.180 0.000 1.120 325 F CA -0.747 57.306 58.000 0.087 0.000 1.332 325 F CB 0.388 39.450 39.000 0.105 0.000 0.986 325 F HN -0.022 nan 8.300 nan 0.000 0.524 326 A N -0.223 122.712 122.820 0.192 0.000 2.280 326 A HA 0.475 4.795 4.320 0.000 0.000 0.268 326 A C 0.762 178.473 177.584 0.212 0.000 1.111 326 A CA -0.402 51.813 52.037 0.297 0.000 0.814 326 A CB 0.047 19.110 19.000 0.105 0.000 1.093 326 A HN 0.147 nan 8.150 nan 0.000 0.498 327 S N 0.036 115.851 115.700 0.192 0.000 2.558 327 S HA 0.235 4.705 4.470 0.000 0.000 0.288 327 S C 0.298 175.027 174.600 0.215 0.000 1.318 327 S CA 0.249 58.546 58.200 0.162 0.000 1.056 327 S CB 0.011 63.307 63.200 0.160 0.000 0.853 327 S HN 0.567 nan 8.310 nan 0.000 0.505 328 R N 2.159 122.824 120.500 0.275 0.000 2.803 328 R HA 0.456 4.796 4.340 0.000 0.000 0.276 328 R C -2.999 173.584 176.300 0.471 0.000 0.978 328 R CA -2.377 53.908 56.100 0.309 0.000 0.939 328 R CB 0.777 31.187 30.300 0.183 0.000 1.179 328 R HN 0.306 nan 8.270 nan 0.000 0.472 329 P HA 0.023 nan 4.420 nan 0.000 0.271 329 P C -0.930 176.492 177.300 0.204 0.000 1.216 329 P CA -0.007 63.335 63.100 0.404 0.000 0.771 329 P CB 0.548 32.513 31.700 0.442 0.000 0.864 330 K N 1.961 122.429 120.400 0.113 0.000 2.297 330 K HA 0.489 4.809 4.320 0.000 0.000 0.286 330 K C -0.505 176.136 176.600 0.069 0.000 1.053 330 K CA -0.247 56.096 56.287 0.093 0.000 0.940 330 K CB 0.675 33.223 32.500 0.080 0.000 1.019 330 K HN 0.226 nan 8.250 nan 0.000 0.475 331 V N 2.680 122.625 119.914 0.052 0.000 3.106 331 V HA 0.228 4.348 4.120 0.000 0.000 0.280 331 V C -2.104 173.996 176.094 0.010 0.000 1.525 331 V CA -0.699 61.616 62.300 0.025 0.000 0.999 331 V CB 2.399 34.230 31.823 0.013 0.000 1.186 331 V HN 0.989 nan 8.190 nan 0.000 0.448 332 D N 1.896 122.292 120.400 -0.005 0.000 2.566 332 D HA 0.503 5.143 4.640 0.000 0.000 0.254 332 D C 0.999 177.282 176.300 -0.028 0.000 1.090 332 D CA 0.147 54.140 54.000 -0.012 0.000 1.034 332 D CB 1.632 42.428 40.800 -0.006 0.000 1.434 332 D HN 0.675 nan 8.370 nan 0.000 0.509 333 S N -0.225 115.457 115.700 -0.029 0.000 2.402 333 S HA -0.230 4.240 4.470 0.000 0.000 0.233 333 S C 1.016 175.589 174.600 -0.045 0.000 1.030 333 S CA 0.902 59.080 58.200 -0.037 0.000 1.003 333 S CB -0.659 62.522 63.200 -0.032 0.000 0.813 333 S HN 0.521 nan 8.310 nan 0.000 0.477 334 N N 1.498 120.173 118.700 -0.042 0.000 2.398 334 N HA 0.201 4.941 4.740 0.000 0.000 0.188 334 N C -0.290 175.179 175.510 -0.069 0.000 1.122 334 N CA 0.145 53.164 53.050 -0.052 0.000 0.866 334 N CB 0.105 38.568 38.487 -0.040 0.000 0.970 334 N HN 0.338 nan 8.380 nan 0.000 0.462 335 S N 2.481 118.141 115.700 -0.067 0.000 2.572 335 S HA 0.168 4.638 4.470 0.000 0.000 0.279 335 S C -1.994 172.512 174.600 -0.156 0.000 1.341 335 S CA -0.618 57.530 58.200 -0.086 0.000 1.043 335 S CB 1.139 64.304 63.200 -0.058 0.000 0.887 335 S HN 0.230 nan 8.310 nan 0.000 0.516 336 P HA 0.476 nan 4.420 nan 0.000 0.284 336 P C -1.155 175.832 177.300 -0.521 0.000 1.287 336 P CA -0.693 62.160 63.100 -0.410 0.000 0.824 336 P CB 0.834 32.206 31.700 -0.546 0.000 1.180 337 L N 0.426 121.345 121.223 -0.506 0.000 2.365 337 L HA 0.437 4.777 4.340 0.000 0.000 0.273 337 L C -0.531 176.089 176.870 -0.418 0.000 1.000 337 L CA -0.959 53.677 54.840 -0.340 0.000 0.819 337 L CB 1.443 43.446 42.059 -0.094 0.000 1.284 337 L HN 0.340 nan 8.230 nan 0.000 0.418 338 Y N 0.766 121.076 120.300 0.016 0.000 2.330 338 Y HA 0.185 4.735 4.550 0.000 0.000 0.336 338 Y C 0.052 176.104 175.900 0.253 0.000 1.036 338 Y CA -0.312 57.817 58.100 0.049 0.000 1.125 338 Y CB 1.348 39.813 38.460 0.008 0.000 1.194 338 Y HN 0.550 nan 8.280 nan 0.000 0.469 339 W N 1.481 122.867 121.300 0.143 0.000 2.580 339 W HA 0.198 4.858 4.660 -0.000 0.000 0.287 339 W C -0.405 176.241 176.519 0.211 0.000 1.175 339 W CA -0.095 57.331 57.345 0.136 0.000 1.409 339 W CB 0.139 29.657 29.460 0.097 0.000 1.101 339 W HN 0.302 nan 8.180 nan 0.000 0.558 340 F N 0.452 120.593 119.950 0.319 0.000 2.623 340 F HA 0.421 4.948 4.527 0.000 0.000 0.323 340 F C -0.357 175.538 175.800 0.159 0.000 1.158 340 F CA -1.466 56.659 58.000 0.209 0.000 1.030 340 F CB 0.688 39.804 39.000 0.194 0.000 1.280 340 F HN -0.396 nan 8.300 nan 0.000 0.474 341 R N 3.155 123.823 120.500 0.280 0.000 2.832 341 R HA 0.755 5.095 4.340 0.000 0.000 0.271 341 R C 0.545 177.033 176.300 0.314 0.000 0.996 341 R CA -0.416 55.828 56.100 0.240 0.000 0.977 341 R CB 1.674 31.994 30.300 0.033 0.000 1.168 341 R HN 0.711 nan 8.270 nan 0.000 0.482 342 A N 1.074 124.044 122.820 0.251 0.000 1.940 342 A HA -0.229 4.091 4.320 0.000 0.000 0.219 342 A C 2.077 179.853 177.584 0.320 0.000 1.176 342 A CA 2.301 54.499 52.037 0.267 0.000 0.631 342 A CB -0.749 18.393 19.000 0.236 0.000 0.814 342 A HN 0.847 nan 8.150 nan 0.000 0.446 343 S N -0.276 115.569 115.700 0.242 0.000 2.383 343 S HA -0.257 4.213 4.470 0.000 0.000 0.229 343 S C 1.854 176.623 174.600 0.281 0.000 1.030 343 S CA 1.502 59.839 58.200 0.228 0.000 1.002 343 S CB -0.507 62.821 63.200 0.213 0.000 0.829 343 S HN 0.707 nan 8.310 nan 0.000 0.467 344 E N 1.080 121.432 120.200 0.253 0.000 2.077 344 E HA -0.148 4.202 4.350 0.000 0.000 0.193 344 E C 1.875 178.617 176.600 0.238 0.000 0.989 344 E CA 1.626 58.157 56.400 0.219 0.000 0.800 344 E CB -0.417 29.168 29.700 -0.192 0.000 0.746 344 E HN 0.634 nan 8.360 nan 0.000 0.452 345 T N 0.060 114.769 114.554 0.258 0.000 2.699 345 T HA -0.206 4.144 4.350 0.000 0.000 0.268 345 T C 1.420 176.037 174.700 -0.139 0.000 1.036 345 T CA 1.697 63.849 62.100 0.087 0.000 1.147 345 T CB -0.483 68.344 68.868 -0.069 0.000 0.862 345 T HN 0.325 nan 8.240 nan 0.000 0.446 346 Y N -0.050 120.209 120.300 -0.067 0.000 2.242 346 Y HA -0.003 4.547 4.550 -0.000 0.000 0.291 346 Y C 2.055 177.864 175.900 -0.153 0.000 1.137 346 Y CA 0.812 58.802 58.100 -0.184 0.000 1.181 346 Y CB -0.542 37.745 38.460 -0.288 0.000 0.989 346 Y HN 0.180 nan 8.280 nan 0.000 0.527 347 F N -0.823 119.265 119.950 0.230 0.000 2.259 347 F HA -0.135 4.392 4.527 0.000 0.000 0.298 347 F C 2.022 177.916 175.800 0.156 0.000 1.088 347 F CA 0.936 59.069 58.000 0.221 0.000 1.358 347 F CB -0.881 38.244 39.000 0.209 0.000 1.040 347 F HN -0.007 nan 8.300 nan 0.000 0.505 348 L N -0.267 121.103 121.223 0.245 0.000 2.056 348 L HA -0.202 4.138 4.340 0.000 0.000 0.207 348 L C 2.340 179.223 176.870 0.022 0.000 1.078 348 L CA 1.386 56.309 54.840 0.140 0.000 0.749 348 L CB -0.562 41.569 42.059 0.120 0.000 0.901 348 L HN 0.042 nan 8.230 nan 0.000 0.433 349 K N -0.020 120.299 120.400 -0.136 0.000 2.097 349 K HA -0.118 4.202 4.320 0.000 0.000 0.205 349 K C 2.232 178.699 176.600 -0.222 0.000 1.050 349 K CA 1.191 57.232 56.287 -0.410 0.000 0.938 349 K CB -0.231 31.674 32.500 -0.992 0.000 0.718 349 K HN 0.272 nan 8.250 nan 0.000 0.442 350 A N 1.707 124.566 122.820 0.065 0.000 1.883 350 A HA -0.256 4.064 4.320 0.000 0.000 0.217 350 A C 2.103 179.853 177.584 0.276 0.000 1.186 350 A CA 1.776 54.010 52.037 0.328 0.000 0.624 350 A CB -0.490 18.776 19.000 0.444 0.000 0.822 350 A HN 0.391 nan 8.150 nan 0.000 0.444 351 E N -0.350 120.004 120.200 0.257 0.000 2.072 351 E HA -0.098 4.252 4.350 0.000 0.000 0.191 351 E C 2.183 178.875 176.600 0.153 0.000 0.985 351 E CA 0.928 57.487 56.400 0.265 0.000 0.801 351 E CB -0.250 29.611 29.700 0.270 0.000 0.750 351 E HN 0.535 nan 8.360 nan 0.000 0.452 352 A N 1.274 124.116 122.820 0.037 0.000 1.883 352 A HA -0.161 4.159 4.320 0.000 0.000 0.217 352 A C 2.393 179.986 177.584 0.016 0.000 1.186 352 A CA 1.999 54.007 52.037 -0.048 0.000 0.624 352 A CB -0.820 18.133 19.000 -0.078 0.000 0.822 352 A HN 0.412 nan 8.150 nan 0.000 0.444 353 A N -0.822 122.047 122.820 0.081 0.000 1.930 353 A HA 0.016 4.337 4.320 0.000 0.000 0.217 353 A C 2.086 179.717 177.584 0.078 0.000 1.175 353 A CA 1.603 53.721 52.037 0.135 0.000 0.627 353 A CB -0.554 18.639 19.000 0.320 0.000 0.815 353 A HN 0.675 nan 8.150 nan 0.000 0.443 354 L N -1.794 119.470 121.223 0.069 0.000 2.131 354 L HA -0.091 4.249 4.340 0.000 0.000 0.210 354 L C 1.328 178.001 176.870 -0.329 0.000 1.092 354 L CA 1.713 56.505 54.840 -0.079 0.000 0.759 354 L CB -0.535 41.491 42.059 -0.054 0.000 0.903 354 L HN 0.470 nan 8.230 nan 0.000 0.435 355 Y N -0.356 119.925 120.300 -0.032 0.000 2.658 355 Y HA 0.249 4.799 4.550 0.000 0.000 0.276 355 Y C 0.833 176.696 175.900 -0.063 0.000 1.167 355 Y CA -0.482 57.574 58.100 -0.074 0.000 1.230 355 Y CB -0.535 37.774 38.460 -0.251 0.000 1.144 355 Y HN 0.224 nan 8.280 nan 0.000 0.529 356 N N -0.308 118.414 118.700 0.036 0.000 2.735 356 N HA -0.221 4.519 4.740 0.000 0.000 0.248 356 N C 0.424 175.951 175.510 0.029 0.000 1.083 356 N CA 0.772 53.843 53.050 0.036 0.000 0.703 356 N CB -1.389 37.121 38.487 0.038 0.000 1.005 356 N HN 0.428 nan 8.380 nan 0.000 0.550 357 L N -1.068 120.161 121.223 0.009 0.000 2.307 357 L HA 0.258 4.598 4.340 0.000 0.000 0.211 357 L C 1.234 178.105 176.870 0.001 0.000 1.099 357 L CA 0.618 55.453 54.840 -0.009 0.000 0.816 357 L CB -0.157 41.867 42.059 -0.059 0.000 0.952 357 L HN 0.378 nan 8.230 nan 0.000 0.455 358 I N -4.239 116.338 120.570 0.012 0.000 3.174 358 I HA 0.739 4.909 4.170 0.000 0.000 0.313 358 I C 0.056 176.212 176.117 0.065 0.000 1.155 358 I CA -1.016 60.297 61.300 0.023 0.000 0.977 358 I CB 1.580 39.574 38.000 -0.010 0.000 1.248 358 I HN -0.182 nan 8.210 nan 0.000 0.453 359 G N 0.143 108.992 108.800 0.082 0.000 2.504 359 G HA2 0.655 4.615 3.960 0.000 0.000 0.288 359 G HA3 0.655 4.615 3.960 0.000 0.000 0.288 359 G C -0.097 174.921 174.900 0.196 0.000 1.182 359 G CA -0.249 44.912 45.100 0.101 0.000 0.894 359 G HN 1.613 nan 8.290 nan 0.000 0.521 360 G N -0.389 108.484 108.800 0.122 0.000 2.440 360 G HA2 0.254 4.214 3.960 0.000 0.000 0.684 360 G HA3 0.254 4.214 3.960 0.000 0.000 0.684 360 G C -1.362 173.500 174.900 -0.063 0.000 1.309 360 G CA -0.179 44.949 45.100 0.046 0.000 0.931 360 G HN 0.873 nan 8.290 nan 0.000 0.612 361 D N 0.722 120.922 120.400 -0.333 0.000 2.317 361 D HA 0.624 5.264 4.640 0.000 0.000 0.234 361 D C -0.803 175.289 176.300 -0.347 0.000 1.112 361 D CA -2.119 51.708 54.000 -0.288 0.000 0.840 361 D CB 1.839 42.451 40.800 -0.314 0.000 1.078 361 D HN 0.019 nan 8.370 nan 0.000 0.486 362 P HA -0.202 nan 4.420 nan 0.000 0.215 362 P C 1.175 178.175 177.300 -0.499 0.000 1.157 362 P CA 1.402 64.454 63.100 -0.079 0.000 0.874 362 P CB 0.213 31.959 31.700 0.078 0.000 0.790 363 K N -0.781 119.019 120.400 -1.000 0.000 2.063 363 K HA -0.150 4.170 4.320 0.000 0.000 0.208 363 K C 1.790 178.051 176.600 -0.564 0.000 1.048 363 K CA 2.074 57.547 56.287 -1.357 0.000 0.928 363 K CB -0.643 31.049 32.500 -1.347 0.000 0.713 363 K HN 0.073 nan 8.250 nan 0.000 0.442 364 T N 0.830 115.096 114.554 -0.480 0.000 2.674 364 T HA -0.130 4.220 4.350 0.000 0.000 0.265 364 T C 1.564 176.109 174.700 -0.259 0.000 1.039 364 T CA 1.640 63.506 62.100 -0.390 0.000 1.150 364 T CB -0.368 68.193 68.868 -0.513 0.000 0.864 364 T HN 0.139 nan 8.240 nan 0.000 0.427 365 F N 0.374 120.273 119.950 -0.086 0.000 2.134 365 F HA 0.018 4.545 4.527 0.000 0.000 0.299 365 F C 2.220 177.992 175.800 -0.047 0.000 1.097 365 F CA 0.056 58.060 58.000 0.007 0.000 1.264 365 F CB -1.207 37.821 39.000 0.047 0.000 1.001 365 F HN 0.170 nan 8.300 nan 0.000 0.479 366 Y N 1.256 121.554 120.300 -0.002 0.000 2.097 366 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 366 Y C 2.272 178.148 175.900 -0.041 0.000 1.152 366 Y CA 2.045 60.166 58.100 0.035 0.000 1.136 366 Y CB -0.667 37.796 38.460 0.005 0.000 0.975 366 Y HN 0.142 nan 8.280 nan 0.000 0.498 367 E N -0.679 119.445 120.200 -0.127 0.000 2.150 367 E HA -0.254 4.096 4.350 0.000 0.000 0.193 367 E C 2.070 178.481 176.600 -0.315 0.000 0.985 367 E CA 1.075 57.324 56.400 -0.250 0.000 0.814 367 E CB -0.114 29.502 29.700 -0.140 0.000 0.752 367 E HN 0.429 nan 8.360 nan 0.000 0.466 368 Q N 0.445 120.057 119.800 -0.315 0.000 2.172 368 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 368 Q C 1.967 177.573 176.000 -0.657 0.000 0.964 368 Q CA 1.616 57.140 55.803 -0.466 0.000 0.855 368 Q CB -0.469 27.978 28.738 -0.485 0.000 0.918 368 Q HN 0.249 nan 8.270 nan 0.000 0.444 369 G N 0.494 108.902 108.800 -0.654 0.000 2.418 369 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 369 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 369 G C 1.424 176.022 174.900 -0.503 0.000 1.158 369 G CA 0.901 45.472 45.100 -0.882 0.000 0.771 369 G HN 0.418 nan 8.290 nan 0.000 0.545 370 I N 0.659 121.034 120.570 -0.326 0.000 2.252 370 I HA -0.184 3.986 4.170 0.000 0.000 0.245 370 I C 2.591 178.581 176.117 -0.213 0.000 1.102 370 I CA 1.077 62.325 61.300 -0.087 0.000 1.385 370 I CB -0.344 37.541 38.000 -0.192 0.000 1.064 370 I HN 0.260 nan 8.210 nan 0.000 0.414 371 N N 1.463 119.969 118.700 -0.324 0.000 2.069 371 N HA -0.206 4.534 4.740 0.000 0.000 0.191 371 N C 2.021 177.441 175.510 -0.150 0.000 1.031 371 N CA 1.246 54.121 53.050 -0.292 0.000 0.852 371 N CB 0.179 38.493 38.487 -0.288 0.000 1.018 371 N HN 0.143 nan 8.380 nan 0.000 0.423 372 I N 0.853 121.301 120.570 -0.203 0.000 2.286 372 I HA -0.188 3.982 4.170 0.000 0.000 0.248 372 I C 2.635 178.757 176.117 0.008 0.000 1.115 372 I CA 0.893 62.121 61.300 -0.119 0.000 1.392 372 I CB -1.428 36.459 38.000 -0.187 0.000 1.065 372 I HN 0.218 nan 8.210 nan 0.000 0.418 373 S N 0.640 116.380 115.700 0.067 0.000 2.368 373 S HA -0.167 4.303 4.470 0.000 0.000 0.225 373 S C 2.067 176.765 174.600 0.164 0.000 1.030 373 S CA 1.153 59.442 58.200 0.148 0.000 0.999 373 S CB -0.259 63.090 63.200 0.249 0.000 0.844 373 S HN 0.249 nan 8.310 nan 0.000 0.459 374 F N 2.026 121.913 119.950 -0.104 0.000 2.171 374 F HA -0.028 4.499 4.527 0.000 0.000 0.300 374 F C 2.675 178.420 175.800 -0.091 0.000 1.090 374 F CA 1.293 59.217 58.000 -0.128 0.000 1.293 374 F CB -0.863 38.049 39.000 -0.146 0.000 1.013 374 F HN 0.344 nan 8.300 nan 0.000 0.486 375 Q N -0.244 119.626 119.800 0.116 0.000 2.079 375 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 375 Q C 2.081 178.094 176.000 0.021 0.000 0.974 375 Q CA 1.595 57.425 55.803 0.045 0.000 0.840 375 Q CB -0.303 28.446 28.738 0.019 0.000 0.898 375 Q HN 0.498 nan 8.270 nan 0.000 0.430 376 E N 0.435 120.647 120.200 0.020 0.000 2.118 376 E HA -0.185 4.165 4.350 0.000 0.000 0.195 376 E C 1.745 178.340 176.600 -0.008 0.000 0.992 376 E CA 0.804 57.204 56.400 0.001 0.000 0.804 376 E CB 0.093 29.780 29.700 -0.021 0.000 0.741 376 E HN 0.289 nan 8.360 nan 0.000 0.458 377 Q N -0.676 119.107 119.800 -0.028 0.000 2.360 377 Q HA 0.084 4.424 4.340 0.000 0.000 0.202 377 Q C 1.033 176.985 176.000 -0.079 0.000 0.915 377 Q CA 0.687 56.456 55.803 -0.056 0.000 0.943 377 Q CB 1.006 29.654 28.738 -0.150 0.000 1.064 377 Q HN 0.402 nan 8.270 nan 0.000 0.511 378 G N 1.296 110.065 108.800 -0.051 0.000 2.198 378 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 378 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 378 G C 0.348 175.202 174.900 -0.075 0.000 1.025 378 G CA 0.571 45.646 45.100 -0.042 0.000 0.769 378 G HN 0.337 nan 8.290 nan 0.000 0.507 379 V N -2.441 117.393 119.914 -0.133 0.000 2.994 379 V HA 0.994 5.114 4.120 0.000 0.000 0.318 379 V C 0.418 176.491 176.094 -0.035 0.000 1.085 379 V CA 0.003 62.195 62.300 -0.180 0.000 0.998 379 V CB 1.826 33.381 31.823 -0.447 0.000 1.063 379 V HN 1.288 nan 8.190 nan 0.000 0.447 380 S N -0.252 115.458 115.700 0.017 0.000 2.751 380 S HA 0.884 5.354 4.470 0.000 0.000 0.310 380 S C 0.709 175.444 174.600 0.224 0.000 1.128 380 S CA -0.186 58.096 58.200 0.137 0.000 0.931 380 S CB 1.163 64.401 63.200 0.063 0.000 1.177 380 S HN 2.787 nan 8.310 nan 0.000 0.530 381 G N -0.638 108.273 108.800 0.185 0.000 2.142 381 G HA2 -0.226 3.734 3.960 0.000 0.000 0.225 381 G HA3 -0.226 3.734 3.960 0.000 0.000 0.225 381 G C 0.510 175.517 174.900 0.177 0.000 1.015 381 G CA 0.130 45.335 45.100 0.174 0.000 0.716 381 G HN 1.318 nan 8.290 nan 0.000 0.508 382 V N -0.019 119.891 119.914 -0.007 0.000 2.490 382 V HA 0.084 4.204 4.120 0.000 0.000 0.250 382 V C 2.880 178.861 176.094 -0.189 0.000 1.061 382 V CA 3.082 65.118 62.300 -0.441 0.000 1.064 382 V CB -0.404 31.029 31.823 -0.650 0.000 0.670 382 V HN 1.249 nan 8.190 nan 0.000 0.461 383 A N -0.973 121.796 122.820 -0.085 0.000 1.898 383 A HA -0.168 4.152 4.320 0.000 0.000 0.216 383 A C 2.333 179.911 177.584 -0.011 0.000 1.181 383 A CA 2.372 54.377 52.037 -0.053 0.000 0.620 383 A CB -1.008 17.969 19.000 -0.039 0.000 0.819 383 A HN 0.532 nan 8.150 nan 0.000 0.442 384 T N -1.705 112.868 114.554 0.031 0.000 2.821 384 T HA -0.136 4.214 4.350 0.000 0.000 0.267 384 T C 1.767 176.507 174.700 0.066 0.000 1.046 384 T CA 1.571 63.700 62.100 0.048 0.000 1.139 384 T CB -0.394 68.519 68.868 0.075 0.000 0.871 384 T HN 0.569 nan 8.240 nan 0.000 0.454 385 Y N 1.519 121.809 120.300 -0.015 0.000 2.181 385 Y HA -0.001 4.549 4.550 -0.000 0.000 0.288 385 Y C 1.928 177.787 175.900 -0.069 0.000 1.146 385 Y CA 1.107 59.206 58.100 -0.003 0.000 1.164 385 Y CB -0.343 38.156 38.460 0.064 0.000 0.982 385 Y HN 0.102 nan 8.280 nan 0.000 0.515 386 L N -0.157 121.062 121.223 -0.006 0.000 2.362 386 L HA -0.144 4.196 4.340 0.000 0.000 0.219 386 L C 2.086 178.906 176.870 -0.082 0.000 1.134 386 L CA 1.388 56.193 54.840 -0.059 0.000 0.807 386 L CB -0.485 41.548 42.059 -0.042 0.000 0.927 386 L HN 0.349 nan 8.230 nan 0.000 0.447 387 S N -1.367 114.283 115.700 -0.084 0.000 2.557 387 S HA 0.155 4.625 4.470 0.000 0.000 0.223 387 S C 0.998 175.533 174.600 -0.108 0.000 0.969 387 S CA -0.183 57.973 58.200 -0.074 0.000 0.927 387 S CB -0.058 63.116 63.200 -0.043 0.000 0.806 387 S HN 0.214 nan 8.310 nan 0.000 0.489 388 G N 1.601 110.294 108.800 -0.179 0.000 2.442 388 G HA2 0.405 4.365 3.960 0.000 0.000 0.249 388 G HA3 0.405 4.365 3.960 0.000 0.000 0.249 388 G C 0.485 175.262 174.900 -0.206 0.000 1.263 388 G CA 0.098 45.080 45.100 -0.196 0.000 0.846 388 G HN 0.443 nan 8.290 nan 0.000 0.555 389 T N -0.470 114.002 114.554 -0.137 0.000 3.252 389 T HA 0.422 4.772 4.350 0.000 0.000 0.286 389 T C 0.936 175.594 174.700 -0.070 0.000 1.013 389 T CA 0.162 62.190 62.100 -0.120 0.000 0.914 389 T CB 0.416 69.232 68.868 -0.088 0.000 1.131 389 T HN 0.697 nan 8.240 nan 0.000 0.529 390 G N 1.130 109.899 108.800 -0.050 0.000 2.507 390 G HA2 0.576 4.536 3.960 0.000 0.000 0.271 390 G HA3 0.576 4.536 3.960 0.000 0.000 0.271 390 G C -0.684 174.301 174.900 0.141 0.000 1.189 390 G CA -0.630 44.492 45.100 0.036 0.000 0.859 390 G HN 0.273 nan 8.290 nan 0.000 0.542 391 K N 0.915 121.394 120.400 0.132 0.000 2.185 391 K HA 0.493 4.813 4.320 0.000 0.000 0.240 391 K C -2.113 174.511 176.600 0.040 0.000 0.983 391 K CA -1.880 54.509 56.287 0.171 0.000 0.873 391 K CB 1.461 34.009 32.500 0.080 0.000 1.118 391 K HN 0.246 nan 8.250 nan 0.000 0.441 392 P HA -0.020 nan 4.420 nan 0.000 0.268 392 P C -0.722 176.391 177.300 -0.312 0.000 1.208 392 P CA -0.055 62.769 63.100 -0.461 0.000 0.777 392 P CB 0.295 31.462 31.700 -0.888 0.000 0.875 393 T N 1.698 116.017 114.554 -0.392 0.000 2.817 393 T HA 0.432 4.782 4.350 0.000 0.000 0.293 393 T C 0.886 175.512 174.700 -0.123 0.000 0.964 393 T CA -0.121 61.819 62.100 -0.266 0.000 1.085 393 T CB 0.823 69.439 68.868 -0.421 0.000 0.921 393 T HN 0.507 nan 8.240 nan 0.000 0.502 394 G N 1.464 110.274 108.800 0.016 0.000 2.562 394 G HA2 0.525 4.485 3.960 0.000 0.000 0.275 394 G HA3 0.525 4.485 3.960 0.000 0.000 0.275 394 G C -1.040 174.016 174.900 0.260 0.000 1.196 394 G CA -0.534 44.633 45.100 0.111 0.000 0.908 394 G HN 0.566 nan 8.290 nan 0.000 0.524 395 L N 1.345 122.724 121.223 0.260 0.000 2.280 395 L HA 0.496 4.836 4.340 0.000 0.000 0.287 395 L C 0.945 177.886 176.870 0.118 0.000 1.023 395 L CA -0.477 54.522 54.840 0.266 0.000 0.819 395 L CB 1.063 43.311 42.059 0.314 0.000 1.212 395 L HN 0.732 nan 8.230 nan 0.000 0.420 396 T N 0.560 115.178 114.554 0.106 0.000 2.927 396 T HA 0.473 4.823 4.350 0.000 0.000 0.281 396 T C 1.279 176.011 174.700 0.053 0.000 0.998 396 T CA -0.171 61.955 62.100 0.043 0.000 1.019 396 T CB 1.380 70.270 68.868 0.038 0.000 1.061 396 T HN 0.613 nan 8.240 nan 0.000 0.518 397 G N 0.662 109.474 108.800 0.020 0.000 2.450 397 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 397 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 397 G C 1.603 176.523 174.900 0.035 0.000 1.130 397 G CA 0.899 46.025 45.100 0.043 0.000 0.760 397 G HN 0.711 nan 8.290 nan 0.000 0.557 398 S N 0.358 116.063 115.700 0.008 0.000 2.338 398 S HA -0.153 4.317 4.470 0.000 0.000 0.218 398 S C 2.115 176.679 174.600 -0.059 0.000 1.032 398 S CA 1.047 59.232 58.200 -0.024 0.000 0.999 398 S CB -0.527 62.666 63.200 -0.012 0.000 0.905 398 S HN 0.593 nan 8.310 nan 0.000 0.439 399 N N -0.145 118.544 118.700 -0.019 0.000 2.223 399 N HA -0.149 4.591 4.740 0.000 0.000 0.185 399 N C 0.002 175.430 175.510 -0.138 0.000 1.016 399 N CA 0.552 53.569 53.050 -0.055 0.000 0.863 399 N CB -0.062 38.451 38.487 0.042 0.000 0.983 399 N HN 0.343 nan 8.380 nan 0.000 0.429 400 Y N 2.390 122.582 120.300 -0.181 0.000 2.436 400 Y HA 0.056 4.606 4.550 0.000 0.000 0.336 400 Y C 0.915 176.594 175.900 -0.369 0.000 1.049 400 Y CA -0.057 57.906 58.100 -0.230 0.000 1.294 400 Y CB 0.663 39.114 38.460 -0.016 0.000 1.179 400 Y HN -0.004 nan 8.280 nan 0.000 0.520 401 K N 3.963 123.644 120.400 -1.197 0.000 2.358 401 K HA 0.104 4.424 4.320 0.000 0.000 0.197 401 K C -0.559 175.395 176.600 -1.076 0.000 1.025 401 K CA 0.330 55.903 56.287 -1.189 0.000 1.104 401 K CB 0.192 31.705 32.500 -1.645 0.000 0.855 401 K HN 0.637 nan 8.250 nan 0.000 0.531 402 Y N 1.294 121.057 120.300 -0.896 0.000 2.751 402 Y HA 0.366 4.916 4.550 0.000 0.000 0.289 402 Y C 0.774 176.596 175.900 -0.129 0.000 1.110 402 Y CA -0.516 57.317 58.100 -0.445 0.000 1.251 402 Y CB 1.175 39.397 38.460 -0.397 0.000 1.178 402 Y HN 0.299 nan 8.280 nan 0.000 0.540 403 G N -0.477 108.345 108.800 0.037 0.000 2.325 403 G HA2 -0.045 3.915 3.960 0.000 0.000 0.285 403 G HA3 -0.045 3.915 3.960 0.000 0.000 0.285 403 G C -1.164 173.912 174.900 0.293 0.000 1.303 403 G CA -1.166 44.061 45.100 0.212 0.000 0.970 403 G HN -0.132 nan 8.290 nan 0.000 0.490 404 T N 1.159 115.862 114.554 0.249 0.000 2.762 404 T HA 0.580 4.930 4.350 0.000 0.000 0.303 404 T C -1.097 173.760 174.700 0.260 0.000 0.977 404 T CA 0.394 62.618 62.100 0.206 0.000 0.961 404 T CB 0.220 69.156 68.868 0.113 0.000 0.944 404 T HN 0.848 nan 8.240 nan 0.000 0.481 405 Y N 3.998 124.352 120.300 0.090 0.000 2.521 405 Y HA 0.505 5.055 4.550 0.000 0.000 0.332 405 Y C -1.487 174.381 175.900 -0.054 0.000 1.121 405 Y CA -1.181 56.883 58.100 -0.060 0.000 1.037 405 Y CB 1.574 39.826 38.460 -0.347 0.000 1.330 405 Y HN 0.761 nan 8.280 nan 0.000 0.452 406 N N 2.842 121.038 118.700 -0.839 0.000 2.555 406 N HA 0.387 5.127 4.740 0.000 0.000 0.265 406 N C -2.435 172.724 175.510 -0.585 0.000 1.135 406 N CA -0.752 51.984 53.050 -0.524 0.000 0.925 406 N CB 1.933 40.291 38.487 -0.214 0.000 1.662 406 N HN 0.758 nan 8.380 nan 0.000 0.489 407 H N 0.507 119.340 119.070 -0.394 0.000 3.154 407 H HA 0.193 4.749 4.556 0.000 0.000 0.330 407 H C -1.869 173.413 175.328 -0.076 0.000 1.033 407 H CA -0.387 55.524 56.048 -0.228 0.000 1.393 407 H CB 1.665 31.314 29.762 -0.188 0.000 1.951 407 H HN 0.775 nan 8.280 nan 0.000 0.466 408 D N 5.258 125.419 120.400 -0.398 0.000 2.422 408 D HA 0.009 4.649 4.640 0.000 0.000 0.227 408 D C 1.074 177.288 176.300 -0.142 0.000 1.190 408 D CA -0.394 53.493 54.000 -0.188 0.000 0.905 408 D CB 0.614 41.310 40.800 -0.173 0.000 1.034 408 D HN 0.486 nan 8.370 nan 0.000 0.507 409 L N 3.757 125.031 121.223 0.085 0.000 2.362 409 L HA -0.112 4.228 4.340 0.000 0.000 0.219 409 L C 2.155 179.045 176.870 0.033 0.000 1.134 409 L CA 1.424 56.343 54.840 0.131 0.000 0.807 409 L CB -0.480 41.582 42.059 0.005 0.000 0.927 409 L HN 0.425 nan 8.230 nan 0.000 0.447 410 S N -1.004 114.689 115.700 -0.012 0.000 2.428 410 S HA -0.035 4.435 4.470 0.000 0.000 0.230 410 S C 1.127 175.757 174.600 0.050 0.000 1.014 410 S CA -0.037 58.166 58.200 0.005 0.000 0.957 410 S CB -0.889 62.303 63.200 -0.013 0.000 0.784 410 S HN 0.342 nan 8.310 nan 0.000 0.499 411 I N 3.174 123.757 120.570 0.021 0.000 2.872 411 I HA 0.115 4.285 4.170 0.000 0.000 0.287 411 I C 1.576 177.745 176.117 0.088 0.000 1.197 411 I CA 1.051 62.363 61.300 0.020 0.000 1.390 411 I CB -0.738 37.234 38.000 -0.047 0.000 1.400 411 I HN 0.549 nan 8.210 nan 0.000 0.544 412 G N 4.056 112.918 108.800 0.103 0.000 2.168 412 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 412 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 412 G C 0.149 175.227 174.900 0.297 0.000 0.997 412 G CA 0.426 45.627 45.100 0.170 0.000 0.708 412 G HN 0.718 nan 8.290 nan 0.000 0.520 413 N N -1.087 117.765 118.700 0.252 0.000 2.413 413 N HA 0.632 5.372 4.740 0.000 0.000 0.266 413 N C 0.410 176.001 175.510 0.135 0.000 1.238 413 N CA 0.336 53.537 53.050 0.253 0.000 0.972 413 N CB 0.901 39.538 38.487 0.250 0.000 1.210 413 N HN 0.146 nan 8.380 nan 0.000 0.547 414 T N -0.795 113.822 114.554 0.104 0.000 2.938 414 T HA 0.497 4.847 4.350 0.000 0.000 0.285 414 T C -0.351 174.421 174.700 0.120 0.000 1.028 414 T CA -0.663 61.462 62.100 0.041 0.000 1.005 414 T CB 0.685 69.504 68.868 -0.082 0.000 1.157 414 T HN 0.585 nan 8.240 nan 0.000 0.550 415 S N 1.399 117.075 115.700 -0.040 0.000 2.767 415 S HA 0.571 5.041 4.470 0.000 0.000 0.300 415 S C -2.131 172.248 174.600 -0.370 0.000 1.123 415 S CA -1.249 56.845 58.200 -0.176 0.000 0.992 415 S CB 1.196 64.289 63.200 -0.179 0.000 1.138 415 S HN 0.492 nan 8.310 nan 0.000 0.550 416 P HA 0.094 nan 4.420 nan 0.000 0.218 416 P C -0.023 177.215 177.300 -0.104 0.000 1.152 416 P CA 0.688 63.516 63.100 -0.452 0.000 0.826 416 P CB 0.039 31.218 31.700 -0.868 0.000 0.790 417 K N 0.241 120.532 120.400 -0.182 0.000 2.436 417 K HA -0.101 4.219 4.320 0.000 0.000 0.282 417 K C 1.048 177.598 176.600 -0.083 0.000 1.044 417 K CA -0.256 55.986 56.287 -0.074 0.000 1.028 417 K CB -0.081 32.340 32.500 -0.132 0.000 0.919 417 K HN 0.107 nan 8.250 nan 0.000 0.474 418 W N 5.148 126.376 121.300 -0.121 0.000 2.318 418 W HA -0.238 4.422 4.660 0.000 0.000 0.313 418 W C 0.297 176.576 176.519 -0.400 0.000 1.221 418 W CA 1.650 58.849 57.345 -0.243 0.000 1.266 418 W CB 0.164 29.561 29.460 -0.106 0.000 1.150 418 W HN 0.701 nan 8.180 nan 0.000 0.496 419 D N 0.032 120.311 120.400 -0.200 0.000 2.349 419 D HA -0.060 4.580 4.640 0.000 0.000 0.224 419 D C -0.496 175.430 176.300 -0.623 0.000 1.029 419 D CA 0.829 54.637 54.000 -0.321 0.000 0.879 419 D CB -0.338 40.469 40.800 0.011 0.000 0.906 419 D HN 0.110 nan 8.370 nan 0.000 0.528 420 D N 0.251 120.217 120.400 -0.724 0.000 2.396 420 D HA 0.079 4.719 4.640 0.000 0.000 0.225 420 D C -1.084 174.780 176.300 -0.726 0.000 1.121 420 D CA -0.388 53.290 54.000 -0.536 0.000 0.853 420 D CB 0.077 40.694 40.800 -0.305 0.000 1.043 420 D HN -0.085 nan 8.370 nan 0.000 0.500 421 Y N 1.982 122.205 120.300 -0.129 0.000 2.341 421 Y HA 0.247 4.797 4.550 -0.000 0.000 0.337 421 Y C 1.827 177.679 175.900 -0.080 0.000 1.014 421 Y CA -0.802 57.219 58.100 -0.132 0.000 1.111 421 Y CB 2.132 40.505 38.460 -0.144 0.000 1.194 421 Y HN 0.231 nan 8.280 nan 0.000 0.462 422 T N 1.397 115.994 114.554 0.070 0.000 2.904 422 T HA 0.022 4.372 4.350 0.000 0.000 0.267 422 T C 1.703 176.440 174.700 0.063 0.000 1.059 422 T CA 1.331 63.462 62.100 0.052 0.000 1.137 422 T CB -0.465 68.434 68.868 0.052 0.000 0.879 422 T HN 1.153 nan 8.240 nan 0.000 0.467 423 G N 1.418 110.262 108.800 0.074 0.000 2.143 423 G HA2 -0.320 3.640 3.960 0.000 0.000 0.249 423 G HA3 -0.320 3.640 3.960 0.000 0.000 0.249 423 G C 0.811 175.734 174.900 0.039 0.000 0.981 423 G CA 0.731 45.856 45.100 0.042 0.000 0.665 423 G HN 0.528 nan 8.290 nan 0.000 0.528 424 N N -0.559 118.178 118.700 0.061 0.000 2.251 424 N HA 0.183 4.923 4.740 0.000 0.000 0.181 424 N C 1.262 176.817 175.510 0.076 0.000 1.019 424 N CA 0.930 54.024 53.050 0.072 0.000 0.862 424 N CB -0.038 38.513 38.487 0.106 0.000 0.992 424 N HN 0.563 nan 8.380 nan 0.000 0.429 425 L N 0.183 121.458 121.223 0.086 0.000 2.416 425 L HA 0.379 4.719 4.340 0.000 0.000 0.263 425 L C 0.749 177.636 176.870 0.028 0.000 1.065 425 L CA -1.061 53.831 54.840 0.087 0.000 0.798 425 L CB 1.151 43.291 42.059 0.136 0.000 1.267 425 L HN 0.111 nan 8.230 nan 0.000 0.467 426 S N -0.536 115.176 115.700 0.021 0.000 2.589 426 S HA 0.026 4.496 4.470 0.000 0.000 0.265 426 S C 0.857 175.400 174.600 -0.096 0.000 1.342 426 S CA -0.317 57.865 58.200 -0.030 0.000 1.005 426 S CB 0.869 64.065 63.200 -0.006 0.000 0.909 426 S HN 0.716 nan 8.310 nan 0.000 0.555 427 K N 0.419 120.700 120.400 -0.197 0.000 2.032 427 K HA -0.226 4.094 4.320 0.000 0.000 0.209 427 K C 2.400 178.822 176.600 -0.297 0.000 1.048 427 K CA 1.737 57.785 56.287 -0.400 0.000 0.927 427 K CB -0.389 31.799 32.500 -0.519 0.000 0.712 427 K HN 0.818 nan 8.250 nan 0.000 0.441 428 Q N 0.199 119.896 119.800 -0.170 0.000 2.084 428 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 428 Q C 1.782 177.774 176.000 -0.013 0.000 0.978 428 Q CA 1.426 57.164 55.803 -0.108 0.000 0.844 428 Q CB 0.129 28.824 28.738 -0.071 0.000 0.898 428 Q HN 0.306 nan 8.270 nan 0.000 0.426 429 E N 0.441 120.670 120.200 0.049 0.000 2.110 429 E HA -0.218 4.132 4.350 0.000 0.000 0.193 429 E C 1.702 178.324 176.600 0.037 0.000 0.988 429 E CA 1.150 57.644 56.400 0.157 0.000 0.804 429 E CB -0.003 29.806 29.700 0.183 0.000 0.745 429 E HN 0.503 nan 8.360 nan 0.000 0.458 430 E N 0.626 120.785 120.200 -0.068 0.000 2.152 430 E HA -0.152 4.198 4.350 0.000 0.000 0.192 430 E C 1.992 178.447 176.600 -0.241 0.000 0.983 430 E CA 0.563 56.868 56.400 -0.157 0.000 0.818 430 E CB 0.175 29.855 29.700 -0.033 0.000 0.758 430 E HN 0.248 nan 8.360 nan 0.000 0.467 431 Q N 0.105 119.759 119.800 -0.242 0.000 2.084 431 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 431 Q C 2.315 178.205 176.000 -0.184 0.000 0.978 431 Q CA 1.154 56.694 55.803 -0.439 0.000 0.844 431 Q CB -0.111 28.355 28.738 -0.453 0.000 0.898 431 Q HN 0.272 nan 8.270 nan 0.000 0.426 432 L N 0.950 122.170 121.223 -0.005 0.000 2.046 432 L HA -0.220 4.120 4.340 0.000 0.000 0.208 432 L C 2.400 179.251 176.870 -0.031 0.000 1.077 432 L CA 1.868 56.816 54.840 0.181 0.000 0.747 432 L CB -0.555 41.779 42.059 0.457 0.000 0.896 432 L HN 0.205 nan 8.230 nan 0.000 0.432 433 Q N -0.466 119.043 119.800 -0.484 0.000 2.096 433 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 433 Q C 2.166 177.892 176.000 -0.456 0.000 0.982 433 Q CA 2.065 57.199 55.803 -1.114 0.000 0.850 433 Q CB -0.041 27.814 28.738 -1.473 0.000 0.901 433 Q HN 0.560 nan 8.270 nan 0.000 0.422 434 K N 0.090 120.318 120.400 -0.287 0.000 2.026 434 K HA -0.122 4.198 4.320 0.000 0.000 0.208 434 K C 2.127 178.827 176.600 0.166 0.000 1.048 434 K CA 1.503 57.728 56.287 -0.102 0.000 0.929 434 K CB -0.147 32.177 32.500 -0.293 0.000 0.713 434 K HN 0.273 nan 8.250 nan 0.000 0.439 435 I N 1.197 121.883 120.570 0.192 0.000 2.127 435 I HA -0.299 3.871 4.170 0.000 0.000 0.241 435 I C 2.136 178.361 176.117 0.179 0.000 1.075 435 I CA 1.034 62.586 61.300 0.420 0.000 1.334 435 I CB -0.294 37.974 38.000 0.447 0.000 1.040 435 I HN 0.126 nan 8.210 nan 0.000 0.405 436 I N 0.383 121.036 120.570 0.138 0.000 2.315 436 I HA -0.201 3.969 4.170 0.000 0.000 0.248 436 I C 2.589 178.729 176.117 0.037 0.000 1.117 436 I CA 1.636 63.006 61.300 0.117 0.000 1.404 436 I CB -1.738 36.412 38.000 0.250 0.000 1.071 436 I HN 0.249 nan 8.210 nan 0.000 0.419 437 T N 0.647 115.185 114.554 -0.026 0.000 2.777 437 T HA -0.150 4.200 4.350 0.000 0.000 0.266 437 T C 1.893 176.587 174.700 -0.011 0.000 1.040 437 T CA 1.095 63.131 62.100 -0.106 0.000 1.141 437 T CB -0.059 68.717 68.868 -0.154 0.000 0.868 437 T HN 0.268 nan 8.240 nan 0.000 0.444 438 Q N 0.785 120.573 119.800 -0.020 0.000 2.172 438 Q HA 0.030 4.370 4.340 0.000 0.000 0.200 438 Q C 2.244 177.904 176.000 -0.567 0.000 0.964 438 Q CA 1.077 56.800 55.803 -0.133 0.000 0.855 438 Q CB -0.248 28.466 28.738 -0.040 0.000 0.918 438 Q HN 0.500 nan 8.270 nan 0.000 0.444 439 K N -0.109 119.810 120.400 -0.801 0.000 2.097 439 K HA -0.180 4.140 4.320 0.000 0.000 0.205 439 K C 2.062 178.605 176.600 -0.096 0.000 1.050 439 K CA 0.876 56.762 56.287 -0.669 0.000 0.938 439 K CB -0.214 32.096 32.500 -0.317 0.000 0.718 439 K HN 0.120 nan 8.250 nan 0.000 0.442 440 Y N 0.898 121.144 120.300 -0.091 0.000 2.128 440 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 440 Y C 1.655 177.666 175.900 0.185 0.000 1.154 440 Y CA 1.385 59.534 58.100 0.082 0.000 1.149 440 Y CB -0.176 38.305 38.460 0.035 0.000 0.976 440 Y HN 0.022 nan 8.280 nan 0.000 0.505 441 L N 0.405 121.769 121.223 0.236 0.000 2.056 441 L HA -0.115 4.225 4.340 0.000 0.000 0.207 441 L C 2.658 179.625 176.870 0.161 0.000 1.078 441 L CA 1.959 56.918 54.840 0.199 0.000 0.749 441 L CB -1.689 40.528 42.059 0.263 0.000 0.901 441 L HN 0.409 nan 8.230 nan 0.000 0.433 442 A N -1.513 121.382 122.820 0.124 0.000 2.016 442 A HA -0.053 4.267 4.320 0.000 0.000 0.217 442 A C 2.252 179.875 177.584 0.064 0.000 1.162 442 A CA 0.817 52.950 52.037 0.159 0.000 0.662 442 A CB -0.501 18.675 19.000 0.293 0.000 0.812 442 A HN 0.378 nan 8.150 nan 0.000 0.450 443 L N -1.632 119.613 121.223 0.036 0.000 2.291 443 L HA -0.012 4.328 4.340 0.000 0.000 0.214 443 L C 1.105 177.926 176.870 -0.082 0.000 1.120 443 L CA -0.124 54.720 54.840 0.006 0.000 0.799 443 L CB -0.430 41.675 42.059 0.076 0.000 0.925 443 L HN 0.547 nan 8.230 nan 0.000 0.446 444 Y N 3.565 123.623 120.300 -0.405 0.000 2.895 444 Y HA -0.063 4.487 4.550 -0.000 0.000 0.334 444 Y C -1.511 174.053 175.900 -0.560 0.000 1.261 444 Y CA -1.310 56.262 58.100 -0.880 0.000 1.560 444 Y CB 0.479 38.118 38.460 -1.368 0.000 1.253 444 Y HN -0.054 nan 8.280 nan 0.000 0.582 445 P HA 0.014 nan 4.420 nan 0.000 0.254 445 P C -0.701 176.503 177.300 -0.159 0.000 1.620 445 P CA -0.032 62.384 63.100 -1.140 0.000 1.050 445 P CB -0.023 31.018 31.700 -1.099 0.000 1.539 446 N N 1.385 120.091 118.700 0.010 0.000 2.744 446 N HA 0.111 4.851 4.740 0.000 0.000 0.290 446 N C 1.318 176.975 175.510 0.244 0.000 1.206 446 N CA 0.082 53.218 53.050 0.144 0.000 1.119 446 N CB 0.177 38.725 38.487 0.101 0.000 1.449 446 N HN 0.044 nan 8.380 nan 0.000 0.514 447 A N 2.579 125.558 122.820 0.265 0.000 1.908 447 A HA -0.132 4.188 4.320 0.000 0.000 0.218 447 A C 2.152 179.800 177.584 0.108 0.000 1.181 447 A CA 1.432 53.539 52.037 0.117 0.000 0.627 447 A CB -0.476 18.643 19.000 0.198 0.000 0.818 447 A HN 0.402 nan 8.150 nan 0.000 0.445 448 V N 0.065 120.090 119.914 0.185 0.000 2.287 448 V HA -0.264 3.856 4.120 0.000 0.000 0.248 448 V C 2.623 178.812 176.094 0.158 0.000 1.053 448 V CA 2.490 64.934 62.300 0.241 0.000 1.027 448 V CB -0.779 31.190 31.823 0.243 0.000 0.646 448 V HN 0.719 nan 8.190 nan 0.000 0.447 449 E N 0.767 121.023 120.200 0.095 0.000 2.077 449 E HA -0.173 4.177 4.350 0.000 0.000 0.193 449 E C 2.115 178.738 176.600 0.038 0.000 0.989 449 E CA 1.686 58.104 56.400 0.030 0.000 0.800 449 E CB -0.517 29.190 29.700 0.012 0.000 0.746 449 E HN 0.514 nan 8.360 nan 0.000 0.452 450 A N -0.136 122.721 122.820 0.062 0.000 1.930 450 A HA -0.151 4.169 4.320 0.000 0.000 0.217 450 A C 2.084 179.783 177.584 0.192 0.000 1.175 450 A CA 1.475 53.559 52.037 0.077 0.000 0.627 450 A CB -1.217 17.676 19.000 -0.178 0.000 0.815 450 A HN 0.608 nan 8.150 nan 0.000 0.443 451 W N 1.357 122.636 121.300 -0.036 0.000 2.388 451 W HA -0.092 4.568 4.660 0.000 0.000 0.294 451 W C 2.070 178.630 176.519 0.068 0.000 1.212 451 W CA 2.007 59.376 57.345 0.039 0.000 1.271 451 W CB -0.894 28.568 29.460 0.004 0.000 1.126 451 W HN 0.270 nan 8.180 nan 0.000 0.535 452 T N 0.844 115.349 114.554 -0.081 0.000 2.737 452 T HA -0.180 4.170 4.350 0.000 0.000 0.265 452 T C 1.550 176.018 174.700 -0.387 0.000 1.038 452 T CA 1.740 63.613 62.100 -0.378 0.000 1.144 452 T CB -0.263 68.365 68.868 -0.400 0.000 0.866 452 T HN 0.048 nan 8.240 nan 0.000 0.434 453 E N 0.364 120.461 120.200 -0.171 0.000 2.150 453 E HA -0.091 4.259 4.350 0.000 0.000 0.193 453 E C 1.843 178.436 176.600 -0.011 0.000 0.985 453 E CA 0.848 57.184 56.400 -0.107 0.000 0.814 453 E CB -0.343 29.365 29.700 0.012 0.000 0.752 453 E HN 0.658 nan 8.360 nan 0.000 0.466 454 Y N 1.783 122.085 120.300 0.005 0.000 2.163 454 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 454 Y C 2.296 178.198 175.900 0.004 0.000 1.136 454 Y CA 1.695 59.826 58.100 0.051 0.000 1.147 454 Y CB -0.099 38.451 38.460 0.149 0.000 0.987 454 Y HN -0.128 nan 8.280 nan 0.000 0.509 455 R N -0.101 120.361 120.500 -0.064 0.000 2.096 455 R HA -0.170 4.170 4.340 0.000 0.000 0.235 455 R C 2.518 178.782 176.300 -0.060 0.000 1.127 455 R CA 1.643 57.691 56.100 -0.087 0.000 0.968 455 R CB -0.326 30.016 30.300 0.070 0.000 0.861 455 R HN 0.353 nan 8.270 nan 0.000 0.440 456 R N 0.424 120.866 120.500 -0.095 0.000 2.073 456 R HA -0.097 4.243 4.340 0.000 0.000 0.229 456 R C 2.001 178.176 176.300 -0.209 0.000 1.120 456 R CA 2.027 58.079 56.100 -0.080 0.000 0.967 456 R CB -0.049 30.076 30.300 -0.291 0.000 0.862 456 R HN 0.312 nan 8.270 nan 0.000 0.436 457 T N -4.679 109.714 114.554 -0.269 0.000 3.023 457 T HA 0.254 4.604 4.350 0.000 0.000 0.249 457 T C 1.321 175.586 174.700 -0.725 0.000 1.050 457 T CA 0.614 62.487 62.100 -0.379 0.000 1.088 457 T CB 0.802 69.600 68.868 -0.117 0.000 0.946 457 T HN 0.419 nan 8.240 nan 0.000 0.480 458 G N 0.958 109.321 108.800 -0.730 0.000 2.176 458 G HA2 -0.110 3.850 3.960 0.000 0.000 0.232 458 G HA3 -0.110 3.850 3.960 0.000 0.000 0.232 458 G C -0.251 174.338 174.900 -0.517 0.000 0.986 458 G CA -0.088 44.510 45.100 -0.836 0.000 0.643 458 G HN 0.521 nan 8.290 nan 0.000 0.522 459 F N 1.668 121.584 119.950 -0.057 0.000 2.538 459 F HA 0.699 5.226 4.527 0.000 0.000 0.325 459 F C -1.709 174.198 175.800 0.178 0.000 1.066 459 F CA -2.953 55.081 58.000 0.058 0.000 0.946 459 F CB 1.888 40.856 39.000 -0.054 0.000 1.199 459 F HN -0.134 nan 8.300 nan 0.000 0.473 460 P HA 0.146 nan 4.420 nan 0.000 0.278 460 P C -1.093 176.429 177.300 0.371 0.000 1.266 460 P CA -0.299 62.860 63.100 0.098 0.000 0.807 460 P CB 0.745 32.183 31.700 -0.436 0.000 1.094 461 Y N -0.395 120.142 120.300 0.395 0.000 2.497 461 Y HA 0.163 4.713 4.550 0.000 0.000 0.334 461 Y C 1.118 177.157 175.900 0.231 0.000 1.199 461 Y CA 0.346 58.664 58.100 0.363 0.000 1.425 461 Y CB -0.537 38.119 38.460 0.326 0.000 1.291 461 Y HN 0.121 nan 8.280 nan 0.000 0.562 468 E N 1.324 121.429 120.200 -0.159 0.000 2.463 468 E HA -0.061 4.289 4.350 0.000 0.000 0.201 468 E C 1.430 177.892 176.600 -0.229 0.000 1.045 468 E CA 0.830 57.127 56.400 -0.172 0.000 0.872 468 E CB 0.306 29.946 29.700 -0.099 0.000 0.797 468 E HN 0.451 nan 8.360 nan 0.000 0.538 469 A N 0.778 123.430 122.820 -0.280 0.000 2.195 469 A HA 0.282 4.602 4.320 0.000 0.000 0.210 469 A C 2.203 179.583 177.584 -0.341 0.000 1.165 469 A CA 0.712 52.578 52.037 -0.286 0.000 0.806 469 A CB 0.025 18.832 19.000 -0.322 0.000 0.847 469 A HN 0.247 nan 8.150 nan 0.000 0.482 470 A N 1.311 123.833 122.820 -0.496 0.000 1.877 470 A HA -0.035 4.285 4.320 0.000 0.000 0.216 470 A C 0.143 177.369 177.584 -0.597 0.000 1.186 470 A CA 1.863 53.468 52.037 -0.721 0.000 0.620 470 A CB -1.586 16.542 19.000 -1.453 0.000 0.822 470 A HN 0.412 nan 8.150 nan 0.000 0.443 471 P HA -0.117 nan 4.420 nan 0.000 0.216 471 P C 1.657 178.945 177.300 -0.020 0.000 1.150 471 P CA 1.746 64.760 63.100 -0.142 0.000 0.837 471 P CB -0.332 31.300 31.700 -0.114 0.000 0.786 472 G N -0.144 108.596 108.800 -0.099 0.000 2.448 472 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 472 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 472 G C 1.540 176.413 174.900 -0.045 0.000 1.127 472 G CA 0.307 45.370 45.100 -0.062 0.000 0.766 472 G HN 0.259 nan 8.290 nan 0.000 0.552 473 R N 0.132 120.594 120.500 -0.064 0.000 2.189 473 R HA 0.040 4.380 4.340 0.000 0.000 0.223 473 R C 2.168 178.440 176.300 -0.047 0.000 1.092 473 R CA 1.208 57.273 56.100 -0.057 0.000 0.989 473 R CB -0.275 29.979 30.300 -0.078 0.000 0.876 473 R HN 0.683 nan 8.270 nan 0.000 0.457 474 I N -4.454 116.118 120.570 0.004 0.000 4.082 474 I HA 0.419 4.590 4.170 0.000 0.000 0.337 474 I C 0.614 176.763 176.117 0.053 0.000 1.352 474 I CA 0.248 61.556 61.300 0.014 0.000 1.097 474 I CB 0.985 39.006 38.000 0.035 0.000 1.048 474 I HN 0.107 nan 8.210 nan 0.000 0.393 475 G N 1.583 110.407 108.800 0.040 0.000 2.130 475 G HA2 -0.032 3.928 3.960 0.000 0.000 0.216 475 G HA3 -0.032 3.928 3.960 0.000 0.000 0.216 475 G C 0.044 174.970 174.900 0.044 0.000 0.999 475 G CA -0.020 45.100 45.100 0.034 0.000 0.686 475 G HN 0.952 nan 8.290 nan 0.000 0.515 476 A N -0.839 122.019 122.820 0.064 0.000 2.437 476 A HA 1.028 5.348 4.320 0.000 0.000 0.288 476 A C 0.332 177.944 177.584 0.047 0.000 1.201 476 A CA 0.496 52.576 52.037 0.073 0.000 0.795 476 A CB 1.498 20.578 19.000 0.134 0.000 1.359 476 A HN 1.956 nan 8.150 nan 0.000 0.435 477 S N -0.944 114.782 115.700 0.043 0.000 2.638 477 S HA 0.623 5.093 4.470 0.000 0.000 0.302 477 S C -0.373 174.240 174.600 0.022 0.000 1.096 477 S CA -0.576 57.632 58.200 0.014 0.000 0.953 477 S CB 0.757 63.960 63.200 0.005 0.000 1.107 477 S HN 0.625 nan 8.310 nan 0.000 0.503 478 I N 1.960 122.525 120.570 -0.009 0.000 2.553 478 I HA 0.259 4.429 4.170 0.000 0.000 0.295 478 I C 1.156 177.285 176.117 0.021 0.000 1.128 478 I CA 0.493 61.790 61.300 -0.004 0.000 2.128 478 I CB -0.925 37.054 38.000 -0.034 0.000 1.543 478 I HN 0.834 nan 8.210 nan 0.000 0.970 479 E N 0.781 121.008 120.200 0.044 0.000 1.631 479 E HA -0.077 4.273 4.350 0.000 0.000 0.211 479 E C 0.497 177.128 176.600 0.053 0.000 1.030 479 E CA 0.079 56.503 56.400 0.040 0.000 1.203 479 E CB 0.354 30.065 29.700 0.018 0.000 4.325 479 E HN 0.492 nan 8.360 nan 0.000 0.835 480 D N -0.226 120.211 120.400 0.061 0.000 2.366 480 D HA 0.142 4.782 4.640 0.000 0.000 0.205 480 D C 0.189 176.555 176.300 0.109 0.000 1.022 480 D CA 0.446 54.484 54.000 0.063 0.000 0.868 480 D CB 0.976 41.802 40.800 0.044 0.000 0.953 480 D HN -0.008 nan 8.370 nan 0.000 0.514 481 C N 0.800 120.196 119.300 0.160 0.000 2.446 481 C HA 0.394 4.854 4.460 0.000 0.000 0.329 481 C C 1.312 176.514 174.990 0.353 0.000 1.166 481 C CA -0.806 58.366 59.018 0.257 0.000 1.341 481 C CB 1.755 29.680 27.740 0.308 0.000 1.970 481 C HN 0.157 nan 8.230 nan 0.000 0.452 482 R N 1.302 122.018 120.500 0.360 0.000 2.335 482 R HA 0.292 4.632 4.340 0.000 0.000 0.210 482 R C 0.196 176.762 176.300 0.442 0.000 0.892 482 R CA 0.433 56.745 56.100 0.353 0.000 1.048 482 R CB 0.726 31.155 30.300 0.214 0.000 1.067 482 R HN 0.690 nan 8.270 nan 0.000 0.524 483 V N -2.699 117.378 119.914 0.273 0.000 3.147 483 V HA 0.562 4.682 4.120 0.000 0.000 0.306 483 V C -3.100 172.683 176.094 -0.519 0.000 1.209 483 V CA -3.070 59.089 62.300 -0.235 0.000 1.023 483 V CB 2.597 34.469 31.823 0.081 0.000 1.059 483 V HN -0.196 nan 8.190 nan 0.000 0.435 484 P HA 0.335 nan 4.420 nan 0.000 0.272 484 P C 0.251 177.598 177.300 0.079 0.000 1.223 484 P CA -0.031 62.784 63.100 -0.475 0.000 0.784 484 P CB 0.593 32.055 31.700 -0.398 0.000 0.923 485 E N 1.743 121.977 120.200 0.057 0.000 2.371 485 E HA -0.028 4.322 4.350 0.000 0.000 0.194 485 E C 0.659 177.186 176.600 -0.122 0.000 1.012 485 E CA 0.838 57.230 56.400 -0.014 0.000 0.860 485 E CB 0.150 29.824 29.700 -0.043 0.000 0.811 485 E HN 0.541 nan 8.360 nan 0.000 0.502 486 R N -1.886 118.624 120.500 0.017 0.000 2.829 486 R HA 0.246 4.586 4.340 0.000 0.000 0.283 486 R C -1.068 175.305 176.300 0.120 0.000 1.013 486 R CA -0.744 55.294 56.100 -0.103 0.000 0.848 486 R CB 0.096 30.294 30.300 -0.169 0.000 1.291 486 R HN -0.272 nan 8.270 nan 0.000 0.496 487 F N 1.451 121.173 119.950 -0.380 0.000 2.370 487 F HA 0.517 5.044 4.527 0.000 0.000 0.324 487 F C 0.852 176.397 175.800 -0.424 0.000 1.116 487 F CA -1.034 56.525 58.000 -0.736 0.000 1.123 487 F CB 1.378 39.719 39.000 -1.099 0.000 1.238 487 F HN 0.554 nan 8.300 nan 0.000 0.536 488 R N 0.936 121.392 120.500 -0.073 0.000 2.668 488 R HA 0.624 4.964 4.340 0.000 0.000 0.279 488 R C -1.366 175.023 176.300 0.149 0.000 0.976 488 R CA -0.618 55.546 56.100 0.107 0.000 0.978 488 R CB 0.784 31.238 30.300 0.258 0.000 1.133 488 R HN 0.227 nan 8.270 nan 0.000 0.484 489 F N 0.829 120.983 119.950 0.340 0.000 2.444 489 F HA 0.308 4.835 4.527 -0.000 0.000 0.331 489 F C 1.005 176.913 175.800 0.180 0.000 1.167 489 F CA -0.109 58.018 58.000 0.212 0.000 1.262 489 F CB 0.719 39.726 39.000 0.013 0.000 1.196 489 F HN 0.733 nan 8.300 nan 0.000 0.583 490 A N 3.656 126.660 122.820 0.307 0.000 2.451 490 A HA 0.271 4.591 4.320 0.000 0.000 0.266 490 A C -1.702 176.016 177.584 0.222 0.000 1.119 490 A CA -1.153 51.008 52.037 0.206 0.000 0.786 490 A CB -0.204 18.881 19.000 0.142 0.000 1.061 490 A HN 0.581 nan 8.150 nan 0.000 0.503 491 P HA -0.238 nan 4.420 nan 0.000 0.216 491 P C 1.783 179.149 177.300 0.109 0.000 1.154 491 P CA 2.469 65.613 63.100 0.074 0.000 0.865 491 P CB -0.058 31.640 31.700 -0.004 0.000 0.789 492 T N -3.337 111.268 114.554 0.086 0.000 2.977 492 T HA -0.050 4.300 4.350 0.000 0.000 0.271 492 T C 1.816 176.558 174.700 0.071 0.000 1.105 492 T CA 1.060 63.199 62.100 0.065 0.000 1.116 492 T CB -1.053 67.842 68.868 0.045 0.000 0.878 492 T HN 0.029 nan 8.240 nan 0.000 0.509 493 A N 0.508 123.375 122.820 0.078 0.000 1.972 493 A HA 0.021 4.341 4.320 0.000 0.000 0.219 493 A C 2.013 179.556 177.584 -0.069 0.000 1.169 493 A CA 1.082 53.096 52.037 -0.039 0.000 0.635 493 A CB -1.138 17.767 19.000 -0.158 0.000 0.810 493 A HN 0.586 nan 8.150 nan 0.000 0.446 494 Y N 0.520 120.726 120.300 -0.156 0.000 2.315 494 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 494 Y C 2.189 178.018 175.900 -0.118 0.000 1.154 494 Y CA 1.604 59.604 58.100 -0.168 0.000 1.229 494 Y CB -0.718 37.659 38.460 -0.138 0.000 0.980 494 Y HN 0.486 nan 8.280 nan 0.000 0.540 495 N N -1.171 117.574 118.700 0.075 0.000 2.331 495 N HA -0.117 4.623 4.740 0.000 0.000 0.180 495 N C 1.446 176.953 175.510 -0.005 0.000 1.019 495 N CA 1.067 54.133 53.050 0.027 0.000 0.881 495 N CB -0.086 38.415 38.487 0.024 0.000 0.972 495 N HN 0.110 nan 8.380 nan 0.000 0.435 496 S N -0.317 115.367 115.700 -0.026 0.000 2.535 496 S HA 0.072 4.542 4.470 0.000 0.000 0.214 496 S C 0.106 174.671 174.600 -0.059 0.000 0.980 496 S CA -0.122 58.057 58.200 -0.036 0.000 0.907 496 S CB 0.153 63.333 63.200 -0.032 0.000 0.790 496 S HN 0.268 nan 8.310 nan 0.000 0.510 497 N N 1.295 119.935 118.700 -0.099 0.000 2.594 497 N HA 0.238 4.978 4.740 0.000 0.000 0.280 497 N C -2.551 172.871 175.510 -0.148 0.000 1.156 497 N CA -1.608 51.370 53.050 -0.120 0.000 0.831 497 N CB 1.639 40.031 38.487 -0.159 0.000 1.379 497 N HN -0.128 nan 8.380 nan 0.000 0.536 498 P HA -0.057 nan 4.420 nan 0.000 0.228 498 P C -0.008 177.224 177.300 -0.113 0.000 1.151 498 P CA 0.572 63.624 63.100 -0.080 0.000 0.770 498 P CB 0.476 32.150 31.700 -0.043 0.000 0.786 502 E N 0.663 120.785 120.200 -0.130 0.000 2.435 502 E HA -0.014 4.336 4.350 0.000 0.000 0.195 502 E C 1.374 177.907 176.600 -0.111 0.000 1.029 502 E CA 0.587 56.925 56.400 -0.102 0.000 0.865 502 E CB -0.123 29.515 29.700 -0.103 0.000 0.833 502 E HN 0.473 nan 8.360 nan 0.000 0.510 503 I N 1.830 122.284 120.570 -0.193 0.000 2.113 503 I HA -0.227 3.943 4.170 0.000 0.000 0.242 503 I C -0.567 175.548 176.117 -0.004 0.000 1.064 503 I CA 1.441 62.648 61.300 -0.156 0.000 1.320 503 I CB -2.265 35.585 38.000 -0.250 0.000 1.028 503 I HN 0.179 nan 8.210 nan 0.000 0.406 504 P HA -0.111 nan 4.420 nan 0.000 0.216 504 P C 1.777 179.086 177.300 0.014 0.000 1.150 504 P CA 1.724 64.851 63.100 0.045 0.000 0.837 504 P CB -0.122 31.602 31.700 0.042 0.000 0.786 505 T N -0.587 113.965 114.554 -0.002 0.000 2.821 505 T HA -0.055 4.295 4.350 0.000 0.000 0.267 505 T C 1.696 176.386 174.700 -0.017 0.000 1.046 505 T CA 0.985 63.078 62.100 -0.011 0.000 1.139 505 T CB -0.820 68.038 68.868 -0.018 0.000 0.871 505 T HN 0.074 nan 8.240 nan 0.000 0.454 506 L N 0.267 121.476 121.223 -0.023 0.000 2.141 506 L HA 0.029 4.369 4.340 0.000 0.000 0.209 506 L C 2.318 179.176 176.870 -0.019 0.000 1.094 506 L CA 0.946 55.770 54.840 -0.028 0.000 0.763 506 L CB -0.480 41.563 42.059 -0.027 0.000 0.908 506 L HN 0.248 nan 8.230 nan 0.000 0.437 507 L N -0.587 120.637 121.223 0.003 0.000 2.240 507 L HA 0.050 4.390 4.340 0.000 0.000 0.211 507 L C 1.550 178.416 176.870 -0.007 0.000 1.106 507 L CA 0.792 55.636 54.840 0.006 0.000 0.793 507 L CB -0.453 41.628 42.059 0.036 0.000 0.927 507 L HN 0.479 nan 8.230 nan 0.000 0.446 508 G N -0.261 108.537 108.800 -0.003 0.000 2.147 508 G HA2 -0.122 3.838 3.960 0.000 0.000 0.244 508 G HA3 -0.122 3.838 3.960 0.000 0.000 0.244 508 G C 0.316 175.213 174.900 -0.005 0.000 1.005 508 G CA 0.032 45.129 45.100 -0.005 0.000 0.713 508 G HN 0.701 nan 8.290 nan 0.000 0.515 509 G N -1.954 106.848 108.800 0.003 0.000 2.495 509 G HA2 0.740 4.700 3.960 0.000 0.000 0.294 509 G HA3 0.740 4.700 3.960 0.000 0.000 0.294 509 G C 0.210 175.123 174.900 0.023 0.000 1.397 509 G CA 0.342 45.446 45.100 0.007 0.000 0.790 509 G HN 1.493 nan 8.290 nan 0.000 0.486 510 G N -1.516 107.299 108.800 0.025 0.000 2.527 510 G HA2 0.495 4.455 3.960 0.000 0.000 0.248 510 G HA3 0.495 4.455 3.960 0.000 0.000 0.248 510 G C 0.311 175.253 174.900 0.070 0.000 1.231 510 G CA 0.694 45.816 45.100 0.037 0.000 0.838 510 G HN 1.222 nan 8.290 nan 0.000 0.570 511 D N 0.938 121.395 120.400 0.096 0.000 2.608 511 D HA 0.450 5.090 4.640 0.000 0.000 0.224 511 D C 0.631 177.023 176.300 0.152 0.000 1.123 511 D CA 0.167 54.266 54.000 0.165 0.000 1.030 511 D CB -0.709 nan 40.800 nan 0.000 1.093 511 D HN 0.706 nan 8.370 nan 0.000 0.497 512 I N -4.339 116.312 120.570 0.135 0.000 3.174 512 I HA 0.771 4.941 4.170 0.000 0.000 0.313 512 I C 1.518 177.749 176.117 0.189 0.000 1.155 512 I CA -1.272 60.122 61.300 0.157 0.000 0.977 512 I CB 1.990 40.050 38.000 0.101 0.000 1.248 512 I HN 0.003 nan 8.210 nan 0.000 0.453 513 G N 1.032 109.993 108.800 0.270 0.000 2.509 513 G HA2 -0.011 3.949 3.960 0.000 0.000 0.218 513 G HA3 -0.011 3.949 3.960 0.000 0.000 0.218 513 G C 1.182 176.179 174.900 0.162 0.000 1.124 513 G CA 0.822 46.124 45.100 0.336 0.000 0.776 513 G HN 0.869 nan 8.290 nan 0.000 0.547 514 A N -0.137 122.747 122.820 0.107 0.000 2.169 514 A HA 0.289 4.609 4.320 0.000 0.000 0.212 514 A C 1.326 178.927 177.584 0.029 0.000 1.153 514 A CA 0.485 52.563 52.037 0.069 0.000 0.756 514 A CB -0.109 18.931 19.000 0.066 0.000 0.813 514 A HN 0.170 nan 8.150 nan 0.000 0.471 515 T N 2.419 116.988 114.554 0.024 0.000 2.769 515 T HA 0.200 4.550 4.350 0.000 0.000 0.293 515 T C 0.075 174.731 174.700 -0.073 0.000 0.931 515 T CA 0.063 62.154 62.100 -0.015 0.000 1.139 515 T CB 0.312 69.181 68.868 0.002 0.000 0.881 515 T HN 0.336 nan 8.240 nan 0.000 0.532 516 K N 3.334 123.674 120.400 -0.100 0.000 2.401 516 K HA 0.249 4.569 4.320 0.000 0.000 0.278 516 K C 0.347 176.785 176.600 -0.269 0.000 1.018 516 K CA -0.297 55.882 56.287 -0.179 0.000 0.981 516 K CB 0.595 33.001 32.500 -0.157 0.000 0.933 516 K HN 0.477 nan 8.250 nan 0.000 0.477 517 L N 1.487 122.422 121.223 -0.481 0.000 2.479 517 L HA 0.054 4.394 4.340 0.000 0.000 0.248 517 L C 1.583 178.077 176.870 -0.625 0.000 1.205 517 L CA -0.403 54.035 54.840 -0.669 0.000 0.817 517 L CB 0.098 41.429 42.059 -1.212 0.000 1.162 517 L HN 0.799 nan 8.230 nan 0.000 0.486 518 W N 1.330 122.185 121.300 -0.742 0.000 2.321 518 W HA -0.195 4.465 4.660 -0.000 0.000 0.306 518 W C 2.091 178.361 176.519 -0.415 0.000 1.217 518 W CA 1.038 58.080 57.345 -0.506 0.000 1.257 518 W CB -0.220 28.997 29.460 -0.405 0.000 1.145 518 W HN 0.574 nan 8.180 nan 0.000 0.509 519 W N 0.469 121.490 121.300 -0.465 0.000 3.077 519 W HA 0.352 5.012 4.660 0.000 0.000 0.245 519 W C -0.100 176.136 176.519 -0.470 0.000 1.316 519 W CA -0.359 56.569 57.345 -0.695 0.000 1.537 519 W CB -1.509 27.603 29.460 -0.580 0.000 1.131 519 W HN -0.405 nan 8.180 nan 0.000 0.695 520 V N 4.779 124.637 119.914 -0.094 0.000 2.485 520 V HA -0.051 4.069 4.120 0.000 0.000 0.287 520 V C 1.230 177.204 176.094 -0.201 0.000 1.022 520 V CA -0.082 62.180 62.300 -0.063 0.000 1.067 520 V CB -0.167 31.557 31.823 -0.166 0.000 0.967 520 V HN 0.178 nan 8.190 nan 0.000 0.479 521 R N 3.805 124.152 120.500 -0.254 0.000 2.641 521 R HA 0.337 4.677 4.340 0.000 0.000 0.269 521 R C 0.081 176.179 176.300 -0.338 0.000 1.074 521 R CA -0.458 55.414 56.100 -0.380 0.000 1.133 521 R CB 0.344 30.180 30.300 -0.774 0.000 1.029 521 R HN 0.530 nan 8.270 nan 0.000 0.488 522 S N 1.655 117.177 115.700 -0.296 0.000 2.585 522 S HA 0.052 4.522 4.470 0.000 0.000 0.273 522 S C -0.002 174.458 174.600 -0.233 0.000 1.339 522 S CA -0.484 57.587 58.200 -0.215 0.000 1.028 522 S CB 0.292 63.402 63.200 -0.149 0.000 0.906 522 S HN 0.875 nan 8.310 nan 0.000 0.528 523 N N 0.759 119.359 118.700 -0.168 0.000 2.735 523 N HA -0.183 4.557 4.740 0.000 0.000 0.248 523 N C -0.156 175.241 175.510 -0.189 0.000 1.083 523 N CA 0.478 53.442 53.050 -0.144 0.000 0.703 523 N CB -0.852 37.567 38.487 -0.114 0.000 1.005 523 N HN 0.599 nan 8.380 nan 0.000 0.550 524 R N 1.343 121.707 120.500 -0.226 0.000 2.484 524 R HA 0.116 4.456 4.340 0.000 0.000 0.293 524 R C -1.937 174.239 176.300 -0.207 0.000 1.023 524 R CA -0.587 55.343 56.100 -0.284 0.000 1.037 524 R CB 0.462 30.587 30.300 -0.291 0.000 0.951 524 R HN -0.039 nan 8.270 nan 0.000 0.418 525 P HA 0.125 nan 4.420 nan 0.000 0.272 525 P C -1.236 176.065 177.300 0.001 0.000 1.230 525 P CA -0.103 62.964 63.100 -0.054 0.000 0.788 525 P CB 0.682 32.409 31.700 0.046 0.000 0.949 526 K N 0.312 120.743 120.400 0.053 0.000 2.469 526 K HA 0.279 4.599 4.320 0.000 0.000 0.254 526 K C -0.703 175.756 176.600 -0.235 0.000 0.939 526 K CA -0.875 55.396 56.287 -0.027 0.000 0.812 526 K CB 2.138 34.619 32.500 -0.031 0.000 1.301 526 K HN 0.385 nan 8.250 nan 0.000 0.433 527 Q N 2.789 122.217 119.800 -0.619 0.000 2.337 527 Q HA 0.136 4.476 4.340 0.000 0.000 0.270 527 Q C -2.147 173.665 176.000 -0.313 0.000 1.002 527 Q CA -1.324 53.928 55.803 -0.919 0.000 0.888 527 Q CB 0.401 28.624 28.738 -0.857 0.000 1.222 527 Q HN 0.208 nan 8.270 nan 0.000 0.400 528 P HA -0.028 nan 4.420 nan 0.000 0.269 528 P C -0.723 176.526 177.300 -0.083 0.000 1.217 528 P CA -0.084 62.966 63.100 -0.084 0.000 0.783 528 P CB 0.551 32.230 31.700 -0.035 0.000 0.898 529 N N 0.000 118.664 118.700 -0.059 0.000 1.763 529 N HA 0.000 4.740 4.740 0.000 0.000 0.220 529 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 529 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 529 N HN 0.000 nan 8.380 nan 0.000 0.667