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 3bhk_1_B DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTKI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.590 174.600 -0.016 0.000 1.055 1 S CA 0.000 58.164 58.200 -0.061 0.000 1.107 1 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 2 T N 2.054 116.622 114.554 0.024 0.000 2.812 2 T HA 0.529 4.880 4.350 0.001 0.000 0.282 2 T C -1.069 173.740 174.700 0.182 0.000 0.990 2 T CA -0.327 61.832 62.100 0.099 0.000 0.960 2 T CB 1.535 70.536 68.868 0.223 0.000 0.948 2 T HN 0.286 nan 8.240 nan 0.000 0.438 3 H N 1.756 120.783 119.070 -0.071 0.000 2.467 3 H HA 0.686 5.243 4.556 0.001 0.000 0.331 3 H C -1.249 173.925 175.328 -0.258 0.000 1.120 3 H CA -0.414 55.613 56.048 -0.036 0.000 1.270 3 H CB 0.487 30.223 29.762 -0.044 0.000 1.466 3 H HN 0.485 nan 8.280 nan 0.000 0.504 4 F N 1.299 120.993 119.950 -0.426 0.000 2.629 4 F HA 0.165 4.693 4.527 0.001 0.000 0.316 4 F C 0.927 176.531 175.800 -0.328 0.000 1.081 4 F CA -0.766 57.095 58.000 -0.233 0.000 0.954 4 F CB 1.828 40.742 39.000 -0.144 0.000 1.337 4 F HN 0.541 nan 8.300 nan 0.000 0.474 5 D N 0.205 120.653 120.400 0.080 0.000 2.103 5 D HA 0.041 4.681 4.640 0.001 0.000 0.199 5 D C -0.006 176.304 176.300 0.017 0.000 0.978 5 D CA 1.648 55.673 54.000 0.042 0.000 0.829 5 D CB 0.289 41.124 40.800 0.059 0.000 0.981 5 D HN 0.019 nan 8.370 nan 0.000 0.464 6 V N 0.789 120.723 119.914 0.033 0.000 2.841 6 V HA 0.391 4.511 4.120 0.001 0.000 0.310 6 V C -0.311 175.747 176.094 -0.060 0.000 1.090 6 V CA -0.781 61.513 62.300 -0.011 0.000 0.930 6 V CB 2.928 34.740 31.823 -0.019 0.000 1.014 6 V HN -0.105 nan 8.190 nan 0.000 0.425 7 I N 3.177 123.703 120.570 -0.073 0.000 2.433 7 I HA 0.543 4.714 4.170 0.001 0.000 0.292 7 I C -0.866 175.199 176.117 -0.087 0.000 1.001 7 I CA -0.882 60.338 61.300 -0.133 0.000 1.119 7 I CB 2.172 40.117 38.000 -0.091 0.000 1.289 7 I HN 0.280 nan 8.210 nan 0.000 0.438 8 V N 7.183 127.027 119.914 -0.117 0.000 2.357 8 V HA 0.318 4.439 4.120 0.001 0.000 0.284 8 V C -0.136 175.924 176.094 -0.057 0.000 1.018 8 V CA -0.667 61.592 62.300 -0.069 0.000 0.841 8 V CB 1.849 33.625 31.823 -0.079 0.000 0.991 8 V HN 0.369 nan 8.190 nan 0.000 0.437 9 V N 4.124 124.044 119.914 0.010 0.000 2.328 9 V HA 0.825 4.946 4.120 0.001 0.000 0.278 9 V C 0.635 176.757 176.094 0.047 0.000 1.021 9 V CA 0.287 62.609 62.300 0.037 0.000 0.838 9 V CB 0.883 32.810 31.823 0.174 0.000 0.999 9 V HN 1.234 nan 8.190 nan 0.000 0.447 10 G N 4.415 113.221 108.800 0.010 0.000 2.826 10 G HA2 0.196 4.157 3.960 0.001 0.000 0.623 10 G HA3 0.196 4.157 3.960 0.001 0.000 0.623 10 G C -0.123 174.804 174.900 0.046 0.000 1.127 10 G CA -0.297 44.832 45.100 0.048 0.000 1.165 10 G HN 1.433 nan 8.290 nan 0.000 0.504 11 A N 1.450 124.293 122.820 0.037 0.000 3.293 11 A HA 0.787 5.107 4.320 0.001 0.000 0.282 11 A C 1.344 178.960 177.584 0.053 0.000 1.394 11 A CA 1.085 53.135 52.037 0.022 0.000 1.118 11 A CB -0.162 18.829 19.000 -0.015 0.000 1.133 11 A HN 1.883 nan 8.150 nan 0.000 0.627 12 G N -0.368 108.487 108.800 0.092 0.000 2.945 12 G HA2 0.363 4.324 3.960 0.001 0.000 0.156 12 G HA3 0.363 4.324 3.960 0.001 0.000 0.156 12 G C 1.198 176.110 174.900 0.020 0.000 1.375 12 G CA 0.608 45.762 45.100 0.089 0.000 1.039 12 G HN 0.319 nan 8.290 nan 0.000 0.586 13 S N 0.165 115.926 115.700 0.101 0.000 2.368 13 S HA -0.189 4.281 4.470 0.001 0.000 0.226 13 S C 2.430 176.963 174.600 -0.111 0.000 1.044 13 S CA 1.958 60.196 58.200 0.064 0.000 1.062 13 S CB -0.296 62.975 63.200 0.119 0.000 0.931 13 S HN 0.354 nan 8.310 nan 0.000 0.440 14 M N 0.838 120.338 119.600 -0.166 0.000 2.248 14 M HA 0.141 4.622 4.480 0.001 0.000 0.265 14 M C 2.597 178.822 176.300 -0.125 0.000 1.079 14 M CA 1.406 56.577 55.300 -0.214 0.000 1.150 14 M CB -2.136 30.311 32.600 -0.256 0.000 1.366 14 M HN 0.433 nan 8.290 nan 0.000 0.433 15 G N 0.167 108.932 108.800 -0.059 0.000 2.418 15 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 15 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 15 G C 1.593 176.452 174.900 -0.067 0.000 1.158 15 G CA 0.851 45.922 45.100 -0.047 0.000 0.771 15 G HN 0.315 nan 8.290 nan 0.000 0.545 16 M N 1.265 120.834 119.600 -0.051 0.000 2.200 16 M HA 0.284 4.765 4.480 0.001 0.000 0.265 16 M C 2.658 178.869 176.300 -0.148 0.000 1.066 16 M CA 1.310 56.587 55.300 -0.039 0.000 1.127 16 M CB -0.313 32.303 32.600 0.028 0.000 1.379 16 M HN 0.227 nan 8.290 nan 0.000 0.420 17 A N -0.341 122.322 122.820 -0.261 0.000 1.902 17 A HA -0.001 4.319 4.320 0.001 0.000 0.217 17 A C 2.343 179.697 177.584 -0.384 0.000 1.181 17 A CA 1.983 53.630 52.037 -0.649 0.000 0.623 17 A CB -1.374 17.346 19.000 -0.468 0.000 0.818 17 A HN 0.577 nan 8.150 nan 0.000 0.443 18 A N -0.474 122.212 122.820 -0.223 0.000 1.902 18 A HA 0.111 4.432 4.320 0.001 0.000 0.217 18 A C 2.433 179.941 177.584 -0.125 0.000 1.181 18 A CA 1.966 53.912 52.037 -0.151 0.000 0.623 18 A CB -1.432 17.505 19.000 -0.104 0.000 0.818 18 A HN 0.755 nan 8.150 nan 0.000 0.443 19 G N -1.594 107.144 108.800 -0.104 0.000 2.418 19 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 19 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 19 G C 1.556 176.425 174.900 -0.052 0.000 1.158 19 G CA 1.295 46.353 45.100 -0.071 0.000 0.771 19 G HN 0.668 nan 8.290 nan 0.000 0.545 20 Y N 0.946 121.126 120.300 -0.200 0.000 2.145 20 Y HA -0.164 4.386 4.550 0.001 0.000 0.286 20 Y C 3.029 178.843 175.900 -0.144 0.000 1.145 20 Y CA 2.180 60.179 58.100 -0.168 0.000 1.148 20 Y CB -0.065 38.211 38.460 -0.307 0.000 0.981 20 Y HN 0.136 nan 8.280 nan 0.000 0.507 21 Q N 0.556 120.171 119.800 -0.309 0.000 2.096 21 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 21 Q C 2.421 178.267 176.000 -0.256 0.000 0.982 21 Q CA 1.929 57.532 55.803 -0.334 0.000 0.850 21 Q CB -0.530 28.104 28.738 -0.172 0.000 0.901 21 Q HN 0.589 nan 8.270 nan 0.000 0.422 22 L N -0.007 121.113 121.223 -0.173 0.000 2.005 22 L HA -0.154 4.186 4.340 0.001 0.000 0.207 22 L C 2.539 179.340 176.870 -0.115 0.000 1.072 22 L CA 1.191 55.961 54.840 -0.116 0.000 0.744 22 L CB -0.746 41.266 42.059 -0.078 0.000 0.895 22 L HN 0.119 nan 8.230 nan 0.000 0.433 23 A N 0.008 122.758 122.820 -0.118 0.000 1.940 23 A HA -0.276 4.044 4.320 0.001 0.000 0.219 23 A C 2.354 179.864 177.584 -0.123 0.000 1.176 23 A CA 2.036 54.022 52.037 -0.085 0.000 0.631 23 A CB -0.532 18.441 19.000 -0.046 0.000 0.814 23 A HN 0.346 nan 8.150 nan 0.000 0.446 24 K N -0.488 119.767 120.400 -0.242 0.000 2.280 24 K HA -0.134 4.186 4.320 0.001 0.000 0.202 24 K C 1.554 178.067 176.600 -0.145 0.000 1.047 24 K CA 1.425 57.565 56.287 -0.245 0.000 0.942 24 K CB -0.114 32.109 32.500 -0.461 0.000 0.739 24 K HN 0.633 nan 8.250 nan 0.000 0.457 25 Q N -1.093 118.632 119.800 -0.125 0.000 2.246 25 Q HA 0.119 4.460 4.340 0.001 0.000 0.202 25 Q C 0.448 176.419 176.000 -0.048 0.000 0.883 25 Q CA 0.356 56.112 55.803 -0.078 0.000 0.952 25 Q CB 1.029 29.723 28.738 -0.074 0.000 1.078 25 Q HN 0.551 nan 8.270 nan 0.000 0.493 26 G N 0.528 109.303 108.800 -0.042 0.000 2.159 26 G HA2 -0.253 3.707 3.960 0.001 0.000 0.256 26 G HA3 -0.253 3.707 3.960 0.001 0.000 0.256 26 G C 0.196 175.091 174.900 -0.007 0.000 0.977 26 G CA 0.045 45.134 45.100 -0.018 0.000 0.652 26 G HN 0.246 nan 8.290 nan 0.000 0.531 27 V N 1.294 121.200 119.914 -0.014 0.000 2.508 27 V HA 0.268 4.388 4.120 0.001 0.000 0.281 27 V C 1.135 177.248 176.094 0.031 0.000 1.041 27 V CA -0.047 62.255 62.300 0.004 0.000 1.016 27 V CB 1.556 33.372 31.823 -0.011 0.000 0.984 27 V HN 0.388 nan 8.190 nan 0.000 0.478 28 K N 3.893 124.332 120.400 0.064 0.000 2.336 28 K HA 0.194 4.514 4.320 0.001 0.000 0.290 28 K C -0.260 176.466 176.600 0.210 0.000 1.067 28 K CA 0.082 56.448 56.287 0.133 0.000 0.962 28 K CB 0.073 32.635 32.500 0.104 0.000 1.008 28 K HN 0.822 nan 8.250 nan 0.000 0.467 29 T N 4.665 119.316 114.554 0.163 0.000 2.856 29 T HA 0.368 4.718 4.350 0.001 0.000 0.283 29 T C -1.183 173.405 174.700 -0.186 0.000 1.008 29 T CA -0.755 61.356 62.100 0.018 0.000 0.997 29 T CB 1.265 70.110 68.868 -0.038 0.000 0.992 29 T HN 0.475 nan 8.240 nan 0.000 0.454 30 L N 3.654 124.562 121.223 -0.526 0.000 2.333 30 L HA 0.713 5.053 4.340 0.001 0.000 0.280 30 L C -1.767 174.830 176.870 -0.455 0.000 1.004 30 L CA -0.615 53.728 54.840 -0.828 0.000 0.820 30 L CB 0.922 42.022 42.059 -1.598 0.000 1.247 30 L HN 0.544 nan 8.230 nan 0.000 0.416 31 L N 5.918 126.940 121.223 -0.334 0.000 2.313 31 L HA 0.679 5.020 4.340 0.001 0.000 0.283 31 L C -0.804 175.928 176.870 -0.231 0.000 1.013 31 L CA -0.527 54.182 54.840 -0.219 0.000 0.816 31 L CB 1.976 43.955 42.059 -0.134 0.000 1.236 31 L HN 0.333 nan 8.230 nan 0.000 0.419 32 V N 1.648 121.440 119.914 -0.204 0.000 2.448 32 V HA 0.505 4.626 4.120 0.001 0.000 0.295 32 V C -0.883 175.119 176.094 -0.153 0.000 1.025 32 V CA -0.518 61.659 62.300 -0.204 0.000 0.859 32 V CB 1.828 33.518 31.823 -0.222 0.000 0.988 32 V HN 0.706 nan 8.190 nan 0.000 0.431 33 D N 2.475 122.772 120.400 -0.172 0.000 2.738 33 D HA 0.688 5.329 4.640 0.001 0.000 0.237 33 D C 0.752 176.859 176.300 -0.322 0.000 1.123 33 D CA -0.095 53.798 54.000 -0.178 0.000 0.856 33 D CB 2.396 43.147 40.800 -0.082 0.000 1.552 33 D HN 0.555 nan 8.370 nan 0.000 0.480 34 A N 2.276 124.804 122.820 -0.486 0.000 2.067 34 A HA 0.081 4.401 4.320 0.001 0.000 0.219 34 A C 0.206 177.080 177.584 -1.184 0.000 1.158 34 A CA 1.162 52.684 52.037 -0.859 0.000 0.661 34 A CB -0.330 17.956 19.000 -1.191 0.000 0.801 34 A HN 0.465 nan 8.150 nan 0.000 0.452 35 F N -2.098 117.600 119.950 -0.420 0.000 3.145 35 F HA 0.512 5.039 4.527 0.001 0.000 0.324 35 F C -0.265 175.177 175.800 -0.596 0.000 1.467 35 F CA -1.144 56.537 58.000 -0.531 0.000 1.048 35 F CB 0.347 38.842 39.000 -0.841 0.000 1.698 35 F HN -0.121 nan 8.300 nan 0.000 0.427 36 D N 0.922 121.221 120.400 -0.168 0.000 2.404 36 D HA 0.373 5.014 4.640 0.001 0.000 0.267 36 D C -2.855 173.555 176.300 0.185 0.000 1.194 36 D CA -2.321 51.616 54.000 -0.105 0.000 0.910 36 D CB 0.710 41.440 40.800 -0.117 0.000 1.090 36 D HN -0.092 nan 8.370 nan 0.000 0.511 37 P HA 0.204 nan 4.420 nan 0.000 0.268 37 P C -2.498 174.839 177.300 0.062 0.000 1.204 37 P CA -1.012 62.220 63.100 0.221 0.000 0.768 37 P CB 0.154 31.925 31.700 0.118 0.000 0.842 38 P HA 0.216 nan 4.420 nan 0.000 0.282 38 P C -0.902 176.509 177.300 0.185 0.000 1.249 38 P CA 0.009 63.123 63.100 0.024 0.000 0.806 38 P CB 0.769 32.427 31.700 -0.070 0.000 0.984 39 H N -1.961 117.325 119.070 0.361 0.000 2.960 39 H HA 0.610 5.166 4.556 0.001 0.000 0.303 39 H C 0.307 175.547 175.328 -0.146 0.000 1.412 39 H CA -0.668 55.418 56.048 0.064 0.000 1.227 39 H CB 0.177 29.955 29.762 0.026 0.000 1.912 39 H HN 0.276 nan 8.280 nan 0.000 0.583 40 T N -2.893 111.555 114.554 -0.177 0.000 3.215 40 T HA 0.252 4.602 4.350 0.001 0.000 0.271 40 T C -0.136 174.168 174.700 -0.660 0.000 1.012 40 T CA -0.198 61.428 62.100 -0.789 0.000 0.899 40 T CB -1.051 67.442 68.868 -0.625 0.000 1.089 40 T HN 0.628 nan 8.240 nan 0.000 0.552 41 N N 0.220 118.841 118.700 -0.131 0.000 2.254 41 N HA 0.341 5.081 4.740 0.001 0.000 0.190 41 N C 1.295 176.961 175.510 0.260 0.000 1.107 41 N CA -0.001 52.989 53.050 -0.099 0.000 0.869 41 N CB 0.609 38.664 38.487 -0.719 0.000 0.983 41 N HN 0.507 nan 8.380 nan 0.000 0.487 42 G N -0.544 108.397 108.800 0.236 0.000 3.410 42 G HA2 0.204 4.164 3.960 0.001 0.000 0.189 42 G HA3 0.204 4.164 3.960 0.001 0.000 0.189 42 G C 0.286 175.279 174.900 0.155 0.000 1.404 42 G CA -0.268 45.016 45.100 0.305 0.000 0.898 42 G HN 0.089 nan 8.290 nan 0.000 0.650 43 S N -0.173 115.565 115.700 0.062 0.000 2.603 43 S HA 0.147 4.618 4.470 0.001 0.000 0.232 43 S C 1.110 175.726 174.600 0.026 0.000 1.016 43 S CA -0.183 58.065 58.200 0.081 0.000 0.976 43 S CB -0.031 63.276 63.200 0.178 0.000 0.921 43 S HN 0.725 nan 8.310 nan 0.000 0.516 44 H N 0.836 119.957 119.070 0.085 0.000 2.586 44 H HA 0.247 4.803 4.556 0.001 0.000 0.273 44 H C 0.621 175.867 175.328 -0.136 0.000 0.997 44 H CA -0.272 55.741 56.048 -0.058 0.000 1.177 44 H CB -0.101 29.667 29.762 0.011 0.000 1.471 44 H HN 0.494 nan 8.280 nan 0.000 0.538 45 H N -0.048 118.938 119.070 -0.140 0.000 2.584 45 H HA 0.406 4.963 4.556 0.001 0.000 0.299 45 H C 1.064 176.347 175.328 -0.075 0.000 1.548 45 H CA -0.033 55.964 56.048 -0.086 0.000 1.544 45 H CB 0.347 30.055 29.762 -0.089 0.000 1.732 45 H HN 0.208 nan 8.280 nan 0.000 0.813 46 G N -0.486 108.284 108.800 -0.050 0.000 2.176 46 G HA2 -0.337 3.623 3.960 0.001 0.000 0.232 46 G HA3 -0.337 3.623 3.960 0.001 0.000 0.232 46 G C 0.319 175.210 174.900 -0.014 0.000 0.986 46 G CA 1.244 46.317 45.100 -0.045 0.000 0.643 46 G HN 0.955 nan 8.290 nan 0.000 0.522 47 D N -1.496 118.870 120.400 -0.056 0.000 3.587 47 D HA -0.209 4.432 4.640 0.001 0.000 0.199 47 D C 0.913 177.098 176.300 -0.192 0.000 1.393 47 D CA 3.918 57.880 54.000 -0.063 0.000 2.278 47 D CB -1.436 39.384 40.800 0.035 0.000 1.271 47 D HN 1.678 nan 8.370 nan 0.000 0.427 48 T N -1.969 112.372 114.554 -0.355 0.000 2.893 48 T HA 0.768 5.118 4.350 0.001 0.000 0.291 48 T C -0.815 173.590 174.700 -0.492 0.000 1.028 48 T CA -0.987 60.762 62.100 -0.583 0.000 0.995 48 T CB 2.770 71.146 68.868 -0.820 0.000 1.051 48 T HN 0.112 nan 8.240 nan 0.000 0.470 49 K N 1.893 122.148 120.400 -0.241 0.000 2.498 49 K HA 0.460 4.781 4.320 0.001 0.000 0.254 49 K C -0.826 175.882 176.600 0.181 0.000 0.933 49 K CA -0.822 55.494 56.287 0.047 0.000 0.806 49 K CB 2.447 34.861 32.500 -0.143 0.000 1.301 49 K HN 0.564 nan 8.250 nan 0.000 0.432 50 I N 2.876 123.537 120.570 0.151 0.000 2.474 50 I HA 0.295 4.466 4.170 0.001 0.000 0.287 50 I C 0.560 176.662 176.117 -0.026 0.000 1.048 50 I CA -0.530 60.743 61.300 -0.046 0.000 1.383 50 I CB 0.625 38.471 38.000 -0.256 0.000 1.412 50 I HN 0.570 nan 8.210 nan 0.000 0.531 51 I N 7.127 127.684 120.570 -0.022 0.000 2.406 51 I HA 0.420 4.590 4.170 0.001 0.000 0.290 51 I C -0.516 175.549 176.117 -0.087 0.000 0.999 51 I CA -0.528 60.756 61.300 -0.026 0.000 1.124 51 I CB 0.940 38.949 38.000 0.014 0.000 1.289 51 I HN 0.579 nan 8.210 nan 0.000 0.441 52 R N 5.058 125.524 120.500 -0.057 0.000 2.803 52 R HA 0.507 4.848 4.340 0.001 0.000 0.276 52 R C -0.374 175.943 176.300 0.028 0.000 0.978 52 R CA -0.560 55.484 56.100 -0.093 0.000 0.939 52 R CB 1.836 32.167 30.300 0.053 0.000 1.179 52 R HN 0.739 nan 8.270 nan 0.000 0.472 53 H N 0.179 119.281 119.070 0.053 0.000 2.367 53 H HA 0.273 4.829 4.556 0.001 0.000 0.304 53 H C 0.197 175.577 175.328 0.087 0.000 1.023 53 H CA -0.044 56.024 56.048 0.034 0.000 1.342 53 H CB 0.395 30.162 29.762 0.008 0.000 1.486 53 H HN 0.559 nan 8.280 nan 0.000 0.596 54 A N 1.356 124.275 122.820 0.165 0.000 2.491 54 A HA 0.078 4.398 4.320 0.001 0.000 0.261 54 A C -1.212 176.458 177.584 0.142 0.000 1.101 54 A CA 0.407 52.511 52.037 0.111 0.000 0.772 54 A CB -0.798 18.221 19.000 0.033 0.000 1.043 54 A HN 0.497 nan 8.150 nan 0.000 0.501 55 Y N 2.375 122.658 120.300 -0.028 0.000 2.345 55 Y HA 0.426 4.977 4.550 0.001 0.000 0.331 55 Y C 1.419 177.238 175.900 -0.136 0.000 0.959 55 Y CA -0.058 58.012 58.100 -0.050 0.000 1.204 55 Y CB 1.569 40.078 38.460 0.081 0.000 1.135 55 Y HN 0.771 nan 8.280 nan 0.000 0.477 56 G N 2.788 111.229 108.800 -0.599 0.000 2.448 56 G HA2 -0.222 3.738 3.960 0.001 0.000 0.219 56 G HA3 -0.222 3.738 3.960 0.001 0.000 0.219 56 G C 1.000 175.743 174.900 -0.261 0.000 1.127 56 G CA 0.669 45.352 45.100 -0.695 0.000 0.766 56 G HN 0.637 nan 8.290 nan 0.000 0.552 57 E N -0.397 119.588 120.200 -0.358 0.000 2.418 57 E HA 0.349 4.699 4.350 0.001 0.000 0.197 57 E C 1.010 177.704 176.600 0.156 0.000 1.026 57 E CA 0.731 57.033 56.400 -0.163 0.000 0.862 57 E CB 0.274 29.684 29.700 -0.484 0.000 0.799 57 E HN 0.402 nan 8.360 nan 0.000 0.518 58 G N 0.270 109.209 108.800 0.232 0.000 2.088 58 G HA2 -0.021 3.940 3.960 0.001 0.000 0.222 58 G HA3 -0.021 3.940 3.960 0.001 0.000 0.222 58 G C 0.078 175.212 174.900 0.390 0.000 1.690 58 G CA -0.446 44.857 45.100 0.338 0.000 0.923 58 G HN 0.099 nan 8.290 nan 0.000 0.730 59 R N 1.452 122.089 120.500 0.229 0.000 2.159 59 R HA -0.133 4.207 4.340 0.001 0.000 0.237 59 R C 1.714 178.129 176.300 0.191 0.000 1.131 59 R CA 1.836 58.071 56.100 0.225 0.000 0.982 59 R CB -0.201 30.231 30.300 0.220 0.000 0.868 59 R HN 0.579 nan 8.270 nan 0.000 0.453 60 E N 0.800 121.068 120.200 0.113 0.000 2.401 60 E HA -0.210 4.140 4.350 0.001 0.000 0.199 60 E C 0.858 177.374 176.600 -0.140 0.000 1.023 60 E CA 1.019 57.386 56.400 -0.055 0.000 0.859 60 E CB -0.458 29.102 29.700 -0.233 0.000 0.780 60 E HN 0.607 nan 8.360 nan 0.000 0.523 61 Y N 0.728 120.984 120.300 -0.075 0.000 2.523 61 Y HA -0.004 4.546 4.550 0.001 0.000 0.279 61 Y C 2.431 178.290 175.900 -0.068 0.000 1.139 61 Y CA 0.262 58.293 58.100 -0.114 0.000 1.296 61 Y CB 0.276 38.622 38.460 -0.190 0.000 1.045 61 Y HN -0.130 nan 8.280 nan 0.000 0.538 62 V N 1.133 121.049 119.914 0.004 0.000 2.252 62 V HA -0.273 3.848 4.120 0.001 0.000 0.249 62 V C -0.371 175.653 176.094 -0.117 0.000 1.056 62 V CA 2.091 64.296 62.300 -0.158 0.000 1.022 62 V CB -1.758 29.668 31.823 -0.661 0.000 0.641 62 V HN 0.284 nan 8.190 nan 0.000 0.445 63 P HA -0.174 nan 4.420 nan 0.000 0.216 63 P C 1.916 179.226 177.300 0.016 0.000 1.153 63 P CA 1.314 64.406 63.100 -0.014 0.000 0.858 63 P CB -0.087 31.636 31.700 0.038 0.000 0.789 64 L N -0.724 120.530 121.223 0.052 0.000 2.093 64 L HA -0.009 4.332 4.340 0.001 0.000 0.208 64 L C 2.190 179.179 176.870 0.198 0.000 1.085 64 L CA 1.755 56.642 54.840 0.078 0.000 0.755 64 L CB -1.447 40.685 42.059 0.123 0.000 0.904 64 L HN -0.134 nan 8.230 nan 0.000 0.435 65 A N -0.694 122.291 122.820 0.274 0.000 1.930 65 A HA -0.122 4.198 4.320 0.001 0.000 0.217 65 A C 2.223 179.749 177.584 -0.095 0.000 1.175 65 A CA 1.758 53.832 52.037 0.062 0.000 0.627 65 A CB -0.732 18.287 19.000 0.032 0.000 0.815 65 A HN 0.475 nan 8.150 nan 0.000 0.443 66 L N -1.285 119.864 121.223 -0.122 0.000 2.109 66 L HA -0.118 4.222 4.340 0.001 0.000 0.207 66 L C 2.729 179.512 176.870 -0.144 0.000 1.086 66 L CA 1.432 56.141 54.840 -0.219 0.000 0.760 66 L CB -0.390 41.578 42.059 -0.153 0.000 0.910 66 L HN 0.345 nan 8.230 nan 0.000 0.437 67 R N 0.356 120.803 120.500 -0.089 0.000 2.075 67 R HA -0.095 4.245 4.340 0.001 0.000 0.232 67 R C 2.298 178.500 176.300 -0.164 0.000 1.126 67 R CA 1.873 57.922 56.100 -0.084 0.000 0.963 67 R CB -0.647 29.606 30.300 -0.079 0.000 0.858 67 R HN 0.150 nan 8.270 nan 0.000 0.435 68 S N 0.392 115.972 115.700 -0.200 0.000 2.368 68 S HA -0.170 4.301 4.470 0.001 0.000 0.225 68 S C 1.711 176.072 174.600 -0.399 0.000 1.030 68 S CA 1.312 59.290 58.200 -0.370 0.000 0.999 68 S CB -0.344 62.692 63.200 -0.273 0.000 0.844 68 S HN 0.369 nan 8.310 nan 0.000 0.459 69 Q N 1.563 121.253 119.800 -0.184 0.000 2.096 69 Q HA -0.137 4.203 4.340 0.001 0.000 0.204 69 Q C 1.796 177.707 176.000 -0.149 0.000 0.982 69 Q CA 1.722 57.432 55.803 -0.156 0.000 0.850 69 Q CB -0.315 28.288 28.738 -0.225 0.000 0.901 69 Q HN 0.622 nan 8.270 nan 0.000 0.422 70 E N -0.372 119.786 120.200 -0.069 0.000 2.077 70 E HA -0.176 4.174 4.350 0.001 0.000 0.193 70 E C 1.994 178.605 176.600 0.019 0.000 0.989 70 E CA 1.334 57.763 56.400 0.048 0.000 0.800 70 E CB -0.183 29.528 29.700 0.017 0.000 0.746 70 E HN 0.373 nan 8.360 nan 0.000 0.452 71 L N -0.719 120.428 121.223 -0.127 0.000 2.141 71 L HA -0.126 4.214 4.340 0.001 0.000 0.209 71 L C 2.146 178.938 176.870 -0.130 0.000 1.094 71 L CA 0.959 55.703 54.840 -0.159 0.000 0.763 71 L CB -0.342 41.530 42.059 -0.312 0.000 0.908 71 L HN 0.271 nan 8.230 nan 0.000 0.437 72 W N -1.380 119.835 121.300 -0.142 0.000 2.381 72 W HA -0.192 4.468 4.660 0.001 0.000 0.301 72 W C 2.448 178.866 176.519 -0.169 0.000 1.205 72 W CA 0.027 57.238 57.345 -0.223 0.000 1.285 72 W CB -0.312 28.909 29.460 -0.399 0.000 1.133 72 W HN 0.021 nan 8.180 nan 0.000 0.521 73 Y N 0.902 121.264 120.300 0.103 0.000 2.224 73 Y HA -0.218 4.332 4.550 0.001 0.000 0.289 73 Y C 2.232 178.180 175.900 0.080 0.000 1.146 73 Y CA 1.348 59.492 58.100 0.073 0.000 1.182 73 Y CB -0.965 37.513 38.460 0.030 0.000 0.983 73 Y HN 0.098 nan 8.280 nan 0.000 0.524 74 E N -0.625 119.706 120.200 0.218 0.000 2.072 74 E HA -0.207 4.143 4.350 0.001 0.000 0.191 74 E C 2.109 178.790 176.600 0.136 0.000 0.985 74 E CA 1.142 57.636 56.400 0.156 0.000 0.801 74 E CB -0.409 29.368 29.700 0.128 0.000 0.750 74 E HN 0.280 nan 8.360 nan 0.000 0.452 75 L N 1.711 122.999 121.223 0.108 0.000 2.046 75 L HA -0.202 4.138 4.340 0.001 0.000 0.208 75 L C 2.248 179.153 176.870 0.059 0.000 1.077 75 L CA 1.909 56.765 54.840 0.026 0.000 0.747 75 L CB -0.400 41.616 42.059 -0.071 0.000 0.896 75 L HN -0.006 nan 8.230 nan 0.000 0.432 76 E N -0.090 120.186 120.200 0.125 0.000 2.130 76 E HA -0.266 4.085 4.350 0.001 0.000 0.196 76 E C 2.073 178.743 176.600 0.117 0.000 0.998 76 E CA 1.729 58.211 56.400 0.136 0.000 0.806 76 E CB -0.099 29.738 29.700 0.228 0.000 0.738 76 E HN 0.496 nan 8.360 nan 0.000 0.459 77 K N -0.306 120.170 120.400 0.127 0.000 2.366 77 K HA -0.034 4.286 4.320 0.001 0.000 0.198 77 K C 1.586 178.241 176.600 0.091 0.000 1.044 77 K CA 1.040 57.390 56.287 0.106 0.000 0.973 77 K CB 0.133 32.697 32.500 0.107 0.000 0.767 77 K HN 0.223 nan 8.250 nan 0.000 0.475 78 E N -0.188 120.067 120.200 0.091 0.000 2.415 78 E HA -0.002 4.349 4.350 0.001 0.000 0.197 78 E C 0.439 177.093 176.600 0.089 0.000 1.007 78 E CA 0.281 56.739 56.400 0.097 0.000 0.890 78 E CB 0.790 30.563 29.700 0.122 0.000 0.891 78 E HN -0.009 nan 8.360 nan 0.000 0.496 79 T N -0.892 113.701 114.554 0.065 0.000 2.907 79 T HA 0.115 4.465 4.350 0.001 0.000 0.290 79 T C 0.480 175.192 174.700 0.021 0.000 1.066 79 T CA -0.791 61.342 62.100 0.055 0.000 1.012 79 T CB 1.167 70.046 68.868 0.018 0.000 1.184 79 T HN 0.177 nan 8.240 nan 0.000 0.522 80 H N 0.603 119.595 119.070 -0.131 0.000 2.551 80 H HA 0.205 4.761 4.556 0.001 0.000 0.266 80 H C 0.171 175.374 175.328 -0.208 0.000 0.964 80 H CA -0.041 55.903 56.048 -0.174 0.000 1.180 80 H CB -0.341 29.288 29.762 -0.222 0.000 1.408 80 H HN 0.457 nan 8.280 nan 0.000 0.563 81 H N 1.713 120.483 119.070 -0.500 0.000 2.629 81 H HA 0.187 4.743 4.556 0.001 0.000 0.357 81 H C 0.033 175.243 175.328 -0.198 0.000 1.121 81 H CA -0.350 55.474 56.048 -0.373 0.000 1.406 81 H CB 1.739 31.283 29.762 -0.364 0.000 1.456 81 H HN 0.084 nan 8.280 nan 0.000 0.579 82 K N 2.350 122.704 120.400 -0.077 0.000 2.379 82 K HA 0.054 4.375 4.320 0.001 0.000 0.284 82 K C 0.496 177.095 176.600 -0.002 0.000 1.044 82 K CA -0.077 56.143 56.287 -0.111 0.000 0.974 82 K CB 0.182 32.468 32.500 -0.357 0.000 0.962 82 K HN 0.399 nan 8.250 nan 0.000 0.474 83 I N 3.545 124.176 120.570 0.102 0.000 3.194 83 I HA 0.205 4.375 4.170 0.001 0.000 0.271 83 I C 0.191 176.447 176.117 0.231 0.000 1.150 83 I CA 0.426 61.802 61.300 0.128 0.000 1.440 83 I CB -0.500 37.546 38.000 0.077 0.000 1.276 83 I HN 0.571 nan 8.210 nan 0.000 0.457 84 F N 0.615 120.612 119.950 0.079 0.000 2.591 84 F HA 0.530 5.058 4.527 0.001 0.000 0.309 84 F C -0.904 174.973 175.800 0.128 0.000 1.098 84 F CA -0.290 57.707 58.000 -0.005 0.000 0.937 84 F CB 1.926 40.835 39.000 -0.151 0.000 1.250 84 F HN -0.322 nan 8.300 nan 0.000 0.447 85 T N 5.111 119.227 114.554 -0.730 0.000 2.812 85 T HA 0.237 4.587 4.350 0.001 0.000 0.282 85 T C -0.600 173.520 174.700 -0.967 0.000 0.990 85 T CA -0.776 61.022 62.100 -0.503 0.000 0.960 85 T CB 1.460 70.309 68.868 -0.032 0.000 0.948 85 T HN 0.554 nan 8.240 nan 0.000 0.438 86 K N 2.960 123.018 120.400 -0.571 0.000 2.278 86 K HA 0.086 4.407 4.320 0.001 0.000 0.237 86 K C 1.549 178.133 176.600 -0.026 0.000 1.229 86 K CA -0.133 55.990 56.287 -0.273 0.000 1.155 86 K CB -0.279 32.312 32.500 0.152 0.000 1.590 86 K HN 0.768 nan 8.250 nan 0.000 0.290 87 T N -0.968 113.565 114.554 -0.036 0.000 2.995 87 T HA 0.080 4.430 4.350 0.001 0.000 0.269 87 T C 0.942 175.737 174.700 0.160 0.000 1.091 87 T CA 0.273 62.438 62.100 0.108 0.000 1.128 87 T CB -0.235 68.710 68.868 0.129 0.000 0.891 87 T HN 0.551 nan 8.240 nan 0.000 0.492 88 G N -0.027 108.819 108.800 0.075 0.000 2.733 88 G HA2 0.051 4.011 3.960 0.001 0.000 0.686 88 G HA3 0.051 4.011 3.960 0.001 0.000 0.686 88 G C -0.903 173.975 174.900 -0.037 0.000 1.373 88 G CA -0.583 44.496 45.100 -0.035 0.000 0.838 88 G HN 0.877 nan 8.290 nan 0.000 0.588 89 V N 1.949 121.727 119.914 -0.227 0.000 2.577 89 V HA 0.651 4.772 4.120 0.001 0.000 0.303 89 V C 0.022 176.102 176.094 -0.022 0.000 1.042 89 V CA -0.747 61.489 62.300 -0.107 0.000 0.872 89 V CB 1.591 33.318 31.823 -0.159 0.000 0.998 89 V HN 1.147 nan 8.190 nan 0.000 0.423 90 L N 6.414 127.685 121.223 0.080 0.000 2.295 90 L HA 0.758 5.098 4.340 0.001 0.000 0.285 90 L C -0.565 176.329 176.870 0.040 0.000 1.035 90 L CA 0.124 55.031 54.840 0.112 0.000 0.806 90 L CB 1.671 43.615 42.059 -0.192 0.000 1.214 90 L HN 0.447 nan 8.230 nan 0.000 0.426 91 V N 6.553 126.516 119.914 0.081 0.000 2.448 91 V HA 0.613 4.733 4.120 0.001 0.000 0.295 91 V C -0.501 175.698 176.094 0.175 0.000 1.025 91 V CA -0.389 61.949 62.300 0.063 0.000 0.859 91 V CB 1.162 32.993 31.823 0.013 0.000 0.988 91 V HN 0.715 nan 8.190 nan 0.000 0.431 92 F N 2.214 122.251 119.950 0.144 0.000 2.664 92 F HA 1.061 5.588 4.527 0.001 0.000 0.317 92 F C -0.032 175.832 175.800 0.107 0.000 1.108 92 F CA -1.108 56.971 58.000 0.133 0.000 0.957 92 F CB 1.694 40.793 39.000 0.166 0.000 1.365 92 F HN 0.802 nan 8.300 nan 0.000 0.475 93 G N -0.202 108.841 108.800 0.405 0.000 2.356 93 G HA2 0.522 4.483 3.960 0.001 0.000 0.294 93 G HA3 0.522 4.483 3.960 0.001 0.000 0.294 93 G C -3.672 170.886 174.900 -0.570 0.000 1.423 93 G CA -1.328 43.745 45.100 -0.045 0.000 0.806 93 G HN 0.483 nan 8.290 nan 0.000 0.527 94 P HA 0.217 nan 4.420 nan 0.000 0.267 94 P C -0.240 176.937 177.300 -0.205 0.000 1.205 94 P CA 0.051 62.774 63.100 -0.629 0.000 0.765 94 P CB 0.442 31.926 31.700 -0.360 0.000 0.828 95 K N 2.588 122.937 120.400 -0.084 0.000 2.491 95 K HA 0.157 4.478 4.320 0.001 0.000 0.279 95 K C 1.434 178.029 176.600 -0.008 0.000 1.026 95 K CA 1.123 57.403 56.287 -0.012 0.000 1.070 95 K CB -0.544 31.972 32.500 0.027 0.000 0.887 95 K HN 0.823 nan 8.250 nan 0.000 0.481 96 G N 2.881 111.681 108.800 -0.000 0.000 2.175 96 G HA2 -0.321 3.640 3.960 0.001 0.000 0.265 96 G HA3 -0.321 3.640 3.960 0.001 0.000 0.265 96 G C 0.318 175.220 174.900 0.003 0.000 0.979 96 G CA 0.614 45.717 45.100 0.006 0.000 0.663 96 G HN 0.770 nan 8.290 nan 0.000 0.533 97 E N -0.616 119.577 120.200 -0.010 0.000 2.660 97 E HA 0.331 4.682 4.350 0.001 0.000 0.216 97 E C 0.137 176.739 176.600 0.003 0.000 0.986 97 E CA 0.421 56.818 56.400 -0.005 0.000 1.037 97 E CB 1.008 30.700 29.700 -0.014 0.000 1.041 97 E HN 0.250 nan 8.360 nan 0.000 0.480 98 S N 0.054 115.762 115.700 0.012 0.000 2.756 98 S HA 0.495 4.965 4.470 0.001 0.000 0.303 98 S C 0.585 175.221 174.600 0.061 0.000 1.135 98 S CA -0.275 57.953 58.200 0.046 0.000 1.066 98 S CB 1.210 64.446 63.200 0.061 0.000 1.008 98 S HN 0.209 nan 8.310 nan 0.000 0.482 99 A N 4.645 127.508 122.820 0.071 0.000 1.930 99 A HA 0.058 4.379 4.320 0.001 0.000 0.217 99 A C 1.604 179.236 177.584 0.081 0.000 1.175 99 A CA 1.252 53.326 52.037 0.062 0.000 0.627 99 A CB -0.767 18.269 19.000 0.059 0.000 0.815 99 A HN 0.912 nan 8.150 nan 0.000 0.443 100 F N 0.812 120.733 119.950 -0.047 0.000 2.075 100 F HA -0.161 4.366 4.527 0.000 0.000 0.297 100 F C 2.256 178.019 175.800 -0.063 0.000 1.113 100 F CA 2.060 60.012 58.000 -0.079 0.000 1.218 100 F CB -0.462 38.479 39.000 -0.099 0.000 0.984 100 F HN 0.027 nan 8.300 nan 0.000 0.472 101 V N 0.696 120.609 119.914 -0.002 0.000 2.295 101 V HA -0.317 3.803 4.120 0.001 0.000 0.246 101 V C 2.769 178.798 176.094 -0.107 0.000 1.049 101 V CA 1.853 64.098 62.300 -0.092 0.000 1.024 101 V CB -1.694 30.153 31.823 0.040 0.000 0.648 101 V HN 0.504 nan 8.190 nan 0.000 0.447 102 A N 0.059 122.851 122.820 -0.047 0.000 1.883 102 A HA -0.279 4.041 4.320 0.001 0.000 0.217 102 A C 2.206 179.757 177.584 -0.054 0.000 1.186 102 A CA 2.191 54.209 52.037 -0.032 0.000 0.624 102 A CB -0.522 18.475 19.000 -0.005 0.000 0.822 102 A HN 0.572 nan 8.150 nan 0.000 0.444 103 E N -0.557 119.593 120.200 -0.083 0.000 2.208 103 E HA -0.070 4.280 4.350 0.001 0.000 0.193 103 E C 1.869 178.397 176.600 -0.120 0.000 0.988 103 E CA 1.600 57.956 56.400 -0.074 0.000 0.828 103 E CB -0.428 29.238 29.700 -0.055 0.000 0.763 103 E HN 0.516 nan 8.360 nan 0.000 0.478 104 T N 0.344 114.750 114.554 -0.247 0.000 2.777 104 T HA -0.105 4.245 4.350 0.001 0.000 0.266 104 T C 1.777 176.418 174.700 -0.098 0.000 1.040 104 T CA 1.565 63.513 62.100 -0.255 0.000 1.141 104 T CB -0.171 68.440 68.868 -0.429 0.000 0.868 104 T HN 0.207 nan 8.240 nan 0.000 0.444 105 M N 0.691 120.247 119.600 -0.073 0.000 2.117 105 M HA -0.063 4.417 4.480 0.001 0.000 0.262 105 M C 2.458 178.764 176.300 0.010 0.000 1.065 105 M CA 1.270 56.562 55.300 -0.014 0.000 1.114 105 M CB -0.282 32.316 32.600 -0.002 0.000 1.361 105 M HN 0.052 nan 8.290 nan 0.000 0.408 106 E N 0.534 120.737 120.200 0.006 0.000 2.072 106 E HA -0.115 4.236 4.350 0.001 0.000 0.191 106 E C 2.143 178.780 176.600 0.063 0.000 0.985 106 E CA 1.499 57.916 56.400 0.027 0.000 0.801 106 E CB -0.279 29.434 29.700 0.022 0.000 0.750 106 E HN 0.486 nan 8.360 nan 0.000 0.452 107 A N 1.203 124.071 122.820 0.080 0.000 1.933 107 A HA -0.073 4.248 4.320 0.001 0.000 0.218 107 A C 2.364 180.068 177.584 0.200 0.000 1.175 107 A CA 1.918 54.059 52.037 0.173 0.000 0.628 107 A CB -0.432 18.655 19.000 0.145 0.000 0.814 107 A HN 0.256 nan 8.150 nan 0.000 0.444 108 A N -0.276 122.612 122.820 0.112 0.000 1.968 108 A HA -0.081 4.240 4.320 0.001 0.000 0.217 108 A C 2.084 179.727 177.584 0.098 0.000 1.169 108 A CA 1.633 53.734 52.037 0.107 0.000 0.638 108 A CB -0.295 18.744 19.000 0.065 0.000 0.812 108 A HN 0.552 nan 8.150 nan 0.000 0.446 109 K N -0.504 119.939 120.400 0.071 0.000 2.031 109 K HA -0.107 4.213 4.320 0.001 0.000 0.205 109 K C 2.077 178.693 176.600 0.027 0.000 1.049 109 K CA 1.336 57.650 56.287 0.045 0.000 0.939 109 K CB -0.128 32.389 32.500 0.029 0.000 0.717 109 K HN 0.635 nan 8.250 nan 0.000 0.438 110 E N 0.540 120.753 120.200 0.022 0.000 2.118 110 E HA -0.200 4.150 4.350 0.001 0.000 0.195 110 E C 0.810 177.277 176.600 -0.221 0.000 0.992 110 E CA 1.342 57.686 56.400 -0.093 0.000 0.804 110 E CB 0.105 29.741 29.700 -0.108 0.000 0.741 110 E HN 0.417 nan 8.360 nan 0.000 0.458 111 H N -0.922 118.169 119.070 0.035 0.000 2.542 111 H HA 0.321 4.877 4.556 0.001 0.000 0.283 111 H C -0.365 174.985 175.328 0.037 0.000 1.059 111 H CA 0.451 56.521 56.048 0.036 0.000 1.162 111 H CB 0.788 30.578 29.762 0.048 0.000 1.539 111 H HN -0.039 nan 8.280 nan 0.000 0.543 112 S N 0.957 116.716 115.700 0.098 0.000 3.550 112 S HA -0.177 4.293 4.470 0.001 0.000 0.372 112 S C 0.105 174.761 174.600 0.093 0.000 0.966 112 S CA 0.093 58.338 58.200 0.076 0.000 1.229 112 S CB -1.706 61.525 63.200 0.052 0.000 0.917 112 S HN 0.380 nan 8.310 nan 0.000 0.496 113 L N 0.759 122.047 121.223 0.109 0.000 2.399 113 L HA 0.329 4.669 4.340 0.001 0.000 0.266 113 L C 1.024 177.945 176.870 0.084 0.000 1.114 113 L CA -0.465 54.439 54.840 0.106 0.000 0.804 113 L CB 0.629 42.760 42.059 0.120 0.000 1.146 113 L HN 0.121 nan 8.230 nan 0.000 0.451 114 T N 2.870 117.473 114.554 0.083 0.000 2.738 114 T HA 0.400 4.750 4.350 0.001 0.000 0.293 114 T C -0.090 174.645 174.700 0.058 0.000 0.913 114 T CA -0.315 61.828 62.100 0.073 0.000 1.103 114 T CB 0.299 69.213 68.868 0.077 0.000 0.880 114 T HN 0.444 nan 8.240 nan 0.000 0.526 115 V N 0.590 120.544 119.914 0.067 0.000 3.188 115 V HA 0.734 4.855 4.120 0.001 0.000 0.305 115 V C -1.485 174.684 176.094 0.124 0.000 1.232 115 V CA -1.260 61.082 62.300 0.070 0.000 1.043 115 V CB 2.715 34.571 31.823 0.055 0.000 1.068 115 V HN 0.500 nan 8.190 nan 0.000 0.439 116 D N 1.986 122.505 120.400 0.199 0.000 2.256 116 D HA 0.711 5.352 4.640 0.001 0.000 0.246 116 D C -0.758 175.670 176.300 0.213 0.000 1.042 116 D CA -0.054 54.079 54.000 0.221 0.000 0.841 116 D CB 2.372 43.362 40.800 0.316 0.000 1.223 116 D HN 0.629 nan 8.370 nan 0.000 0.470 117 L N 2.498 123.812 121.223 0.152 0.000 2.322 117 L HA 0.632 4.972 4.340 0.001 0.000 0.281 117 L C -0.137 176.808 176.870 0.125 0.000 1.014 117 L CA -0.769 54.153 54.840 0.137 0.000 0.815 117 L CB 1.108 43.224 42.059 0.095 0.000 1.247 117 L HN 0.214 nan 8.230 nan 0.000 0.421 118 L N 1.018 122.325 121.223 0.141 0.000 2.600 118 L HA 0.831 5.171 4.340 0.001 0.000 0.257 118 L C -1.400 175.536 176.870 0.110 0.000 1.048 118 L CA -0.848 54.058 54.840 0.110 0.000 0.869 118 L CB 2.417 44.541 42.059 0.108 0.000 1.482 118 L HN 0.699 nan 8.230 nan 0.000 0.408 119 E N -0.435 119.811 120.200 0.077 0.000 2.412 119 E HA 0.649 5.000 4.350 0.001 0.000 0.279 119 E C 0.081 176.707 176.600 0.043 0.000 0.984 119 E CA -0.563 55.882 56.400 0.074 0.000 0.788 119 E CB 1.832 31.575 29.700 0.071 0.000 1.277 119 E HN 1.165 nan 8.360 nan 0.000 0.455 120 G N 2.202 111.027 108.800 0.042 0.000 2.611 120 G HA2 -0.444 3.516 3.960 0.001 0.000 0.301 120 G HA3 -0.444 3.516 3.960 0.001 0.000 0.301 120 G C 0.578 175.462 174.900 -0.026 0.000 1.233 120 G CA 0.844 45.948 45.100 0.006 0.000 0.993 120 G HN 0.769 nan 8.290 nan 0.000 0.553 121 D N 1.032 121.412 120.400 -0.032 0.000 2.311 121 D HA -0.019 4.622 4.640 0.001 0.000 0.212 121 D C 2.430 178.705 176.300 -0.041 0.000 0.972 121 D CA 1.716 55.690 54.000 -0.044 0.000 0.887 121 D CB -0.237 40.538 40.800 -0.042 0.000 0.915 121 D HN 0.670 nan 8.370 nan 0.000 0.497 122 E N -0.417 119.766 120.200 -0.029 0.000 2.153 122 E HA -0.135 4.216 4.350 0.001 0.000 0.194 122 E C 2.268 178.842 176.600 -0.044 0.000 0.988 122 E CA 0.569 56.943 56.400 -0.044 0.000 0.811 122 E CB 0.064 29.750 29.700 -0.024 0.000 0.746 122 E HN 0.435 nan 8.360 nan 0.000 0.466 123 I N 1.644 122.228 120.570 0.023 0.000 2.202 123 I HA -0.279 3.892 4.170 0.001 0.000 0.242 123 I C 1.934 178.121 176.117 0.117 0.000 1.091 123 I CA 1.258 62.641 61.300 0.139 0.000 1.368 123 I CB -0.420 37.630 38.000 0.083 0.000 1.058 123 I HN 0.109 nan 8.210 nan 0.000 0.410 124 N N 0.711 119.419 118.700 0.014 0.000 2.223 124 N HA -0.181 4.560 4.740 0.001 0.000 0.185 124 N C 1.745 177.241 175.510 -0.023 0.000 1.016 124 N CA 0.961 54.011 53.050 0.001 0.000 0.863 124 N CB -0.024 38.434 38.487 -0.047 0.000 0.983 124 N HN 0.384 nan 8.380 nan 0.000 0.429 125 K N 0.930 121.290 120.400 -0.067 0.000 2.062 125 K HA -0.066 4.254 4.320 0.001 0.000 0.205 125 K C 2.163 178.648 176.600 -0.192 0.000 1.051 125 K CA 0.595 56.817 56.287 -0.108 0.000 0.941 125 K CB -0.071 32.364 32.500 -0.108 0.000 0.719 125 K HN 0.097 nan 8.250 nan 0.000 0.440 126 R N 0.019 120.331 120.500 -0.315 0.000 2.081 126 R HA -0.102 4.238 4.340 0.001 0.000 0.235 126 R C 0.038 175.896 176.300 -0.736 0.000 1.131 126 R CA 1.047 56.743 56.100 -0.672 0.000 0.960 126 R CB 0.254 29.844 30.300 -1.183 0.000 0.856 126 R HN 0.154 nan 8.270 nan 0.000 0.436 127 W N 1.462 122.690 121.300 -0.121 0.000 2.443 127 W HA 0.361 5.021 4.660 0.001 0.000 0.303 127 W C -2.585 173.912 176.519 -0.038 0.000 0.991 127 W CA -2.744 54.545 57.345 -0.093 0.000 1.522 127 W CB 1.039 30.400 29.460 -0.164 0.000 1.315 127 W HN -0.060 nan 8.180 nan 0.000 0.419 128 P HA 0.144 nan 4.420 nan 0.000 0.268 128 P C 0.963 178.254 177.300 -0.015 0.000 1.204 128 P CA 1.591 64.700 63.100 0.014 0.000 0.768 128 P CB 0.919 32.595 31.700 -0.040 0.000 0.842 129 G N 2.392 111.173 108.800 -0.032 0.000 2.284 129 G HA2 -0.153 3.807 3.960 0.001 0.000 0.201 129 G HA3 -0.153 3.807 3.960 0.001 0.000 0.201 129 G C -0.028 174.983 174.900 0.184 0.000 0.998 129 G CA -0.484 44.552 45.100 -0.107 0.000 0.651 129 G HN 0.454 nan 8.290 nan 0.000 0.489 130 I N 2.540 123.226 120.570 0.192 0.000 2.377 130 I HA 0.535 4.706 4.170 0.001 0.000 0.293 130 I C 0.120 176.249 176.117 0.019 0.000 0.987 130 I CA -0.207 61.185 61.300 0.154 0.000 1.185 130 I CB 2.039 40.145 38.000 0.176 0.000 1.341 130 I HN 0.208 nan 8.210 nan 0.000 0.455 131 T N 3.614 118.139 114.554 -0.049 0.000 3.009 131 T HA 0.572 4.922 4.350 0.001 0.000 0.346 131 T C -0.493 174.081 174.700 -0.211 0.000 1.092 131 T CA -0.689 61.331 62.100 -0.133 0.000 1.080 131 T CB 0.549 69.326 68.868 -0.152 0.000 1.037 131 T HN 0.354 nan 8.240 nan 0.000 0.487 132 V N 0.478 120.220 119.914 -0.286 0.000 2.881 132 V HA 0.860 4.980 4.120 0.001 0.000 0.316 132 V C -2.825 172.997 176.094 -0.453 0.000 1.070 132 V CA -3.024 58.990 62.300 -0.476 0.000 0.976 132 V CB 1.068 32.444 31.823 -0.746 0.000 1.038 132 V HN 0.479 nan 8.190 nan 0.000 0.446 133 P HA 0.222 nan 4.420 nan 0.000 0.270 133 P C 0.614 177.823 177.300 -0.151 0.000 1.223 133 P CA -0.136 62.771 63.100 -0.322 0.000 0.785 133 P CB 0.469 32.007 31.700 -0.271 0.000 0.923 134 E N 0.966 121.133 120.200 -0.055 0.000 2.265 134 E HA -0.202 4.148 4.350 0.001 0.000 0.196 134 E C 0.952 177.594 176.600 0.070 0.000 0.996 134 E CA 1.298 57.697 56.400 -0.003 0.000 0.832 134 E CB -0.476 29.219 29.700 -0.008 0.000 0.756 134 E HN 0.601 nan 8.360 nan 0.000 0.491 135 N N -0.601 118.183 118.700 0.139 0.000 2.449 135 N HA -0.086 4.654 4.740 0.001 0.000 0.191 135 N C -0.250 175.424 175.510 0.273 0.000 1.161 135 N CA 0.039 53.196 53.050 0.179 0.000 0.863 135 N CB 0.055 38.640 38.487 0.163 0.000 0.980 135 N HN -0.058 nan 8.380 nan 0.000 0.458 136 Y N 1.406 121.709 120.300 0.005 0.000 2.320 136 Y HA 0.324 4.874 4.550 0.001 0.000 0.324 136 Y C 0.328 176.241 175.900 0.021 0.000 1.190 136 Y CA -1.478 56.630 58.100 0.014 0.000 1.215 136 Y CB 0.728 39.149 38.460 -0.066 0.000 1.221 136 Y HN 0.218 nan 8.280 nan 0.000 0.486 137 N N 0.892 119.689 118.700 0.162 0.000 2.577 137 N HA 0.863 5.603 4.740 0.001 0.000 0.285 137 N C -1.674 173.954 175.510 0.197 0.000 1.309 137 N CA -0.926 52.209 53.050 0.142 0.000 0.798 137 N CB 1.882 40.426 38.487 0.095 0.000 1.463 137 N HN 0.626 nan 8.380 nan 0.000 0.518 138 A N -0.687 122.250 122.820 0.194 0.000 2.610 138 A HA 0.713 5.034 4.320 0.001 0.000 0.291 138 A C -1.701 176.009 177.584 0.209 0.000 1.086 138 A CA -0.787 51.401 52.037 0.252 0.000 0.677 138 A CB 1.055 20.255 19.000 0.333 0.000 1.278 138 A HN 0.820 nan 8.150 nan 0.000 0.414 139 I N 0.416 121.108 120.570 0.203 0.000 2.533 139 I HA 0.736 4.906 4.170 0.001 0.000 0.290 139 I C -1.940 174.323 176.117 0.243 0.000 1.056 139 I CA -0.833 60.574 61.300 0.178 0.000 1.057 139 I CB 1.353 39.401 38.000 0.080 0.000 1.240 139 I HN 0.664 nan 8.210 nan 0.000 0.423 140 F N 7.247 127.272 119.950 0.125 0.000 2.458 140 F HA 0.497 5.025 4.527 0.001 0.000 0.336 140 F C -0.498 175.362 175.800 0.099 0.000 1.114 140 F CA -0.495 57.582 58.000 0.127 0.000 0.987 140 F CB 1.460 40.635 39.000 0.293 0.000 1.130 140 F HN 0.516 nan 8.300 nan 0.000 0.458 141 E N 8.378 128.137 120.200 -0.736 0.000 2.101 141 E HA 0.330 4.680 4.350 0.001 0.000 0.260 141 E C -2.069 173.982 176.600 -0.915 0.000 0.897 141 E CA -2.337 53.715 56.400 -0.580 0.000 0.744 141 E CB 1.288 30.794 29.700 -0.324 0.000 1.140 141 E HN 0.375 nan 8.360 nan 0.000 0.419 142 P HA -0.102 nan 4.420 nan 0.000 0.223 142 P C 0.040 177.295 177.300 -0.075 0.000 1.151 142 P CA 1.038 63.919 63.100 -0.366 0.000 0.787 142 P CB 0.229 31.948 31.700 0.032 0.000 0.788 143 N N -1.048 117.638 118.700 -0.022 0.000 2.336 143 N HA 0.063 4.804 4.740 0.001 0.000 0.189 143 N C 0.547 176.171 175.510 0.190 0.000 1.113 143 N CA -0.176 52.970 53.050 0.161 0.000 0.858 143 N CB 0.141 38.768 38.487 0.233 0.000 0.970 143 N HN 0.031 nan 8.380 nan 0.000 0.471 144 S N -0.701 114.946 115.700 -0.088 0.000 2.661 144 S HA 0.740 5.210 4.470 0.001 0.000 0.265 144 S C 0.757 175.406 174.600 0.081 0.000 1.225 144 S CA -0.240 57.823 58.200 -0.229 0.000 0.986 144 S CB 1.356 64.313 63.200 -0.405 0.000 1.008 144 S HN 0.412 nan 8.310 nan 0.000 0.565 145 G N -0.941 107.927 108.800 0.115 0.000 2.435 145 G HA2 0.433 4.393 3.960 0.001 0.000 0.228 145 G HA3 0.433 4.393 3.960 0.001 0.000 0.228 145 G C -1.949 172.949 174.900 -0.003 0.000 1.198 145 G CA -0.425 44.685 45.100 0.017 0.000 0.948 145 G HN 0.684 nan 8.290 nan 0.000 0.487 146 V N 0.793 120.591 119.914 -0.194 0.000 2.656 146 V HA 0.664 4.784 4.120 0.001 0.000 0.307 146 V C -0.378 175.480 176.094 -0.395 0.000 1.051 146 V CA -0.512 61.677 62.300 -0.185 0.000 0.893 146 V CB 1.454 33.224 31.823 -0.088 0.000 0.999 146 V HN 0.605 nan 8.190 nan 0.000 0.426 147 L N 4.000 124.990 121.223 -0.388 0.000 2.317 147 L HA 0.578 4.919 4.340 0.001 0.000 0.281 147 L C -0.986 175.439 176.870 -0.743 0.000 1.024 147 L CA -0.372 54.176 54.840 -0.487 0.000 0.810 147 L CB 1.651 43.445 42.059 -0.442 0.000 1.240 147 L HN 0.488 nan 8.230 nan 0.000 0.427 148 F N 1.123 120.895 119.950 -0.298 0.000 2.406 148 F HA 0.114 4.642 4.527 0.001 0.000 0.358 148 F C 1.620 177.213 175.800 -0.346 0.000 1.161 148 F CA -0.368 57.445 58.000 -0.312 0.000 1.185 148 F CB 0.722 39.557 39.000 -0.274 0.000 1.421 148 F HN 0.604 nan 8.300 nan 0.000 0.576 149 S N 0.622 116.050 115.700 -0.453 0.000 2.370 149 S HA -0.238 4.232 4.470 0.001 0.000 0.226 149 S C 1.636 176.052 174.600 -0.306 0.000 1.033 149 S CA 1.504 59.278 58.200 -0.710 0.000 1.011 149 S CB -0.334 61.996 63.200 -1.450 0.000 0.852 149 S HN 0.671 nan 8.310 nan 0.000 0.457 150 E N 1.588 121.668 120.200 -0.200 0.000 2.106 150 E HA -0.080 4.270 4.350 0.001 0.000 0.192 150 E C 1.905 178.413 176.600 -0.153 0.000 0.984 150 E CA 1.018 57.348 56.400 -0.116 0.000 0.806 150 E CB -0.252 29.413 29.700 -0.058 0.000 0.750 150 E HN 0.484 nan 8.360 nan 0.000 0.458 151 N N 0.478 119.087 118.700 -0.152 0.000 2.188 151 N HA -0.117 4.623 4.740 0.001 0.000 0.184 151 N C 1.757 177.137 175.510 -0.217 0.000 1.018 151 N CA 0.850 53.763 53.050 -0.229 0.000 0.858 151 N CB -0.537 37.876 38.487 -0.124 0.000 0.989 151 N HN 0.195 nan 8.380 nan 0.000 0.426 152 C N 0.729 119.953 119.300 -0.127 0.000 2.432 152 C HA 0.013 4.473 4.460 0.001 0.000 0.277 152 C C 2.717 177.656 174.990 -0.085 0.000 1.249 152 C CA 0.149 59.101 59.018 -0.110 0.000 1.725 152 C CB -1.036 26.752 27.740 0.080 0.000 2.028 152 C HN 0.404 nan 8.230 nan 0.000 0.477 153 I N 0.296 120.873 120.570 0.011 0.000 2.252 153 I HA -0.198 3.972 4.170 0.001 0.000 0.245 153 I C 2.862 178.955 176.117 -0.041 0.000 1.102 153 I CA 1.427 62.738 61.300 0.017 0.000 1.385 153 I CB -0.588 37.334 38.000 -0.130 0.000 1.064 153 I HN 0.328 nan 8.210 nan 0.000 0.414 154 R N 1.140 121.553 120.500 -0.145 0.000 2.091 154 R HA -0.196 4.145 4.340 0.001 0.000 0.238 154 R C 2.383 178.600 176.300 -0.137 0.000 1.136 154 R CA 1.706 57.694 56.100 -0.187 0.000 0.959 154 R CB -0.248 29.820 30.300 -0.386 0.000 0.856 154 R HN 0.364 nan 8.270 nan 0.000 0.437 155 A N -0.010 122.700 122.820 -0.183 0.000 1.877 155 A HA -0.180 4.140 4.320 0.001 0.000 0.216 155 A C 1.921 179.511 177.584 0.010 0.000 1.186 155 A CA 1.213 53.223 52.037 -0.044 0.000 0.620 155 A CB -0.821 18.108 19.000 -0.118 0.000 0.822 155 A HN 0.435 nan 8.150 nan 0.000 0.443 156 Y N -0.210 120.047 120.300 -0.072 0.000 2.224 156 Y HA -0.164 4.387 4.550 0.001 0.000 0.289 156 Y C 2.554 178.473 175.900 0.031 0.000 1.146 156 Y CA 1.374 59.415 58.100 -0.097 0.000 1.182 156 Y CB -0.588 37.817 38.460 -0.092 0.000 0.983 156 Y HN 0.367 nan 8.280 nan 0.000 0.524 157 R N 0.539 121.146 120.500 0.179 0.000 2.073 157 R HA -0.173 4.168 4.340 0.001 0.000 0.234 157 R C 1.994 178.369 176.300 0.124 0.000 1.134 157 R CA 1.876 58.046 56.100 0.118 0.000 0.952 157 R CB -0.167 30.169 30.300 0.060 0.000 0.850 157 R HN 0.381 nan 8.270 nan 0.000 0.433 158 E N 0.319 120.595 120.200 0.127 0.000 2.077 158 E HA -0.195 4.156 4.350 0.001 0.000 0.193 158 E C 2.076 178.773 176.600 0.163 0.000 0.989 158 E CA 1.429 57.915 56.400 0.143 0.000 0.800 158 E CB -0.067 29.741 29.700 0.180 0.000 0.746 158 E HN 0.351 nan 8.360 nan 0.000 0.452 159 L N 0.413 121.760 121.223 0.205 0.000 2.056 159 L HA -0.141 4.200 4.340 0.001 0.000 0.207 159 L C 2.550 179.571 176.870 0.252 0.000 1.078 159 L CA 0.949 55.945 54.840 0.260 0.000 0.749 159 L CB -0.413 41.873 42.059 0.379 0.000 0.901 159 L HN 0.137 nan 8.230 nan 0.000 0.433 160 A N -0.047 122.929 122.820 0.261 0.000 1.873 160 A HA -0.209 4.112 4.320 0.001 0.000 0.215 160 A C 2.193 179.837 177.584 0.100 0.000 1.186 160 A CA 1.583 53.719 52.037 0.166 0.000 0.616 160 A CB -0.449 18.636 19.000 0.141 0.000 0.823 160 A HN 0.424 nan 8.150 nan 0.000 0.442 161 E N -0.295 119.963 120.200 0.097 0.000 2.110 161 E HA -0.119 4.231 4.350 0.001 0.000 0.193 161 E C 2.226 178.870 176.600 0.074 0.000 0.988 161 E CA 0.850 57.293 56.400 0.072 0.000 0.804 161 E CB -0.273 29.467 29.700 0.067 0.000 0.745 161 E HN 0.621 nan 8.360 nan 0.000 0.458 162 A N 1.244 124.117 122.820 0.089 0.000 2.019 162 A HA -0.139 4.182 4.320 0.001 0.000 0.219 162 A C 1.869 179.492 177.584 0.065 0.000 1.164 162 A CA 1.006 53.090 52.037 0.078 0.000 0.644 162 A CB -0.207 18.848 19.000 0.092 0.000 0.805 162 A HN 0.062 nan 8.150 nan 0.000 0.449 163 R N -1.564 118.975 120.500 0.065 0.000 2.388 163 R HA 0.260 4.601 4.340 0.001 0.000 0.247 163 R C 1.124 177.447 176.300 0.038 0.000 0.931 163 R CA 0.521 56.647 56.100 0.043 0.000 1.082 163 R CB 0.087 30.403 30.300 0.027 0.000 1.135 163 R HN 0.641 nan 8.270 nan 0.000 0.525 164 G N 0.204 109.033 108.800 0.049 0.000 2.218 164 G HA2 -0.266 3.694 3.960 0.001 0.000 0.216 164 G HA3 -0.266 3.694 3.960 0.001 0.000 0.216 164 G C 0.291 175.233 174.900 0.071 0.000 0.994 164 G CA -0.199 44.934 45.100 0.056 0.000 0.637 164 G HN 0.461 nan 8.290 nan 0.000 0.505 165 A N 0.765 123.617 122.820 0.053 0.000 2.498 165 A HA 0.538 4.859 4.320 0.001 0.000 0.239 165 A C 0.455 178.059 177.584 0.032 0.000 1.068 165 A CA 0.554 52.613 52.037 0.037 0.000 0.766 165 A CB 0.347 19.355 19.000 0.013 0.000 1.003 165 A HN 0.208 nan 8.150 nan 0.000 0.497 166 K N 1.710 122.111 120.400 0.001 0.000 2.206 166 K HA 0.522 4.843 4.320 0.001 0.000 0.264 166 K C -1.173 175.353 176.600 -0.123 0.000 0.967 166 K CA -0.477 55.796 56.287 -0.022 0.000 0.844 166 K CB 1.820 34.344 32.500 0.040 0.000 1.099 166 K HN 0.365 nan 8.250 nan 0.000 0.441 167 V N 3.931 123.793 119.914 -0.086 0.000 2.409 167 V HA 0.298 4.418 4.120 0.001 0.000 0.291 167 V C -0.619 175.406 176.094 -0.116 0.000 1.020 167 V CA -1.033 61.201 62.300 -0.110 0.000 0.848 167 V CB 1.591 33.378 31.823 -0.060 0.000 0.990 167 V HN 0.502 nan 8.190 nan 0.000 0.430 168 L N 6.392 127.513 121.223 -0.170 0.000 2.277 168 L HA 0.631 4.971 4.340 0.001 0.000 0.284 168 L C 0.620 177.401 176.870 -0.149 0.000 1.028 168 L CA 0.386 55.133 54.840 -0.156 0.000 0.835 168 L CB 1.315 43.228 42.059 -0.243 0.000 1.215 168 L HN 0.902 nan 8.230 nan 0.000 0.425 169 T N 0.081 114.561 114.554 -0.123 0.000 2.881 169 T HA 0.329 4.680 4.350 0.001 0.000 0.278 169 T C 0.416 175.006 174.700 -0.182 0.000 0.982 169 T CA -0.302 61.668 62.100 -0.217 0.000 0.989 169 T CB 0.506 69.205 68.868 -0.282 0.000 1.058 169 T HN 0.631 nan 8.240 nan 0.000 0.529 170 H N -1.338 117.645 119.070 -0.146 0.000 2.690 170 H HA -0.125 4.431 4.556 0.001 0.000 0.309 170 H C -0.446 174.753 175.328 -0.215 0.000 1.138 170 H CA 1.170 57.099 56.048 -0.199 0.000 1.142 170 H CB -2.416 27.286 29.762 -0.100 0.000 1.410 170 H HN 0.722 nan 8.280 nan 0.000 0.409 171 T N 0.938 115.377 114.554 -0.191 0.000 2.892 171 T HA 0.312 4.662 4.350 0.001 0.000 0.311 171 T C 0.560 175.115 174.700 -0.243 0.000 1.033 171 T CA -0.725 61.274 62.100 -0.168 0.000 0.991 171 T CB 1.753 70.547 68.868 -0.125 0.000 0.981 171 T HN 0.277 nan 8.240 nan 0.000 0.457 172 R N 3.363 123.713 120.500 -0.249 0.000 2.202 172 R HA 0.477 4.817 4.340 0.001 0.000 0.334 172 R C -0.507 175.667 176.300 -0.209 0.000 1.036 172 R CA -0.406 55.526 56.100 -0.280 0.000 0.878 172 R CB 0.370 30.492 30.300 -0.297 0.000 1.067 172 R HN 0.391 nan 8.270 nan 0.000 0.457 173 V N 5.549 125.333 119.914 -0.216 0.000 2.521 173 V HA 0.010 4.131 4.120 0.001 0.000 0.286 173 V C 0.787 176.715 176.094 -0.277 0.000 1.034 173 V CA 0.459 62.604 62.300 -0.257 0.000 1.045 173 V CB 1.301 32.946 31.823 -0.297 0.000 0.974 173 V HN 0.932 nan 8.190 nan 0.000 0.480 174 E N 2.196 122.231 120.200 -0.275 0.000 2.340 174 E HA 0.156 4.506 4.350 0.001 0.000 0.198 174 E C -0.094 176.363 176.600 -0.239 0.000 0.961 174 E CA 0.134 56.417 56.400 -0.196 0.000 0.905 174 E CB 0.645 30.273 29.700 -0.120 0.000 0.884 174 E HN 0.718 nan 8.360 nan 0.000 0.491 175 D N -1.144 119.012 120.400 -0.407 0.000 2.623 175 D HA 0.307 4.947 4.640 0.001 0.000 0.241 175 D C -1.699 174.283 176.300 -0.529 0.000 1.241 175 D CA -0.586 53.215 54.000 -0.332 0.000 0.788 175 D CB 1.337 42.075 40.800 -0.103 0.000 1.413 175 D HN -0.205 nan 8.370 nan 0.000 0.429 176 F N 0.503 120.457 119.950 0.005 0.000 2.561 176 F HA 0.436 4.964 4.527 0.001 0.000 0.321 176 F C 0.041 175.826 175.800 -0.025 0.000 1.065 176 F CA -0.847 57.147 58.000 -0.009 0.000 0.934 176 F CB 1.829 40.822 39.000 -0.013 0.000 1.215 176 F HN -0.039 nan 8.300 nan 0.000 0.471 177 D N 2.492 122.980 120.400 0.147 0.000 2.421 177 D HA 0.340 4.980 4.640 0.001 0.000 0.254 177 D C -1.293 175.003 176.300 -0.007 0.000 1.238 177 D CA -0.220 53.810 54.000 0.051 0.000 0.919 177 D CB 0.823 41.642 40.800 0.031 0.000 1.152 177 D HN 0.209 nan 8.370 nan 0.000 0.552 178 I N 2.578 123.083 120.570 -0.108 0.000 2.359 178 I HA 0.372 4.542 4.170 0.001 0.000 0.294 178 I C 0.815 176.812 176.117 -0.201 0.000 0.987 178 I CA -0.674 60.473 61.300 -0.255 0.000 1.225 178 I CB 0.904 38.489 38.000 -0.692 0.000 1.366 178 I HN 0.346 nan 8.210 nan 0.000 0.466 179 S N 6.951 122.580 115.700 -0.118 0.000 2.671 179 S HA 0.637 5.108 4.470 0.001 0.000 0.299 179 S C -2.007 172.585 174.600 -0.013 0.000 1.116 179 S CA -1.198 56.977 58.200 -0.041 0.000 0.912 179 S CB 2.187 65.382 63.200 -0.008 0.000 1.130 179 S HN 0.463 nan 8.310 nan 0.000 0.501 180 P HA -0.069 nan 4.420 nan 0.000 0.219 180 P C 0.252 177.571 177.300 0.030 0.000 1.146 180 P CA 1.491 64.616 63.100 0.042 0.000 0.808 180 P CB -0.160 31.564 31.700 0.039 0.000 0.779 181 D N -1.363 119.051 120.400 0.024 0.000 2.513 181 D HA 0.085 4.725 4.640 0.001 0.000 0.222 181 D C 0.107 176.434 176.300 0.045 0.000 1.210 181 D CA -0.188 53.831 54.000 0.030 0.000 0.825 181 D CB 0.308 41.123 40.800 0.025 0.000 1.037 181 D HN 0.190 nan 8.370 nan 0.000 0.506 182 S N -0.749 114.973 115.700 0.038 0.000 2.595 182 S HA 0.576 5.047 4.470 0.001 0.000 0.270 182 S C -0.904 173.712 174.600 0.027 0.000 1.145 182 S CA -0.524 57.714 58.200 0.064 0.000 0.825 182 S CB 1.733 64.991 63.200 0.096 0.000 1.107 182 S HN 0.442 nan 8.310 nan 0.000 0.461 183 V N -1.314 118.627 119.914 0.044 0.000 3.001 183 V HA 0.954 5.075 4.120 0.001 0.000 0.314 183 V C -0.881 175.253 176.094 0.067 0.000 1.099 183 V CA -0.758 61.558 62.300 0.027 0.000 0.989 183 V CB 1.661 33.494 31.823 0.017 0.000 1.040 183 V HN 1.312 nan 8.190 nan 0.000 0.434 184 K N 2.867 123.314 120.400 0.078 0.000 2.523 184 K HA 0.737 5.057 4.320 0.001 0.000 0.257 184 K C -1.515 175.139 176.600 0.089 0.000 0.932 184 K CA -0.783 55.556 56.287 0.087 0.000 0.812 184 K CB 2.434 34.969 32.500 0.059 0.000 1.326 184 K HN 1.052 nan 8.250 nan 0.000 0.433 185 I N -0.684 119.932 120.570 0.077 0.000 2.785 185 I HA 0.579 4.750 4.170 0.001 0.000 0.302 185 I C -0.787 175.325 176.117 -0.008 0.000 1.069 185 I CA -0.784 60.510 61.300 -0.010 0.000 1.045 185 I CB 2.226 40.213 38.000 -0.022 0.000 1.236 185 I HN 0.399 nan 8.210 nan 0.000 0.429 186 E N 3.119 123.268 120.200 -0.085 0.000 2.183 186 E HA 0.557 4.908 4.350 0.001 0.000 0.271 186 E C -0.836 175.732 176.600 -0.054 0.000 0.919 186 E CA -0.274 56.087 56.400 -0.065 0.000 0.781 186 E CB 2.437 32.089 29.700 -0.080 0.000 1.140 186 E HN 0.870 nan 8.360 nan 0.000 0.402 187 T N -2.169 112.375 114.554 -0.017 0.000 2.868 187 T HA 0.570 4.921 4.350 0.001 0.000 0.306 187 T C 0.968 175.663 174.700 -0.008 0.000 1.224 187 T CA -0.175 61.926 62.100 0.003 0.000 1.012 187 T CB 1.587 70.513 68.868 0.097 0.000 1.221 187 T HN 0.262 nan 8.240 nan 0.000 0.499 188 A N 2.033 124.846 122.820 -0.011 0.000 1.870 188 A HA -0.215 4.106 4.320 0.001 0.000 0.219 188 A C 1.863 179.443 177.584 -0.007 0.000 1.286 188 A CA 2.383 54.411 52.037 -0.013 0.000 0.682 188 A CB -1.712 17.280 19.000 -0.013 0.000 0.844 188 A HN 0.957 nan 8.150 nan 0.000 0.460 189 N N -0.252 118.460 118.700 0.020 0.000 2.571 189 N HA 0.294 5.034 4.740 0.001 0.000 0.189 189 N C 0.505 176.006 175.510 -0.014 0.000 1.154 189 N CA 0.241 53.305 53.050 0.023 0.000 0.907 189 N CB 0.033 38.557 38.487 0.063 0.000 0.977 189 N HN 0.715 nan 8.380 nan 0.000 0.449 190 G N -0.744 108.015 108.800 -0.068 0.000 2.350 190 G HA2 0.062 4.022 3.960 0.001 0.000 0.304 190 G HA3 0.062 4.022 3.960 0.001 0.000 0.304 190 G C -1.514 173.124 174.900 -0.436 0.000 1.421 190 G CA -0.817 44.129 45.100 -0.256 0.000 0.934 190 G HN -0.011 nan 8.290 nan 0.000 0.632 191 S N -0.634 114.758 115.700 -0.514 0.000 2.565 191 S HA 0.847 5.317 4.470 0.001 0.000 0.290 191 S C -1.283 172.925 174.600 -0.654 0.000 1.150 191 S CA -0.337 57.622 58.200 -0.401 0.000 1.058 191 S CB 1.143 64.237 63.200 -0.178 0.000 1.032 191 S HN 0.483 nan 8.310 nan 0.000 0.510 192 Y N 0.411 120.735 120.300 0.039 0.000 2.477 192 Y HA 0.581 5.132 4.550 0.001 0.000 0.347 192 Y C 0.600 176.549 175.900 0.080 0.000 0.981 192 Y CA -0.882 57.273 58.100 0.091 0.000 1.033 192 Y CB 2.008 40.511 38.460 0.072 0.000 1.245 192 Y HN 0.704 nan 8.280 nan 0.000 0.455 193 T N -0.554 114.154 114.554 0.258 0.000 2.916 193 T HA 1.007 5.358 4.350 0.001 0.000 0.292 193 T C -0.662 174.025 174.700 -0.021 0.000 1.055 193 T CA -0.561 61.639 62.100 0.166 0.000 1.009 193 T CB 2.126 71.145 68.868 0.251 0.000 1.118 193 T HN 1.104 nan 8.240 nan 0.000 0.497 194 A N 0.752 123.524 122.820 -0.080 0.000 2.536 194 A HA 0.663 4.983 4.320 0.001 0.000 0.293 194 A C -0.180 177.399 177.584 -0.009 0.000 1.119 194 A CA -0.628 51.246 52.037 -0.272 0.000 0.654 194 A CB 0.540 19.481 19.000 -0.098 0.000 1.291 194 A HN 0.706 nan 8.150 nan 0.000 0.439 195 D N 0.210 120.622 120.400 0.020 0.000 2.240 195 D HA 0.119 4.760 4.640 0.001 0.000 0.206 195 D C -0.043 176.280 176.300 0.039 0.000 0.963 195 D CA 1.223 55.273 54.000 0.083 0.000 0.863 195 D CB 0.295 41.153 40.800 0.097 0.000 0.973 195 D HN 0.327 nan 8.370 nan 0.000 0.501 196 K N 0.349 120.759 120.400 0.017 0.000 2.477 196 K HA 0.499 4.820 4.320 0.001 0.000 0.255 196 K C -1.059 175.541 176.600 -0.000 0.000 0.952 196 K CA -0.931 55.362 56.287 0.009 0.000 0.826 196 K CB 2.933 35.438 32.500 0.009 0.000 1.331 196 K HN -0.085 nan 8.250 nan 0.000 0.437 197 L N 2.052 123.274 121.223 -0.002 0.000 2.385 197 L HA 0.582 4.922 4.340 0.001 0.000 0.273 197 L C -1.329 175.537 176.870 -0.007 0.000 0.990 197 L CA -0.480 54.360 54.840 -0.001 0.000 0.821 197 L CB 1.406 43.466 42.059 0.002 0.000 1.279 197 L HN 0.602 nan 8.230 nan 0.000 0.412 198 I N 5.323 125.890 120.570 -0.006 0.000 2.406 198 I HA 0.488 4.658 4.170 0.001 0.000 0.290 198 I C -0.922 175.200 176.117 0.008 0.000 0.999 198 I CA -0.897 60.401 61.300 -0.004 0.000 1.124 198 I CB 2.018 40.010 38.000 -0.014 0.000 1.289 198 I HN 0.278 nan 8.210 nan 0.000 0.441 199 V N 5.025 124.943 119.914 0.007 0.000 2.378 199 V HA 0.396 4.517 4.120 0.001 0.000 0.288 199 V C -0.067 176.063 176.094 0.060 0.000 1.016 199 V CA -0.393 61.921 62.300 0.024 0.000 0.840 199 V CB 1.395 33.186 31.823 -0.053 0.000 0.994 199 V HN 0.863 nan 8.190 nan 0.000 0.431 200 S N 3.705 119.459 115.700 0.090 0.000 2.486 200 S HA 0.414 4.884 4.470 0.001 0.000 0.144 200 S C -0.009 174.688 174.600 0.162 0.000 1.542 200 S CA -0.590 57.684 58.200 0.123 0.000 1.262 200 S CB 0.338 63.586 63.200 0.080 0.000 1.462 200 S HN 0.575 nan 8.310 nan 0.000 0.381 201 M N 2.052 121.773 119.600 0.201 0.000 2.505 201 M HA 0.284 4.764 4.480 0.001 0.000 0.230 201 M C 1.569 178.106 176.300 0.395 0.000 1.153 201 M CA 0.481 55.941 55.300 0.267 0.000 0.997 201 M CB -0.415 32.348 32.600 0.273 0.000 1.606 201 M HN 0.906 nan 8.290 nan 0.000 0.481 202 G N 1.571 110.570 108.800 0.331 0.000 2.611 202 G HA2 -0.416 3.545 3.960 0.001 0.000 0.301 202 G HA3 -0.416 3.545 3.960 0.001 0.000 0.301 202 G C 0.878 175.958 174.900 0.299 0.000 1.233 202 G CA 0.509 45.817 45.100 0.347 0.000 0.993 202 G HN 0.488 nan 8.290 nan 0.000 0.553 203 A N -1.298 121.666 122.820 0.239 0.000 2.024 203 A HA 0.002 4.323 4.320 0.001 0.000 0.220 203 A C 2.097 179.651 177.584 -0.050 0.000 1.164 203 A CA 2.173 54.193 52.037 -0.029 0.000 0.643 203 A CB -0.532 18.265 19.000 -0.338 0.000 0.806 203 A HN 0.730 nan 8.150 nan 0.000 0.451 204 W N 0.124 121.496 121.300 0.120 0.000 2.825 204 W HA -0.028 4.633 4.660 0.001 0.000 0.243 204 W C 1.451 178.028 176.519 0.096 0.000 1.293 204 W CA 0.597 58.004 57.345 0.104 0.000 1.403 204 W CB -0.690 28.838 29.460 0.112 0.000 1.134 204 W HN 0.588 nan 8.180 nan 0.000 0.666 205 N N 0.493 119.356 118.700 0.273 0.000 2.289 205 N HA -0.170 4.571 4.740 0.001 0.000 0.184 205 N C 1.987 177.569 175.510 0.120 0.000 1.016 205 N CA 1.824 54.982 53.050 0.180 0.000 0.872 205 N CB -0.165 38.402 38.487 0.134 0.000 0.973 205 N HN -0.060 nan 8.380 nan 0.000 0.433 206 S N 0.359 116.109 115.700 0.083 0.000 2.474 206 S HA -0.019 4.451 4.470 0.001 0.000 0.235 206 S C 1.432 176.061 174.600 0.049 0.000 0.997 206 S CA 0.762 58.984 58.200 0.037 0.000 0.949 206 S CB 0.064 63.254 63.200 -0.015 0.000 0.766 206 S HN 0.279 nan 8.310 nan 0.000 0.517 207 K N -0.455 120.001 120.400 0.094 0.000 2.399 207 K HA 0.342 4.663 4.320 0.001 0.000 0.196 207 K C 0.410 177.096 176.600 0.144 0.000 1.103 207 K CA 0.022 56.375 56.287 0.109 0.000 0.986 207 K CB 0.194 32.775 32.500 0.135 0.000 0.952 207 K HN 0.203 nan 8.250 nan 0.000 0.541 208 L N 0.675 122.009 121.223 0.185 0.000 2.766 208 L HA 0.206 4.547 4.340 0.001 0.000 0.242 208 L C 1.366 178.360 176.870 0.206 0.000 1.136 208 L CA 0.614 55.584 54.840 0.218 0.000 0.933 208 L CB 0.097 42.324 42.059 0.280 0.000 1.241 208 L HN 0.043 nan 8.230 nan 0.000 0.522 209 L N -0.558 120.743 121.223 0.130 0.000 2.291 209 L HA -0.106 4.235 4.340 0.001 0.000 0.214 209 L C 2.424 179.341 176.870 0.078 0.000 1.120 209 L CA 1.075 55.958 54.840 0.072 0.000 0.799 209 L CB -0.367 41.710 42.059 0.031 0.000 0.925 209 L HN 0.422 nan 8.230 nan 0.000 0.446 210 S N -0.795 114.961 115.700 0.093 0.000 2.442 210 S HA -0.142 4.328 4.470 0.001 0.000 0.236 210 S C 1.759 176.432 174.600 0.122 0.000 1.007 210 S CA 0.673 58.927 58.200 0.089 0.000 0.965 210 S CB -0.226 63.021 63.200 0.078 0.000 0.773 210 S HN 0.291 nan 8.310 nan 0.000 0.504 211 K N 0.938 121.443 120.400 0.174 0.000 2.525 211 K HA 0.269 4.590 4.320 0.001 0.000 0.192 211 K C 0.938 177.678 176.600 0.232 0.000 1.029 211 K CA 0.350 56.782 56.287 0.240 0.000 1.029 211 K CB -0.294 32.433 32.500 0.378 0.000 0.814 211 K HN 0.483 nan 8.250 nan 0.000 0.503 212 L N 0.334 121.639 121.223 0.136 0.000 3.014 212 L HA 0.182 4.522 4.340 0.001 0.000 0.263 212 L C 0.321 177.343 176.870 0.254 0.000 1.207 212 L CA -0.160 54.755 54.840 0.125 0.000 1.017 212 L CB -0.261 41.810 42.059 0.020 0.000 1.360 212 L HN 0.290 nan 8.230 nan 0.000 0.560 213 N N 0.943 119.743 118.700 0.167 0.000 2.741 213 N HA -0.185 4.556 4.740 0.001 0.000 0.250 213 N C -0.484 175.080 175.510 0.090 0.000 1.115 213 N CA 0.095 53.229 53.050 0.141 0.000 0.724 213 N CB -0.499 38.094 38.487 0.177 0.000 1.090 213 N HN 0.294 nan 8.380 nan 0.000 0.558 214 L N 0.519 121.770 121.223 0.047 0.000 2.325 214 L HA 0.403 4.744 4.340 0.001 0.000 0.278 214 L C -0.109 176.758 176.870 -0.006 0.000 1.023 214 L CA -0.643 54.179 54.840 -0.030 0.000 0.811 214 L CB 1.602 43.604 42.059 -0.094 0.000 1.249 214 L HN 0.022 nan 8.230 nan 0.000 0.431 215 D N 3.844 124.233 120.400 -0.017 0.000 2.408 215 D HA 0.449 5.090 4.640 0.001 0.000 0.261 215 D C -0.966 175.326 176.300 -0.014 0.000 1.190 215 D CA -0.115 53.883 54.000 -0.004 0.000 0.910 215 D CB 0.557 41.357 40.800 0.001 0.000 1.097 215 D HN 0.248 nan 8.370 nan 0.000 0.522 216 I N 3.533 124.097 120.570 -0.011 0.000 2.447 216 I HA 0.325 4.495 4.170 0.001 0.000 0.287 216 I C -2.149 173.966 176.117 -0.003 0.000 1.023 216 I CA -2.277 59.015 61.300 -0.013 0.000 1.083 216 I CB 2.240 40.225 38.000 -0.023 0.000 1.245 216 I HN 0.078 nan 8.210 nan 0.000 0.434 217 P HA 0.251 nan 4.420 nan 0.000 0.265 217 P C -1.115 176.189 177.300 0.008 0.000 1.222 217 P CA 0.246 63.347 63.100 0.003 0.000 0.767 217 P CB 0.311 32.015 31.700 0.006 0.000 0.801 218 L N 3.268 124.494 121.223 0.005 0.000 2.439 218 L HA 0.394 4.734 4.340 0.001 0.000 0.270 218 L C -0.293 176.574 176.870 -0.006 0.000 0.972 218 L CA -0.751 54.097 54.840 0.012 0.000 0.836 218 L CB 2.422 44.489 42.059 0.014 0.000 1.255 218 L HN 0.183 nan 8.230 nan 0.000 0.404 219 Q N 5.324 125.132 119.800 0.013 0.000 2.348 219 Q HA 0.505 4.846 4.340 0.001 0.000 0.265 219 Q C -2.662 173.281 176.000 -0.095 0.000 0.998 219 Q CA -1.775 53.980 55.803 -0.080 0.000 0.831 219 Q CB 2.171 30.852 28.738 -0.095 0.000 1.251 219 Q HN 0.153 nan 8.270 nan 0.000 0.456 220 P HA 0.214 nan 4.420 nan 0.000 0.279 220 P C -1.428 175.670 177.300 -0.336 0.000 1.239 220 P CA -0.023 62.988 63.100 -0.149 0.000 0.789 220 P CB 0.519 32.101 31.700 -0.197 0.000 0.933 221 Y N 0.367 120.590 120.300 -0.127 0.000 2.462 221 Y HA 0.445 4.995 4.550 0.000 0.000 0.346 221 Y C 0.798 176.533 175.900 -0.276 0.000 0.976 221 Y CA -0.925 57.042 58.100 -0.222 0.000 1.044 221 Y CB 2.182 40.491 38.460 -0.252 0.000 1.230 221 Y HN 0.166 nan 8.280 nan 0.000 0.455 222 R N 3.049 123.444 120.500 -0.175 0.000 2.234 222 R HA 0.306 4.647 4.340 0.001 0.000 0.324 222 R C -1.247 174.878 176.300 -0.292 0.000 1.054 222 R CA -0.352 55.623 56.100 -0.207 0.000 0.912 222 R CB 0.498 30.671 30.300 -0.211 0.000 1.030 222 R HN 0.623 nan 8.270 nan 0.000 0.455 223 Q N 4.345 123.970 119.800 -0.291 0.000 2.310 223 Q HA 0.247 4.588 4.340 0.001 0.000 0.270 223 Q C -0.499 175.429 176.000 -0.119 0.000 1.025 223 Q CA -0.706 54.887 55.803 -0.349 0.000 0.772 223 Q CB 2.114 30.385 28.738 -0.778 0.000 1.253 223 Q HN 0.597 nan 8.270 nan 0.000 0.450 224 V N -0.224 119.682 119.914 -0.012 0.000 2.834 224 V HA 0.915 5.036 4.120 0.001 0.000 0.313 224 V C 0.085 176.308 176.094 0.215 0.000 1.060 224 V CA -0.790 61.609 62.300 0.165 0.000 0.989 224 V CB 1.770 33.734 31.823 0.235 0.000 1.041 224 V HN 0.473 nan 8.190 nan 0.000 0.459 225 V N -0.354 119.710 119.914 0.251 0.000 2.925 225 V HA 1.037 5.158 4.120 0.001 0.000 0.311 225 V C 0.115 176.215 176.094 0.010 0.000 1.104 225 V CA 0.033 62.393 62.300 0.101 0.000 0.954 225 V CB 1.174 32.986 31.823 -0.017 0.000 1.022 225 V HN 1.492 nan 8.190 nan 0.000 0.427 226 G N 1.653 110.400 108.800 -0.088 0.000 2.524 226 G HA2 0.745 4.706 3.960 0.001 0.000 0.310 226 G HA3 0.745 4.706 3.960 0.001 0.000 0.310 226 G C -1.705 172.902 174.900 -0.488 0.000 1.279 226 G CA -0.711 44.147 45.100 -0.404 0.000 0.974 226 G HN 0.601 nan 8.290 nan 0.000 0.484 227 F N 0.669 120.269 119.950 -0.583 0.000 2.411 227 F HA 0.586 5.114 4.527 0.001 0.000 0.352 227 F C -0.434 175.035 175.800 -0.552 0.000 1.123 227 F CA -0.500 57.302 58.000 -0.331 0.000 1.044 227 F CB 1.848 40.708 39.000 -0.233 0.000 1.135 227 F HN 0.211 nan 8.300 nan 0.000 0.461 228 F N 0.998 120.974 119.950 0.043 0.000 2.508 228 F HA 0.354 4.881 4.527 0.001 0.000 0.325 228 F C 0.200 175.994 175.800 -0.011 0.000 1.090 228 F CA -1.254 56.746 58.000 -0.001 0.000 0.945 228 F CB 1.465 40.435 39.000 -0.050 0.000 1.156 228 F HN 0.306 nan 8.300 nan 0.000 0.463 229 E N 1.706 122.001 120.200 0.157 0.000 2.417 229 E HA 0.282 4.632 4.350 0.001 0.000 0.261 229 E C -1.001 175.637 176.600 0.064 0.000 1.000 229 E CA 0.413 56.867 56.400 0.089 0.000 0.919 229 E CB 0.438 30.177 29.700 0.065 0.000 0.955 229 E HN 0.570 nan 8.360 nan 0.000 0.455 230 S N 3.063 118.789 115.700 0.042 0.000 2.667 230 S HA 0.229 4.699 4.470 0.001 0.000 0.292 230 S C -1.217 173.440 174.600 0.096 0.000 1.126 230 S CA -0.966 57.241 58.200 0.011 0.000 0.881 230 S CB 1.193 64.348 63.200 -0.075 0.000 1.132 230 S HN 0.619 nan 8.310 nan 0.000 0.492 231 D N 1.552 122.065 120.400 0.188 0.000 2.359 231 D HA 0.099 4.739 4.640 0.001 0.000 0.250 231 D C 0.910 177.298 176.300 0.146 0.000 1.264 231 D CA 0.032 54.125 54.000 0.156 0.000 0.911 231 D CB 0.416 41.309 40.800 0.155 0.000 1.056 231 D HN 0.344 nan 8.370 nan 0.000 0.499 232 E N 1.699 121.951 120.200 0.087 0.000 2.204 232 E HA -0.164 4.187 4.350 0.001 0.000 0.195 232 E C 1.737 178.354 176.600 0.029 0.000 0.990 232 E CA 0.747 57.186 56.400 0.066 0.000 0.821 232 E CB -0.117 29.618 29.700 0.058 0.000 0.750 232 E HN 0.605 nan 8.360 nan 0.000 0.477 233 S N 0.104 115.810 115.700 0.009 0.000 2.507 233 S HA -0.044 4.426 4.470 0.001 0.000 0.235 233 S C 1.616 176.180 174.600 -0.060 0.000 0.988 233 S CA 0.744 58.936 58.200 -0.012 0.000 0.944 233 S CB 0.107 63.300 63.200 -0.011 0.000 0.762 233 S HN 0.165 nan 8.310 nan 0.000 0.526 234 K N -1.029 119.281 120.400 -0.151 0.000 2.403 234 K HA 0.243 4.564 4.320 0.001 0.000 0.199 234 K C 0.496 176.769 176.600 -0.546 0.000 1.199 234 K CA 0.316 56.383 56.287 -0.367 0.000 0.924 234 K CB 0.185 32.287 32.500 -0.664 0.000 1.137 234 K HN 0.418 nan 8.250 nan 0.000 0.510 235 Y N 0.904 121.085 120.300 -0.198 0.000 2.467 235 Y HA 0.240 4.790 4.550 0.001 0.000 0.250 235 Y C 0.818 176.637 175.900 -0.135 0.000 1.155 235 Y CA -0.450 57.379 58.100 -0.453 0.000 1.249 235 Y CB 0.982 39.101 38.460 -0.567 0.000 1.146 235 Y HN -0.137 nan 8.280 nan 0.000 0.524 236 S N 0.723 116.471 115.700 0.080 0.000 2.580 236 S HA -0.013 4.457 4.470 0.001 0.000 0.274 236 S C 1.360 176.031 174.600 0.118 0.000 1.329 236 S CA -0.325 57.924 58.200 0.083 0.000 1.036 236 S CB 0.641 63.888 63.200 0.078 0.000 0.919 236 S HN 0.528 nan 8.310 nan 0.000 0.515 237 N N 2.735 121.457 118.700 0.036 0.000 2.223 237 N HA -0.125 4.615 4.740 0.001 0.000 0.185 237 N C 0.859 176.459 175.510 0.150 0.000 1.016 237 N CA 1.883 54.978 53.050 0.074 0.000 0.863 237 N CB -0.200 38.320 38.487 0.055 0.000 0.983 237 N HN 0.625 nan 8.380 nan 0.000 0.429 238 D N -0.234 120.247 120.400 0.135 0.000 2.218 238 D HA -0.125 4.515 4.640 0.001 0.000 0.204 238 D C 0.987 177.354 176.300 0.112 0.000 0.976 238 D CA 0.675 54.749 54.000 0.123 0.000 0.853 238 D CB -0.041 40.821 40.800 0.103 0.000 0.939 238 D HN 0.383 nan 8.370 nan 0.000 0.481 239 I N 0.668 121.310 120.570 0.119 0.000 3.889 239 I HA -0.004 4.166 4.170 0.001 0.000 0.332 239 I C -0.651 175.559 176.117 0.156 0.000 1.493 239 I CA 0.088 61.455 61.300 0.112 0.000 1.158 239 I CB -0.143 37.907 38.000 0.082 0.000 1.117 239 I HN -0.243 nan 8.210 nan 0.000 0.411 240 D N -0.023 120.485 120.400 0.180 0.000 2.981 240 D HA -0.300 4.340 4.640 0.001 0.000 0.223 240 D C 0.115 176.575 176.300 0.266 0.000 1.151 240 D CA 0.702 54.831 54.000 0.214 0.000 0.827 240 D CB -1.899 39.013 40.800 0.186 0.000 1.101 240 D HN 0.332 nan 8.370 nan 0.000 0.426 241 F N 1.411 121.446 119.950 0.141 0.000 2.538 241 F HA 0.303 4.830 4.527 0.001 0.000 0.371 241 F C -1.640 174.202 175.800 0.070 0.000 1.087 241 F CA -1.122 56.941 58.000 0.106 0.000 1.250 241 F CB 0.814 39.860 39.000 0.076 0.000 1.110 241 F HN -0.156 nan 8.300 nan 0.000 0.570 242 P HA 0.274 nan 4.420 nan 0.000 0.280 242 P C -0.524 176.726 177.300 -0.084 0.000 1.272 242 P CA -0.390 62.561 63.100 -0.247 0.000 0.819 242 P CB 1.130 32.624 31.700 -0.344 0.000 1.122 243 G N 0.100 108.888 108.800 -0.020 0.000 2.599 243 G HA2 0.548 4.509 3.960 0.001 0.000 0.264 243 G HA3 0.548 4.509 3.960 0.001 0.000 0.264 243 G C -0.935 173.914 174.900 -0.086 0.000 1.200 243 G CA -0.454 44.560 45.100 -0.144 0.000 0.896 243 G HN 0.575 nan 8.290 nan 0.000 0.536 244 F N -2.090 117.678 119.950 -0.303 0.000 2.693 244 F HA 0.740 5.267 4.527 0.001 0.000 0.309 244 F C -0.829 174.818 175.800 -0.255 0.000 1.129 244 F CA -1.723 56.116 58.000 -0.269 0.000 0.948 244 F CB 2.173 41.013 39.000 -0.267 0.000 1.315 244 F HN 0.582 nan 8.300 nan 0.000 0.447 245 M N 4.326 123.891 119.600 -0.059 0.000 2.206 245 M HA 0.696 5.176 4.480 0.001 0.000 0.272 245 M C -2.061 174.201 176.300 -0.064 0.000 1.012 245 M CA -0.565 54.671 55.300 -0.107 0.000 0.986 245 M CB 1.837 34.370 32.600 -0.112 0.000 1.740 245 M HN 0.999 nan 8.290 nan 0.000 0.472 246 V N 0.961 120.779 119.914 -0.161 0.000 3.078 246 V HA 0.759 4.879 4.120 0.001 0.000 0.311 246 V C -1.377 174.657 176.094 -0.099 0.000 1.138 246 V CA -0.647 61.507 62.300 -0.244 0.000 1.007 246 V CB 2.102 33.439 31.823 -0.811 0.000 1.045 246 V HN 0.933 nan 8.190 nan 0.000 0.432 247 E N 1.409 121.615 120.200 0.009 0.000 2.165 247 E HA 0.704 5.054 4.350 0.001 0.000 0.266 247 E C -0.849 175.844 176.600 0.156 0.000 0.889 247 E CA -0.708 55.733 56.400 0.069 0.000 0.756 247 E CB 2.063 31.798 29.700 0.059 0.000 1.131 247 E HN 1.122 nan 8.360 nan 0.000 0.411 248 V N 1.376 121.433 119.914 0.238 0.000 3.158 248 V HA 0.558 4.679 4.120 0.001 0.000 0.315 248 V C -2.143 174.113 176.094 0.269 0.000 1.148 248 V CA -1.940 60.548 62.300 0.313 0.000 1.042 248 V CB 1.112 33.173 31.823 0.397 0.000 1.101 248 V HN 0.582 nan 8.190 nan 0.000 0.448 249 P HA -0.158 nan 4.420 nan 0.000 0.220 249 P C 0.823 178.238 177.300 0.191 0.000 1.155 249 P CA 1.903 65.124 63.100 0.201 0.000 0.880 249 P CB -0.015 31.805 31.700 0.199 0.000 0.790 250 N N -0.998 117.850 118.700 0.247 0.000 2.276 250 N HA 0.233 4.974 4.740 0.001 0.000 0.212 250 N C 0.897 176.598 175.510 0.318 0.000 1.127 250 N CA 0.789 53.987 53.050 0.247 0.000 0.834 250 N CB 0.870 39.489 38.487 0.221 0.000 1.014 250 N HN 0.189 nan 8.380 nan 0.000 0.491 251 G N 0.154 109.125 108.800 0.285 0.000 2.357 251 G HA2 0.072 4.032 3.960 0.001 0.000 0.289 251 G HA3 0.072 4.032 3.960 0.001 0.000 0.289 251 G C -1.654 173.353 174.900 0.179 0.000 1.302 251 G CA -0.914 44.326 45.100 0.234 0.000 0.936 251 G HN 0.035 nan 8.290 nan 0.000 0.513 252 I N 0.460 121.049 120.570 0.031 0.000 2.441 252 I HA 0.589 4.760 4.170 0.001 0.000 0.295 252 I C -0.790 175.276 176.117 -0.086 0.000 0.994 252 I CA -0.747 60.527 61.300 -0.043 0.000 1.144 252 I CB 1.713 39.601 38.000 -0.188 0.000 1.314 252 I HN 0.489 nan 8.210 nan 0.000 0.445 253 Y N 5.005 125.242 120.300 -0.105 0.000 2.536 253 Y HA 0.553 5.103 4.550 0.001 0.000 0.347 253 Y C -0.653 175.087 175.900 -0.266 0.000 1.000 253 Y CA -0.754 57.192 58.100 -0.256 0.000 1.051 253 Y CB 2.042 40.019 38.460 -0.806 0.000 1.259 253 Y HN 0.425 nan 8.280 nan 0.000 0.468 254 Y N -0.849 119.299 120.300 -0.253 0.000 2.553 254 Y HA 1.001 5.551 4.550 0.001 0.000 0.347 254 Y C -0.445 174.965 175.900 -0.816 0.000 1.019 254 Y CA -1.711 56.054 58.100 -0.559 0.000 1.032 254 Y CB 1.723 39.892 38.460 -0.485 0.000 1.284 254 Y HN 0.714 nan 8.280 nan 0.000 0.466 255 G N 0.941 108.777 108.800 -1.606 0.000 2.608 255 G HA2 0.655 4.615 3.960 0.001 0.000 0.291 255 G HA3 0.655 4.615 3.960 0.001 0.000 0.291 255 G C -2.397 171.718 174.900 -1.308 0.000 1.425 255 G CA -1.153 43.099 45.100 -1.413 0.000 0.787 255 G HN 0.567 nan 8.290 nan 0.000 0.484 256 F N 0.474 120.243 119.950 -0.303 0.000 2.576 256 F HA 0.616 5.144 4.527 0.001 0.000 0.313 256 F C -1.996 173.845 175.800 0.067 0.000 1.078 256 F CA -1.949 56.013 58.000 -0.064 0.000 0.921 256 F CB 2.984 41.971 39.000 -0.021 0.000 1.232 256 F HN 0.234 nan 8.300 nan 0.000 0.459 257 P HA 0.039 nan 4.420 nan 0.000 0.274 257 P C -0.536 176.618 177.300 -0.243 0.000 1.246 257 P CA -0.319 62.857 63.100 0.126 0.000 0.795 257 P CB 1.332 33.096 31.700 0.106 0.000 1.006 258 S N 0.639 116.276 115.700 -0.106 0.000 2.531 258 S HA 0.298 4.768 4.470 0.001 0.000 0.279 258 S C -0.830 173.674 174.600 -0.161 0.000 1.305 258 S CA -0.410 57.755 58.200 -0.058 0.000 1.058 258 S CB -1.066 62.166 63.200 0.052 0.000 0.899 258 S HN 0.202 nan 8.310 nan 0.000 0.493 259 F N 2.907 122.974 119.950 0.195 0.000 2.411 259 F HA 0.496 5.024 4.527 0.001 0.000 0.352 259 F C 1.431 177.297 175.800 0.110 0.000 1.123 259 F CA -0.192 57.909 58.000 0.168 0.000 1.044 259 F CB 1.441 40.567 39.000 0.210 0.000 1.135 259 F HN 0.865 nan 8.300 nan 0.000 0.461 260 G N 2.198 111.149 108.800 0.252 0.000 2.341 260 G HA2 -0.035 3.925 3.960 0.001 0.000 0.292 260 G HA3 -0.035 3.925 3.960 0.001 0.000 0.292 260 G C 1.043 176.010 174.900 0.112 0.000 1.021 260 G CA 0.550 45.739 45.100 0.148 0.000 0.905 260 G HN 1.761 nan 8.290 nan 0.000 0.508 261 G N -2.284 106.584 108.800 0.113 0.000 2.179 261 G HA2 -0.173 3.787 3.960 0.001 0.000 0.257 261 G HA3 -0.173 3.787 3.960 0.001 0.000 0.257 261 G C 1.964 176.918 174.900 0.090 0.000 1.010 261 G CA 1.612 46.764 45.100 0.087 0.000 0.736 261 G HN 2.285 nan 8.290 nan 0.000 0.513 262 C N -0.840 118.538 119.300 0.131 0.000 2.456 262 C HA 0.559 5.020 4.460 0.001 0.000 0.279 262 C C 1.782 176.887 174.990 0.191 0.000 1.427 262 C CA 0.244 59.339 59.018 0.128 0.000 1.778 262 C CB -1.137 26.713 27.740 0.183 0.000 1.842 262 C HN 2.466 nan 8.230 nan 0.000 0.531 263 G N 0.247 109.156 108.800 0.181 0.000 2.675 263 G HA2 0.038 3.999 3.960 0.001 0.000 0.686 263 G HA3 0.038 3.999 3.960 0.001 0.000 0.686 263 G C -0.845 174.160 174.900 0.175 0.000 1.215 263 G CA -0.235 44.966 45.100 0.169 0.000 0.777 263 G HN 1.107 nan 8.290 nan 0.000 0.638 264 L N 0.601 121.881 121.223 0.095 0.000 2.453 264 L HA 0.609 4.949 4.340 0.001 0.000 0.272 264 L C 0.768 177.681 176.870 0.071 0.000 1.182 264 L CA -0.150 54.732 54.840 0.071 0.000 0.858 264 L CB 0.440 42.462 42.059 -0.062 0.000 1.120 264 L HN 0.749 nan 8.230 nan 0.000 0.474 265 K N 5.118 125.503 120.400 -0.026 0.000 2.182 265 K HA 0.602 4.923 4.320 0.001 0.000 0.262 265 K C -1.668 174.909 176.600 -0.038 0.000 0.957 265 K CA -0.796 55.301 56.287 -0.316 0.000 0.842 265 K CB 1.563 33.584 32.500 -0.799 0.000 1.099 265 K HN 0.578 nan 8.250 nan 0.000 0.438 266 L N 2.185 123.373 121.223 -0.059 0.000 2.445 266 L HA 0.700 5.041 4.340 0.001 0.000 0.262 266 L C -1.098 175.645 176.870 -0.211 0.000 0.974 266 L CA -0.071 54.708 54.840 -0.101 0.000 0.822 266 L CB 2.333 44.430 42.059 0.063 0.000 1.339 266 L HN 0.777 nan 8.230 nan 0.000 0.409 267 G N 1.655 110.074 108.800 -0.634 0.000 2.612 267 G HA2 0.444 4.404 3.960 0.001 0.000 0.298 267 G HA3 0.444 4.404 3.960 0.001 0.000 0.298 267 G C -2.365 172.262 174.900 -0.455 0.000 1.336 267 G CA -0.406 44.305 45.100 -0.648 0.000 0.953 267 G HN 0.459 nan 8.290 nan 0.000 0.482 268 Y N 1.319 121.475 120.300 -0.239 0.000 2.369 268 Y HA 0.393 4.943 4.550 0.001 0.000 0.337 268 Y C 1.015 176.875 175.900 -0.066 0.000 0.961 268 Y CA -1.283 56.592 58.100 -0.375 0.000 1.186 268 Y CB 1.166 39.475 38.460 -0.251 0.000 1.139 268 Y HN 0.758 nan 8.280 nan 0.000 0.494 269 H N 2.388 121.437 119.070 -0.034 0.000 2.372 269 H HA -0.034 4.522 4.556 0.001 0.000 0.301 269 H C 1.660 176.868 175.328 -0.201 0.000 1.065 269 H CA 2.383 58.470 56.048 0.065 0.000 1.364 269 H CB 0.395 30.195 29.762 0.064 0.000 1.406 269 H HN 0.640 nan 8.280 nan 0.000 0.521 270 T N -2.179 112.102 114.554 -0.455 0.000 3.113 270 T HA 0.020 4.371 4.350 0.001 0.000 0.256 270 T C 0.242 174.613 174.700 -0.549 0.000 1.131 270 T CA -0.010 61.793 62.100 -0.495 0.000 1.074 270 T CB -0.306 68.379 68.868 -0.305 0.000 0.944 270 T HN 0.170 nan 8.240 nan 0.000 0.516 271 F N 0.889 120.275 119.950 -0.941 0.000 2.551 271 F HA 0.717 5.244 4.527 0.000 0.000 0.316 271 F C -0.156 175.362 175.800 -0.470 0.000 1.089 271 F CA -0.656 56.941 58.000 -0.671 0.000 0.915 271 F CB 1.796 40.372 39.000 -0.706 0.000 1.186 271 F HN 0.207 nan 8.300 nan 0.000 0.456 272 G N 3.628 111.468 108.800 -1.600 0.000 2.547 272 G HA2 0.444 4.405 3.960 0.001 0.000 0.291 272 G HA3 0.444 4.405 3.960 0.001 0.000 0.291 272 G C -2.246 172.124 174.900 -0.882 0.000 1.471 272 G CA -0.966 43.468 45.100 -1.110 0.000 0.798 272 G HN 0.596 nan 8.290 nan 0.000 0.504 273 Q N 0.738 120.176 119.800 -0.603 0.000 2.261 273 Q HA 0.403 4.743 4.340 0.001 0.000 0.252 273 Q C 0.085 175.896 176.000 -0.314 0.000 0.915 273 Q CA -0.069 55.491 55.803 -0.406 0.000 0.915 273 Q CB 1.374 29.849 28.738 -0.438 0.000 1.204 273 Q HN 0.401 nan 8.270 nan 0.000 0.421 274 K N 2.678 122.880 120.400 -0.330 0.000 2.379 274 K HA 0.331 4.652 4.320 0.001 0.000 0.284 274 K C -0.302 176.110 176.600 -0.314 0.000 1.044 274 K CA -0.061 55.926 56.287 -0.501 0.000 0.974 274 K CB 0.118 32.371 32.500 -0.412 0.000 0.962 274 K HN 0.520 nan 8.250 nan 0.000 0.474 275 I N -1.910 118.471 120.570 -0.315 0.000 3.354 275 I HA 0.412 4.582 4.170 0.001 0.000 0.316 275 I C -1.029 174.969 176.117 -0.197 0.000 1.182 275 I CA -0.958 60.221 61.300 -0.201 0.000 0.942 275 I CB 1.584 39.486 38.000 -0.163 0.000 1.299 275 I HN 0.342 nan 8.210 nan 0.000 0.473 276 D N 1.998 122.308 120.400 -0.150 0.000 2.278 276 D HA 0.412 5.052 4.640 0.001 0.000 0.245 276 D C -2.069 174.115 176.300 -0.193 0.000 1.052 276 D CA -2.067 51.841 54.000 -0.153 0.000 0.834 276 D CB 2.779 43.528 40.800 -0.084 0.000 1.194 276 D HN 0.414 nan 8.370 nan 0.000 0.481 277 P HA -0.068 nan 4.420 nan 0.000 0.225 277 P C 0.352 177.546 177.300 -0.177 0.000 1.148 277 P CA 0.750 63.543 63.100 -0.511 0.000 0.779 277 P CB 0.567 31.454 31.700 -1.354 0.000 0.780 278 D N -0.771 119.620 120.400 -0.014 0.000 2.350 278 D HA 0.010 4.651 4.640 0.001 0.000 0.213 278 D C 1.283 177.642 176.300 0.099 0.000 1.031 278 D CA 1.103 55.207 54.000 0.173 0.000 0.861 278 D CB 0.174 41.107 40.800 0.222 0.000 0.926 278 D HN 0.331 nan 8.370 nan 0.000 0.520 279 T N -2.124 112.449 114.554 0.032 0.000 3.209 279 T HA 0.231 4.582 4.350 0.001 0.000 0.295 279 T C 0.676 175.386 174.700 0.016 0.000 0.977 279 T CA -0.441 61.676 62.100 0.028 0.000 0.922 279 T CB 0.115 68.993 68.868 0.017 0.000 1.152 279 T HN 0.014 nan 8.240 nan 0.000 0.527 280 I N 2.266 122.835 120.570 -0.002 0.000 2.692 280 I HA 0.268 4.438 4.170 0.001 0.000 0.284 280 I C 0.013 176.153 176.117 0.037 0.000 1.159 280 I CA -0.391 60.909 61.300 -0.000 0.000 1.423 280 I CB 0.669 38.644 38.000 -0.041 0.000 1.380 280 I HN 0.241 nan 8.210 nan 0.000 0.580 281 N N 6.062 124.805 118.700 0.072 0.000 2.406 281 N HA 0.204 4.945 4.740 0.001 0.000 0.251 281 N C 0.004 175.567 175.510 0.089 0.000 1.069 281 N CA -0.554 52.544 53.050 0.080 0.000 0.947 281 N CB 0.537 39.083 38.487 0.099 0.000 1.111 281 N HN 0.548 nan 8.380 nan 0.000 0.497 282 R N 2.072 122.613 120.500 0.067 0.000 2.555 282 R HA 0.038 4.378 4.340 0.001 0.000 0.272 282 R C -0.357 176.003 176.300 0.099 0.000 1.089 282 R CA 0.083 56.230 56.100 0.078 0.000 1.126 282 R CB 0.018 30.346 30.300 0.047 0.000 1.250 282 R HN 0.623 nan 8.270 nan 0.000 0.551 283 E N 1.060 121.320 120.200 0.100 0.000 2.156 283 E HA 0.093 4.443 4.350 0.001 0.000 0.279 283 E C -1.181 175.510 176.600 0.153 0.000 0.965 283 E CA -0.704 55.764 56.400 0.115 0.000 0.789 283 E CB 0.741 30.482 29.700 0.068 0.000 1.098 283 E HN -0.030 nan 8.360 nan 0.000 0.397 284 F N 4.128 124.121 119.950 0.071 0.000 2.456 284 F HA 0.406 4.934 4.527 0.001 0.000 0.358 284 F C 1.218 177.067 175.800 0.082 0.000 1.095 284 F CA 1.365 59.416 58.000 0.086 0.000 1.216 284 F CB 0.917 39.957 39.000 0.067 0.000 1.125 284 F HN 0.708 nan 8.300 nan 0.000 0.549 285 G N 3.316 111.824 108.800 -0.486 0.000 2.213 285 G HA2 -0.292 3.669 3.960 0.001 0.000 0.226 285 G HA3 -0.292 3.669 3.960 0.001 0.000 0.226 285 G C 0.818 175.672 174.900 -0.077 0.000 0.992 285 G CA 0.365 45.348 45.100 -0.195 0.000 0.632 285 G HN 1.462 nan 8.290 nan 0.000 0.511 286 V N -2.443 117.431 119.914 -0.066 0.000 2.720 286 V HA 0.261 4.381 4.120 0.001 0.000 0.256 286 V C 1.172 177.118 176.094 -0.246 0.000 1.082 286 V CA 1.196 63.409 62.300 -0.146 0.000 1.101 286 V CB -0.795 30.905 31.823 -0.205 0.000 0.693 286 V HN 0.448 nan 8.190 nan 0.000 0.479 287 Y N 1.000 121.252 120.300 -0.081 0.000 2.377 287 Y HA 0.525 5.075 4.550 0.001 0.000 0.339 287 Y C -1.181 174.689 175.900 -0.051 0.000 1.011 287 Y CA -2.301 55.774 58.100 -0.042 0.000 1.093 287 Y CB 1.720 40.170 38.460 -0.016 0.000 1.201 287 Y HN -0.114 nan 8.280 nan 0.000 0.455 288 P HA -0.180 nan 4.420 nan 0.000 0.218 288 P C 0.331 177.677 177.300 0.075 0.000 1.148 288 P CA 1.594 64.737 63.100 0.072 0.000 0.822 288 P CB 0.466 32.201 31.700 0.058 0.000 0.784 289 E N 0.143 120.405 120.200 0.104 0.000 2.153 289 E HA -0.165 4.186 4.350 0.001 0.000 0.194 289 E C 1.751 178.410 176.600 0.099 0.000 0.988 289 E CA 1.108 57.561 56.400 0.088 0.000 0.811 289 E CB -0.819 28.937 29.700 0.094 0.000 0.746 289 E HN 0.264 nan 8.360 nan 0.000 0.466 290 D N 0.721 121.135 120.400 0.023 0.000 2.127 290 D HA -0.236 4.405 4.640 0.001 0.000 0.190 290 D C 1.871 178.183 176.300 0.019 0.000 1.000 290 D CA 1.561 55.465 54.000 -0.160 0.000 0.839 290 D CB -0.201 40.189 40.800 -0.683 0.000 0.955 290 D HN 0.311 nan 8.370 nan 0.000 0.446 291 E N -0.084 120.164 120.200 0.079 0.000 2.140 291 E HA -0.084 4.266 4.350 0.001 0.000 0.191 291 E C 2.017 178.767 176.600 0.250 0.000 0.973 291 E CA 0.853 57.455 56.400 0.336 0.000 0.829 291 E CB 0.166 30.077 29.700 0.352 0.000 0.781 291 E HN 0.232 nan 8.360 nan 0.000 0.466 292 S N 0.195 115.982 115.700 0.145 0.000 2.402 292 S HA -0.127 4.343 4.470 0.001 0.000 0.229 292 S C 1.600 176.243 174.600 0.071 0.000 1.021 292 S CA 1.329 59.584 58.200 0.092 0.000 0.974 292 S CB -0.553 62.680 63.200 0.055 0.000 0.800 292 S HN 0.290 nan 8.310 nan 0.000 0.484 293 N N 1.279 120.031 118.700 0.088 0.000 2.244 293 N HA 0.098 4.839 4.740 0.001 0.000 0.183 293 N C 1.680 177.255 175.510 0.109 0.000 1.016 293 N CA 1.242 54.317 53.050 0.042 0.000 0.866 293 N CB -0.295 38.233 38.487 0.068 0.000 0.980 293 N HN 0.387 nan 8.380 nan 0.000 0.430 294 L N 0.546 121.879 121.223 0.183 0.000 2.068 294 L HA -0.034 4.306 4.340 0.001 0.000 0.204 294 L C 2.285 179.143 176.870 -0.021 0.000 1.076 294 L CA 0.925 55.864 54.840 0.164 0.000 0.753 294 L CB -0.335 41.915 42.059 0.320 0.000 0.910 294 L HN 0.090 nan 8.230 nan 0.000 0.439 295 R N 0.273 120.751 120.500 -0.037 0.000 2.152 295 R HA -0.110 4.231 4.340 0.001 0.000 0.232 295 R C 2.373 178.609 176.300 -0.108 0.000 1.117 295 R CA 1.134 57.151 56.100 -0.137 0.000 0.981 295 R CB -0.427 29.841 30.300 -0.053 0.000 0.870 295 R HN 0.356 nan 8.270 nan 0.000 0.451 296 A N 0.698 123.485 122.820 -0.054 0.000 1.933 296 A HA -0.192 4.128 4.320 0.001 0.000 0.218 296 A C 1.885 179.408 177.584 -0.101 0.000 1.175 296 A CA 1.076 53.073 52.037 -0.067 0.000 0.628 296 A CB -0.476 18.506 19.000 -0.030 0.000 0.814 296 A HN 0.380 nan 8.150 nan 0.000 0.444 297 F N 0.323 120.099 119.950 -0.291 0.000 2.149 297 F HA 0.007 4.534 4.527 0.001 0.000 0.294 297 F C 1.861 177.548 175.800 -0.188 0.000 1.095 297 F CA 1.358 59.144 58.000 -0.358 0.000 1.276 297 F CB -0.226 38.200 39.000 -0.957 0.000 1.023 297 F HN 0.119 nan 8.300 nan 0.000 0.480 298 L N 0.778 121.909 121.223 -0.153 0.000 2.012 298 L HA -0.236 4.105 4.340 0.001 0.000 0.210 298 L C 2.600 179.287 176.870 -0.305 0.000 1.073 298 L CA 2.060 56.747 54.840 -0.255 0.000 0.748 298 L CB -1.174 40.686 42.059 -0.333 0.000 0.891 298 L HN 0.309 nan 8.230 nan 0.000 0.431 299 E N 0.251 120.292 120.200 -0.265 0.000 2.160 299 E HA -0.301 4.049 4.350 0.001 0.000 0.195 299 E C 1.898 178.313 176.600 -0.308 0.000 0.991 299 E CA 1.588 57.845 56.400 -0.238 0.000 0.810 299 E CB -0.192 29.399 29.700 -0.182 0.000 0.742 299 E HN 0.466 nan 8.360 nan 0.000 0.466 300 E N -0.001 119.939 120.200 -0.434 0.000 2.140 300 E HA -0.063 4.287 4.350 0.001 0.000 0.191 300 E C 0.955 177.048 176.600 -0.846 0.000 0.973 300 E CA 0.958 56.963 56.400 -0.659 0.000 0.829 300 E CB 0.008 29.192 29.700 -0.861 0.000 0.781 300 E HN 0.468 nan 8.360 nan 0.000 0.466 301 Y N -1.293 118.664 120.300 -0.570 0.000 2.483 301 Y HA 0.423 4.973 4.550 0.001 0.000 0.258 301 Y C 0.574 176.272 175.900 -0.336 0.000 1.083 301 Y CA 0.077 57.857 58.100 -0.533 0.000 1.283 301 Y CB 0.759 38.719 38.460 -0.833 0.000 1.178 301 Y HN -0.097 nan 8.280 nan 0.000 0.515 302 M N 1.610 121.096 119.600 -0.190 0.000 3.269 302 M HA 0.232 4.713 4.480 0.001 0.000 0.340 302 M C -2.188 174.031 176.300 -0.135 0.000 1.662 302 M CA -1.137 54.132 55.300 -0.053 0.000 0.547 302 M CB 1.396 33.954 32.600 -0.070 0.000 1.449 302 M HN -0.182 nan 8.290 nan 0.000 0.459 303 P HA -0.148 nan 4.420 nan 0.000 0.218 303 P C 1.208 178.463 177.300 -0.075 0.000 1.146 303 P CA 1.639 64.670 63.100 -0.116 0.000 0.813 303 P CB 0.085 31.720 31.700 -0.108 0.000 0.778 304 G N -0.632 108.192 108.800 0.040 0.000 2.920 304 G HA2 0.166 4.127 3.960 0.001 0.000 0.208 304 G HA3 0.166 4.127 3.960 0.001 0.000 0.208 304 G C 1.207 176.051 174.900 -0.093 0.000 1.159 304 G CA 0.505 45.668 45.100 0.106 0.000 0.784 304 G HN 0.423 nan 8.290 nan 0.000 0.535 305 A N -0.052 122.486 122.820 -0.470 0.000 2.564 305 A HA 0.319 4.640 4.320 0.001 0.000 0.279 305 A C 0.889 178.258 177.584 -0.357 0.000 1.232 305 A CA -0.434 51.217 52.037 -0.644 0.000 0.950 305 A CB -0.267 17.996 19.000 -1.228 0.000 1.138 305 A HN 0.323 nan 8.150 nan 0.000 0.526 306 N N 0.543 119.090 118.700 -0.254 0.000 2.558 306 N HA 0.233 4.973 4.740 0.001 0.000 0.281 306 N C 0.735 176.207 175.510 -0.063 0.000 1.219 306 N CA 0.076 52.986 53.050 -0.233 0.000 0.942 306 N CB 0.088 38.449 38.487 -0.210 0.000 1.241 306 N HN 0.423 nan 8.380 nan 0.000 0.511 307 G N -0.036 108.781 108.800 0.028 0.000 2.531 307 G HA2 0.049 4.010 3.960 0.001 0.000 0.253 307 G HA3 0.049 4.010 3.960 0.001 0.000 0.253 307 G C -0.348 174.666 174.900 0.191 0.000 1.439 307 G CA -0.415 44.740 45.100 0.091 0.000 1.056 307 G HN 0.368 nan 8.290 nan 0.000 0.555 308 E N -0.914 119.361 120.200 0.124 0.000 2.413 308 E HA 0.076 4.426 4.350 0.001 0.000 0.263 308 E C -0.344 176.302 176.600 0.076 0.000 1.015 308 E CA -0.498 55.963 56.400 0.101 0.000 0.916 308 E CB 0.603 30.331 29.700 0.047 0.000 0.947 308 E HN 0.228 nan 8.360 nan 0.000 0.440 309 L N 4.849 126.079 121.223 0.010 0.000 2.418 309 L HA 0.043 4.383 4.340 0.001 0.000 0.274 309 L C 0.487 177.241 176.870 -0.192 0.000 1.135 309 L CA 0.819 55.511 54.840 -0.247 0.000 0.870 309 L CB 0.538 42.468 42.059 -0.216 0.000 1.154 309 L HN 0.553 nan 8.230 nan 0.000 0.462 310 K N 4.111 124.374 120.400 -0.228 0.000 2.276 310 K HA 0.217 4.538 4.320 0.001 0.000 0.198 310 K C 0.222 176.707 176.600 -0.192 0.000 1.052 310 K CA 0.214 56.413 56.287 -0.146 0.000 0.984 310 K CB 0.416 32.866 32.500 -0.083 0.000 0.836 310 K HN 0.599 nan 8.250 nan 0.000 0.490 311 R N -0.305 120.045 120.500 -0.249 0.000 2.634 311 R HA 0.328 4.668 4.340 0.001 0.000 0.263 311 R C -1.764 174.340 176.300 -0.326 0.000 1.060 311 R CA -0.550 55.387 56.100 -0.272 0.000 0.898 311 R CB 1.727 31.779 30.300 -0.415 0.000 1.253 311 R HN 0.152 nan 8.270 nan 0.000 0.461 312 G N 0.864 109.424 108.800 -0.400 0.000 2.563 312 G HA2 0.800 4.761 3.960 0.001 0.000 0.302 312 G HA3 0.800 4.761 3.960 0.001 0.000 0.302 312 G C -1.663 173.173 174.900 -0.106 0.000 1.301 312 G CA -0.314 44.371 45.100 -0.691 0.000 0.965 312 G HN 0.694 nan 8.290 nan 0.000 0.480 313 A N -0.060 122.818 122.820 0.096 0.000 2.539 313 A HA 0.806 5.126 4.320 0.001 0.000 0.296 313 A C -1.393 176.359 177.584 0.281 0.000 1.073 313 A CA -0.558 51.604 52.037 0.209 0.000 0.700 313 A CB 2.059 21.165 19.000 0.176 0.000 1.296 313 A HN 1.261 nan 8.150 nan 0.000 0.405 314 V N 0.727 120.802 119.914 0.267 0.000 2.487 314 V HA 0.612 4.732 4.120 0.001 0.000 0.298 314 V C -0.084 176.125 176.094 0.192 0.000 1.028 314 V CA -0.407 62.013 62.300 0.198 0.000 0.860 314 V CB 0.845 32.770 31.823 0.170 0.000 0.991 314 V HN 1.394 nan 8.190 nan 0.000 0.427 315 C N 6.177 125.505 119.300 0.046 0.000 3.259 315 C HA 0.863 5.323 4.460 0.001 0.000 0.328 315 C C -0.877 174.098 174.990 -0.025 0.000 1.425 315 C CA -0.691 58.336 59.018 0.014 0.000 1.465 315 C CB 2.004 29.591 27.740 -0.255 0.000 1.890 315 C HN 0.867 nan 8.230 nan 0.000 0.450 316 M N 2.401 122.013 119.600 0.020 0.000 2.464 316 M HA 0.521 5.001 4.480 0.001 0.000 0.308 316 M C -1.557 174.854 176.300 0.185 0.000 1.127 316 M CA -0.350 54.958 55.300 0.013 0.000 0.913 316 M CB 1.947 34.536 32.600 -0.018 0.000 1.689 316 M HN 0.615 nan 8.290 nan 0.000 0.445 317 Y N 0.196 120.524 120.300 0.047 0.000 2.496 317 Y HA 0.598 5.148 4.550 0.001 0.000 0.331 317 Y C 0.200 176.160 175.900 0.100 0.000 1.140 317 Y CA -1.576 56.567 58.100 0.071 0.000 1.166 317 Y CB 1.948 40.422 38.460 0.024 0.000 1.249 317 Y HN 0.489 nan 8.280 nan 0.000 0.479 318 T N 3.174 117.888 114.554 0.267 0.000 2.963 318 T HA 0.367 4.718 4.350 0.001 0.000 0.328 318 T C -0.551 174.243 174.700 0.156 0.000 1.048 318 T CA -0.959 61.248 62.100 0.178 0.000 1.033 318 T CB 0.269 69.213 68.868 0.127 0.000 1.010 318 T HN 0.314 nan 8.240 nan 0.000 0.469 319 K N 2.293 122.810 120.400 0.194 0.000 2.130 319 K HA 0.618 4.938 4.320 0.001 0.000 0.268 319 K C 0.699 177.353 176.600 0.090 0.000 0.983 319 K CA -0.839 55.528 56.287 0.134 0.000 0.893 319 K CB 1.135 33.720 32.500 0.141 0.000 1.066 319 K HN 0.602 nan 8.250 nan 0.000 0.450 320 T N -1.145 113.443 114.554 0.058 0.000 2.912 320 T HA 0.259 4.609 4.350 0.001 0.000 0.280 320 T C 1.442 176.160 174.700 0.030 0.000 0.989 320 T CA -0.885 61.239 62.100 0.040 0.000 0.995 320 T CB 0.611 69.504 68.868 0.042 0.000 1.077 320 T HN 0.439 nan 8.240 nan 0.000 0.531 321 L N 0.654 121.892 121.223 0.024 0.000 2.191 321 L HA -0.031 4.309 4.340 0.001 0.000 0.212 321 L C 1.891 178.758 176.870 -0.006 0.000 1.103 321 L CA 1.502 56.351 54.840 0.014 0.000 0.769 321 L CB -0.502 41.567 42.059 0.016 0.000 0.908 321 L HN 0.819 nan 8.230 nan 0.000 0.438 322 D N -1.792 118.601 120.400 -0.010 0.000 2.398 322 D HA -0.048 4.593 4.640 0.001 0.000 0.210 322 D C 0.475 176.623 176.300 -0.253 0.000 1.094 322 D CA -0.148 53.816 54.000 -0.061 0.000 0.839 322 D CB -0.039 40.792 40.800 0.052 0.000 0.963 322 D HN 0.234 nan 8.370 nan 0.000 0.506 323 E N -0.348 119.769 120.200 -0.138 0.000 2.971 323 E HA -0.202 4.148 4.350 0.001 0.000 0.278 323 E C -0.477 176.096 176.600 -0.045 0.000 1.009 323 E CA 0.661 57.004 56.400 -0.094 0.000 0.862 323 E CB -1.245 28.378 29.700 -0.128 0.000 1.436 323 E HN 0.570 nan 8.360 nan 0.000 0.434 324 H N -0.770 118.423 119.070 0.204 0.000 2.533 324 H HA 0.337 4.893 4.556 0.000 0.000 0.343 324 H C 0.693 176.153 175.328 0.220 0.000 1.160 324 H CA -0.610 55.568 56.048 0.217 0.000 1.218 324 H CB 0.513 30.370 29.762 0.158 0.000 1.566 324 H HN -0.136 nan 8.280 nan 0.000 0.522 325 F N 0.520 120.586 119.950 0.192 0.000 2.435 325 F HA 0.217 4.744 4.527 0.001 0.000 0.316 325 F C 0.970 176.652 175.800 -0.197 0.000 1.220 325 F CA -0.551 57.232 58.000 -0.361 0.000 1.241 325 F CB -0.024 38.404 39.000 -0.953 0.000 1.234 325 F HN 0.233 nan 8.300 nan 0.000 0.569 326 I N 2.373 122.827 120.570 -0.194 0.000 2.411 326 I HA 0.384 4.554 4.170 0.001 0.000 0.284 326 I C -0.930 175.102 176.117 -0.141 0.000 1.012 326 I CA -0.089 61.159 61.300 -0.087 0.000 1.119 326 I CB 1.145 39.088 38.000 -0.096 0.000 1.261 326 I HN 0.311 nan 8.210 nan 0.000 0.448 327 I N 5.715 126.276 120.570 -0.016 0.000 2.529 327 I HA 0.481 4.652 4.170 0.001 0.000 0.284 327 I C -1.229 174.922 176.117 0.057 0.000 1.088 327 I CA -0.225 61.076 61.300 0.001 0.000 1.062 327 I CB 1.692 39.681 38.000 -0.018 0.000 1.218 327 I HN 0.482 nan 8.210 nan 0.000 0.442 328 D N 4.636 125.056 120.400 0.033 0.000 2.755 328 D HA 0.408 5.048 4.640 0.001 0.000 0.277 328 D C -1.248 175.071 176.300 0.032 0.000 1.261 328 D CA -0.428 53.594 54.000 0.035 0.000 0.759 328 D CB 1.768 42.583 40.800 0.025 0.000 1.279 328 D HN 0.222 nan 8.370 nan 0.000 0.420 329 L N 1.593 122.839 121.223 0.038 0.000 2.436 329 L HA 0.227 4.567 4.340 0.001 0.000 0.265 329 L C 0.940 177.858 176.870 0.080 0.000 1.168 329 L CA -0.567 54.309 54.840 0.061 0.000 0.815 329 L CB 0.495 42.589 42.059 0.058 0.000 1.109 329 L HN 0.440 nan 8.230 nan 0.000 0.462 330 H N 4.857 123.933 119.070 0.009 0.000 2.928 330 H HA 0.020 4.577 4.556 0.001 0.000 0.338 330 H C -1.747 173.568 175.328 -0.022 0.000 1.047 330 H CA -1.502 54.549 56.048 0.005 0.000 1.435 330 H CB 1.355 31.150 29.762 0.055 0.000 1.428 330 H HN 0.354 nan 8.280 nan 0.000 0.590 331 P HA -0.124 nan 4.420 nan 0.000 0.219 331 P C 0.274 177.620 177.300 0.076 0.000 1.146 331 P CA 1.353 64.478 63.100 0.041 0.000 0.808 331 P CB 0.380 32.047 31.700 -0.056 0.000 0.779 332 E N -1.844 118.469 120.200 0.189 0.000 2.476 332 E HA 0.047 4.397 4.350 0.001 0.000 0.199 332 E C 0.096 176.324 176.600 -0.620 0.000 1.021 332 E CA 0.090 56.327 56.400 -0.272 0.000 0.907 332 E CB 0.107 29.530 29.700 -0.461 0.000 0.974 332 E HN 0.461 nan 8.360 nan 0.000 0.489 333 H N 0.142 119.200 119.070 -0.020 0.000 3.078 333 H HA 0.111 4.667 4.556 0.001 0.000 0.319 333 H C 0.534 175.851 175.328 -0.018 0.000 0.995 333 H CA -0.471 55.512 56.048 -0.108 0.000 1.417 333 H CB 1.657 31.234 29.762 -0.307 0.000 1.598 333 H HN 0.018 nan 8.280 nan 0.000 0.515 334 S N 1.788 117.541 115.700 0.089 0.000 2.515 334 S HA -0.157 4.314 4.470 0.001 0.000 0.231 334 S C 1.100 175.735 174.600 0.059 0.000 0.987 334 S CA 0.707 58.946 58.200 0.064 0.000 0.936 334 S CB -0.129 63.096 63.200 0.041 0.000 0.766 334 S HN 0.608 nan 8.310 nan 0.000 0.528 335 N N 0.968 119.705 118.700 0.060 0.000 2.268 335 N HA 0.149 4.889 4.740 0.001 0.000 0.204 335 N C -0.458 175.064 175.510 0.020 0.000 1.124 335 N CA -0.203 52.867 53.050 0.034 0.000 0.838 335 N CB 0.133 38.633 38.487 0.022 0.000 0.994 335 N HN 0.325 nan 8.380 nan 0.000 0.489 336 V N 0.666 120.606 119.914 0.043 0.000 2.588 336 V HA 0.442 4.562 4.120 0.001 0.000 0.304 336 V C -0.540 175.594 176.094 0.066 0.000 1.042 336 V CA -0.923 61.396 62.300 0.032 0.000 0.877 336 V CB 2.183 34.013 31.823 0.012 0.000 0.996 336 V HN -0.062 nan 8.190 nan 0.000 0.425 337 V N 5.440 125.375 119.914 0.036 0.000 2.555 337 V HA 0.582 4.702 4.120 0.001 0.000 0.302 337 V C -0.506 175.603 176.094 0.025 0.000 1.038 337 V CA -0.651 61.670 62.300 0.035 0.000 0.887 337 V CB 1.999 33.835 31.823 0.021 0.000 0.991 337 V HN 0.575 nan 8.190 nan 0.000 0.434 338 I N 3.306 123.890 120.570 0.024 0.000 2.433 338 I HA 0.749 4.919 4.170 0.001 0.000 0.292 338 I C 0.207 176.334 176.117 0.016 0.000 1.001 338 I CA -0.636 60.670 61.300 0.010 0.000 1.119 338 I CB 1.649 39.640 38.000 -0.016 0.000 1.289 338 I HN 0.761 nan 8.210 nan 0.000 0.438 339 A N 5.188 128.036 122.820 0.047 0.000 2.363 339 A HA 0.913 5.233 4.320 0.001 0.000 0.296 339 A C -0.437 177.219 177.584 0.121 0.000 1.237 339 A CA -0.303 51.800 52.037 0.110 0.000 0.773 339 A CB 1.128 20.246 19.000 0.196 0.000 1.153 339 A HN 0.924 nan 8.150 nan 0.000 0.473 340 A N 0.932 123.658 122.820 -0.156 0.000 2.588 340 A HA 0.844 5.164 4.320 0.001 0.000 0.290 340 A C 0.664 177.942 177.584 -0.510 0.000 1.136 340 A CA -0.041 51.895 52.037 -0.168 0.000 0.681 340 A CB 0.267 19.236 19.000 -0.051 0.000 1.282 340 A HN 2.581 nan 8.150 nan 0.000 0.421 341 G N -1.141 107.515 108.800 -0.240 0.000 2.338 341 G HA2 -0.208 3.752 3.960 0.001 0.000 0.296 341 G HA3 -0.208 3.752 3.960 0.001 0.000 0.296 341 G C 0.155 174.883 174.900 -0.287 0.000 1.040 341 G CA 0.707 45.695 45.100 -0.187 0.000 1.004 341 G HN 0.987 nan 8.290 nan 0.000 0.509 342 F N 0.897 120.786 119.950 -0.102 0.000 2.771 342 F HA 0.147 4.675 4.527 0.001 0.000 0.299 342 F C 2.020 177.769 175.800 -0.086 0.000 1.177 342 F CA 0.906 58.719 58.000 -0.312 0.000 1.450 342 F CB 0.098 38.786 39.000 -0.520 0.000 1.114 342 F HN 0.359 nan 8.300 nan 0.000 0.587 343 S N 0.353 116.113 115.700 0.099 0.000 3.462 343 S HA -0.197 4.273 4.470 0.001 0.000 0.370 343 S C 1.574 176.132 174.600 -0.071 0.000 1.028 343 S CA 0.640 58.890 58.200 0.084 0.000 1.119 343 S CB -1.862 61.449 63.200 0.186 0.000 0.906 343 S HN 1.037 nan 8.310 nan 0.000 0.471 344 G N 0.574 109.183 108.800 -0.318 0.000 2.162 344 G HA2 -0.329 3.631 3.960 0.001 0.000 0.260 344 G HA3 -0.329 3.631 3.960 0.001 0.000 0.260 344 G C -0.095 174.674 174.900 -0.218 0.000 0.976 344 G CA 1.025 45.526 45.100 -1.000 0.000 0.655 344 G HN 1.588 nan 8.290 nan 0.000 0.533 345 H N -3.823 115.265 119.070 0.031 0.000 2.904 345 H HA 0.537 5.093 4.556 0.001 0.000 0.242 345 H C 1.505 177.139 175.328 0.509 0.000 1.193 345 H CA 0.456 56.642 56.048 0.231 0.000 0.946 345 H CB 0.219 30.143 29.762 0.270 0.000 2.135 345 H HN 0.325 nan 8.280 nan 0.000 0.652 346 G N -0.216 108.682 108.800 0.164 0.000 2.887 346 G HA2 -0.098 3.863 3.960 0.001 0.000 0.211 346 G HA3 -0.098 3.863 3.960 0.001 0.000 0.211 346 G C 0.918 175.805 174.900 -0.021 0.000 1.152 346 G CA -0.074 45.021 45.100 -0.008 0.000 0.769 346 G HN 0.380 nan 8.290 nan 0.000 0.541 347 F N 2.803 122.740 119.950 -0.021 0.000 2.171 347 F HA -0.097 4.430 4.527 0.001 0.000 0.300 347 F C 2.815 178.667 175.800 0.086 0.000 1.090 347 F CA 1.951 59.944 58.000 -0.012 0.000 1.293 347 F CB 0.166 39.152 39.000 -0.023 0.000 1.013 347 F HN 0.224 nan 8.300 nan 0.000 0.486 348 K N -0.835 119.621 120.400 0.093 0.000 2.211 348 K HA -0.211 4.110 4.320 0.001 0.000 0.204 348 K C 1.451 178.011 176.600 -0.068 0.000 1.047 348 K CA 1.955 58.243 56.287 0.001 0.000 0.935 348 K CB -0.985 31.387 32.500 -0.213 0.000 0.728 348 K HN 0.320 nan 8.250 nan 0.000 0.452 349 F N 2.127 122.107 119.950 0.049 0.000 2.765 349 F HA 0.098 4.625 4.527 0.001 0.000 0.302 349 F C 2.355 178.001 175.800 -0.257 0.000 1.111 349 F CA 0.337 58.300 58.000 -0.062 0.000 1.359 349 F CB 0.190 39.212 39.000 0.038 0.000 1.097 349 F HN 0.125 nan 8.300 nan 0.000 0.577 350 S N -0.133 115.441 115.700 -0.209 0.000 2.400 350 S HA -0.253 4.218 4.470 0.001 0.000 0.232 350 S C 2.245 176.612 174.600 -0.388 0.000 1.025 350 S CA 1.497 59.476 58.200 -0.369 0.000 0.993 350 S CB -1.080 61.791 63.200 -0.549 0.000 0.808 350 S HN 0.441 nan 8.310 nan 0.000 0.478 351 S N 2.169 117.468 115.700 -0.668 0.000 2.356 351 S HA 0.055 4.526 4.470 0.001 0.000 0.223 351 S C 2.164 176.476 174.600 -0.479 0.000 1.032 351 S CA 0.949 58.656 58.200 -0.821 0.000 1.005 351 S CB -1.657 60.512 63.200 -1.717 0.000 0.867 351 S HN 0.670 nan 8.310 nan 0.000 0.449 352 G N 1.249 109.805 108.800 -0.407 0.000 2.422 352 G HA2 -0.088 3.872 3.960 0.001 0.000 0.218 352 G HA3 -0.088 3.872 3.960 0.001 0.000 0.218 352 G C 1.443 176.218 174.900 -0.209 0.000 1.146 352 G CA 0.911 45.846 45.100 -0.275 0.000 0.769 352 G HN 0.471 nan 8.290 nan 0.000 0.547 353 V N 1.531 121.338 119.914 -0.178 0.000 2.407 353 V HA -0.058 4.062 4.120 0.001 0.000 0.248 353 V C 3.108 179.115 176.094 -0.146 0.000 1.055 353 V CA 1.853 64.068 62.300 -0.143 0.000 1.049 353 V CB -0.880 30.834 31.823 -0.181 0.000 0.662 353 V HN 0.433 nan 8.190 nan 0.000 0.455 354 G N -0.469 108.208 108.800 -0.206 0.000 2.418 354 G HA2 -0.309 3.652 3.960 0.001 0.000 0.217 354 G HA3 -0.309 3.652 3.960 0.001 0.000 0.217 354 G C 1.524 176.342 174.900 -0.136 0.000 1.158 354 G CA 1.017 45.997 45.100 -0.200 0.000 0.771 354 G HN 0.595 nan 8.290 nan 0.000 0.545 355 E N -0.061 120.067 120.200 -0.119 0.000 2.047 355 E HA -0.093 4.257 4.350 0.001 0.000 0.191 355 E C 2.615 179.218 176.600 0.005 0.000 0.987 355 E CA 1.066 57.438 56.400 -0.047 0.000 0.799 355 E CB -0.122 29.572 29.700 -0.010 0.000 0.752 355 E HN 0.218 nan 8.360 nan 0.000 0.449 356 V N 1.498 121.420 119.914 0.015 0.000 2.287 356 V HA -0.287 3.833 4.120 0.001 0.000 0.248 356 V C 2.499 178.607 176.094 0.023 0.000 1.053 356 V CA 1.707 64.046 62.300 0.065 0.000 1.027 356 V CB -0.487 31.369 31.823 0.055 0.000 0.646 356 V HN 0.363 nan 8.190 nan 0.000 0.447 357 L N -0.161 121.055 121.223 -0.012 0.000 2.083 357 L HA -0.172 4.168 4.340 0.001 0.000 0.209 357 L C 2.717 179.574 176.870 -0.020 0.000 1.083 357 L CA 1.809 56.640 54.840 -0.015 0.000 0.752 357 L CB -0.725 41.314 42.059 -0.034 0.000 0.899 357 L HN 0.408 nan 8.230 nan 0.000 0.433 358 S N -0.414 115.265 115.700 -0.036 0.000 2.356 358 S HA -0.239 4.232 4.470 0.001 0.000 0.223 358 S C 1.981 176.567 174.600 -0.023 0.000 1.032 358 S CA 1.489 59.664 58.200 -0.042 0.000 1.005 358 S CB -0.067 63.096 63.200 -0.063 0.000 0.867 358 S HN 0.454 nan 8.310 nan 0.000 0.449 359 Q N 0.207 120.002 119.800 -0.010 0.000 2.079 359 Q HA -0.007 4.334 4.340 0.001 0.000 0.200 359 Q C 2.355 178.356 176.000 0.002 0.000 0.974 359 Q CA 1.495 57.296 55.803 -0.004 0.000 0.840 359 Q CB -0.301 28.442 28.738 0.007 0.000 0.898 359 Q HN 0.512 nan 8.270 nan 0.000 0.430 360 L N 0.088 121.317 121.223 0.010 0.000 2.046 360 L HA -0.185 4.155 4.340 0.001 0.000 0.208 360 L C 2.474 179.350 176.870 0.010 0.000 1.077 360 L CA 1.017 55.866 54.840 0.014 0.000 0.747 360 L CB -0.520 41.553 42.059 0.022 0.000 0.896 360 L HN 0.227 nan 8.230 nan 0.000 0.432 361 A N -0.244 122.578 122.820 0.003 0.000 1.929 361 A HA -0.095 4.226 4.320 0.001 0.000 0.216 361 A C 2.202 179.787 177.584 0.002 0.000 1.176 361 A CA 1.156 53.195 52.037 0.002 0.000 0.628 361 A CB -0.458 18.538 19.000 -0.007 0.000 0.816 361 A HN 0.354 nan 8.150 nan 0.000 0.444 362 L N -0.747 120.474 121.223 -0.004 0.000 2.131 362 L HA -0.050 4.290 4.340 0.001 0.000 0.206 362 L C 2.529 179.398 176.870 -0.000 0.000 1.087 362 L CA 1.763 56.601 54.840 -0.003 0.000 0.767 362 L CB -0.300 41.752 42.059 -0.012 0.000 0.917 362 L HN 0.640 nan 8.230 nan 0.000 0.441 363 T N -5.534 109.019 114.554 -0.001 0.000 3.004 363 T HA 0.283 4.633 4.350 0.001 0.000 0.266 363 T C 1.358 176.059 174.700 0.003 0.000 0.986 363 T CA 0.485 62.584 62.100 -0.001 0.000 0.902 363 T CB 1.056 69.919 68.868 -0.008 0.000 1.118 363 T HN 0.355 nan 8.240 nan 0.000 0.522 364 G N 1.437 110.242 108.800 0.007 0.000 2.184 364 G HA2 -0.229 3.731 3.960 0.001 0.000 0.264 364 G HA3 -0.229 3.731 3.960 0.001 0.000 0.264 364 G C -0.091 174.815 174.900 0.009 0.000 0.975 364 G CA 0.569 45.676 45.100 0.011 0.000 0.642 364 G HN 0.765 nan 8.290 nan 0.000 0.536 365 K N -1.260 119.142 120.400 0.004 0.000 2.522 365 K HA 0.756 5.076 4.320 0.001 0.000 0.275 365 K C -0.934 175.666 176.600 0.000 0.000 1.006 365 K CA -0.315 55.972 56.287 0.001 0.000 0.890 365 K CB 2.181 34.676 32.500 -0.009 0.000 1.475 365 K HN 0.179 nan 8.250 nan 0.000 0.441 366 T N -0.427 114.126 114.554 -0.002 0.000 2.916 366 T HA 0.119 4.470 4.350 0.001 0.000 0.305 366 T C 0.128 174.793 174.700 -0.059 0.000 1.119 366 T CA -0.600 61.496 62.100 -0.006 0.000 1.008 366 T CB 1.413 70.317 68.868 0.060 0.000 1.129 366 T HN 0.745 nan 8.240 nan 0.000 0.480 367 E N 1.482 121.588 120.200 -0.156 0.000 2.347 367 E HA -0.037 4.314 4.350 0.001 0.000 0.196 367 E C -0.154 176.270 176.600 -0.294 0.000 1.008 367 E CA 0.631 56.887 56.400 -0.240 0.000 0.852 367 E CB -0.243 29.265 29.700 -0.320 0.000 0.783 367 E HN 0.706 nan 8.360 nan 0.000 0.505 368 H N 0.968 120.035 119.070 -0.005 0.000 2.562 368 H HA 0.143 4.699 4.556 0.001 0.000 0.352 368 H C -0.579 174.743 175.328 -0.010 0.000 1.125 368 H CA -0.465 55.582 56.048 -0.002 0.000 1.379 368 H CB 0.922 30.692 29.762 0.015 0.000 1.464 368 H HN -0.001 nan 8.280 nan 0.000 0.563 369 D N 2.919 123.374 120.400 0.091 0.000 2.336 369 D HA 0.024 4.664 4.640 0.001 0.000 0.249 369 D C 0.375 176.661 176.300 -0.022 0.000 1.213 369 D CA -0.288 53.713 54.000 0.002 0.000 0.870 369 D CB 0.197 40.972 40.800 -0.042 0.000 1.076 369 D HN 0.617 nan 8.370 nan 0.000 0.483 370 I N 0.990 121.557 120.570 -0.006 0.000 3.856 370 I HA 0.147 4.317 4.170 0.001 0.000 0.330 370 I C 1.349 177.398 176.117 -0.113 0.000 1.546 370 I CA -0.477 60.835 61.300 0.020 0.000 1.132 370 I CB 0.142 38.268 38.000 0.210 0.000 1.157 370 I HN 0.156 nan 8.210 nan 0.000 0.440 371 S N 2.570 118.161 115.700 -0.183 0.000 2.400 371 S HA -0.207 4.263 4.470 0.001 0.000 0.232 371 S C 1.936 176.356 174.600 -0.301 0.000 1.025 371 S CA 1.398 59.487 58.200 -0.186 0.000 0.993 371 S CB -0.846 62.259 63.200 -0.157 0.000 0.808 371 S HN 0.782 nan 8.310 nan 0.000 0.478 372 I N -2.752 117.475 120.570 -0.572 0.000 2.916 372 I HA 0.123 4.294 4.170 0.001 0.000 0.267 372 I C 0.800 176.530 176.117 -0.645 0.000 1.263 372 I CA 0.929 61.789 61.300 -0.733 0.000 1.471 372 I CB -0.588 36.752 38.000 -1.101 0.000 1.089 372 I HN 0.094 nan 8.210 nan 0.000 0.468 373 F N 1.076 120.911 119.950 -0.191 0.000 2.647 373 F HA 0.344 4.872 4.527 0.001 0.000 0.300 373 F C 1.380 177.135 175.800 -0.075 0.000 1.106 373 F CA -0.952 56.977 58.000 -0.119 0.000 1.313 373 F CB -0.684 38.263 39.000 -0.088 0.000 1.007 373 F HN -0.078 nan 8.300 nan 0.000 0.536 374 S N 1.279 117.001 115.700 0.037 0.000 2.546 374 S HA 0.021 4.491 4.470 0.001 0.000 0.290 374 S C 1.498 176.107 174.600 0.015 0.000 1.290 374 S CA -0.290 57.918 58.200 0.014 0.000 1.069 374 S CB 0.281 63.464 63.200 -0.028 0.000 0.846 374 S HN 0.460 nan 8.310 nan 0.000 0.495 375 I N 4.306 124.877 120.570 0.002 0.000 3.001 375 I HA -0.043 4.127 4.170 0.001 0.000 0.268 375 I C 1.058 177.158 176.117 -0.027 0.000 1.267 375 I CA 0.940 62.228 61.300 -0.019 0.000 1.472 375 I CB -0.138 37.834 38.000 -0.046 0.000 1.089 375 I HN 0.723 nan 8.210 nan 0.000 0.468 376 N N 0.484 119.170 118.700 -0.023 0.000 2.236 376 N HA 0.041 4.782 4.740 0.001 0.000 0.196 376 N C 0.033 175.531 175.510 -0.021 0.000 1.114 376 N CA -0.351 52.684 53.050 -0.025 0.000 0.859 376 N CB 0.201 38.673 38.487 -0.025 0.000 0.982 376 N HN 0.313 nan 8.380 nan 0.000 0.493 377 R N 1.038 121.527 120.500 -0.018 0.000 2.643 377 R HA 0.163 4.504 4.340 0.001 0.000 0.270 377 R C -2.056 174.240 176.300 -0.007 0.000 1.061 377 R CA -1.040 55.050 56.100 -0.017 0.000 1.107 377 R CB 0.053 30.342 30.300 -0.017 0.000 0.999 377 R HN -0.122 nan 8.270 nan 0.000 0.460 378 P HA -0.166 nan 4.420 nan 0.000 0.215 378 P C 1.036 178.340 177.300 0.006 0.000 1.157 378 P CA 1.950 65.049 63.100 -0.002 0.000 0.868 378 P CB -0.019 31.678 31.700 -0.004 0.000 0.788 379 A N -1.227 121.602 122.820 0.015 0.000 2.178 379 A HA -0.133 4.187 4.320 0.001 0.000 0.218 379 A C 2.041 179.641 177.584 0.027 0.000 1.157 379 A CA 0.993 53.046 52.037 0.026 0.000 0.689 379 A CB -1.419 17.609 19.000 0.046 0.000 0.787 379 A HN 0.135 nan 8.150 nan 0.000 0.465 380 L N -1.355 119.882 121.223 0.024 0.000 2.131 380 L HA 0.088 4.428 4.340 0.001 0.000 0.206 380 L C 0.848 177.724 176.870 0.009 0.000 1.087 380 L CA 1.581 56.433 54.840 0.021 0.000 0.767 380 L CB -0.234 41.835 42.059 0.016 0.000 0.917 380 L HN 0.450 nan 8.230 nan 0.000 0.441 381 K N 0.622 121.024 120.400 0.004 0.000 3.203 381 K HA -0.167 4.153 4.320 0.001 0.000 0.270 381 K C -0.123 176.473 176.600 -0.007 0.000 1.132 381 K CA 0.471 56.758 56.287 -0.000 0.000 0.794 381 K CB -1.251 31.251 32.500 0.003 0.000 1.270 381 K HN 0.400 nan 8.250 nan 0.000 0.491 382 E N 1.633 121.825 120.200 -0.013 0.000 2.283 382 E HA 0.479 4.830 4.350 0.001 0.000 0.271 382 E C -0.199 176.385 176.600 -0.027 0.000 1.031 382 E CA 0.416 56.801 56.400 -0.025 0.000 0.868 382 E CB 1.492 31.170 29.700 -0.037 0.000 1.094 382 E HN 0.364 nan 8.360 nan 0.000 0.401 383 S N 2.566 118.247 115.700 -0.032 0.000 2.683 383 S HA 0.520 4.991 4.470 0.001 0.000 0.269 383 S C -0.692 173.891 174.600 -0.028 0.000 1.165 383 S CA -0.916 57.268 58.200 -0.026 0.000 0.840 383 S CB 0.430 63.622 63.200 -0.013 0.000 1.169 383 S HN 0.376 nan 8.310 nan 0.000 0.490 384 L N 0.426 121.642 121.223 -0.013 0.000 2.335 384 L HA 0.668 5.009 4.340 0.001 0.000 0.268 384 L C 0.237 177.116 176.870 0.016 0.000 1.016 384 L CA -1.145 53.697 54.840 0.003 0.000 0.805 384 L CB 0.916 42.984 42.059 0.015 0.000 1.311 384 L HN 0.621 nan 8.230 nan 0.000 0.456 385 Q N 0.000 119.819 119.800 0.031 0.000 2.315 385 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 385 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481