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 1f0q_1_A DATA FIRST_RESID 6 DATA SEQUENCE MSKARVYADV NVLRPKEYWD YEALTVQWGE QDDYEVVRKV GRGKYSEVFE DATA SEQUENCE GINVNNNEKC IIKILKPVKK KKIKREIKIL QNLCGGPNIV KLLDIVRDQH DATA SEQUENCE SKTPSLIFEY VNNTDFKVLY PTLTDYDIRY YIYELLKALD YCHSQGIMHR DATA SEQUENCE DVKPHNVMID HELRKLRLID WGLAEFYHPG KEYNVRVASR YFKGPELLVD DATA SEQUENCE LQDYDYSLDM WSLGCMFAGM IFRKEPFFYG HDNHDQLVKI AKVLGTDGLN DATA SEQUENCE VYLNKYRIEL DPQLEALVGR HSRKPWLKFM NADNQHLVSP EAIDFLDKLL DATA SEQUENCE RYDHQERLTA LEAMTHPYFQ QVRAAENSR 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.496 176.300 0.327 0.000 1.140 6 M CA 0.000 55.409 55.300 0.181 0.000 0.988 6 M CB 0.000 32.661 32.600 0.101 0.000 1.302 7 S N 3.080 118.946 115.700 0.278 0.000 2.580 7 S HA 0.676 5.148 4.470 0.004 0.000 0.281 7 S C -2.023 172.738 174.600 0.268 0.000 1.129 7 S CA -0.619 57.797 58.200 0.360 0.000 0.862 7 S CB 2.235 65.775 63.200 0.567 0.000 1.090 7 S HN 0.818 nan 8.310 nan 0.000 0.451 8 K N 1.378 121.929 120.400 0.251 0.000 2.466 8 K HA 0.829 5.151 4.320 0.004 0.000 0.260 8 K C -0.974 175.741 176.600 0.191 0.000 1.011 8 K CA -0.782 55.651 56.287 0.244 0.000 0.871 8 K CB 1.878 34.492 32.500 0.189 0.000 1.404 8 K HN 0.768 nan 8.250 nan 0.000 0.450 9 A N 1.825 124.735 122.820 0.150 0.000 2.366 9 A HA 0.277 4.600 4.320 0.004 0.000 0.272 9 A C 0.394 178.024 177.584 0.077 0.000 1.135 9 A CA -0.251 51.787 52.037 0.002 0.000 0.804 9 A CB 0.397 19.256 19.000 -0.235 0.000 1.064 9 A HN 0.862 nan 8.150 nan 0.000 0.499 10 R N 0.726 121.255 120.500 0.048 0.000 2.280 10 R HA 0.062 4.404 4.340 0.004 0.000 0.207 10 R C 0.192 176.477 176.300 -0.025 0.000 1.043 10 R CA 1.224 57.338 56.100 0.023 0.000 1.006 10 R CB -0.339 29.970 30.300 0.014 0.000 0.885 10 R HN 0.731 nan 8.270 nan 0.000 0.467 11 V N -5.602 114.283 119.914 -0.047 0.000 3.147 11 V HA 0.275 4.398 4.120 0.004 0.000 0.306 11 V C -0.739 175.307 176.094 -0.080 0.000 1.209 11 V CA -1.423 60.750 62.300 -0.212 0.000 1.023 11 V CB 1.356 32.872 31.823 -0.513 0.000 1.059 11 V HN 0.294 nan 8.190 nan 0.000 0.435 12 Y N 0.059 120.360 120.300 0.002 0.000 3.617 12 Y HA -0.284 4.269 4.550 0.004 0.000 0.215 12 Y C 1.696 177.749 175.900 0.255 0.000 1.178 12 Y CA 0.894 59.001 58.100 0.012 0.000 1.517 12 Y CB -2.101 36.204 38.460 -0.258 0.000 1.457 12 Y HN 1.092 nan 8.280 nan 0.000 0.615 13 A N 0.521 123.585 122.820 0.408 0.000 1.873 13 A HA -0.174 4.148 4.320 0.004 0.000 0.215 13 A C 1.949 179.761 177.584 0.379 0.000 1.186 13 A CA 1.664 54.014 52.037 0.522 0.000 0.616 13 A CB -0.345 18.886 19.000 0.385 0.000 0.823 13 A HN 0.508 nan 8.150 nan 0.000 0.442 14 D N -0.062 120.485 120.400 0.246 0.000 2.325 14 D HA 0.073 4.716 4.640 0.004 0.000 0.234 14 D C 1.291 177.681 176.300 0.150 0.000 1.122 14 D CA 0.468 54.565 54.000 0.162 0.000 0.850 14 D CB -0.534 40.336 40.800 0.117 0.000 0.921 14 D HN 0.183 nan 8.370 nan 0.000 0.513 15 V N 1.268 121.300 119.914 0.197 0.000 2.233 15 V HA -0.273 3.849 4.120 0.004 0.000 0.247 15 V C 2.164 178.328 176.094 0.117 0.000 1.050 15 V CA 1.852 64.233 62.300 0.134 0.000 1.010 15 V CB -0.534 31.375 31.823 0.143 0.000 0.637 15 V HN 0.338 nan 8.190 nan 0.000 0.444 16 N N -0.158 118.637 118.700 0.158 0.000 2.457 16 N HA -0.041 4.701 4.740 0.004 0.000 0.180 16 N C 1.561 177.149 175.510 0.130 0.000 1.050 16 N CA 0.866 54.024 53.050 0.179 0.000 0.906 16 N CB 0.231 38.728 38.487 0.017 0.000 0.968 16 N HN 0.377 nan 8.380 nan 0.000 0.445 17 V N 0.702 120.666 119.914 0.083 0.000 3.041 17 V HA -0.046 4.076 4.120 0.004 0.000 0.260 17 V C 1.751 177.910 176.094 0.108 0.000 1.105 17 V CA 0.804 63.149 62.300 0.075 0.000 1.125 17 V CB -0.055 31.797 31.823 0.047 0.000 0.730 17 V HN 0.136 nan 8.190 nan 0.000 0.479 18 L N -0.788 120.498 121.223 0.105 0.000 2.664 18 L HA 0.354 4.696 4.340 0.004 0.000 0.233 18 L C 1.094 178.011 176.870 0.077 0.000 1.113 18 L CA 0.726 55.614 54.840 0.081 0.000 0.896 18 L CB -0.000 42.093 42.059 0.057 0.000 1.163 18 L HN 0.136 nan 8.230 nan 0.000 0.497 19 R N -0.066 120.505 120.500 0.119 0.000 2.643 19 R HA 0.439 4.782 4.340 0.004 0.000 0.272 19 R C -2.225 174.184 176.300 0.182 0.000 0.995 19 R CA -1.894 54.255 56.100 0.082 0.000 1.032 19 R CB 0.451 30.705 30.300 -0.076 0.000 1.126 19 R HN -0.111 nan 8.270 nan 0.000 0.505 20 P HA -0.061 nan 4.420 nan 0.000 0.264 20 P C 0.056 177.313 177.300 -0.072 0.000 1.183 20 P CA 0.224 63.344 63.100 0.033 0.000 0.763 20 P CB 0.588 32.291 31.700 0.005 0.000 0.807 21 K N 3.208 123.478 120.400 -0.216 0.000 2.113 21 K HA -0.223 4.099 4.320 0.004 0.000 0.208 21 K C 1.373 177.492 176.600 -0.801 0.000 1.047 21 K CA 1.410 57.250 56.287 -0.746 0.000 0.928 21 K CB 0.027 32.217 32.500 -0.517 0.000 0.716 21 K HN 0.478 nan 8.250 nan 0.000 0.446 22 E N -0.351 119.619 120.200 -0.383 0.000 2.455 22 E HA -0.236 4.116 4.350 0.004 0.000 0.202 22 E C 1.496 177.963 176.600 -0.222 0.000 1.045 22 E CA 0.935 57.171 56.400 -0.275 0.000 0.872 22 E CB -0.421 29.198 29.700 -0.136 0.000 0.792 22 E HN 0.527 nan 8.360 nan 0.000 0.542 23 Y N 1.232 121.321 120.300 -0.352 0.000 2.230 23 Y HA -0.078 4.475 4.550 0.004 0.000 0.294 23 Y C 2.018 177.767 175.900 -0.253 0.000 1.120 23 Y CA 1.530 59.527 58.100 -0.172 0.000 1.129 23 Y CB -0.133 38.332 38.460 0.008 0.000 1.040 23 Y HN 0.155 nan 8.280 nan 0.000 0.519 24 W N -0.973 120.106 121.300 -0.368 0.000 3.107 24 W HA 0.242 4.904 4.660 0.003 0.000 0.293 24 W C -0.063 176.038 176.519 -0.697 0.000 1.239 24 W CA 0.272 57.021 57.345 -0.993 0.000 1.653 24 W CB -0.495 28.671 29.460 -0.489 0.000 1.068 24 W HN 0.058 nan 8.180 nan 0.000 0.615 25 D N 2.451 122.414 120.400 -0.729 0.000 2.608 25 D HA -0.037 4.605 4.640 0.004 0.000 0.224 25 D C 1.272 177.349 176.300 -0.372 0.000 1.123 25 D CA -0.468 53.181 54.000 -0.585 0.000 1.030 25 D CB -0.669 39.642 40.800 -0.816 0.000 1.093 25 D HN 0.293 nan 8.370 nan 0.000 0.497 26 Y N 0.228 120.443 120.300 -0.142 0.000 2.384 26 Y HA -0.100 4.452 4.550 0.004 0.000 0.289 26 Y C 1.651 177.531 175.900 -0.034 0.000 1.152 26 Y CA 0.710 58.780 58.100 -0.050 0.000 1.258 26 Y CB -0.515 38.008 38.460 0.105 0.000 0.979 26 Y HN 0.181 nan 8.280 nan 0.000 0.549 27 E N 1.519 121.611 120.200 -0.180 0.000 2.051 27 E HA -0.098 4.255 4.350 0.004 0.000 0.192 27 E C 1.652 178.216 176.600 -0.061 0.000 0.991 27 E CA 0.895 57.254 56.400 -0.068 0.000 0.799 27 E CB -0.267 29.342 29.700 -0.152 0.000 0.748 27 E HN 0.523 nan 8.360 nan 0.000 0.449 28 A N 1.495 124.238 122.820 -0.127 0.000 2.810 28 A HA 0.169 4.492 4.320 0.004 0.000 0.247 28 A C 0.042 177.567 177.584 -0.099 0.000 1.576 28 A CA 0.068 52.036 52.037 -0.114 0.000 1.294 28 A CB -0.684 18.221 19.000 -0.159 0.000 0.976 28 A HN 0.109 nan 8.150 nan 0.000 0.631 29 L N -0.769 120.416 121.223 -0.063 0.000 2.322 29 L HA 0.781 5.123 4.340 0.004 0.000 0.269 29 L C -0.399 176.426 176.870 -0.075 0.000 1.012 29 L CA 0.198 54.999 54.840 -0.065 0.000 0.815 29 L CB 2.360 44.398 42.059 -0.035 0.000 1.295 29 L HN 0.038 nan 8.230 nan 0.000 0.438 30 T N 2.698 117.188 114.554 -0.107 0.000 2.965 30 T HA 0.403 4.755 4.350 0.004 0.000 0.306 30 T C -0.826 173.727 174.700 -0.245 0.000 0.991 30 T CA -0.441 61.577 62.100 -0.137 0.000 1.001 30 T CB 1.129 69.951 68.868 -0.076 0.000 0.984 30 T HN 0.385 nan 8.240 nan 0.000 0.446 31 V N 4.315 123.949 119.914 -0.467 0.000 2.529 31 V HA 0.097 4.219 4.120 0.004 0.000 0.292 31 V C 0.663 176.361 176.094 -0.659 0.000 1.028 31 V CA -0.144 61.721 62.300 -0.726 0.000 1.074 31 V CB 0.499 31.513 31.823 -1.348 0.000 0.958 31 V HN 0.762 nan 8.190 nan 0.000 0.481 32 Q N 4.708 124.294 119.800 -0.358 0.000 2.963 32 Q HA 0.137 4.479 4.340 0.004 0.000 0.262 32 Q C 0.043 176.007 176.000 -0.061 0.000 1.318 32 Q CA -0.157 55.568 55.803 -0.130 0.000 1.089 32 Q CB 0.330 29.029 28.738 -0.066 0.000 1.424 32 Q HN 0.700 nan 8.270 nan 0.000 0.560 33 W N 0.697 122.003 121.300 0.011 0.000 2.388 33 W HA 0.007 4.670 4.660 0.005 0.000 0.349 33 W C 1.011 177.542 176.519 0.021 0.000 1.254 33 W CA 0.535 57.888 57.345 0.013 0.000 1.380 33 W CB 0.264 29.732 29.460 0.013 0.000 1.224 33 W HN 0.400 nan 8.180 nan 0.000 0.613 34 G N 0.352 109.334 108.800 0.303 0.000 2.887 34 G HA2 0.362 4.324 3.960 0.004 0.000 0.277 34 G HA3 0.362 4.324 3.960 0.004 0.000 0.277 34 G C -1.358 173.644 174.900 0.170 0.000 1.346 34 G CA -0.564 44.657 45.100 0.201 0.000 1.058 34 G HN 0.232 nan 8.290 nan 0.000 0.535 35 E N -0.488 119.784 120.200 0.119 0.000 2.130 35 E HA 0.265 4.618 4.350 0.004 0.000 0.284 35 E C 1.407 178.053 176.600 0.076 0.000 1.018 35 E CA -0.166 56.272 56.400 0.062 0.000 0.817 35 E CB 1.271 30.977 29.700 0.011 0.000 1.078 35 E HN 0.447 nan 8.360 nan 0.000 0.396 36 Q N 2.528 122.361 119.800 0.054 0.000 2.152 36 Q HA -0.234 4.109 4.340 0.004 0.000 0.206 36 Q C 0.743 176.761 176.000 0.030 0.000 0.985 36 Q CA 2.106 57.940 55.803 0.051 0.000 0.863 36 Q CB -0.048 28.673 28.738 -0.028 0.000 0.904 36 Q HN 0.623 nan 8.270 nan 0.000 0.422 37 D N 0.902 121.292 120.400 -0.016 0.000 2.203 37 D HA -0.179 4.463 4.640 0.004 0.000 0.199 37 D C 1.189 177.435 176.300 -0.091 0.000 0.997 37 D CA 1.420 55.393 54.000 -0.046 0.000 0.863 37 D CB -0.195 40.575 40.800 -0.049 0.000 0.928 37 D HN 0.249 nan 8.370 nan 0.000 0.458 38 D N -0.919 119.388 120.400 -0.155 0.000 2.263 38 D HA -0.105 4.537 4.640 0.004 0.000 0.208 38 D C -0.046 175.887 176.300 -0.611 0.000 0.971 38 D CA 0.946 54.693 54.000 -0.421 0.000 0.867 38 D CB 0.078 40.505 40.800 -0.621 0.000 0.929 38 D HN 0.343 nan 8.370 nan 0.000 0.492 39 Y N 0.031 120.322 120.300 -0.015 0.000 2.499 39 Y HA 0.427 4.979 4.550 0.003 0.000 0.347 39 Y C 0.104 175.987 175.900 -0.028 0.000 0.987 39 Y CA -0.961 57.132 58.100 -0.012 0.000 1.044 39 Y CB 1.772 40.231 38.460 -0.001 0.000 1.245 39 Y HN -0.320 nan 8.280 nan 0.000 0.461 40 E N 1.391 121.668 120.200 0.129 0.000 2.275 40 E HA 0.451 4.803 4.350 0.004 0.000 0.270 40 E C -1.374 175.247 176.600 0.035 0.000 0.882 40 E CA -1.015 55.411 56.400 0.044 0.000 0.758 40 E CB 2.866 32.575 29.700 0.016 0.000 1.195 40 E HN 0.273 nan 8.360 nan 0.000 0.419 41 V N 2.875 122.768 119.914 -0.034 0.000 2.655 41 V HA -0.033 4.089 4.120 0.004 0.000 0.300 41 V C 0.695 176.796 176.094 0.011 0.000 1.044 41 V CA 0.454 62.717 62.300 -0.062 0.000 1.095 41 V CB 1.115 32.770 31.823 -0.280 0.000 0.952 41 V HN 0.650 nan 8.190 nan 0.000 0.485 42 V N 4.265 124.222 119.914 0.071 0.000 3.451 42 V HA 0.387 4.509 4.120 0.004 0.000 0.288 42 V C 0.399 176.552 176.094 0.099 0.000 1.502 42 V CA 0.036 62.377 62.300 0.069 0.000 1.026 42 V CB -0.031 31.822 31.823 0.051 0.000 0.840 42 V HN 0.925 nan 8.190 nan 0.000 0.437 43 R N 1.328 121.932 120.500 0.174 0.000 6.121 43 R HA 0.103 4.446 4.340 0.004 0.000 0.268 43 R C -1.003 175.468 176.300 0.285 0.000 0.887 43 R CA -0.442 55.770 56.100 0.188 0.000 1.615 43 R CB 0.690 31.062 30.300 0.120 0.000 1.213 43 R HN 0.235 nan 8.270 nan 0.000 0.738 44 K N 2.362 122.952 120.400 0.316 0.000 2.380 44 K HA 0.173 4.495 4.320 0.004 0.000 0.267 44 K C -0.147 176.480 176.600 0.045 0.000 0.990 44 K CA 0.238 56.621 56.287 0.160 0.000 0.946 44 K CB 1.216 33.741 32.500 0.043 0.000 0.937 44 K HN 0.341 nan 8.250 nan 0.000 0.491 45 V N 1.785 121.668 119.914 -0.052 0.000 3.432 45 V HA 0.348 4.470 4.120 0.004 0.000 0.290 45 V C 0.013 176.088 176.094 -0.030 0.000 1.591 45 V CA 0.778 63.084 62.300 0.010 0.000 1.069 45 V CB 0.407 32.287 31.823 0.095 0.000 0.892 45 V HN 1.077 nan 8.190 nan 0.000 0.436 46 G N 0.321 109.060 108.800 -0.101 0.000 2.344 46 G HA2 0.414 4.376 3.960 0.004 0.000 0.282 46 G HA3 0.414 4.376 3.960 0.004 0.000 0.282 46 G C -1.936 172.908 174.900 -0.094 0.000 1.281 46 G CA -0.637 44.429 45.100 -0.056 0.000 0.877 46 G HN 0.113 nan 8.290 nan 0.000 0.494 47 R N -0.596 119.895 120.500 -0.015 0.000 2.673 47 R HA 0.687 5.029 4.340 0.004 0.000 0.281 47 R C -0.186 176.109 176.300 -0.009 0.000 0.991 47 R CA -0.158 55.913 56.100 -0.048 0.000 0.896 47 R CB 1.617 31.871 30.300 -0.075 0.000 1.201 47 R HN 1.350 nan 8.270 nan 0.000 0.457 48 G N 2.358 111.146 108.800 -0.019 0.000 4.959 48 G HA2 0.285 4.248 3.960 0.004 0.000 0.297 48 G HA3 0.285 4.248 3.960 0.004 0.000 0.297 48 G C -0.915 173.964 174.900 -0.035 0.000 1.351 48 G CA -0.490 44.608 45.100 -0.003 0.000 1.016 48 G HN 0.540 nan 8.290 nan 0.000 0.592 49 K N -0.159 120.175 120.400 -0.110 0.000 5.934 49 K HA -0.246 4.076 4.320 0.004 0.000 0.500 49 K C -0.241 176.393 176.600 0.057 0.000 1.231 49 K CA 0.275 56.504 56.287 -0.096 0.000 1.388 49 K CB -1.755 30.718 32.500 -0.045 0.000 1.841 49 K HN 0.608 nan 8.250 nan 0.000 0.357 50 Y N -1.800 118.488 120.300 -0.021 0.000 3.790 50 Y HA -0.319 4.233 4.550 0.003 0.000 0.226 50 Y C -0.050 175.862 175.900 0.021 0.000 1.257 50 Y CA 1.211 59.312 58.100 0.002 0.000 1.765 50 Y CB -1.782 36.681 38.460 0.006 0.000 1.552 50 Y HN 0.979 nan 8.280 nan 0.000 0.650 51 S N -1.649 114.116 115.700 0.108 0.000 2.586 51 S HA 0.507 4.979 4.470 0.004 0.000 0.296 51 S C -1.082 173.544 174.600 0.044 0.000 1.120 51 S CA -1.026 57.238 58.200 0.107 0.000 0.927 51 S CB 1.955 65.235 63.200 0.134 0.000 1.114 51 S HN 0.286 nan 8.310 nan 0.000 0.453 52 E N 1.866 122.092 120.200 0.044 0.000 2.249 52 E HA 0.652 5.004 4.350 0.004 0.000 0.280 52 E C -1.044 175.464 176.600 -0.153 0.000 1.016 52 E CA -0.818 55.520 56.400 -0.103 0.000 0.830 52 E CB 1.325 30.971 29.700 -0.090 0.000 1.081 52 E HN 0.605 nan 8.360 nan 0.000 0.395 53 V N 4.784 124.477 119.914 -0.368 0.000 2.604 53 V HA 0.522 4.644 4.120 0.004 0.000 0.305 53 V C -0.900 174.920 176.094 -0.456 0.000 1.043 53 V CA -0.703 61.474 62.300 -0.205 0.000 0.888 53 V CB 0.952 32.763 31.823 -0.021 0.000 0.995 53 V HN 0.525 nan 8.190 nan 0.000 0.429 54 F N 0.679 120.709 119.950 0.132 0.000 2.603 54 F HA 0.540 5.068 4.527 0.003 0.000 0.317 54 F C 0.081 175.980 175.800 0.164 0.000 1.066 54 F CA -1.120 56.959 58.000 0.131 0.000 0.941 54 F CB 1.653 40.721 39.000 0.113 0.000 1.291 54 F HN 0.536 nan 8.300 nan 0.000 0.472 55 E N 0.996 121.413 120.200 0.362 0.000 2.152 55 E HA 0.566 4.918 4.350 0.004 0.000 0.285 55 E C -0.194 176.530 176.600 0.206 0.000 1.043 55 E CA -0.243 56.334 56.400 0.295 0.000 0.839 55 E CB 0.721 30.548 29.700 0.212 0.000 1.069 55 E HN 0.834 nan 8.360 nan 0.000 0.399 56 G N 3.747 112.661 108.800 0.192 0.000 3.107 56 G HA2 0.596 4.558 3.960 0.004 0.000 0.232 56 G HA3 0.596 4.558 3.960 0.004 0.000 0.232 56 G C -0.226 174.747 174.900 0.122 0.000 1.339 56 G CA -0.541 44.648 45.100 0.148 0.000 1.033 56 G HN 0.585 nan 8.290 nan 0.000 0.567 57 I N -1.426 119.233 120.570 0.148 0.000 4.499 57 I HA 0.419 4.591 4.170 0.004 0.000 0.204 57 I C -0.187 176.036 176.117 0.176 0.000 0.872 57 I CA -0.850 60.522 61.300 0.121 0.000 1.678 57 I CB 1.509 39.541 38.000 0.053 0.000 1.189 57 I HN 0.475 nan 8.210 nan 0.000 0.376 58 N N -1.317 117.413 118.700 0.051 0.000 3.039 58 N HA 0.247 4.989 4.740 0.004 0.000 0.257 58 N C 0.110 175.476 175.510 -0.240 0.000 1.497 58 N CA -0.463 52.546 53.050 -0.068 0.000 0.861 58 N CB 2.734 41.232 38.487 0.020 0.000 1.479 58 N HN 0.352 nan 8.380 nan 0.000 0.547 59 V N 0.175 119.867 119.914 -0.370 0.000 2.295 59 V HA -0.067 4.055 4.120 0.004 0.000 0.246 59 V C 0.385 176.386 176.094 -0.156 0.000 1.049 59 V CA 2.331 64.439 62.300 -0.321 0.000 1.024 59 V CB -0.597 31.055 31.823 -0.284 0.000 0.648 59 V HN 0.843 nan 8.190 nan 0.000 0.447 60 N N -1.663 116.979 118.700 -0.097 0.000 1.848 60 N HA 0.059 4.801 4.740 0.004 0.000 0.236 60 N C 1.035 176.527 175.510 -0.029 0.000 1.427 60 N CA 0.485 53.502 53.050 -0.056 0.000 0.732 60 N CB -0.016 38.444 38.487 -0.045 0.000 1.067 60 N HN 0.470 nan 8.380 nan 0.000 0.540 61 N N 1.810 120.499 118.700 -0.019 0.000 2.135 61 N HA -0.055 4.688 4.740 0.004 0.000 0.186 61 N C -0.446 175.068 175.510 0.005 0.000 1.027 61 N CA 0.989 54.042 53.050 0.004 0.000 0.849 61 N CB -0.244 38.258 38.487 0.027 0.000 1.002 61 N HN 0.146 nan 8.380 nan 0.000 0.425 62 N N 1.315 120.017 118.700 0.003 0.000 2.791 62 N HA -0.118 4.624 4.740 0.004 0.000 0.250 62 N C -1.153 174.368 175.510 0.018 0.000 1.082 62 N CA 0.664 53.716 53.050 0.005 0.000 0.680 62 N CB -1.508 36.977 38.487 -0.004 0.000 0.918 62 N HN 0.587 nan 8.380 nan 0.000 0.555 63 E N 0.164 120.387 120.200 0.038 0.000 2.369 63 E HA 0.369 4.721 4.350 0.004 0.000 0.270 63 E C -0.315 176.318 176.600 0.056 0.000 0.909 63 E CA -0.940 55.486 56.400 0.043 0.000 0.775 63 E CB 1.994 31.730 29.700 0.060 0.000 1.270 63 E HN 0.054 nan 8.360 nan 0.000 0.445 64 K N 0.647 121.059 120.400 0.020 0.000 2.380 64 K HA 0.176 4.498 4.320 0.004 0.000 0.267 64 K C 0.035 176.716 176.600 0.135 0.000 0.990 64 K CA -0.005 56.270 56.287 -0.019 0.000 0.946 64 K CB 0.123 32.476 32.500 -0.246 0.000 0.937 64 K HN 0.651 nan 8.250 nan 0.000 0.491 65 C N -0.426 118.995 119.300 0.201 0.000 3.214 65 C HA 0.676 5.138 4.460 0.004 0.000 0.378 65 C C -1.503 173.716 174.990 0.381 0.000 2.231 65 C CA -1.099 58.092 59.018 0.289 0.000 1.192 65 C CB 0.593 28.455 27.740 0.204 0.000 2.621 65 C HN 0.596 nan 8.230 nan 0.000 0.433 66 I N 1.554 122.302 120.570 0.297 0.000 2.571 66 I HA 0.491 4.663 4.170 0.004 0.000 0.289 66 I C -1.067 175.206 176.117 0.260 0.000 1.115 66 I CA -0.304 61.191 61.300 0.325 0.000 1.045 66 I CB 1.601 39.802 38.000 0.335 0.000 1.238 66 I HN 0.863 nan 8.210 nan 0.000 0.424 67 I N 6.417 127.153 120.570 0.277 0.000 2.355 67 I HA 0.330 4.502 4.170 0.004 0.000 0.288 67 I C -0.276 176.061 176.117 0.366 0.000 0.999 67 I CA -0.465 60.975 61.300 0.234 0.000 1.163 67 I CB 0.949 39.058 38.000 0.182 0.000 1.316 67 I HN 0.543 nan 8.210 nan 0.000 0.454 68 K N 9.112 129.705 120.400 0.322 0.000 2.414 68 K HA 0.427 4.749 4.320 0.004 0.000 0.251 68 K C -1.006 175.766 176.600 0.285 0.000 1.037 68 K CA -0.588 55.903 56.287 0.340 0.000 0.980 68 K CB 0.628 33.410 32.500 0.471 0.000 1.280 68 K HN 0.657 nan 8.250 nan 0.000 0.451 69 I N 6.209 126.973 120.570 0.322 0.000 2.329 69 I HA 0.009 4.181 4.170 0.004 0.000 0.295 69 I C 0.595 176.836 176.117 0.206 0.000 1.109 69 I CA -0.531 60.935 61.300 0.276 0.000 1.297 69 I CB 0.235 38.424 38.000 0.315 0.000 1.433 69 I HN 0.396 nan 8.210 nan 0.000 0.509 70 L N 5.951 127.286 121.223 0.188 0.000 2.536 70 L HA -0.053 4.289 4.340 0.004 0.000 0.294 70 L C 0.716 177.671 176.870 0.141 0.000 1.257 70 L CA 0.816 55.752 54.840 0.162 0.000 0.850 70 L CB -0.273 41.875 42.059 0.148 0.000 1.105 70 L HN 0.621 nan 8.230 nan 0.000 0.517 71 K N 4.994 125.484 120.400 0.149 0.000 2.268 71 K HA 0.241 4.563 4.320 0.004 0.000 0.276 71 K C -1.998 174.667 176.600 0.110 0.000 1.080 71 K CA -1.612 54.764 56.287 0.148 0.000 0.910 71 K CB 0.741 33.389 32.500 0.248 0.000 1.163 71 K HN 0.302 nan 8.250 nan 0.000 0.465 72 P HA -0.213 nan 4.420 nan 0.000 0.214 72 P C -0.362 176.957 177.300 0.033 0.000 0.970 72 P CA 0.433 63.573 63.100 0.065 0.000 1.047 72 P CB 0.114 31.851 31.700 0.061 0.000 1.015 73 V N 3.408 123.330 119.914 0.014 0.000 3.302 73 V HA 0.450 4.573 4.120 0.004 0.000 0.304 73 V C 0.472 176.570 176.094 0.005 0.000 1.209 73 V CA -1.019 61.260 62.300 -0.035 0.000 1.032 73 V CB 1.872 33.638 31.823 -0.095 0.000 1.219 73 V HN 0.124 nan 8.190 nan 0.000 0.469 74 K N 1.087 121.487 120.400 0.001 0.000 2.319 74 K HA 0.164 4.486 4.320 0.004 0.000 0.265 74 K C 0.985 177.619 176.600 0.057 0.000 1.000 74 K CA 0.670 56.977 56.287 0.033 0.000 0.943 74 K CB 0.236 32.756 32.500 0.034 0.000 0.950 74 K HN 0.593 nan 8.250 nan 0.000 0.485 75 K N 2.133 122.579 120.400 0.076 0.000 2.281 75 K HA -0.222 4.100 4.320 0.004 0.000 0.203 75 K C 1.475 178.139 176.600 0.106 0.000 1.046 75 K CA 1.568 57.914 56.287 0.099 0.000 0.938 75 K CB 0.113 32.675 32.500 0.104 0.000 0.737 75 K HN 0.464 nan 8.250 nan 0.000 0.458 76 K N 0.968 121.434 120.400 0.109 0.000 1.985 76 K HA -0.156 4.167 4.320 0.004 0.000 0.210 76 K C 1.758 178.438 176.600 0.133 0.000 1.047 76 K CA 1.575 57.961 56.287 0.163 0.000 0.932 76 K CB 0.054 32.647 32.500 0.155 0.000 0.716 76 K HN 0.028 nan 8.250 nan 0.000 0.439 77 K N 0.425 120.860 120.400 0.059 0.000 2.283 77 K HA -0.079 4.243 4.320 0.004 0.000 0.202 77 K C 1.999 178.593 176.600 -0.010 0.000 1.048 77 K CA 0.722 57.004 56.287 -0.009 0.000 0.948 77 K CB 0.004 32.493 32.500 -0.018 0.000 0.742 77 K HN 0.277 nan 8.250 nan 0.000 0.458 78 I N 1.256 121.847 120.570 0.036 0.000 2.353 78 I HA -0.183 3.989 4.170 0.004 0.000 0.248 78 I C 1.903 178.038 176.117 0.030 0.000 1.119 78 I CA 1.277 62.606 61.300 0.048 0.000 1.417 78 I CB -0.776 37.273 38.000 0.083 0.000 1.078 78 I HN 0.087 nan 8.210 nan 0.000 0.421 79 K N 0.593 121.023 120.400 0.050 0.000 2.057 79 K HA -0.146 4.176 4.320 0.004 0.000 0.206 79 K C 2.280 178.898 176.600 0.031 0.000 1.050 79 K CA 1.027 57.354 56.287 0.067 0.000 0.935 79 K CB -0.146 32.454 32.500 0.168 0.000 0.715 79 K HN 0.129 nan 8.250 nan 0.000 0.439 80 R N 1.460 121.876 120.500 -0.141 0.000 2.097 80 R HA -0.227 4.115 4.340 0.004 0.000 0.236 80 R C 2.240 178.450 176.300 -0.151 0.000 1.135 80 R CA 2.078 57.902 56.100 -0.460 0.000 0.934 80 R CB -0.156 29.662 30.300 -0.803 0.000 0.846 80 R HN 0.227 nan 8.270 nan 0.000 0.431 81 E N 0.091 120.245 120.200 -0.078 0.000 2.058 81 E HA -0.219 4.133 4.350 0.004 0.000 0.194 81 E C 2.064 178.687 176.600 0.038 0.000 0.997 81 E CA 1.735 58.145 56.400 0.017 0.000 0.801 81 E CB -0.109 29.636 29.700 0.075 0.000 0.746 81 E HN 0.419 nan 8.360 nan 0.000 0.450 82 I N 0.608 121.194 120.570 0.026 0.000 2.142 82 I HA -0.278 3.895 4.170 0.004 0.000 0.240 82 I C 2.580 178.698 176.117 0.002 0.000 1.078 82 I CA 1.095 62.400 61.300 0.009 0.000 1.343 82 I CB -0.291 37.691 38.000 -0.030 0.000 1.046 82 I HN 0.044 nan 8.210 nan 0.000 0.405 83 K N 1.686 122.105 120.400 0.031 0.000 2.020 83 K HA -0.162 4.161 4.320 0.004 0.000 0.212 83 K C 1.861 178.500 176.600 0.065 0.000 1.050 83 K CA 1.839 58.169 56.287 0.071 0.000 0.929 83 K CB -0.589 32.025 32.500 0.189 0.000 0.714 83 K HN 0.270 nan 8.250 nan 0.000 0.443 84 I N 0.274 120.868 120.570 0.040 0.000 2.208 84 I HA -0.291 3.881 4.170 0.004 0.000 0.245 84 I C 2.136 178.135 176.117 -0.197 0.000 1.097 84 I CA 1.145 62.365 61.300 -0.134 0.000 1.363 84 I CB -0.221 37.631 38.000 -0.246 0.000 1.051 84 I HN 0.126 nan 8.210 nan 0.000 0.413 85 L N -0.106 121.025 121.223 -0.153 0.000 2.141 85 L HA -0.224 4.118 4.340 0.004 0.000 0.209 85 L C 2.568 179.377 176.870 -0.103 0.000 1.094 85 L CA 1.310 56.041 54.840 -0.182 0.000 0.763 85 L CB -0.436 41.613 42.059 -0.016 0.000 0.908 85 L HN 0.301 nan 8.230 nan 0.000 0.437 86 Q N -0.529 119.240 119.800 -0.051 0.000 2.172 86 Q HA -0.122 4.220 4.340 0.004 0.000 0.200 86 Q C 1.907 177.912 176.000 0.008 0.000 0.964 86 Q CA 1.023 56.814 55.803 -0.020 0.000 0.855 86 Q CB 0.034 28.762 28.738 -0.016 0.000 0.918 86 Q HN 0.520 nan 8.270 nan 0.000 0.444 87 N N 0.424 119.128 118.700 0.006 0.000 2.270 87 N HA -0.070 4.672 4.740 0.004 0.000 0.181 87 N C 1.472 177.053 175.510 0.118 0.000 1.016 87 N CA 0.951 54.062 53.050 0.101 0.000 0.870 87 N CB 0.097 38.618 38.487 0.058 0.000 0.979 87 N HN 0.252 nan 8.380 nan 0.000 0.431 88 L N 0.334 121.553 121.223 -0.007 0.000 2.592 88 L HA 0.187 4.529 4.340 0.004 0.000 0.227 88 L C 0.757 177.619 176.870 -0.013 0.000 1.127 88 L CA -0.375 54.486 54.840 0.035 0.000 0.884 88 L CB 0.062 41.944 42.059 -0.296 0.000 1.065 88 L HN 0.060 nan 8.230 nan 0.000 0.457 89 C N 1.746 121.029 119.300 -0.028 0.000 2.662 89 C HA 0.402 4.864 4.460 0.004 0.000 0.402 89 C C 1.681 176.645 174.990 -0.044 0.000 1.397 89 C CA 0.743 59.738 59.018 -0.039 0.000 1.575 89 C CB -1.269 26.463 27.740 -0.012 0.000 2.406 89 C HN 0.851 nan 8.230 nan 0.000 0.609 90 G N 4.433 113.167 108.800 -0.110 0.000 2.391 90 G HA2 -0.040 3.923 3.960 0.004 0.000 0.204 90 G HA3 -0.040 3.923 3.960 0.004 0.000 0.204 90 G C 0.598 175.294 174.900 -0.340 0.000 1.012 90 G CA 0.077 45.087 45.100 -0.150 0.000 0.651 90 G HN 1.453 nan 8.290 nan 0.000 0.494 91 G N 2.110 110.529 108.800 -0.635 0.000 2.562 91 G HA2 0.438 4.401 3.960 0.004 0.000 0.233 91 G HA3 0.438 4.401 3.960 0.004 0.000 0.233 91 G C -1.381 173.132 174.900 -0.644 0.000 1.266 91 G CA 0.296 44.579 45.100 -1.362 0.000 0.852 91 G HN 0.420 nan 8.290 nan 0.000 0.581 92 P HA -0.004 nan 4.420 nan 0.000 0.262 92 P C -0.130 177.067 177.300 -0.172 0.000 1.199 92 P CA 0.062 63.011 63.100 -0.252 0.000 0.763 92 P CB 0.440 32.023 31.700 -0.195 0.000 0.790 93 N N 0.617 119.247 118.700 -0.118 0.000 2.741 93 N HA -0.166 4.577 4.740 0.004 0.000 0.251 93 N C -0.051 175.442 175.510 -0.028 0.000 1.112 93 N CA 0.928 53.938 53.050 -0.067 0.000 0.750 93 N CB -1.796 36.649 38.487 -0.071 0.000 1.119 93 N HN 0.549 nan 8.380 nan 0.000 0.561 94 I N 0.313 120.855 120.570 -0.046 0.000 2.428 94 I HA 0.214 4.386 4.170 0.004 0.000 0.296 94 I C 1.032 177.153 176.117 0.006 0.000 0.985 94 I CA -0.873 60.438 61.300 0.019 0.000 1.260 94 I CB 1.767 39.719 38.000 -0.079 0.000 1.389 94 I HN -0.210 nan 8.210 nan 0.000 0.484 95 V N 7.093 127.052 119.914 0.075 0.000 2.617 95 V HA -0.025 4.097 4.120 0.004 0.000 0.304 95 V C 0.204 176.339 176.094 0.068 0.000 1.040 95 V CA 0.314 62.642 62.300 0.047 0.000 1.149 95 V CB 0.325 32.139 31.823 -0.016 0.000 0.914 95 V HN 0.630 nan 8.190 nan 0.000 0.487 96 K N 6.275 126.747 120.400 0.120 0.000 2.240 96 K HA 0.399 4.721 4.320 0.004 0.000 0.271 96 K C -0.705 176.032 176.600 0.229 0.000 1.018 96 K CA -0.720 55.641 56.287 0.123 0.000 0.874 96 K CB 1.583 34.121 32.500 0.064 0.000 1.098 96 K HN 0.524 nan 8.250 nan 0.000 0.458 97 L N 4.457 125.784 121.223 0.174 0.000 2.360 97 L HA 0.056 4.398 4.340 0.004 0.000 0.276 97 L C 0.229 177.071 176.870 -0.047 0.000 1.121 97 L CA 0.294 55.146 54.840 0.020 0.000 0.845 97 L CB 0.488 42.532 42.059 -0.025 0.000 1.143 97 L HN 0.661 nan 8.230 nan 0.000 0.452 98 L N 3.426 124.582 121.223 -0.113 0.000 2.316 98 L HA 0.378 4.720 4.340 0.004 0.000 0.207 98 L C 0.548 177.385 176.870 -0.055 0.000 1.070 98 L CA 0.853 55.665 54.840 -0.046 0.000 0.820 98 L CB -0.171 41.888 42.059 0.001 0.000 0.992 98 L HN 0.681 nan 8.230 nan 0.000 0.466 99 D N -2.075 118.227 120.400 -0.163 0.000 2.626 99 D HA 0.374 5.016 4.640 0.004 0.000 0.278 99 D C -1.387 174.809 176.300 -0.172 0.000 1.211 99 D CA -0.338 53.599 54.000 -0.105 0.000 0.903 99 D CB 2.922 43.710 40.800 -0.019 0.000 1.408 99 D HN -0.284 nan 8.370 nan 0.000 0.454 100 I N 3.089 123.620 120.570 -0.066 0.000 2.834 100 I HA 0.085 4.257 4.170 0.004 0.000 0.276 100 I C -0.219 175.993 176.117 0.159 0.000 1.522 100 I CA -0.351 60.927 61.300 -0.037 0.000 0.858 100 I CB 0.306 38.239 38.000 -0.112 0.000 1.585 100 I HN 0.238 nan 8.210 nan 0.000 0.574 101 V N 3.709 123.725 119.914 0.170 0.000 3.766 101 V HA 0.547 4.669 4.120 0.004 0.000 0.286 101 V C 0.823 177.125 176.094 0.347 0.000 1.055 101 V CA -0.402 62.055 62.300 0.262 0.000 1.060 101 V CB 0.473 32.393 31.823 0.162 0.000 1.210 101 V HN 0.593 nan 8.190 nan 0.000 0.457 102 R N -0.001 120.559 120.500 0.100 0.000 2.608 102 R HA 0.310 4.653 4.340 0.004 0.000 0.255 102 R C -0.649 175.608 176.300 -0.071 0.000 1.086 102 R CA -0.571 55.438 56.100 -0.151 0.000 1.125 102 R CB 0.839 30.875 30.300 -0.441 0.000 1.193 102 R HN 1.045 nan 8.270 nan 0.000 0.553 103 D N 1.196 121.545 120.400 -0.086 0.000 2.346 103 D HA -0.018 4.625 4.640 0.004 0.000 0.267 103 D C 0.477 176.692 176.300 -0.142 0.000 1.320 103 D CA 0.388 54.370 54.000 -0.030 0.000 0.951 103 D CB 0.781 41.604 40.800 0.039 0.000 1.079 103 D HN 0.226 nan 8.370 nan 0.000 0.509 104 Q N 2.347 121.937 119.800 -0.349 0.000 1.967 104 Q HA -0.123 4.219 4.340 0.004 0.000 0.202 104 Q C 1.162 176.996 176.000 -0.277 0.000 0.985 104 Q CA 1.893 57.476 55.803 -0.368 0.000 0.839 104 Q CB -0.393 28.044 28.738 -0.501 0.000 0.906 104 Q HN 0.747 nan 8.270 nan 0.000 0.423 105 H N -0.339 118.724 119.070 -0.012 0.000 3.680 105 H HA 0.305 4.863 4.556 0.003 0.000 0.309 105 H C 0.453 175.781 175.328 -0.001 0.000 1.026 105 H CA 0.318 56.363 56.048 -0.005 0.000 1.225 105 H CB -0.918 28.846 29.762 0.004 0.000 1.818 105 H HN 0.200 nan 8.280 nan 0.000 1.081 106 S N -1.573 114.311 115.700 0.307 0.000 2.677 106 S HA 0.376 4.848 4.470 0.004 0.000 0.304 106 S C 0.331 175.013 174.600 0.138 0.000 1.108 106 S CA -0.681 57.606 58.200 0.145 0.000 0.944 106 S CB 2.585 65.831 63.200 0.077 0.000 1.127 106 S HN 0.587 nan 8.310 nan 0.000 0.511 107 K N -1.090 119.360 120.400 0.083 0.000 3.414 107 K HA -0.281 4.041 4.320 0.004 0.000 0.270 107 K C 0.709 177.362 176.600 0.089 0.000 1.027 107 K CA 2.299 58.628 56.287 0.070 0.000 0.929 107 K CB -1.423 31.110 32.500 0.055 0.000 1.577 107 K HN 0.846 nan 8.250 nan 0.000 0.439 108 T N -1.253 113.377 114.554 0.128 0.000 2.864 108 T HA 0.512 4.865 4.350 0.004 0.000 0.289 108 T C -2.967 171.838 174.700 0.174 0.000 1.082 108 T CA -2.191 59.995 62.100 0.143 0.000 1.009 108 T CB 2.452 71.403 68.868 0.139 0.000 1.234 108 T HN -0.175 nan 8.240 nan 0.000 0.526 109 P HA 0.575 nan 4.420 nan 0.000 0.289 109 P C -1.320 176.098 177.300 0.196 0.000 1.300 109 P CA -0.680 62.548 63.100 0.214 0.000 0.828 109 P CB 1.451 33.359 31.700 0.348 0.000 1.235 110 S N -0.251 115.546 115.700 0.161 0.000 2.557 110 S HA 0.477 4.949 4.470 0.004 0.000 0.291 110 S C -0.214 174.386 174.600 -0.001 0.000 1.116 110 S CA -0.614 57.654 58.200 0.112 0.000 0.992 110 S CB 0.572 63.839 63.200 0.112 0.000 1.028 110 S HN 0.233 nan 8.310 nan 0.000 0.484 111 L N 3.641 124.836 121.223 -0.046 0.000 2.276 111 L HA 0.492 4.834 4.340 0.004 0.000 0.286 111 L C -0.593 175.942 176.870 -0.559 0.000 1.061 111 L CA -0.651 53.995 54.840 -0.322 0.000 0.807 111 L CB 0.413 42.290 42.059 -0.304 0.000 1.177 111 L HN 0.417 nan 8.230 nan 0.000 0.429 112 I N 3.373 123.532 120.570 -0.685 0.000 2.354 112 I HA 0.388 4.560 4.170 0.004 0.000 0.292 112 I C -0.008 175.682 176.117 -0.711 0.000 0.989 112 I CA -0.101 60.829 61.300 -0.617 0.000 1.188 112 I CB 1.030 38.593 38.000 -0.729 0.000 1.342 112 I HN 0.411 nan 8.210 nan 0.000 0.457 113 F N 3.484 123.421 119.950 -0.021 0.000 2.747 113 F HA 0.508 5.037 4.527 0.003 0.000 0.376 113 F C 0.874 176.702 175.800 0.046 0.000 1.256 113 F CA -0.769 57.242 58.000 0.018 0.000 1.121 113 F CB 0.392 39.414 39.000 0.035 0.000 1.654 113 F HN 0.298 nan 8.300 nan 0.000 0.491 114 E N -0.768 119.608 120.200 0.293 0.000 2.221 114 E HA 0.181 4.533 4.350 0.004 0.000 0.268 114 E C -1.697 175.031 176.600 0.212 0.000 0.933 114 E CA -0.995 55.529 56.400 0.207 0.000 0.809 114 E CB 1.804 31.595 29.700 0.150 0.000 1.190 114 E HN 0.366 nan 8.360 nan 0.000 0.406 115 Y N 1.586 121.951 120.300 0.107 0.000 2.544 115 Y HA 0.050 4.602 4.550 0.003 0.000 0.330 115 Y C -0.508 175.436 175.900 0.074 0.000 1.136 115 Y CA 0.099 58.255 58.100 0.093 0.000 1.417 115 Y CB 0.405 38.913 38.460 0.081 0.000 1.229 115 Y HN 0.098 nan 8.280 nan 0.000 0.532 116 V N 7.773 127.256 119.914 -0.718 0.000 2.334 116 V HA 0.121 4.243 4.120 0.004 0.000 0.281 116 V C 0.077 175.674 176.094 -0.829 0.000 1.016 116 V CA -1.289 60.711 62.300 -0.500 0.000 0.832 116 V CB 1.042 32.658 31.823 -0.344 0.000 0.999 116 V HN 0.794 nan 8.190 nan 0.000 0.439 117 N N 5.373 123.840 118.700 -0.389 0.000 2.438 117 N HA 0.047 4.790 4.740 0.004 0.000 0.267 117 N C -0.026 175.383 175.510 -0.168 0.000 1.222 117 N CA -0.037 52.917 53.050 -0.161 0.000 0.930 117 N CB 0.561 39.108 38.487 0.100 0.000 1.083 117 N HN 0.943 nan 8.380 nan 0.000 0.476 118 N N 1.821 120.426 118.700 -0.159 0.000 2.456 118 N HA 0.257 4.999 4.740 0.004 0.000 0.288 118 N C -1.039 174.450 175.510 -0.035 0.000 1.059 118 N CA -0.467 52.514 53.050 -0.114 0.000 0.946 118 N CB 1.547 39.951 38.487 -0.138 0.000 1.150 118 N HN 0.172 nan 8.380 nan 0.000 0.479 119 T N 0.165 114.697 114.554 -0.038 0.000 2.916 119 T HA 0.170 4.523 4.350 0.004 0.000 0.292 119 T C -1.368 173.319 174.700 -0.022 0.000 1.064 119 T CA -0.599 61.496 62.100 -0.008 0.000 1.011 119 T CB 1.611 70.493 68.868 0.024 0.000 1.152 119 T HN 0.568 nan 8.240 nan 0.000 0.510 120 D N 1.120 121.504 120.400 -0.027 0.000 2.274 120 D HA 0.181 4.824 4.640 0.004 0.000 0.239 120 D C 0.813 177.058 176.300 -0.091 0.000 1.104 120 D CA -0.991 52.963 54.000 -0.078 0.000 0.840 120 D CB 0.686 41.414 40.800 -0.120 0.000 1.100 120 D HN 0.499 nan 8.370 nan 0.000 0.477 121 F N 3.143 122.917 119.950 -0.293 0.000 2.604 121 F HA 0.183 4.712 4.527 0.003 0.000 0.298 121 F C 1.483 176.982 175.800 -0.501 0.000 1.131 121 F CA 0.196 57.792 58.000 -0.673 0.000 1.457 121 F CB 0.093 38.300 39.000 -1.322 0.000 1.095 121 F HN 0.125 nan 8.300 nan 0.000 0.574 122 K N 0.866 120.773 120.400 -0.822 0.000 2.365 122 K HA 0.087 4.409 4.320 0.004 0.000 0.197 122 K C 1.695 178.138 176.600 -0.262 0.000 1.042 122 K CA 1.150 57.065 56.287 -0.620 0.000 0.987 122 K CB 0.067 32.162 32.500 -0.674 0.000 0.779 122 K HN 0.427 nan 8.250 nan 0.000 0.484 123 V N -3.147 116.659 119.914 -0.180 0.000 3.371 123 V HA 0.169 4.291 4.120 0.004 0.000 0.246 123 V C 1.635 177.722 176.094 -0.012 0.000 1.303 123 V CA -0.099 62.155 62.300 -0.077 0.000 1.156 123 V CB -0.356 31.425 31.823 -0.070 0.000 0.929 123 V HN 0.047 nan 8.190 nan 0.000 0.459 124 L N 0.588 121.818 121.223 0.010 0.000 1.961 124 L HA 0.031 4.373 4.340 0.004 0.000 0.209 124 L C 2.551 179.504 176.870 0.138 0.000 1.075 124 L CA 2.445 57.316 54.840 0.053 0.000 0.749 124 L CB -1.285 40.834 42.059 0.101 0.000 0.890 124 L HN 0.348 nan 8.230 nan 0.000 0.433 125 Y N 0.356 120.635 120.300 -0.034 0.000 2.062 125 Y HA -0.220 4.332 4.550 0.004 0.000 0.273 125 Y C -0.104 175.792 175.900 -0.006 0.000 1.206 125 Y CA 2.099 60.197 58.100 -0.003 0.000 1.125 125 Y CB -2.663 35.842 38.460 0.076 0.000 0.951 125 Y HN 0.321 nan 8.280 nan 0.000 0.501 126 P HA -0.114 nan 4.420 nan 0.000 0.223 126 P C 1.429 178.780 177.300 0.085 0.000 1.144 126 P CA 2.325 65.486 63.100 0.102 0.000 0.783 126 P CB -0.215 31.524 31.700 0.064 0.000 0.771 127 T N -4.861 109.728 114.554 0.060 0.000 3.037 127 T HA 0.134 4.486 4.350 0.004 0.000 0.251 127 T C 0.711 175.443 174.700 0.054 0.000 1.079 127 T CA -0.104 62.029 62.100 0.054 0.000 1.067 127 T CB -0.769 68.119 68.868 0.033 0.000 0.948 127 T HN -0.094 nan 8.240 nan 0.000 0.496 128 L N 3.749 124.977 121.223 0.008 0.000 2.525 128 L HA 0.222 4.565 4.340 0.004 0.000 0.278 128 L C 1.167 178.078 176.870 0.069 0.000 1.218 128 L CA -0.215 54.636 54.840 0.018 0.000 0.878 128 L CB 0.258 42.292 42.059 -0.042 0.000 1.127 128 L HN 0.400 nan 8.230 nan 0.000 0.492 129 T N -2.442 112.182 114.554 0.116 0.000 2.902 129 T HA 0.046 4.398 4.350 0.004 0.000 0.280 129 T C 0.914 175.641 174.700 0.045 0.000 0.992 129 T CA -0.714 61.447 62.100 0.102 0.000 1.015 129 T CB 1.486 70.433 68.868 0.132 0.000 1.044 129 T HN 0.708 nan 8.240 nan 0.000 0.520 130 D N -0.348 120.053 120.400 0.002 0.000 2.172 130 D HA -0.253 4.390 4.640 0.004 0.000 0.196 130 D C 1.292 177.593 176.300 0.002 0.000 0.999 130 D CA 1.626 55.603 54.000 -0.038 0.000 0.856 130 D CB -0.181 40.594 40.800 -0.041 0.000 0.934 130 D HN 0.726 nan 8.370 nan 0.000 0.453 131 Y N 1.095 121.355 120.300 -0.066 0.000 2.365 131 Y HA -0.046 4.506 4.550 0.004 0.000 0.293 131 Y C 1.896 177.775 175.900 -0.035 0.000 1.119 131 Y CA 1.244 59.291 58.100 -0.088 0.000 1.203 131 Y CB 0.022 38.421 38.460 -0.102 0.000 1.026 131 Y HN -0.122 nan 8.280 nan 0.000 0.549 132 D N 0.539 121.016 120.400 0.127 0.000 2.144 132 D HA -0.206 4.436 4.640 0.004 0.000 0.199 132 D C 2.204 178.565 176.300 0.101 0.000 0.984 132 D CA 1.762 55.842 54.000 0.133 0.000 0.834 132 D CB -0.155 40.833 40.800 0.313 0.000 0.955 132 D HN 0.445 nan 8.370 nan 0.000 0.465 133 I N 1.027 121.641 120.570 0.074 0.000 2.090 133 I HA -0.276 3.897 4.170 0.004 0.000 0.236 133 I C 2.587 178.785 176.117 0.134 0.000 1.064 133 I CA 1.139 62.506 61.300 0.112 0.000 1.324 133 I CB -0.309 37.742 38.000 0.086 0.000 1.044 133 I HN -0.114 nan 8.210 nan 0.000 0.399 134 R N -0.114 120.378 120.500 -0.014 0.000 2.119 134 R HA -0.281 4.061 4.340 0.004 0.000 0.246 134 R C 2.402 178.708 176.300 0.011 0.000 1.146 134 R CA 2.254 58.290 56.100 -0.108 0.000 0.962 134 R CB -0.878 29.015 30.300 -0.679 0.000 0.863 134 R HN 0.394 nan 8.270 nan 0.000 0.442 135 Y N 0.299 120.365 120.300 -0.391 0.000 2.145 135 Y HA -0.266 4.287 4.550 0.004 0.000 0.286 135 Y C 1.779 177.571 175.900 -0.181 0.000 1.145 135 Y CA 1.389 59.244 58.100 -0.409 0.000 1.148 135 Y CB -0.310 37.756 38.460 -0.657 0.000 0.981 135 Y HN -0.011 nan 8.280 nan 0.000 0.507 136 Y N -0.570 119.646 120.300 -0.140 0.000 2.286 136 Y HA -0.137 4.416 4.550 0.004 0.000 0.293 136 Y C 2.494 178.319 175.900 -0.126 0.000 1.124 136 Y CA 0.705 58.685 58.100 -0.200 0.000 1.178 136 Y CB -0.539 37.884 38.460 -0.062 0.000 1.010 136 Y HN 0.093 nan 8.280 nan 0.000 0.536 137 I N -1.048 119.625 120.570 0.171 0.000 2.286 137 I HA -0.340 3.832 4.170 0.004 0.000 0.248 137 I C 2.171 178.266 176.117 -0.036 0.000 1.115 137 I CA 1.583 62.977 61.300 0.156 0.000 1.392 137 I CB -1.237 36.999 38.000 0.394 0.000 1.065 137 I HN 0.235 nan 8.210 nan 0.000 0.418 138 Y N 2.457 122.609 120.300 -0.246 0.000 2.089 138 Y HA -0.242 4.311 4.550 0.004 0.000 0.282 138 Y C 2.630 178.301 175.900 -0.381 0.000 1.139 138 Y CA 1.773 59.552 58.100 -0.535 0.000 1.123 138 Y CB -0.196 38.007 38.460 -0.428 0.000 0.980 138 Y HN 0.132 nan 8.280 nan 0.000 0.493 139 E N -0.033 119.999 120.200 -0.280 0.000 2.118 139 E HA -0.226 4.126 4.350 0.004 0.000 0.195 139 E C 2.190 178.645 176.600 -0.241 0.000 0.992 139 E CA 1.334 57.553 56.400 -0.302 0.000 0.804 139 E CB -0.708 28.808 29.700 -0.307 0.000 0.741 139 E HN 0.474 nan 8.360 nan 0.000 0.458 140 L N 0.659 121.770 121.223 -0.187 0.000 2.093 140 L HA -0.096 4.247 4.340 0.004 0.000 0.208 140 L C 2.223 178.972 176.870 -0.202 0.000 1.085 140 L CA 1.277 56.020 54.840 -0.162 0.000 0.755 140 L CB -0.540 41.446 42.059 -0.122 0.000 0.904 140 L HN 0.050 nan 8.230 nan 0.000 0.435 141 L N -0.578 120.483 121.223 -0.270 0.000 2.046 141 L HA -0.252 4.091 4.340 0.004 0.000 0.208 141 L C 2.572 179.266 176.870 -0.293 0.000 1.077 141 L CA 1.566 56.230 54.840 -0.295 0.000 0.747 141 L CB -0.497 41.298 42.059 -0.439 0.000 0.896 141 L HN 0.249 nan 8.230 nan 0.000 0.432 142 K N -0.260 119.915 120.400 -0.374 0.000 2.103 142 K HA -0.161 4.162 4.320 0.004 0.000 0.207 142 K C 2.170 178.683 176.600 -0.144 0.000 1.048 142 K CA 1.360 57.473 56.287 -0.290 0.000 0.930 142 K CB -0.259 32.044 32.500 -0.330 0.000 0.716 142 K HN 0.316 nan 8.250 nan 0.000 0.444 143 A N 1.019 123.759 122.820 -0.133 0.000 1.929 143 A HA -0.071 4.252 4.320 0.004 0.000 0.216 143 A C 2.073 179.649 177.584 -0.014 0.000 1.176 143 A CA 1.054 53.066 52.037 -0.041 0.000 0.628 143 A CB -0.427 18.550 19.000 -0.039 0.000 0.816 143 A HN 0.129 nan 8.150 nan 0.000 0.444 144 L N -0.730 120.415 121.223 -0.131 0.000 2.044 144 L HA -0.141 4.201 4.340 0.004 0.000 0.205 144 L C 2.343 179.024 176.870 -0.316 0.000 1.075 144 L CA 1.644 56.308 54.840 -0.294 0.000 0.747 144 L CB -0.473 41.414 42.059 -0.287 0.000 0.903 144 L HN 0.421 nan 8.230 nan 0.000 0.435 145 D N -1.030 119.302 120.400 -0.115 0.000 2.263 145 D HA -0.264 4.378 4.640 0.004 0.000 0.208 145 D C 1.960 178.240 176.300 -0.033 0.000 0.971 145 D CA 1.018 55.022 54.000 0.007 0.000 0.867 145 D CB 0.077 40.890 40.800 0.023 0.000 0.929 145 D HN 0.323 nan 8.370 nan 0.000 0.492 146 Y N 0.480 120.697 120.300 -0.138 0.000 2.176 146 Y HA -0.114 4.438 4.550 0.004 0.000 0.291 146 Y C 2.607 178.420 175.900 -0.145 0.000 1.122 146 Y CA 1.799 59.815 58.100 -0.140 0.000 1.128 146 Y CB -0.751 37.641 38.460 -0.113 0.000 1.005 146 Y HN 0.312 nan 8.280 nan 0.000 0.509 147 C N -0.380 118.874 119.300 -0.077 0.000 2.422 147 C HA -0.148 4.315 4.460 0.004 0.000 0.279 147 C C 2.401 177.346 174.990 -0.075 0.000 1.305 147 C CA 1.464 60.432 59.018 -0.082 0.000 1.757 147 C CB -1.876 25.977 27.740 0.188 0.000 1.962 147 C HN 0.630 nan 8.230 nan 0.000 0.499 148 H N 1.939 120.902 119.070 -0.178 0.000 2.357 148 H HA -0.093 4.465 4.556 0.004 0.000 0.301 148 H C 2.692 177.521 175.328 -0.832 0.000 1.082 148 H CA 1.559 57.360 56.048 -0.412 0.000 1.342 148 H CB 0.035 29.620 29.762 -0.295 0.000 1.389 148 H HN 0.735 nan 8.280 nan 0.000 0.511 149 S N 0.633 115.786 115.700 -0.912 0.000 2.442 149 S HA -0.137 4.335 4.470 0.004 0.000 0.236 149 S C 1.580 175.682 174.600 -0.830 0.000 1.007 149 S CA 0.842 58.090 58.200 -1.588 0.000 0.965 149 S CB 0.059 62.632 63.200 -1.045 0.000 0.773 149 S HN 0.331 nan 8.310 nan 0.000 0.504 150 Q N 0.814 120.289 119.800 -0.542 0.000 2.212 150 Q HA 0.317 4.659 4.340 0.004 0.000 0.213 150 Q C 1.168 177.220 176.000 0.086 0.000 0.874 150 Q CA 0.450 56.109 55.803 -0.240 0.000 0.965 150 Q CB -0.173 28.417 28.738 -0.248 0.000 1.074 150 Q HN 0.764 nan 8.270 nan 0.000 0.473 151 G N 1.349 110.204 108.800 0.092 0.000 2.225 151 G HA2 -0.279 3.684 3.960 0.004 0.000 0.267 151 G HA3 -0.279 3.684 3.960 0.004 0.000 0.267 151 G C 0.103 175.304 174.900 0.502 0.000 1.024 151 G CA 0.255 45.620 45.100 0.441 0.000 0.784 151 G HN 0.388 nan 8.290 nan 0.000 0.507 152 I N -0.031 120.776 120.570 0.396 0.000 2.509 152 I HA 0.521 4.694 4.170 0.004 0.000 0.293 152 I C 0.519 176.911 176.117 0.459 0.000 1.020 152 I CA -0.955 60.488 61.300 0.238 0.000 1.088 152 I CB 1.764 39.751 38.000 -0.022 0.000 1.267 152 I HN -0.007 nan 8.210 nan 0.000 0.430 153 M N 4.473 124.253 119.600 0.301 0.000 2.300 153 M HA 0.295 4.778 4.480 0.004 0.000 0.348 153 M C 0.973 177.414 176.300 0.235 0.000 1.151 153 M CA -0.602 54.901 55.300 0.338 0.000 1.046 153 M CB 1.808 34.471 32.600 0.105 0.000 1.647 153 M HN 0.606 nan 8.290 nan 0.000 0.451 154 H N 3.638 122.789 119.070 0.135 0.000 2.372 154 H HA 0.107 4.665 4.556 0.004 0.000 0.301 154 H C 0.285 175.533 175.328 -0.133 0.000 1.065 154 H CA 1.606 57.573 56.048 -0.135 0.000 1.364 154 H CB 0.533 30.032 29.762 -0.439 0.000 1.406 154 H HN 0.724 nan 8.280 nan 0.000 0.521 155 R N 0.364 120.874 120.500 0.016 0.000 3.758 155 R HA -0.200 4.143 4.340 0.004 0.000 0.299 155 R C -0.714 175.556 176.300 -0.049 0.000 1.182 155 R CA 1.011 57.092 56.100 -0.031 0.000 0.809 155 R CB -1.656 28.614 30.300 -0.050 0.000 1.249 155 R HN 0.417 nan 8.270 nan 0.000 0.497 156 D N -0.928 119.517 120.400 0.075 0.000 3.244 156 D HA 0.071 4.713 4.640 0.004 0.000 0.292 156 D C -0.683 175.639 176.300 0.038 0.000 1.652 156 D CA -0.145 53.874 54.000 0.031 0.000 0.803 156 D CB 0.658 41.397 40.800 -0.100 0.000 1.390 156 D HN -0.004 nan 8.370 nan 0.000 0.528 157 V N 2.611 122.505 119.914 -0.033 0.000 2.485 157 V HA 0.293 4.415 4.120 0.004 0.000 0.287 157 V C 0.403 176.219 176.094 -0.463 0.000 1.022 157 V CA 0.710 62.832 62.300 -0.297 0.000 1.067 157 V CB 0.486 32.172 31.823 -0.228 0.000 0.967 157 V HN 0.301 nan 8.190 nan 0.000 0.479 158 K N 3.860 123.906 120.400 -0.590 0.000 2.597 158 K HA 0.457 4.779 4.320 0.004 0.000 0.282 158 K C -2.916 173.291 176.600 -0.655 0.000 0.975 158 K CA -1.652 54.044 56.287 -0.984 0.000 0.867 158 K CB 1.357 33.146 32.500 -1.186 0.000 1.465 158 K HN 0.069 nan 8.250 nan 0.000 0.417 159 P HA -0.293 nan 4.420 nan 0.000 0.218 159 P C 0.933 177.818 177.300 -0.692 0.000 1.154 159 P CA 1.496 64.108 63.100 -0.814 0.000 0.872 159 P CB -0.097 30.547 31.700 -1.761 0.000 0.790 160 H N -0.826 117.845 119.070 -0.664 0.000 2.423 160 H HA -0.019 4.540 4.556 0.004 0.000 0.297 160 H C 0.970 176.161 175.328 -0.229 0.000 1.075 160 H CA 1.208 57.086 56.048 -0.284 0.000 1.342 160 H CB -0.273 29.411 29.762 -0.131 0.000 1.395 160 H HN 0.054 nan 8.280 nan 0.000 0.530 161 N N 0.517 119.121 118.700 -0.161 0.000 2.314 161 N HA 0.022 4.764 4.740 0.004 0.000 0.200 161 N C -0.346 175.001 175.510 -0.272 0.000 1.135 161 N CA 0.136 53.076 53.050 -0.184 0.000 0.835 161 N CB 1.142 39.517 38.487 -0.187 0.000 0.989 161 N HN 0.058 nan 8.380 nan 0.000 0.478 162 V N 1.886 121.640 119.914 -0.266 0.000 2.271 162 V HA 0.289 4.411 4.120 0.004 0.000 0.259 162 V C 0.218 176.207 176.094 -0.175 0.000 1.030 162 V CA -0.298 61.873 62.300 -0.215 0.000 0.957 162 V CB 0.417 32.130 31.823 -0.184 0.000 1.186 162 V HN 0.116 nan 8.190 nan 0.000 0.471 163 M N 3.908 123.398 119.600 -0.183 0.000 2.251 163 M HA 0.412 4.894 4.480 0.004 0.000 0.346 163 M C -0.497 175.722 176.300 -0.136 0.000 1.499 163 M CA 0.645 55.846 55.300 -0.164 0.000 1.128 163 M CB 0.504 32.993 32.600 -0.186 0.000 1.809 163 M HN 0.374 nan 8.290 nan 0.000 0.464 164 I N 2.244 122.733 120.570 -0.135 0.000 2.562 164 I HA 0.258 4.430 4.170 0.004 0.000 0.301 164 I C -0.058 176.020 176.117 -0.066 0.000 1.003 164 I CA -0.568 60.628 61.300 -0.173 0.000 1.127 164 I CB 1.830 39.576 38.000 -0.423 0.000 1.304 164 I HN 0.507 nan 8.210 nan 0.000 0.446 165 D N 3.626 124.035 120.400 0.015 0.000 2.460 165 D HA 0.103 4.746 4.640 0.004 0.000 0.268 165 D C 0.905 177.315 176.300 0.184 0.000 1.153 165 D CA -0.314 53.736 54.000 0.083 0.000 0.929 165 D CB 0.344 41.191 40.800 0.077 0.000 1.015 165 D HN 0.483 nan 8.370 nan 0.000 0.502 166 H N 1.931 121.045 119.070 0.075 0.000 2.496 166 H HA -0.126 4.432 4.556 0.004 0.000 0.296 166 H C 1.411 176.833 175.328 0.156 0.000 1.107 166 H CA 1.561 57.705 56.048 0.160 0.000 1.263 166 H CB 0.639 30.471 29.762 0.118 0.000 1.369 166 H HN 0.344 nan 8.280 nan 0.000 0.541 167 E N 0.179 120.442 120.200 0.105 0.000 2.021 167 E HA -0.040 4.313 4.350 0.004 0.000 0.189 167 E C 2.120 178.741 176.600 0.034 0.000 0.980 167 E CA 0.827 57.245 56.400 0.031 0.000 0.803 167 E CB -0.167 29.568 29.700 0.059 0.000 0.766 167 E HN 0.508 nan 8.360 nan 0.000 0.449 168 L N 0.808 122.080 121.223 0.081 0.000 2.599 168 L HA 0.103 4.445 4.340 0.004 0.000 0.230 168 L C 0.281 177.230 176.870 0.133 0.000 1.141 168 L CA 0.009 54.902 54.840 0.087 0.000 0.877 168 L CB -0.162 41.953 42.059 0.093 0.000 1.009 168 L HN 0.010 nan 8.230 nan 0.000 0.447 169 R N 0.359 120.975 120.500 0.192 0.000 3.741 169 R HA -0.189 4.153 4.340 0.004 0.000 0.292 169 R C 0.322 176.920 176.300 0.497 0.000 1.176 169 R CA 0.856 57.166 56.100 0.349 0.000 0.794 169 R CB -1.992 28.351 30.300 0.072 0.000 1.213 169 R HN 0.459 nan 8.270 nan 0.000 0.494 170 K N 0.820 121.430 120.400 0.350 0.000 2.118 170 K HA 0.612 4.934 4.320 0.004 0.000 0.254 170 K C -0.516 176.206 176.600 0.204 0.000 0.961 170 K CA -0.610 55.826 56.287 0.248 0.000 0.876 170 K CB 1.104 33.683 32.500 0.133 0.000 1.077 170 K HN 0.124 nan 8.250 nan 0.000 0.440 171 L N 2.532 123.827 121.223 0.120 0.000 2.445 171 L HA 0.580 4.922 4.340 0.004 0.000 0.262 171 L C -1.517 175.342 176.870 -0.018 0.000 0.974 171 L CA -0.732 54.124 54.840 0.027 0.000 0.822 171 L CB 1.812 43.904 42.059 0.055 0.000 1.339 171 L HN 0.642 nan 8.230 nan 0.000 0.409 172 R N 3.591 124.058 120.500 -0.054 0.000 2.673 172 R HA 0.531 4.873 4.340 0.004 0.000 0.281 172 R C -1.666 174.594 176.300 -0.067 0.000 0.991 172 R CA -0.839 55.233 56.100 -0.047 0.000 0.896 172 R CB 2.188 32.459 30.300 -0.049 0.000 1.201 172 R HN 0.542 nan 8.270 nan 0.000 0.457 173 L N 4.733 125.951 121.223 -0.008 0.000 2.275 173 L HA 0.583 4.925 4.340 0.004 0.000 0.288 173 L C -0.102 176.823 176.870 0.091 0.000 1.046 173 L CA -0.278 54.531 54.840 -0.053 0.000 0.805 173 L CB 0.662 42.699 42.059 -0.037 0.000 1.193 173 L HN 0.685 nan 8.230 nan 0.000 0.426 174 I N 0.069 120.578 120.570 -0.101 0.000 3.445 174 I HA 0.608 4.780 4.170 0.004 0.000 0.303 174 I C -0.693 175.318 176.117 -0.177 0.000 1.129 174 I CA -0.944 60.322 61.300 -0.055 0.000 0.989 174 I CB 1.660 39.570 38.000 -0.150 0.000 1.314 174 I HN 0.536 nan 8.210 nan 0.000 0.488 175 D N 1.513 121.856 120.400 -0.096 0.000 3.508 175 D HA -0.198 4.444 4.640 0.004 0.000 0.232 175 D C -1.034 175.112 176.300 -0.257 0.000 1.131 175 D CA 0.801 54.749 54.000 -0.087 0.000 1.040 175 D CB -0.365 40.398 40.800 -0.062 0.000 0.879 175 D HN 0.656 nan 8.370 nan 0.000 0.407 176 W N 0.956 122.200 121.300 -0.093 0.000 3.269 176 W HA 0.430 5.092 4.660 0.003 0.000 0.413 176 W C 2.056 178.470 176.519 -0.174 0.000 1.057 176 W CA 0.064 57.291 57.345 -0.197 0.000 1.953 176 W CB 0.114 29.516 29.460 -0.098 0.000 1.053 176 W HN 0.410 nan 8.180 nan 0.000 0.753 177 G N -0.090 108.701 108.800 -0.016 0.000 2.534 177 G HA2 -0.134 3.828 3.960 0.004 0.000 0.217 177 G HA3 -0.134 3.828 3.960 0.004 0.000 0.217 177 G C 1.218 176.081 174.900 -0.062 0.000 1.128 177 G CA 0.590 45.686 45.100 -0.006 0.000 0.784 177 G HN 0.323 nan 8.290 nan 0.000 0.542 178 L N 0.036 121.173 121.223 -0.143 0.000 2.664 178 L HA 0.396 4.738 4.340 0.004 0.000 0.233 178 L C 1.808 178.591 176.870 -0.146 0.000 1.113 178 L CA -0.361 54.402 54.840 -0.128 0.000 0.896 178 L CB 0.178 42.155 42.059 -0.136 0.000 1.163 178 L HN 0.198 nan 8.230 nan 0.000 0.497 179 A N 0.669 123.374 122.820 -0.193 0.000 2.521 179 A HA 0.211 4.533 4.320 0.004 0.000 0.237 179 A C 0.219 177.744 177.584 -0.099 0.000 1.087 179 A CA 0.682 52.648 52.037 -0.119 0.000 0.777 179 A CB 0.310 19.357 19.000 0.078 0.000 1.035 179 A HN 0.244 nan 8.150 nan 0.000 0.510 180 E N -1.220 118.913 120.200 -0.112 0.000 2.401 180 E HA 0.385 4.737 4.350 0.004 0.000 0.280 180 E C -1.746 174.768 176.600 -0.144 0.000 1.039 180 E CA -0.370 55.976 56.400 -0.090 0.000 0.814 180 E CB 1.164 30.860 29.700 -0.007 0.000 1.275 180 E HN 0.429 nan 8.360 nan 0.000 0.448 181 F N 1.412 121.465 119.950 0.173 0.000 2.412 181 F HA 0.213 4.742 4.527 0.003 0.000 0.348 181 F C 0.457 176.213 175.800 -0.073 0.000 1.102 181 F CA -0.426 57.639 58.000 0.108 0.000 1.196 181 F CB 0.423 39.541 39.000 0.197 0.000 1.144 181 F HN 0.294 nan 8.300 nan 0.000 0.541 182 Y N 4.335 124.573 120.300 -0.102 0.000 2.336 182 Y HA 0.317 4.870 4.550 0.004 0.000 0.335 182 Y C -0.637 175.044 175.900 -0.365 0.000 1.046 182 Y CA -0.646 57.309 58.100 -0.240 0.000 1.198 182 Y CB 0.127 38.256 38.460 -0.553 0.000 1.182 182 Y HN 0.444 nan 8.280 nan 0.000 0.502 183 H N 6.732 125.338 119.070 -0.773 0.000 2.609 183 H HA 0.276 4.834 4.556 0.004 0.000 0.344 183 H C -2.555 172.221 175.328 -0.920 0.000 1.040 183 H CA -2.171 53.448 56.048 -0.715 0.000 1.216 183 H CB 1.674 31.166 29.762 -0.450 0.000 1.529 183 H HN 0.543 nan 8.280 nan 0.000 0.519 184 P HA -0.063 nan 4.420 nan 0.000 0.259 184 P C 1.043 178.253 177.300 -0.151 0.000 1.163 184 P CA 1.438 64.391 63.100 -0.245 0.000 0.760 184 P CB 0.308 31.978 31.700 -0.050 0.000 0.762 185 G N 1.927 110.700 108.800 -0.044 0.000 2.175 185 G HA2 -0.328 3.634 3.960 0.004 0.000 0.265 185 G HA3 -0.328 3.634 3.960 0.004 0.000 0.265 185 G C 0.282 175.103 174.900 -0.131 0.000 0.979 185 G CA 0.251 45.324 45.100 -0.045 0.000 0.663 185 G HN 0.674 nan 8.290 nan 0.000 0.533 186 K N 0.979 121.240 120.400 -0.231 0.000 2.218 186 K HA 0.386 4.709 4.320 0.004 0.000 0.276 186 K C 0.017 176.309 176.600 -0.514 0.000 1.022 186 K CA -0.351 55.682 56.287 -0.424 0.000 0.946 186 K CB 0.309 32.429 32.500 -0.633 0.000 1.000 186 K HN 0.316 nan 8.250 nan 0.000 0.468 187 E N 4.053 123.975 120.200 -0.463 0.000 2.055 187 E HA 0.106 4.458 4.350 0.004 0.000 0.274 187 E C -1.021 175.327 176.600 -0.421 0.000 0.949 187 E CA -0.415 55.782 56.400 -0.338 0.000 0.775 187 E CB 0.622 30.218 29.700 -0.172 0.000 1.097 187 E HN 0.418 nan 8.360 nan 0.000 0.404 188 Y N 1.312 121.459 120.300 -0.255 0.000 2.392 188 Y HA 0.098 4.650 4.550 0.004 0.000 0.323 188 Y C 0.927 176.813 175.900 -0.024 0.000 1.291 188 Y CA -0.781 57.206 58.100 -0.190 0.000 1.345 188 Y CB 0.578 38.785 38.460 -0.422 0.000 1.320 188 Y HN 0.446 nan 8.280 nan 0.000 0.518 189 N N -0.401 118.445 118.700 0.243 0.000 2.525 189 N HA 0.178 4.920 4.740 0.004 0.000 0.271 189 N C 0.209 175.895 175.510 0.293 0.000 1.194 189 N CA -0.237 52.933 53.050 0.199 0.000 0.964 189 N CB 1.133 39.708 38.487 0.146 0.000 1.126 189 N HN 0.498 nan 8.380 nan 0.000 0.452 190 V N 0.300 120.333 119.914 0.199 0.000 3.596 190 V HA 0.412 4.534 4.120 0.004 0.000 0.289 190 V C 0.507 176.635 176.094 0.055 0.000 1.336 190 V CA 0.107 62.493 62.300 0.144 0.000 1.137 190 V CB -0.371 31.508 31.823 0.093 0.000 0.966 190 V HN 0.480 nan 8.190 nan 0.000 0.428 191 R N 2.300 122.840 120.500 0.067 0.000 4.518 191 R HA 0.443 4.785 4.340 0.004 0.000 0.243 191 R C -0.181 176.141 176.300 0.036 0.000 1.720 191 R CA 0.200 56.321 56.100 0.036 0.000 1.526 191 R CB 0.121 30.444 30.300 0.037 0.000 1.425 191 R HN 0.649 nan 8.270 nan 0.000 0.787 192 V N -3.363 116.562 119.914 0.018 0.000 3.126 192 V HA 0.947 5.069 4.120 0.004 0.000 0.314 192 V C 0.462 176.547 176.094 -0.015 0.000 1.138 192 V CA -0.890 61.414 62.300 0.006 0.000 1.034 192 V CB 1.678 33.510 31.823 0.016 0.000 1.075 192 V HN 0.532 nan 8.190 nan 0.000 0.442 193 A N 1.348 124.160 122.820 -0.013 0.000 6.507 193 A HA -0.000 4.322 4.320 0.004 0.000 0.242 193 A C 0.284 177.891 177.584 0.037 0.000 2.201 193 A CA 0.670 52.715 52.037 0.012 0.000 0.699 193 A CB -2.336 16.686 19.000 0.036 0.000 0.971 193 A HN 2.072 nan 8.150 nan 0.000 0.369 194 S N -0.921 114.844 115.700 0.109 0.000 2.608 194 S HA 0.572 5.044 4.470 0.004 0.000 0.291 194 S C 1.289 175.943 174.600 0.089 0.000 1.146 194 S CA 0.075 58.343 58.200 0.112 0.000 1.043 194 S CB 1.667 65.004 63.200 0.229 0.000 1.037 194 S HN 0.898 nan 8.310 nan 0.000 0.520 195 R N 0.754 121.182 120.500 -0.119 0.000 2.094 195 R HA -0.181 4.162 4.340 0.004 0.000 0.239 195 R C 1.223 177.426 176.300 -0.162 0.000 1.137 195 R CA 1.997 57.965 56.100 -0.219 0.000 0.943 195 R CB -0.494 29.555 30.300 -0.418 0.000 0.850 195 R HN 0.820 nan 8.270 nan 0.000 0.433 196 Y N -1.401 118.881 120.300 -0.030 0.000 2.483 196 Y HA -0.139 4.413 4.550 0.004 0.000 0.291 196 Y C 0.951 176.545 175.900 -0.510 0.000 1.143 196 Y CA 0.208 58.131 58.100 -0.295 0.000 1.289 196 Y CB 0.140 38.285 38.460 -0.525 0.000 0.983 196 Y HN 0.086 nan 8.280 nan 0.000 0.556 197 F N -0.431 119.692 119.950 0.288 0.000 2.683 197 F HA 0.236 4.765 4.527 0.003 0.000 0.306 197 F C 0.427 176.403 175.800 0.293 0.000 1.102 197 F CA -0.855 57.317 58.000 0.287 0.000 1.244 197 F CB 0.069 39.168 39.000 0.164 0.000 1.029 197 F HN -0.336 nan 8.300 nan 0.000 0.545 198 K N 1.444 122.003 120.400 0.265 0.000 2.379 198 K HA 0.326 4.648 4.320 0.004 0.000 0.284 198 K C 0.811 177.375 176.600 -0.060 0.000 1.044 198 K CA -0.220 56.118 56.287 0.086 0.000 0.974 198 K CB 0.697 33.187 32.500 -0.016 0.000 0.962 198 K HN 0.259 nan 8.250 nan 0.000 0.474 199 G N 3.447 112.077 108.800 -0.284 0.000 2.527 199 G HA2 0.082 4.044 3.960 0.004 0.000 0.248 199 G HA3 0.082 4.044 3.960 0.004 0.000 0.248 199 G C -1.772 172.670 174.900 -0.764 0.000 1.231 199 G CA -1.328 43.203 45.100 -0.947 0.000 0.838 199 G HN 0.368 nan 8.290 nan 0.000 0.570 200 P HA -0.152 nan 4.420 nan 0.000 0.217 200 P C 1.899 179.074 177.300 -0.209 0.000 1.148 200 P CA 1.456 64.259 63.100 -0.495 0.000 0.828 200 P CB 0.223 31.609 31.700 -0.523 0.000 0.783 201 E N 0.444 120.510 120.200 -0.224 0.000 2.070 201 E HA -0.193 4.159 4.350 0.004 0.000 0.197 201 E C 1.945 178.481 176.600 -0.107 0.000 1.004 201 E CA 1.360 57.696 56.400 -0.106 0.000 0.805 201 E CB -1.523 28.037 29.700 -0.235 0.000 0.744 201 E HN 0.294 nan 8.360 nan 0.000 0.451 202 L N 0.423 121.531 121.223 -0.190 0.000 2.131 202 L HA -0.097 4.245 4.340 0.004 0.000 0.210 202 L C 2.725 179.558 176.870 -0.063 0.000 1.092 202 L CA 0.893 55.654 54.840 -0.131 0.000 0.759 202 L CB -0.519 41.429 42.059 -0.184 0.000 0.903 202 L HN 0.081 nan 8.230 nan 0.000 0.435 203 L N -0.399 120.778 121.223 -0.076 0.000 2.492 203 L HA -0.028 4.314 4.340 0.004 0.000 0.223 203 L C 2.008 178.893 176.870 0.025 0.000 1.132 203 L CA 0.250 55.079 54.840 -0.019 0.000 0.850 203 L CB -0.244 41.788 42.059 -0.044 0.000 0.966 203 L HN 0.225 nan 8.230 nan 0.000 0.454 204 V N -5.943 113.983 119.914 0.020 0.000 3.605 204 V HA 0.231 4.353 4.120 0.004 0.000 0.284 204 V C 0.333 176.436 176.094 0.014 0.000 1.386 204 V CA -0.249 62.068 62.300 0.028 0.000 1.053 204 V CB 0.149 32.003 31.823 0.053 0.000 0.857 204 V HN 0.354 nan 8.190 nan 0.000 0.436 205 D N 0.749 121.159 120.400 0.016 0.000 2.809 205 D HA -0.154 4.488 4.640 0.004 0.000 0.234 205 D C -0.110 176.201 176.300 0.018 0.000 1.111 205 D CA 0.849 54.864 54.000 0.026 0.000 0.726 205 D CB -0.845 39.973 40.800 0.029 0.000 1.089 205 D HN 0.595 nan 8.370 nan 0.000 0.436 206 L N 1.467 122.691 121.223 0.003 0.000 2.328 206 L HA 0.127 4.469 4.340 0.004 0.000 0.280 206 L C 1.750 178.661 176.870 0.068 0.000 1.111 206 L CA -0.305 54.521 54.840 -0.023 0.000 0.909 206 L CB 0.335 42.312 42.059 -0.136 0.000 1.277 206 L HN 0.012 nan 8.230 nan 0.000 0.433 207 Q N 1.277 121.121 119.800 0.073 0.000 2.230 207 Q HA -0.084 4.258 4.340 0.004 0.000 0.202 207 Q C 0.086 176.076 176.000 -0.017 0.000 0.963 207 Q CA 0.867 56.729 55.803 0.099 0.000 0.866 207 Q CB 0.062 28.819 28.738 0.031 0.000 0.931 207 Q HN 0.759 nan 8.270 nan 0.000 0.452 208 D N 0.781 121.175 120.400 -0.009 0.000 2.934 208 D HA -0.025 4.617 4.640 0.004 0.000 0.237 208 D C 0.048 176.377 176.300 0.049 0.000 1.158 208 D CA -0.293 53.702 54.000 -0.008 0.000 0.971 208 D CB -0.790 40.028 40.800 0.030 0.000 1.123 208 D HN 0.209 nan 8.370 nan 0.000 0.467 209 Y N 0.148 120.487 120.300 0.065 0.000 2.314 209 Y HA 0.507 5.059 4.550 0.004 0.000 0.359 209 Y C 0.323 176.219 175.900 -0.006 0.000 1.360 209 Y CA -0.950 57.095 58.100 -0.092 0.000 1.697 209 Y CB 0.251 38.605 38.460 -0.176 0.000 1.630 209 Y HN 0.133 nan 8.280 nan 0.000 0.583 210 D N -3.631 116.868 120.400 0.164 0.000 3.309 210 D HA 0.158 4.801 4.640 0.004 0.000 0.335 210 D C 0.290 176.441 176.300 -0.249 0.000 1.393 210 D CA -0.695 53.156 54.000 -0.248 0.000 0.963 210 D CB 0.019 40.425 40.800 -0.656 0.000 1.431 210 D HN 0.333 nan 8.370 nan 0.000 0.583 211 Y N 0.549 120.648 120.300 -0.334 0.000 2.139 211 Y HA -0.167 4.385 4.550 0.004 0.000 0.282 211 Y C 2.710 178.453 175.900 -0.261 0.000 1.179 211 Y CA 1.778 59.583 58.100 -0.491 0.000 1.161 211 Y CB -1.187 36.709 38.460 -0.941 0.000 0.970 211 Y HN 0.444 nan 8.280 nan 0.000 0.511 212 S N 0.052 115.764 115.700 0.020 0.000 2.484 212 S HA -0.222 4.250 4.470 0.004 0.000 0.250 212 S C 1.888 176.567 174.600 0.132 0.000 0.995 212 S CA 1.251 59.515 58.200 0.106 0.000 0.967 212 S CB -0.846 62.451 63.200 0.161 0.000 0.752 212 S HN 0.435 nan 8.310 nan 0.000 0.517 213 L N 2.312 123.580 121.223 0.076 0.000 2.056 213 L HA 0.009 4.351 4.340 0.004 0.000 0.207 213 L C 1.640 178.592 176.870 0.137 0.000 1.078 213 L CA 1.982 56.841 54.840 0.031 0.000 0.749 213 L CB -0.905 41.073 42.059 -0.135 0.000 0.901 213 L HN 0.077 nan 8.230 nan 0.000 0.433 214 D N -0.580 119.928 120.400 0.180 0.000 2.218 214 D HA -0.161 4.482 4.640 0.004 0.000 0.204 214 D C 2.121 178.524 176.300 0.173 0.000 0.976 214 D CA 1.077 55.196 54.000 0.198 0.000 0.853 214 D CB -0.051 40.927 40.800 0.296 0.000 0.939 214 D HN 0.348 nan 8.370 nan 0.000 0.481 215 M N -0.629 119.088 119.600 0.196 0.000 2.254 215 M HA -0.091 4.391 4.480 0.004 0.000 0.265 215 M C 2.038 178.404 176.300 0.108 0.000 1.066 215 M CA 0.622 56.001 55.300 0.131 0.000 1.123 215 M CB -0.973 31.708 32.600 0.134 0.000 1.388 215 M HN 0.309 nan 8.290 nan 0.000 0.425 216 W N 1.072 122.383 121.300 0.019 0.000 2.407 216 W HA -0.125 4.537 4.660 0.004 0.000 0.305 216 W C 1.948 178.509 176.519 0.070 0.000 1.196 216 W CA 1.567 58.922 57.345 0.016 0.000 1.311 216 W CB -0.416 29.042 29.460 -0.004 0.000 1.135 216 W HN 0.180 nan 8.180 nan 0.000 0.514 217 S N 1.715 117.579 115.700 0.273 0.000 2.365 217 S HA -0.272 4.200 4.470 0.004 0.000 0.225 217 S C 1.781 176.440 174.600 0.099 0.000 1.039 217 S CA 1.818 60.172 58.200 0.257 0.000 1.033 217 S CB -1.021 62.308 63.200 0.215 0.000 0.887 217 S HN 0.313 nan 8.310 nan 0.000 0.447 218 L N 2.153 123.382 121.223 0.010 0.000 2.013 218 L HA -0.067 4.276 4.340 0.004 0.000 0.212 218 L C 2.293 179.107 176.870 -0.093 0.000 1.073 218 L CA 2.189 57.005 54.840 -0.040 0.000 0.753 218 L CB -1.316 40.712 42.059 -0.052 0.000 0.890 218 L HN 0.313 nan 8.230 nan 0.000 0.432 219 G N -1.367 107.294 108.800 -0.231 0.000 2.442 219 G HA2 -0.292 3.670 3.960 0.004 0.000 0.219 219 G HA3 -0.292 3.670 3.960 0.004 0.000 0.219 219 G C 1.554 176.256 174.900 -0.330 0.000 1.141 219 G CA 1.082 45.955 45.100 -0.378 0.000 0.763 219 G HN 0.568 nan 8.290 nan 0.000 0.554 220 C N -0.016 119.135 119.300 -0.249 0.000 2.446 220 C HA 0.130 4.592 4.460 0.004 0.000 0.277 220 C C 2.896 177.903 174.990 0.029 0.000 1.275 220 C CA 0.837 59.792 59.018 -0.105 0.000 1.727 220 C CB -0.780 27.012 27.740 0.087 0.000 2.010 220 C HN 0.476 nan 8.230 nan 0.000 0.486 221 M N -0.498 119.207 119.600 0.174 0.000 2.077 221 M HA -0.109 4.373 4.480 0.004 0.000 0.261 221 M C 2.113 178.449 176.300 0.060 0.000 1.070 221 M CA 1.885 57.296 55.300 0.185 0.000 1.125 221 M CB -0.543 32.122 32.600 0.110 0.000 1.339 221 M HN 0.415 nan 8.290 nan 0.000 0.409 222 F N 1.119 120.979 119.950 -0.151 0.000 2.043 222 F HA -0.293 4.236 4.527 0.004 0.000 0.297 222 F C 2.368 177.970 175.800 -0.331 0.000 1.118 222 F CA 1.863 59.726 58.000 -0.227 0.000 1.202 222 F CB -0.872 37.943 39.000 -0.308 0.000 0.965 222 F HN 0.135 nan 8.300 nan 0.000 0.482 223 A N 0.215 122.723 122.820 -0.519 0.000 1.892 223 A HA -0.142 4.180 4.320 0.004 0.000 0.218 223 A C 2.516 179.800 177.584 -0.501 0.000 1.188 223 A CA 1.962 53.526 52.037 -0.788 0.000 0.631 223 A CB -1.872 16.412 19.000 -1.194 0.000 0.822 223 A HN 0.555 nan 8.150 nan 0.000 0.447 224 G N -1.189 107.464 108.800 -0.244 0.000 2.470 224 G HA2 -0.167 3.795 3.960 0.004 0.000 0.220 224 G HA3 -0.167 3.795 3.960 0.004 0.000 0.220 224 G C 1.565 176.442 174.900 -0.038 0.000 1.121 224 G CA 1.193 46.281 45.100 -0.020 0.000 0.766 224 G HN 0.505 nan 8.290 nan 0.000 0.553 225 M N 0.155 119.655 119.600 -0.167 0.000 2.191 225 M HA 0.136 4.618 4.480 0.004 0.000 0.262 225 M C 2.615 178.717 176.300 -0.329 0.000 1.083 225 M CA 1.152 56.340 55.300 -0.187 0.000 1.154 225 M CB -0.309 32.151 32.600 -0.234 0.000 1.344 225 M HN 0.387 nan 8.290 nan 0.000 0.431 226 I N -2.694 117.495 120.570 -0.635 0.000 2.394 226 I HA -0.150 4.023 4.170 0.004 0.000 0.251 226 I C 1.513 177.288 176.117 -0.571 0.000 1.136 226 I CA 1.531 62.399 61.300 -0.721 0.000 1.425 226 I CB -0.429 36.888 38.000 -1.140 0.000 1.079 226 I HN 0.051 nan 8.210 nan 0.000 0.425 227 F N 1.587 121.369 119.950 -0.281 0.000 2.776 227 F HA 0.338 4.867 4.527 0.004 0.000 0.300 227 F C 0.570 176.352 175.800 -0.029 0.000 1.116 227 F CA -0.368 57.567 58.000 -0.107 0.000 1.375 227 F CB -0.010 38.954 39.000 -0.060 0.000 1.109 227 F HN -0.006 nan 8.300 nan 0.000 0.585 228 R N 1.426 121.979 120.500 0.087 0.000 3.152 228 R HA -0.231 4.111 4.340 0.004 0.000 0.252 228 R C -0.140 176.215 176.300 0.092 0.000 0.930 228 R CA 0.356 56.506 56.100 0.084 0.000 0.642 228 R CB -2.028 28.327 30.300 0.091 0.000 1.205 228 R HN 0.423 nan 8.270 nan 0.000 0.452 229 K N 0.991 121.446 120.400 0.091 0.000 2.984 229 K HA 0.152 4.474 4.320 0.004 0.000 0.211 229 K C -0.863 175.721 176.600 -0.027 0.000 1.174 229 K CA -0.198 56.101 56.287 0.020 0.000 0.978 229 K CB 0.779 33.296 32.500 0.029 0.000 1.212 229 K HN 0.164 nan 8.250 nan 0.000 0.589 230 E N 3.963 124.133 120.200 -0.050 0.000 2.156 230 E HA 0.309 4.662 4.350 0.004 0.000 0.279 230 E C -2.151 174.307 176.600 -0.236 0.000 0.965 230 E CA -1.925 54.437 56.400 -0.064 0.000 0.789 230 E CB 1.646 31.404 29.700 0.096 0.000 1.098 230 E HN 0.422 nan 8.360 nan 0.000 0.397 231 P HA 0.068 nan 4.420 nan 0.000 0.277 231 P C -0.021 177.082 177.300 -0.327 0.000 1.240 231 P CA -0.327 62.551 63.100 -0.369 0.000 0.798 231 P CB 0.911 32.163 31.700 -0.747 0.000 0.979 232 F N 1.034 120.745 119.950 -0.399 0.000 2.234 232 F HA 0.115 4.645 4.527 0.004 0.000 0.296 232 F C 0.738 176.188 175.800 -0.584 0.000 1.089 232 F CA 0.691 58.372 58.000 -0.532 0.000 1.343 232 F CB -0.039 38.550 39.000 -0.685 0.000 1.040 232 F HN 0.046 nan 8.300 nan 0.000 0.498 233 F N 0.540 120.415 119.950 -0.125 0.000 2.344 233 F HA 0.170 4.700 4.527 0.004 0.000 0.344 233 F C -0.451 175.345 175.800 -0.006 0.000 1.140 233 F CA -1.134 56.819 58.000 -0.079 0.000 1.256 233 F CB -0.734 38.310 39.000 0.074 0.000 1.573 233 F HN -0.150 nan 8.300 nan 0.000 0.547 234 Y N 2.261 122.459 120.300 -0.170 0.000 2.604 234 Y HA 0.361 4.913 4.550 0.004 0.000 0.341 234 Y C 0.850 176.638 175.900 -0.186 0.000 1.249 234 Y CA -1.089 56.857 58.100 -0.257 0.000 1.926 234 Y CB -0.513 37.755 38.460 -0.319 0.000 1.941 234 Y HN 0.436 nan 8.280 nan 0.000 0.426 235 G N 2.171 111.015 108.800 0.073 0.000 2.444 235 G HA2 0.087 4.049 3.960 0.004 0.000 0.268 235 G HA3 0.087 4.049 3.960 0.004 0.000 0.268 235 G C 0.315 175.027 174.900 -0.313 0.000 1.203 235 G CA -0.403 44.598 45.100 -0.164 0.000 0.835 235 G HN 0.701 nan 8.290 nan 0.000 0.543 236 H N 0.388 119.419 119.070 -0.066 0.000 2.551 236 H HA 0.130 4.688 4.556 0.004 0.000 0.271 236 H C 0.124 175.412 175.328 -0.065 0.000 0.984 236 H CA 0.827 56.816 56.048 -0.099 0.000 1.164 236 H CB 0.588 30.280 29.762 -0.115 0.000 1.437 236 H HN 0.763 nan 8.280 nan 0.000 0.550 237 D N -1.212 119.194 120.400 0.011 0.000 2.926 237 D HA -0.095 4.547 4.640 0.004 0.000 0.272 237 D C 0.148 176.428 176.300 -0.033 0.000 1.172 237 D CA -0.572 53.411 54.000 -0.028 0.000 0.731 237 D CB 0.228 41.018 40.800 -0.017 0.000 1.282 237 D HN -0.249 nan 8.370 nan 0.000 0.430 238 N N -0.085 118.570 118.700 -0.075 0.000 2.133 238 N HA -0.206 4.536 4.740 0.004 0.000 0.193 238 N C 1.307 176.855 175.510 0.063 0.000 1.012 238 N CA 1.626 54.644 53.050 -0.052 0.000 0.871 238 N CB -0.606 37.817 38.487 -0.106 0.000 1.011 238 N HN 0.445 nan 8.380 nan 0.000 0.435 239 H N -0.127 118.938 119.070 -0.009 0.000 2.363 239 H HA -0.017 4.541 4.556 0.004 0.000 0.301 239 H C 1.437 176.769 175.328 0.008 0.000 1.074 239 H CA 0.975 57.024 56.048 0.001 0.000 1.354 239 H CB -0.589 29.178 29.762 0.009 0.000 1.397 239 H HN 0.294 nan 8.280 nan 0.000 0.516 240 D N -0.102 120.383 120.400 0.142 0.000 2.312 240 D HA -0.115 4.528 4.640 0.004 0.000 0.211 240 D C 2.148 178.471 176.300 0.038 0.000 0.964 240 D CA 0.392 54.444 54.000 0.086 0.000 0.877 240 D CB 0.268 41.124 40.800 0.093 0.000 0.924 240 D HN 0.110 nan 8.370 nan 0.000 0.515 241 Q N -0.222 119.596 119.800 0.030 0.000 2.119 241 Q HA -0.045 4.298 4.340 0.004 0.000 0.201 241 Q C 1.828 177.824 176.000 -0.006 0.000 0.972 241 Q CA 0.903 56.715 55.803 0.015 0.000 0.847 241 Q CB -0.434 28.303 28.738 -0.001 0.000 0.903 241 Q HN 0.375 nan 8.270 nan 0.000 0.433 242 L N -0.745 120.485 121.223 0.012 0.000 2.141 242 L HA -0.047 4.295 4.340 0.004 0.000 0.209 242 L C 1.945 178.838 176.870 0.038 0.000 1.094 242 L CA 1.224 56.067 54.840 0.005 0.000 0.763 242 L CB -0.432 41.645 42.059 0.028 0.000 0.908 242 L HN 0.118 nan 8.230 nan 0.000 0.437 243 V N -0.533 119.414 119.914 0.055 0.000 2.283 243 V HA -0.206 3.916 4.120 0.004 0.000 0.243 243 V C 2.582 178.707 176.094 0.051 0.000 1.039 243 V CA 1.411 63.758 62.300 0.078 0.000 1.016 243 V CB -0.669 31.203 31.823 0.082 0.000 0.650 243 V HN 0.353 nan 8.190 nan 0.000 0.449 244 K N -0.124 120.302 120.400 0.042 0.000 2.218 244 K HA -0.113 4.209 4.320 0.004 0.000 0.205 244 K C 1.928 178.615 176.600 0.146 0.000 1.046 244 K CA 1.529 57.859 56.287 0.071 0.000 0.933 244 K CB -0.412 32.137 32.500 0.083 0.000 0.728 244 K HN 0.464 nan 8.250 nan 0.000 0.454 245 I N 0.241 120.824 120.570 0.022 0.000 2.339 245 I HA -0.147 4.025 4.170 0.004 0.000 0.245 245 I C 2.395 178.562 176.117 0.085 0.000 1.096 245 I CA 0.678 61.903 61.300 -0.124 0.000 1.408 245 I CB -0.375 37.373 38.000 -0.420 0.000 1.092 245 I HN -0.009 nan 8.210 nan 0.000 0.423 246 A N 1.011 123.914 122.820 0.139 0.000 1.986 246 A HA -0.246 4.077 4.320 0.004 0.000 0.220 246 A C 2.196 179.906 177.584 0.210 0.000 1.171 246 A CA 1.701 53.891 52.037 0.254 0.000 0.640 246 A CB -0.530 18.625 19.000 0.259 0.000 0.811 246 A HN 0.340 nan 8.150 nan 0.000 0.451 247 K N -0.792 119.646 120.400 0.063 0.000 2.442 247 K HA 0.030 4.352 4.320 0.004 0.000 0.198 247 K C 1.381 178.012 176.600 0.051 0.000 1.042 247 K CA 1.065 57.289 56.287 -0.105 0.000 0.958 247 K CB -0.007 32.345 32.500 -0.247 0.000 0.766 247 K HN 0.411 nan 8.250 nan 0.000 0.474 248 V N -0.229 119.778 119.914 0.155 0.000 2.806 248 V HA -0.061 4.061 4.120 0.004 0.000 0.239 248 V C 1.456 177.593 176.094 0.071 0.000 1.113 248 V CA 0.537 62.953 62.300 0.194 0.000 1.137 248 V CB 0.023 32.068 31.823 0.371 0.000 0.865 248 V HN 0.089 nan 8.190 nan 0.000 0.482 249 L N 0.854 122.136 121.223 0.098 0.000 2.418 249 L HA 0.451 4.794 4.340 0.004 0.000 0.218 249 L C 1.124 178.095 176.870 0.168 0.000 1.125 249 L CA 1.288 56.151 54.840 0.039 0.000 0.835 249 L CB -1.244 40.738 42.059 -0.129 0.000 0.953 249 L HN 0.541 nan 8.230 nan 0.000 0.454 250 G N -1.272 107.653 108.800 0.208 0.000 2.777 250 G HA2 -0.223 3.740 3.960 0.004 0.000 0.686 250 G HA3 -0.223 3.740 3.960 0.004 0.000 0.686 250 G C 0.771 175.812 174.900 0.236 0.000 1.177 250 G CA 0.063 45.283 45.100 0.200 0.000 0.775 250 G HN 0.208 nan 8.290 nan 0.000 0.613 251 T N -1.510 113.132 114.554 0.148 0.000 2.951 251 T HA -0.014 4.338 4.350 0.004 0.000 0.268 251 T C 1.572 176.264 174.700 -0.015 0.000 1.073 251 T CA 1.921 64.051 62.100 0.050 0.000 1.134 251 T CB -0.030 68.838 68.868 0.000 0.000 0.884 251 T HN 0.486 nan 8.240 nan 0.000 0.479 252 D N 1.961 122.376 120.400 0.025 0.000 2.123 252 D HA -0.039 4.603 4.640 0.004 0.000 0.196 252 D C 2.421 178.721 176.300 0.000 0.000 0.992 252 D CA 1.527 55.534 54.000 0.013 0.000 0.833 252 D CB -0.877 39.946 40.800 0.037 0.000 0.954 252 D HN 0.574 nan 8.370 nan 0.000 0.455 253 G N 0.961 109.792 108.800 0.052 0.000 2.418 253 G HA2 -0.228 3.734 3.960 0.004 0.000 0.217 253 G HA3 -0.228 3.734 3.960 0.004 0.000 0.217 253 G C 1.657 176.334 174.900 -0.371 0.000 1.158 253 G CA 0.603 45.745 45.100 0.070 0.000 0.771 253 G HN 0.266 nan 8.290 nan 0.000 0.545 254 L N 0.739 121.483 121.223 -0.798 0.000 2.093 254 L HA 0.060 4.402 4.340 0.004 0.000 0.208 254 L C 2.273 178.989 176.870 -0.257 0.000 1.085 254 L CA 1.871 56.171 54.840 -0.901 0.000 0.755 254 L CB -0.620 41.045 42.059 -0.657 0.000 0.904 254 L HN 0.277 nan 8.230 nan 0.000 0.435 255 N N -1.231 117.378 118.700 -0.152 0.000 2.142 255 N HA -0.156 4.587 4.740 0.004 0.000 0.186 255 N C 1.734 177.232 175.510 -0.020 0.000 1.023 255 N CA 1.349 54.361 53.050 -0.064 0.000 0.852 255 N CB -0.040 38.417 38.487 -0.049 0.000 0.998 255 N HN 0.214 nan 8.380 nan 0.000 0.424 256 V N 0.811 120.725 119.914 -0.000 0.000 2.332 256 V HA -0.266 3.856 4.120 0.004 0.000 0.248 256 V C 1.942 178.098 176.094 0.103 0.000 1.055 256 V CA 1.561 63.887 62.300 0.043 0.000 1.038 256 V CB -0.831 31.031 31.823 0.065 0.000 0.651 256 V HN 0.371 nan 8.190 nan 0.000 0.450 257 Y N 0.772 121.056 120.300 -0.027 0.000 2.145 257 Y HA -0.212 4.341 4.550 0.004 0.000 0.286 257 Y C 2.200 178.177 175.900 0.130 0.000 1.145 257 Y CA 1.615 59.758 58.100 0.072 0.000 1.148 257 Y CB -0.424 38.015 38.460 -0.034 0.000 0.981 257 Y HN 0.150 nan 8.280 nan 0.000 0.507 258 L N 0.236 121.437 121.223 -0.037 0.000 2.191 258 L HA -0.234 4.108 4.340 0.004 0.000 0.212 258 L C 2.154 178.982 176.870 -0.070 0.000 1.103 258 L CA 1.144 55.914 54.840 -0.118 0.000 0.769 258 L CB -0.547 41.476 42.059 -0.061 0.000 0.908 258 L HN 0.322 nan 8.230 nan 0.000 0.438 259 N N 0.135 118.811 118.700 -0.040 0.000 2.132 259 N HA -0.164 4.579 4.740 0.004 0.000 0.187 259 N C 1.753 177.220 175.510 -0.072 0.000 1.038 259 N CA 0.922 53.946 53.050 -0.044 0.000 0.846 259 N CB -0.161 38.307 38.487 -0.032 0.000 1.012 259 N HN 0.242 nan 8.380 nan 0.000 0.429 260 K N 0.523 120.874 120.400 -0.082 0.000 2.077 260 K HA -0.194 4.129 4.320 0.004 0.000 0.213 260 K C 0.713 177.088 176.600 -0.375 0.000 1.051 260 K CA 1.638 57.793 56.287 -0.220 0.000 0.929 260 K CB -0.198 32.168 32.500 -0.224 0.000 0.715 260 K HN 0.230 nan 8.250 nan 0.000 0.451 261 Y N 0.724 120.936 120.300 -0.146 0.000 2.583 261 Y HA 0.259 4.812 4.550 0.004 0.000 0.294 261 Y C -0.121 175.710 175.900 -0.115 0.000 1.170 261 Y CA -0.210 57.810 58.100 -0.134 0.000 1.265 261 Y CB 0.168 38.506 38.460 -0.204 0.000 1.119 261 Y HN 0.028 nan 8.280 nan 0.000 0.522 262 R N 0.243 120.729 120.500 -0.023 0.000 3.358 262 R HA -0.240 4.102 4.340 0.004 0.000 0.248 262 R C -0.392 175.899 176.300 -0.015 0.000 0.981 262 R CA 0.519 56.605 56.100 -0.025 0.000 0.662 262 R CB -1.995 28.290 30.300 -0.026 0.000 1.037 262 R HN 0.332 nan 8.270 nan 0.000 0.460 263 I N 0.346 120.900 120.570 -0.027 0.000 2.353 263 I HA 0.150 4.322 4.170 0.004 0.000 0.293 263 I C 0.180 176.272 176.117 -0.041 0.000 0.992 263 I CA -0.620 60.658 61.300 -0.037 0.000 1.268 263 I CB 1.361 39.317 38.000 -0.073 0.000 1.387 263 I HN 0.091 nan 8.210 nan 0.000 0.478 264 E N 6.293 126.476 120.200 -0.029 0.000 2.133 264 E HA 0.311 4.664 4.350 0.004 0.000 0.274 264 E C -1.341 175.243 176.600 -0.027 0.000 0.930 264 E CA -0.978 55.405 56.400 -0.028 0.000 0.770 264 E CB 1.243 30.930 29.700 -0.022 0.000 1.104 264 E HN 0.621 nan 8.360 nan 0.000 0.403 265 L N 4.844 126.048 121.223 -0.032 0.000 2.410 265 L HA 0.109 4.452 4.340 0.004 0.000 0.273 265 L C -0.708 176.139 176.870 -0.038 0.000 1.144 265 L CA 0.340 55.158 54.840 -0.035 0.000 0.863 265 L CB 0.533 42.566 42.059 -0.043 0.000 1.140 265 L HN 0.544 nan 8.230 nan 0.000 0.463 266 D N 6.750 127.129 120.400 -0.035 0.000 2.449 266 D HA 0.063 4.706 4.640 0.004 0.000 0.236 266 D C -1.972 174.297 176.300 -0.052 0.000 1.149 266 D CA -0.421 53.560 54.000 -0.031 0.000 0.878 266 D CB -0.069 40.725 40.800 -0.010 0.000 1.198 266 D HN 0.393 nan 8.370 nan 0.000 0.446 267 P HA -0.131 nan 4.420 nan 0.000 0.288 267 P C 0.627 177.889 177.300 -0.063 0.000 1.320 267 P CA 0.058 63.134 63.100 -0.041 0.000 0.862 267 P CB 0.247 31.933 31.700 -0.023 0.000 1.369 268 Q N -2.744 117.026 119.800 -0.050 0.000 1.893 268 Q HA -0.261 4.082 4.340 0.004 0.000 0.151 268 Q C 1.326 177.240 176.000 -0.145 0.000 0.944 268 Q CA 1.927 57.694 55.803 -0.060 0.000 1.543 268 Q CB -2.077 26.650 28.738 -0.019 0.000 1.713 268 Q HN 0.306 nan 8.270 nan 0.000 0.781 269 L N -0.063 121.028 121.223 -0.220 0.000 2.221 269 L HA 0.122 4.465 4.340 0.004 0.000 0.202 269 L C 2.093 178.861 176.870 -0.169 0.000 1.074 269 L CA 2.330 56.965 54.840 -0.341 0.000 0.795 269 L CB -0.385 41.415 42.059 -0.431 0.000 0.960 269 L HN 0.378 nan 8.230 nan 0.000 0.458 270 E N -0.252 119.879 120.200 -0.114 0.000 2.106 270 E HA -0.194 4.159 4.350 0.004 0.000 0.192 270 E C 2.024 178.588 176.600 -0.060 0.000 0.984 270 E CA 1.147 57.503 56.400 -0.073 0.000 0.806 270 E CB -0.085 29.578 29.700 -0.060 0.000 0.750 270 E HN 0.550 nan 8.360 nan 0.000 0.458 271 A N 1.156 123.942 122.820 -0.057 0.000 1.873 271 A HA -0.109 4.213 4.320 0.004 0.000 0.215 271 A C 2.197 179.766 177.584 -0.024 0.000 1.186 271 A CA 1.075 53.088 52.037 -0.040 0.000 0.616 271 A CB -0.675 18.306 19.000 -0.032 0.000 0.823 271 A HN 0.338 nan 8.150 nan 0.000 0.442 272 L N -0.407 120.799 121.223 -0.028 0.000 2.353 272 L HA -0.117 4.225 4.340 0.004 0.000 0.220 272 L C 2.124 179.022 176.870 0.046 0.000 1.133 272 L CA 0.543 55.387 54.840 0.007 0.000 0.798 272 L CB -0.250 41.802 42.059 -0.011 0.000 0.922 272 L HN 0.257 nan 8.230 nan 0.000 0.445 273 V N -0.928 119.000 119.914 0.023 0.000 2.992 273 V HA 0.166 4.288 4.120 0.004 0.000 0.250 273 V C 1.712 177.820 176.094 0.023 0.000 1.090 273 V CA 0.862 63.207 62.300 0.075 0.000 1.101 273 V CB -0.347 31.494 31.823 0.030 0.000 0.743 273 V HN 0.623 nan 8.190 nan 0.000 0.468 274 G N 1.302 110.062 108.800 -0.067 0.000 2.594 274 G HA2 -0.308 3.654 3.960 0.004 0.000 0.297 274 G HA3 -0.308 3.654 3.960 0.004 0.000 0.297 274 G C 0.078 174.791 174.900 -0.312 0.000 1.273 274 G CA 0.393 45.384 45.100 -0.183 0.000 0.974 274 G HN 0.475 nan 8.290 nan 0.000 0.552 275 R N 0.322 120.514 120.500 -0.514 0.000 2.538 275 R HA 0.511 4.853 4.340 0.004 0.000 0.292 275 R C -1.172 174.777 176.300 -0.584 0.000 1.008 275 R CA -0.740 55.112 56.100 -0.414 0.000 0.896 275 R CB 1.965 32.152 30.300 -0.189 0.000 1.187 275 R HN 0.720 nan 8.270 nan 0.000 0.440 276 H N 0.132 119.215 119.070 0.022 0.000 2.851 276 H HA 0.332 4.890 4.556 0.004 0.000 0.372 276 H C -0.200 175.144 175.328 0.027 0.000 1.158 276 H CA -0.656 55.407 56.048 0.025 0.000 1.159 276 H CB 2.126 31.911 29.762 0.039 0.000 1.757 276 H HN 0.435 nan 8.280 nan 0.000 0.546 277 S N 0.906 116.687 115.700 0.135 0.000 2.641 277 S HA 0.208 4.680 4.470 0.004 0.000 0.261 277 S C 0.717 175.362 174.600 0.075 0.000 1.257 277 S CA -0.688 57.557 58.200 0.075 0.000 0.983 277 S CB 1.106 64.330 63.200 0.040 0.000 0.990 277 S HN 0.420 nan 8.310 nan 0.000 0.572 278 R N 0.624 121.145 120.500 0.036 0.000 2.500 278 R HA 0.283 4.625 4.340 0.004 0.000 0.275 278 R C -0.897 175.376 176.300 -0.045 0.000 1.051 278 R CA -0.257 55.845 56.100 0.004 0.000 1.088 278 R CB 0.428 30.719 30.300 -0.014 0.000 1.063 278 R HN 0.486 nan 8.270 nan 0.000 0.511 279 K N 4.315 124.663 120.400 -0.087 0.000 2.339 279 K HA 0.325 4.647 4.320 0.004 0.000 0.264 279 K C -2.431 174.048 176.600 -0.202 0.000 0.986 279 K CA -1.889 54.319 56.287 -0.131 0.000 0.866 279 K CB 1.941 34.383 32.500 -0.095 0.000 1.103 279 K HN 0.414 nan 8.250 nan 0.000 0.441 280 P HA -0.065 nan 4.420 nan 0.000 0.264 280 P C -0.062 177.242 177.300 0.007 0.000 1.193 280 P CA 0.049 63.080 63.100 -0.114 0.000 0.763 280 P CB 0.361 32.037 31.700 -0.040 0.000 0.810 281 W N 2.359 123.791 121.300 0.221 0.000 2.305 281 W HA -0.223 4.439 4.660 0.004 0.000 0.308 281 W C 1.919 178.664 176.519 0.376 0.000 1.226 281 W CA 0.274 57.847 57.345 0.379 0.000 1.253 281 W CB -0.853 28.803 29.460 0.327 0.000 1.146 281 W HN 0.375 nan 8.180 nan 0.000 0.507 282 L N 0.388 121.878 121.223 0.444 0.000 2.261 282 L HA -0.224 4.118 4.340 0.004 0.000 0.216 282 L C 2.033 178.991 176.870 0.147 0.000 1.114 282 L CA 1.222 56.244 54.840 0.303 0.000 0.777 282 L CB -0.642 41.530 42.059 0.188 0.000 0.910 282 L HN 0.022 nan 8.230 nan 0.000 0.440 283 K N -0.641 119.731 120.400 -0.047 0.000 2.555 283 K HA -0.040 4.282 4.320 0.004 0.000 0.193 283 K C 0.856 177.187 176.600 -0.448 0.000 1.032 283 K CA 0.616 56.739 56.287 -0.274 0.000 1.004 283 K CB 0.112 32.357 32.500 -0.425 0.000 0.804 283 K HN 0.213 nan 8.250 nan 0.000 0.496 284 F N 0.115 119.991 119.950 -0.124 0.000 2.678 284 F HA 0.224 4.753 4.527 0.004 0.000 0.305 284 F C 0.845 176.612 175.800 -0.054 0.000 1.090 284 F CA -0.340 57.446 58.000 -0.357 0.000 1.272 284 F CB 0.155 38.457 39.000 -1.164 0.000 1.060 284 F HN -0.053 nan 8.300 nan 0.000 0.576 285 M N 2.287 122.069 119.600 0.305 0.000 2.233 285 M HA 0.233 4.715 4.480 0.004 0.000 0.350 285 M C -0.973 175.446 176.300 0.198 0.000 1.176 285 M CA 0.076 55.591 55.300 0.358 0.000 1.150 285 M CB 0.522 33.289 32.600 0.278 0.000 1.530 285 M HN 0.357 nan 8.290 nan 0.000 0.459 286 N N 3.355 122.169 118.700 0.190 0.000 3.270 286 N HA 0.376 5.118 4.740 0.004 0.000 0.227 286 N C -0.335 175.241 175.510 0.109 0.000 1.071 286 N CA -0.101 53.022 53.050 0.121 0.000 1.073 286 N CB 0.277 38.822 38.487 0.097 0.000 1.633 286 N HN 0.799 nan 8.380 nan 0.000 0.664 287 A N 1.795 124.661 122.820 0.077 0.000 1.464 287 A HA -0.456 3.867 4.320 0.004 0.000 0.368 287 A C 1.606 179.228 177.584 0.064 0.000 4.991 287 A CA 2.563 54.632 52.037 0.054 0.000 1.018 287 A CB -1.846 17.173 19.000 0.031 0.000 0.583 287 A HN 0.880 nan 8.150 nan 0.000 0.501 288 D N -0.214 120.229 120.400 0.071 0.000 2.309 288 D HA -0.137 4.505 4.640 0.004 0.000 0.212 288 D C 0.863 177.277 176.300 0.190 0.000 0.968 288 D CA 1.568 55.620 54.000 0.086 0.000 0.882 288 D CB -0.269 40.577 40.800 0.077 0.000 0.918 288 D HN 0.839 nan 8.370 nan 0.000 0.503 289 N N -0.833 117.987 118.700 0.200 0.000 2.241 289 N HA -0.008 4.734 4.740 0.004 0.000 0.238 289 N C 0.936 176.541 175.510 0.158 0.000 1.244 289 N CA -0.192 52.974 53.050 0.192 0.000 0.880 289 N CB -0.062 38.524 38.487 0.165 0.000 1.179 289 N HN 0.006 nan 8.380 nan 0.000 0.513 290 Q N 0.254 120.184 119.800 0.216 0.000 2.187 290 Q HA -0.094 4.249 4.340 0.004 0.000 0.199 290 Q C 1.015 177.103 176.000 0.147 0.000 0.957 290 Q CA 1.178 57.067 55.803 0.145 0.000 0.857 290 Q CB -0.156 28.651 28.738 0.115 0.000 0.929 290 Q HN 0.880 nan 8.270 nan 0.000 0.453 291 H N -2.221 116.845 119.070 -0.007 0.000 2.556 291 H HA 0.086 4.644 4.556 0.004 0.000 0.268 291 H C 1.186 176.498 175.328 -0.026 0.000 0.996 291 H CA 0.322 56.364 56.048 -0.010 0.000 1.157 291 H CB 0.212 29.973 29.762 -0.003 0.000 1.355 291 H HN 0.199 nan 8.280 nan 0.000 0.597 292 L N -0.230 120.828 121.223 -0.275 0.000 2.730 292 L HA 0.220 4.562 4.340 0.004 0.000 0.236 292 L C 0.167 176.885 176.870 -0.254 0.000 1.061 292 L CA -0.233 54.408 54.840 -0.331 0.000 0.898 292 L CB 0.861 42.632 42.059 -0.480 0.000 1.270 292 L HN 0.032 nan 8.230 nan 0.000 0.500 293 V N 1.597 121.367 119.914 -0.241 0.000 2.381 293 V HA 0.121 4.244 4.120 0.004 0.000 0.257 293 V C 0.400 176.430 176.094 -0.108 0.000 1.057 293 V CA 0.267 62.405 62.300 -0.269 0.000 1.013 293 V CB 0.411 32.092 31.823 -0.236 0.000 1.069 293 V HN 0.258 nan 8.190 nan 0.000 0.484 294 S N 5.885 121.536 115.700 -0.081 0.000 2.568 294 S HA 0.571 5.044 4.470 0.004 0.000 0.302 294 S C -1.666 172.943 174.600 0.016 0.000 1.082 294 S CA -1.642 56.558 58.200 -0.000 0.000 1.009 294 S CB 2.104 65.329 63.200 0.041 0.000 1.069 294 S HN 0.431 nan 8.310 nan 0.000 0.500 295 P HA -0.086 nan 4.420 nan 0.000 0.216 295 P C 1.004 178.352 177.300 0.079 0.000 1.150 295 P CA 1.014 64.153 63.100 0.064 0.000 0.843 295 P CB 0.194 31.935 31.700 0.068 0.000 0.787 296 E N -0.622 119.643 120.200 0.108 0.000 2.106 296 E HA -0.099 4.253 4.350 0.004 0.000 0.192 296 E C 2.003 178.670 176.600 0.111 0.000 0.984 296 E CA 1.255 57.767 56.400 0.187 0.000 0.806 296 E CB -0.976 28.860 29.700 0.226 0.000 0.750 296 E HN 0.062 nan 8.360 nan 0.000 0.458 297 A N 0.490 123.335 122.820 0.041 0.000 1.855 297 A HA -0.144 4.178 4.320 0.004 0.000 0.215 297 A C 2.304 179.771 177.584 -0.195 0.000 1.191 297 A CA 1.398 53.306 52.037 -0.216 0.000 0.613 297 A CB -0.735 18.194 19.000 -0.119 0.000 0.829 297 A HN 0.295 nan 8.150 nan 0.000 0.442 298 I N -0.180 120.283 120.570 -0.178 0.000 2.208 298 I HA -0.291 3.881 4.170 0.004 0.000 0.245 298 I C 2.335 178.331 176.117 -0.202 0.000 1.097 298 I CA 2.081 63.238 61.300 -0.240 0.000 1.363 298 I CB -0.451 37.522 38.000 -0.045 0.000 1.051 298 I HN 0.454 nan 8.210 nan 0.000 0.413 299 D N 0.677 121.057 120.400 -0.033 0.000 2.117 299 D HA -0.275 4.367 4.640 0.004 0.000 0.197 299 D C 2.054 178.350 176.300 -0.006 0.000 0.987 299 D CA 1.303 55.343 54.000 0.068 0.000 0.829 299 D CB -0.133 40.791 40.800 0.206 0.000 0.961 299 D HN 0.271 nan 8.370 nan 0.000 0.460 300 F N 0.634 120.338 119.950 -0.409 0.000 2.146 300 F HA -0.053 4.476 4.527 0.004 0.000 0.298 300 F C 1.884 177.356 175.800 -0.546 0.000 1.096 300 F CA 0.984 58.532 58.000 -0.753 0.000 1.275 300 F CB -0.813 37.404 39.000 -1.304 0.000 1.008 300 F HN 0.112 nan 8.300 nan 0.000 0.480 301 L N 1.003 121.799 121.223 -0.710 0.000 2.017 301 L HA -0.187 4.155 4.340 0.004 0.000 0.208 301 L C 1.998 178.470 176.870 -0.663 0.000 1.073 301 L CA 2.562 56.948 54.840 -0.757 0.000 0.745 301 L CB -1.415 40.254 42.059 -0.650 0.000 0.894 301 L HN 0.284 nan 8.230 nan 0.000 0.432 302 D N -0.788 119.316 120.400 -0.493 0.000 2.221 302 D HA -0.224 4.419 4.640 0.004 0.000 0.204 302 D C 1.819 178.129 176.300 0.016 0.000 0.982 302 D CA 1.347 55.316 54.000 -0.051 0.000 0.857 302 D CB 0.031 40.963 40.800 0.219 0.000 0.934 302 D HN 0.407 nan 8.370 nan 0.000 0.475 303 K N -0.759 119.579 120.400 -0.103 0.000 2.404 303 K HA 0.148 4.471 4.320 0.004 0.000 0.194 303 K C 1.505 178.042 176.600 -0.105 0.000 1.023 303 K CA -0.003 56.264 56.287 -0.032 0.000 1.094 303 K CB 0.549 33.075 32.500 0.042 0.000 0.841 303 K HN 0.253 nan 8.250 nan 0.000 0.523 304 L N 0.154 121.213 121.223 -0.274 0.000 2.286 304 L HA 0.115 4.458 4.340 0.004 0.000 0.203 304 L C 0.657 177.440 176.870 -0.145 0.000 1.068 304 L CA 0.278 54.948 54.840 -0.283 0.000 0.811 304 L CB 0.259 41.977 42.059 -0.568 0.000 0.989 304 L HN 0.069 nan 8.230 nan 0.000 0.467 305 L N 2.300 123.409 121.223 -0.190 0.000 2.422 305 L HA 0.232 4.574 4.340 0.004 0.000 0.256 305 L C -0.384 176.634 176.870 0.247 0.000 1.202 305 L CA -0.042 54.731 54.840 -0.112 0.000 1.119 305 L CB -0.292 41.642 42.059 -0.209 0.000 1.383 305 L HN 0.129 nan 8.230 nan 0.000 0.411 306 R N 1.013 121.716 120.500 0.339 0.000 2.534 306 R HA 0.220 4.562 4.340 0.004 0.000 0.301 306 R C 0.187 176.565 176.300 0.130 0.000 0.961 306 R CA -0.772 55.457 56.100 0.216 0.000 0.871 306 R CB 1.643 32.047 30.300 0.173 0.000 1.170 306 R HN 0.223 nan 8.270 nan 0.000 0.446 307 Y N 0.637 120.914 120.300 -0.038 0.000 2.040 307 Y HA -0.265 4.287 4.550 0.004 0.000 0.275 307 Y C 1.237 176.745 175.900 -0.653 0.000 1.171 307 Y CA 1.715 59.500 58.100 -0.524 0.000 1.123 307 Y CB -0.075 38.041 38.460 -0.573 0.000 0.963 307 Y HN 0.467 nan 8.280 nan 0.000 0.493 308 D N 0.587 120.956 120.400 -0.052 0.000 2.368 308 D HA -0.081 4.562 4.640 0.004 0.000 0.268 308 D C 1.269 177.642 176.300 0.121 0.000 1.298 308 D CA 0.166 54.288 54.000 0.203 0.000 0.938 308 D CB 0.127 41.118 40.800 0.318 0.000 1.101 308 D HN 0.502 nan 8.370 nan 0.000 0.509 309 H N 2.982 122.113 119.070 0.100 0.000 2.426 309 H HA -0.170 4.388 4.556 0.004 0.000 0.298 309 H C 1.014 176.414 175.328 0.121 0.000 1.107 309 H CA 1.003 57.100 56.048 0.081 0.000 1.298 309 H CB -0.080 29.706 29.762 0.040 0.000 1.377 309 H HN 0.539 nan 8.280 nan 0.000 0.519 310 Q N 0.543 120.207 119.800 -0.228 0.000 2.297 310 Q HA -0.062 4.280 4.340 0.004 0.000 0.204 310 Q C 1.718 177.736 176.000 0.029 0.000 0.962 310 Q CA 0.853 56.611 55.803 -0.075 0.000 0.879 310 Q CB 0.151 28.840 28.738 -0.083 0.000 0.947 310 Q HN 0.669 nan 8.270 nan 0.000 0.462 311 E N 0.257 120.495 120.200 0.062 0.000 2.371 311 E HA -0.005 4.347 4.350 0.004 0.000 0.194 311 E C 0.009 176.665 176.600 0.095 0.000 1.012 311 E CA -0.098 56.355 56.400 0.088 0.000 0.860 311 E CB 0.390 30.160 29.700 0.116 0.000 0.811 311 E HN 0.196 nan 8.360 nan 0.000 0.502 312 R N 0.762 121.325 120.500 0.106 0.000 2.738 312 R HA 0.174 4.517 4.340 0.004 0.000 0.268 312 R C 0.222 176.572 176.300 0.083 0.000 1.062 312 R CA -0.247 55.915 56.100 0.103 0.000 1.158 312 R CB 0.557 30.941 30.300 0.139 0.000 1.046 312 R HN 0.027 nan 8.270 nan 0.000 0.493 313 L N 0.940 122.205 121.223 0.070 0.000 2.473 313 L HA 0.104 4.447 4.340 0.004 0.000 0.268 313 L C 0.983 177.902 176.870 0.082 0.000 1.215 313 L CA 0.025 54.916 54.840 0.085 0.000 0.823 313 L CB 0.450 42.578 42.059 0.115 0.000 1.099 313 L HN 0.762 nan 8.230 nan 0.000 0.483 314 T N -1.673 112.925 114.554 0.074 0.000 2.934 314 T HA 0.470 4.822 4.350 0.004 0.000 0.283 314 T C 0.995 175.747 174.700 0.088 0.000 1.005 314 T CA -0.278 61.862 62.100 0.067 0.000 1.041 314 T CB 1.749 70.619 68.868 0.003 0.000 1.042 314 T HN 0.634 nan 8.240 nan 0.000 0.505 315 A N 1.337 124.234 122.820 0.129 0.000 1.903 315 A HA -0.095 4.227 4.320 0.004 0.000 0.219 315 A C 2.147 179.743 177.584 0.020 0.000 1.191 315 A CA 2.079 54.166 52.037 0.084 0.000 0.638 315 A CB -1.205 17.864 19.000 0.116 0.000 0.823 315 A HN 0.928 nan 8.150 nan 0.000 0.451 316 L N -0.283 120.963 121.223 0.038 0.000 2.046 316 L HA -0.181 4.161 4.340 0.004 0.000 0.208 316 L C 2.317 179.198 176.870 0.018 0.000 1.077 316 L CA 2.533 57.380 54.840 0.011 0.000 0.747 316 L CB -0.522 41.549 42.059 0.019 0.000 0.896 316 L HN 0.547 nan 8.230 nan 0.000 0.432 317 E N -0.378 119.845 120.200 0.039 0.000 2.031 317 E HA -0.256 4.097 4.350 0.004 0.000 0.193 317 E C 2.211 178.886 176.600 0.124 0.000 0.994 317 E CA 1.192 57.636 56.400 0.073 0.000 0.800 317 E CB -0.418 29.331 29.700 0.081 0.000 0.752 317 E HN 0.660 nan 8.360 nan 0.000 0.447 318 A N 1.303 124.212 122.820 0.147 0.000 1.958 318 A HA -0.240 4.082 4.320 0.004 0.000 0.221 318 A C 2.135 179.762 177.584 0.072 0.000 1.178 318 A CA 1.734 53.910 52.037 0.231 0.000 0.642 318 A CB -0.611 18.556 19.000 0.278 0.000 0.816 318 A HN 0.202 nan 8.150 nan 0.000 0.453 319 M N -0.170 119.386 119.600 -0.073 0.000 2.549 319 M HA -0.081 4.401 4.480 0.004 0.000 0.260 319 M C 1.751 178.139 176.300 0.147 0.000 1.076 319 M CA 1.583 56.812 55.300 -0.119 0.000 1.090 319 M CB -0.387 32.075 32.600 -0.230 0.000 1.418 319 M HN 0.704 nan 8.290 nan 0.000 0.486 320 T N -4.231 110.412 114.554 0.148 0.000 3.054 320 T HA 0.038 4.390 4.350 0.004 0.000 0.255 320 T C 0.599 175.401 174.700 0.171 0.000 1.035 320 T CA -0.354 61.832 62.100 0.143 0.000 0.941 320 T CB -0.244 68.675 68.868 0.086 0.000 1.026 320 T HN 0.281 nan 8.240 nan 0.000 0.533 321 H N 2.847 122.013 119.070 0.160 0.000 2.928 321 H HA 0.160 4.718 4.556 0.004 0.000 0.338 321 H C -1.917 173.461 175.328 0.085 0.000 1.047 321 H CA -1.459 54.670 56.048 0.134 0.000 1.435 321 H CB 1.548 31.398 29.762 0.147 0.000 1.428 321 H HN -0.024 nan 8.280 nan 0.000 0.590 322 P HA -0.196 nan 4.420 nan 0.000 0.221 322 P C 1.023 178.367 177.300 0.074 0.000 1.141 322 P CA 1.129 64.215 63.100 -0.024 0.000 0.794 322 P CB -0.260 31.364 31.700 -0.126 0.000 0.764 323 Y N -0.779 119.609 120.300 0.146 0.000 2.274 323 Y HA -0.128 4.425 4.550 0.004 0.000 0.290 323 Y C 1.366 176.908 175.900 -0.598 0.000 1.145 323 Y CA 1.496 59.397 58.100 -0.332 0.000 1.203 323 Y CB -0.628 37.337 38.460 -0.824 0.000 0.984 323 Y HN -0.121 nan 8.280 nan 0.000 0.533 324 F N 0.494 120.293 119.950 -0.253 0.000 2.693 324 F HA 0.105 4.634 4.527 0.004 0.000 0.303 324 F C 2.255 177.835 175.800 -0.367 0.000 1.097 324 F CA 0.282 58.028 58.000 -0.423 0.000 1.330 324 F CB -0.631 38.173 39.000 -0.327 0.000 1.067 324 F HN 0.154 nan 8.300 nan 0.000 0.565 325 Q N 0.959 120.691 119.800 -0.113 0.000 2.133 325 Q HA -0.333 4.010 4.340 0.004 0.000 0.208 325 Q C 1.967 177.903 176.000 -0.107 0.000 0.991 325 Q CA 2.264 58.014 55.803 -0.088 0.000 0.867 325 Q CB -0.399 28.299 28.738 -0.067 0.000 0.911 325 Q HN 0.572 nan 8.270 nan 0.000 0.417 326 Q N -0.207 119.521 119.800 -0.120 0.000 2.137 326 Q HA -0.074 4.269 4.340 0.004 0.000 0.198 326 Q C 2.165 178.148 176.000 -0.029 0.000 0.960 326 Q CA 1.268 57.046 55.803 -0.041 0.000 0.847 326 Q CB 0.270 29.034 28.738 0.043 0.000 0.915 326 Q HN 0.409 nan 8.270 nan 0.000 0.448 327 V N 0.962 120.776 119.914 -0.167 0.000 2.343 327 V HA -0.273 3.849 4.120 0.004 0.000 0.247 327 V C 2.292 178.206 176.094 -0.301 0.000 1.051 327 V CA 1.850 63.996 62.300 -0.257 0.000 1.036 327 V CB -0.557 30.927 31.823 -0.565 0.000 0.654 327 V HN 0.323 nan 8.190 nan 0.000 0.451 328 R N 0.535 120.812 120.500 -0.373 0.000 2.066 328 R HA 0.012 4.354 4.340 0.004 0.000 0.232 328 R C 1.585 177.839 176.300 -0.076 0.000 1.131 328 R CA 1.258 57.230 56.100 -0.213 0.000 0.955 328 R CB -0.514 29.710 30.300 -0.126 0.000 0.851 328 R HN 0.467 nan 8.270 nan 0.000 0.432 329 A N 0.556 123.337 122.820 -0.066 0.000 3.030 329 A HA 0.368 4.691 4.320 0.004 0.000 0.273 329 A C 0.653 178.224 177.584 -0.022 0.000 1.841 329 A CA 0.833 52.850 52.037 -0.033 0.000 1.479 329 A CB -0.418 18.562 19.000 -0.034 0.000 1.048 329 A HN 0.470 nan 8.150 nan 0.000 0.612 330 A N 0.280 123.093 122.820 -0.011 0.000 2.509 330 A HA 0.152 4.474 4.320 0.004 0.000 0.157 330 A C 1.094 178.688 177.584 0.018 0.000 1.886 330 A CA 0.446 52.484 52.037 0.002 0.000 1.223 330 A CB -0.103 18.910 19.000 0.022 0.000 1.330 330 A HN 0.462 nan 8.150 nan 0.000 0.381 331 E N 0.672 120.888 120.200 0.027 0.000 2.307 331 E HA 0.051 4.404 4.350 0.004 0.000 0.195 331 E C 0.050 176.668 176.600 0.030 0.000 0.975 331 E CA 0.189 56.617 56.400 0.045 0.000 0.878 331 E CB 0.041 29.789 29.700 0.079 0.000 0.845 331 E HN 0.479 nan 8.360 nan 0.000 0.488 332 N N 0.542 119.254 118.700 0.020 0.000 2.389 332 N HA 0.042 4.784 4.740 0.004 0.000 0.237 332 N C 0.449 175.962 175.510 0.005 0.000 1.148 332 N CA 0.263 53.322 53.050 0.014 0.000 0.854 332 N CB 1.179 39.672 38.487 0.011 0.000 1.115 332 N HN -0.042 nan 8.380 nan 0.000 0.492 333 S N 0.065 115.767 115.700 0.004 0.000 3.364 333 S HA -0.010 4.462 4.470 0.004 0.000 0.257 333 S C -0.028 174.571 174.600 -0.003 0.000 1.098 333 S CA -0.258 57.940 58.200 -0.003 0.000 0.888 333 S CB 0.274 63.467 63.200 -0.011 0.000 0.925 333 S HN 0.393 nan 8.310 nan 0.000 0.442 334 R N 0.000 120.501 120.500 0.001 0.000 2.786 334 R HA 0.000 4.342 4.340 0.004 0.000 0.208 334 R CA 0.000 56.101 56.100 0.001 0.000 0.921 334 R CB 0.000 30.306 30.300 0.010 0.000 0.687 334 R HN 0.000 nan 8.270 nan 0.000 0.535