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 3nxk_1_C DATA FIRST_RESID 5 DATA SEQUENCE KSRIAILGTG GTIAGFIDST IATTGYAAGA IDIDVLIKAV PQIRDLADIS DATA SEQUENCE WEQIANIDSS NXCDEIWLRL AKKIAKLFAE GIDGVVITHG TDTXEETAYF DATA SEQUENCE LNLTIKSDKP VVLVGAXRPS TAISADGPKN LYNAVALVVN KEAKNKGVXV DATA SEQUENCE AINDKILSAR GVVKTHSLNV DAFSSPDFGD LGYIVDGKVF FYNNVIKAHT DATA SEQUENCE KNAPFDVSKL TSLPKVDILY SYSNDGSGVA AKALFEHGTK GIVVAGSGAG DATA SEQUENCE SIHKNQKDVL KELLKKGLKV VVSSRVVAGC VAVSDSDEKL GFISAEDLNP DATA SEQUENCE QKARVLLXLA LTKTSDPKKI QEYFLKY 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.603 176.600 0.006 0.000 0.988 5 K CA 0.000 56.289 56.287 0.004 0.000 0.838 5 K CB 0.000 32.505 32.500 0.008 0.000 1.064 6 S N 1.351 117.053 115.700 0.004 0.000 2.559 6 S HA 0.054 4.524 4.470 -0.001 0.000 0.282 6 S C 0.211 174.823 174.600 0.019 0.000 1.336 6 S CA 0.183 58.388 58.200 0.010 0.000 1.037 6 S CB 0.395 63.599 63.200 0.007 0.000 0.853 6 S HN 0.339 nan 8.310 nan 0.000 0.523 7 R N 2.184 122.702 120.500 0.029 0.000 2.205 7 R HA 0.350 4.689 4.340 -0.001 0.000 0.342 7 R C -0.895 175.436 176.300 0.052 0.000 1.058 7 R CA -0.106 56.015 56.100 0.035 0.000 0.904 7 R CB 0.116 30.436 30.300 0.035 0.000 1.089 7 R HN 0.367 nan 8.270 nan 0.000 0.471 8 I N 2.921 123.518 120.570 0.044 0.000 2.406 8 I HA 0.397 4.566 4.170 -0.001 0.000 0.290 8 I C -0.038 176.106 176.117 0.044 0.000 0.999 8 I CA -0.940 60.391 61.300 0.051 0.000 1.124 8 I CB 1.646 39.669 38.000 0.038 0.000 1.289 8 I HN 0.600 nan 8.210 nan 0.000 0.441 9 A N 7.884 130.724 122.820 0.033 0.000 2.292 9 A HA 0.776 5.096 4.320 -0.001 0.000 0.319 9 A C -0.293 177.315 177.584 0.041 0.000 1.206 9 A CA -0.485 51.565 52.037 0.022 0.000 0.835 9 A CB 0.519 19.498 19.000 -0.035 0.000 1.164 9 A HN 0.626 nan 8.150 nan 0.000 0.505 10 I N 3.411 124.037 120.570 0.094 0.000 2.339 10 I HA 0.262 4.432 4.170 -0.001 0.000 0.290 10 I C -0.713 175.479 176.117 0.125 0.000 0.994 10 I CA -0.227 61.134 61.300 0.101 0.000 1.191 10 I CB 1.222 39.289 38.000 0.113 0.000 1.343 10 I HN 0.466 nan 8.210 nan 0.000 0.458 11 L N 6.098 127.370 121.223 0.082 0.000 2.265 11 L HA 0.480 4.819 4.340 -0.001 0.000 0.289 11 L C 0.710 177.632 176.870 0.086 0.000 1.033 11 L CA -0.551 54.341 54.840 0.086 0.000 0.814 11 L CB 1.373 43.462 42.059 0.050 0.000 1.203 11 L HN 0.669 nan 8.230 nan 0.000 0.423 12 G N 1.022 109.881 108.800 0.099 0.000 2.355 12 G HA2 0.340 4.299 3.960 -0.001 0.000 0.276 12 G HA3 0.340 4.299 3.960 -0.001 0.000 0.276 12 G C 0.393 175.322 174.900 0.048 0.000 1.198 12 G CA -0.066 45.072 45.100 0.064 0.000 0.876 12 G HN 0.635 nan 8.290 nan 0.000 0.478 13 T N 0.676 115.243 114.554 0.022 0.000 2.955 13 T HA 0.478 4.827 4.350 -0.001 0.000 0.251 13 T C 1.291 175.957 174.700 -0.057 0.000 1.002 13 T CA 1.386 63.475 62.100 -0.018 0.000 0.970 13 T CB -0.065 68.779 68.868 -0.041 0.000 1.091 13 T HN 1.484 nan 8.240 nan 0.000 0.495 14 G N 0.211 108.990 108.800 -0.035 0.000 2.348 14 G HA2 0.385 4.345 3.960 -0.001 0.000 0.199 14 G HA3 0.385 4.345 3.960 -0.001 0.000 0.199 14 G C 0.275 175.171 174.900 -0.006 0.000 1.235 14 G CA -0.202 44.885 45.100 -0.022 0.000 1.264 14 G HN 1.255 nan 8.290 nan 0.000 0.543 15 G N -2.583 106.225 108.800 0.013 0.000 2.760 15 G HA2 0.217 4.176 3.960 -0.001 0.000 0.246 15 G HA3 0.217 4.176 3.960 -0.001 0.000 0.246 15 G C 0.895 175.859 174.900 0.107 0.000 1.359 15 G CA 0.807 45.947 45.100 0.067 0.000 0.861 15 G HN 1.915 nan 8.290 nan 0.000 0.541 16 T N 0.207 114.846 114.554 0.140 0.000 2.881 16 T HA -0.058 4.292 4.350 -0.001 0.000 0.270 16 T C 2.437 177.099 174.700 -0.063 0.000 1.068 16 T CA 1.521 63.652 62.100 0.052 0.000 1.131 16 T CB -0.129 68.730 68.868 -0.014 0.000 0.871 16 T HN 0.586 nan 8.240 nan 0.000 0.479 17 I N 0.941 121.506 120.570 -0.008 0.000 2.423 17 I HA -0.141 4.028 4.170 -0.001 0.000 0.254 17 I C 1.983 178.089 176.117 -0.018 0.000 1.151 17 I CA 0.921 62.209 61.300 -0.021 0.000 1.421 17 I CB -0.141 37.862 38.000 0.004 0.000 1.079 17 I HN 0.194 nan 8.210 nan 0.000 0.431 18 A N 0.399 123.221 122.820 0.004 0.000 2.460 18 A HA 0.414 4.734 4.320 -0.001 0.000 0.258 18 A C 0.999 178.615 177.584 0.052 0.000 1.300 18 A CA 0.156 52.202 52.037 0.014 0.000 0.913 18 A CB -0.878 18.128 19.000 0.009 0.000 1.031 18 A HN 0.403 nan 8.150 nan 0.000 0.512 19 G N -0.745 108.074 108.800 0.031 0.000 2.527 19 G HA2 0.417 4.376 3.960 -0.001 0.000 0.248 19 G HA3 0.417 4.376 3.960 -0.001 0.000 0.248 19 G C -0.726 174.260 174.900 0.143 0.000 1.231 19 G CA -0.103 45.046 45.100 0.081 0.000 0.838 19 G HN 0.327 nan 8.290 nan 0.000 0.570 20 F N 0.877 120.864 119.950 0.063 0.000 2.599 20 F HA 0.813 5.340 4.527 -0.001 0.000 0.311 20 F C -0.667 175.188 175.800 0.092 0.000 1.076 20 F CA -1.162 56.865 58.000 0.045 0.000 0.937 20 F CB 1.945 40.962 39.000 0.030 0.000 1.282 20 F HN 0.487 nan 8.300 nan 0.000 0.460 21 I N 2.975 122.954 120.570 -0.985 0.000 2.897 21 I HA 0.142 4.311 4.170 -0.001 0.000 0.299 21 I C -0.628 174.997 176.117 -0.820 0.000 1.527 21 I CA -0.472 60.491 61.300 -0.563 0.000 0.979 21 I CB 2.077 40.004 38.000 -0.122 0.000 1.360 21 I HN 0.610 nan 8.210 nan 0.000 0.495 22 D N 1.748 121.961 120.400 -0.312 0.000 2.084 22 D HA -0.072 4.568 4.640 -0.001 0.000 0.196 22 D C 0.920 177.123 176.300 -0.162 0.000 0.985 22 D CA 1.337 55.236 54.000 -0.167 0.000 0.826 22 D CB 0.102 40.904 40.800 0.004 0.000 0.978 22 D HN 0.365 nan 8.370 nan 0.000 0.456 23 S N -0.767 114.862 115.700 -0.120 0.000 2.564 23 S HA 0.056 4.526 4.470 -0.001 0.000 0.278 23 S C 1.244 175.775 174.600 -0.117 0.000 1.333 23 S CA -0.144 58.004 58.200 -0.088 0.000 1.048 23 S CB 1.232 64.401 63.200 -0.051 0.000 0.900 23 S HN 0.035 nan 8.310 nan 0.000 0.505 24 T N 4.324 118.827 114.554 -0.086 0.000 2.978 24 T HA 0.086 4.436 4.350 -0.001 0.000 0.262 24 T C 1.557 176.220 174.700 -0.062 0.000 1.063 24 T CA 0.827 62.877 62.100 -0.082 0.000 1.140 24 T CB -0.230 68.602 68.868 -0.060 0.000 0.886 24 T HN 0.607 nan 8.240 nan 0.000 0.470 25 I N 1.400 121.944 120.570 -0.044 0.000 2.928 25 I HA 0.141 4.310 4.170 -0.001 0.000 0.266 25 I C 1.270 177.373 176.117 -0.023 0.000 1.234 25 I CA -0.025 61.257 61.300 -0.029 0.000 1.483 25 I CB -0.315 37.673 38.000 -0.019 0.000 1.097 25 I HN 0.091 nan 8.210 nan 0.000 0.455 26 A N -0.487 122.317 122.820 -0.027 0.000 2.407 26 A HA 0.420 4.739 4.320 -0.001 0.000 0.248 26 A C 0.989 178.584 177.584 0.019 0.000 1.082 26 A CA 0.326 52.362 52.037 -0.001 0.000 0.785 26 A CB 0.295 19.293 19.000 -0.003 0.000 1.020 26 A HN 0.225 nan 8.150 nan 0.000 0.489 27 T N -0.362 114.239 114.554 0.077 0.000 3.074 27 T HA 0.027 4.377 4.350 -0.001 0.000 0.258 27 T C 1.715 176.611 174.700 0.325 0.000 0.891 27 T CA 0.810 62.990 62.100 0.134 0.000 0.867 27 T CB -0.131 68.777 68.868 0.066 0.000 1.261 27 T HN 0.883 nan 8.240 nan 0.000 0.537 28 T N -0.478 114.189 114.554 0.189 0.000 2.901 28 T HA 0.195 4.545 4.350 -0.001 0.000 0.252 28 T C 1.797 176.469 174.700 -0.045 0.000 1.035 28 T CA 0.928 63.089 62.100 0.102 0.000 1.142 28 T CB -0.446 68.442 68.868 0.035 0.000 0.869 28 T HN 0.273 nan 8.240 nan 0.000 0.442 29 G N 1.807 110.602 108.800 -0.009 0.000 3.882 29 G HA2 0.473 4.432 3.960 -0.001 0.000 0.283 29 G HA3 0.473 4.432 3.960 -0.001 0.000 0.283 29 G C -0.111 174.759 174.900 -0.051 0.000 1.283 29 G CA -0.877 44.173 45.100 -0.084 0.000 1.402 29 G HN 0.688 nan 8.290 nan 0.000 0.618 30 Y N -1.481 118.816 120.300 -0.005 0.000 2.340 30 Y HA 0.712 5.262 4.550 -0.001 0.000 0.327 30 Y C 0.316 176.237 175.900 0.034 0.000 1.321 30 Y CA -1.849 56.251 58.100 0.001 0.000 1.433 30 Y CB 1.165 39.617 38.460 -0.012 0.000 1.373 30 Y HN 0.085 nan 8.280 nan 0.000 0.538 31 A N 1.262 124.255 122.820 0.287 0.000 2.511 31 A HA 0.710 5.029 4.320 -0.001 0.000 0.340 31 A C -0.142 177.605 177.584 0.271 0.000 1.396 31 A CA -0.524 51.631 52.037 0.196 0.000 0.887 31 A CB -0.982 18.124 19.000 0.177 0.000 1.145 31 A HN 1.106 nan 8.150 nan 0.000 0.497 32 A N 1.598 124.582 122.820 0.273 0.000 2.524 32 A HA 0.495 4.815 4.320 -0.001 0.000 0.250 32 A C 1.402 179.062 177.584 0.126 0.000 1.078 32 A CA 0.727 52.915 52.037 0.253 0.000 0.761 32 A CB -0.455 18.698 19.000 0.255 0.000 1.012 32 A HN 2.575 nan 8.150 nan 0.000 0.500 33 G N 0.738 109.597 108.800 0.099 0.000 2.204 33 G HA2 0.136 4.095 3.960 -0.001 0.000 0.244 33 G HA3 0.136 4.095 3.960 -0.001 0.000 0.244 33 G C 0.662 175.587 174.900 0.042 0.000 1.062 33 G CA 0.566 45.696 45.100 0.050 0.000 0.798 33 G HN 1.933 nan 8.290 nan 0.000 0.496 34 A N -1.167 121.691 122.820 0.062 0.000 2.063 34 A HA 0.695 5.015 4.320 -0.001 0.000 0.211 34 A C 0.862 178.436 177.584 -0.016 0.000 1.177 34 A CA 0.873 52.927 52.037 0.028 0.000 0.759 34 A CB 0.314 19.358 19.000 0.072 0.000 0.857 34 A HN 0.668 nan 8.150 nan 0.000 0.468 35 I N 1.681 122.256 120.570 0.007 0.000 2.321 35 I HA 0.195 4.364 4.170 -0.001 0.000 0.291 35 I C -0.520 175.569 176.117 -0.048 0.000 0.998 35 I CA -0.641 60.645 61.300 -0.024 0.000 1.227 35 I CB 1.198 39.202 38.000 0.006 0.000 1.368 35 I HN 0.119 nan 8.210 nan 0.000 0.466 36 D N 5.471 125.825 120.400 -0.076 0.000 2.443 36 D HA -0.019 4.621 4.640 -0.001 0.000 0.239 36 D C 1.408 177.598 176.300 -0.185 0.000 1.136 36 D CA 0.195 54.131 54.000 -0.107 0.000 0.879 36 D CB 1.391 42.124 40.800 -0.112 0.000 1.195 36 D HN 0.473 nan 8.370 nan 0.000 0.443 37 I N 2.433 122.875 120.570 -0.215 0.000 2.361 37 I HA -0.254 3.915 4.170 -0.001 0.000 0.251 37 I C 1.764 177.584 176.117 -0.495 0.000 1.133 37 I CA 1.471 62.614 61.300 -0.262 0.000 1.413 37 I CB -0.176 37.741 38.000 -0.139 0.000 1.073 37 I HN 0.471 nan 8.210 nan 0.000 0.424 38 D N 0.226 120.092 120.400 -0.890 0.000 2.219 38 D HA -0.132 4.508 4.640 -0.001 0.000 0.205 38 D C 2.086 178.098 176.300 -0.479 0.000 0.970 38 D CA 0.811 54.173 54.000 -1.063 0.000 0.851 38 D CB -0.847 39.013 40.800 -1.567 0.000 0.943 38 D HN 0.264 nan 8.370 nan 0.000 0.488 39 V N 0.906 120.623 119.914 -0.329 0.000 2.295 39 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 39 V C 2.674 178.683 176.094 -0.141 0.000 1.049 39 V CA 0.994 63.185 62.300 -0.181 0.000 1.024 39 V CB -0.464 31.283 31.823 -0.127 0.000 0.648 39 V HN 0.203 nan 8.190 nan 0.000 0.447 40 L N -0.540 120.596 121.223 -0.146 0.000 2.079 40 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 40 L C 2.212 179.029 176.870 -0.089 0.000 1.081 40 L CA 1.933 56.715 54.840 -0.096 0.000 0.752 40 L CB -1.010 40.998 42.059 -0.085 0.000 0.896 40 L HN 0.309 nan 8.230 nan 0.000 0.433 41 I N -0.616 119.873 120.570 -0.135 0.000 2.163 41 I HA -0.300 3.870 4.170 -0.001 0.000 0.240 41 I C 2.316 178.400 176.117 -0.056 0.000 1.081 41 I CA 0.938 62.183 61.300 -0.093 0.000 1.353 41 I CB -0.410 37.512 38.000 -0.130 0.000 1.054 41 I HN 0.211 nan 8.210 nan 0.000 0.407 42 K N 1.277 121.632 120.400 -0.076 0.000 2.218 42 K HA -0.179 4.140 4.320 -0.001 0.000 0.205 42 K C 2.064 178.650 176.600 -0.023 0.000 1.046 42 K CA 1.599 57.862 56.287 -0.039 0.000 0.933 42 K CB -0.347 32.125 32.500 -0.046 0.000 0.728 42 K HN 0.370 nan 8.250 nan 0.000 0.454 43 A N 1.164 123.966 122.820 -0.029 0.000 2.119 43 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 43 A C 1.107 178.687 177.584 -0.007 0.000 1.152 43 A CA 0.505 52.531 52.037 -0.018 0.000 0.708 43 A CB 0.204 19.190 19.000 -0.023 0.000 0.805 43 A HN 0.063 nan 8.150 nan 0.000 0.460 44 V N -0.307 119.611 119.914 0.006 0.000 2.235 44 V HA 0.209 4.329 4.120 -0.001 0.000 0.266 44 V C -2.128 173.994 176.094 0.048 0.000 1.055 44 V CA -1.141 61.178 62.300 0.031 0.000 0.844 44 V CB 0.765 32.630 31.823 0.070 0.000 1.097 44 V HN 0.121 nan 8.190 nan 0.000 0.453 45 P HA -0.167 nan 4.420 nan 0.000 0.217 45 P C 1.375 178.711 177.300 0.060 0.000 1.148 45 P CA 1.203 64.324 63.100 0.035 0.000 0.828 45 P CB 0.231 31.942 31.700 0.019 0.000 0.783 46 Q N -1.449 118.400 119.800 0.081 0.000 2.500 46 Q HA -0.018 4.322 4.340 -0.001 0.000 0.213 46 Q C 1.933 178.052 176.000 0.199 0.000 0.974 46 Q CA 0.698 56.581 55.803 0.134 0.000 0.918 46 Q CB -0.858 27.951 28.738 0.120 0.000 0.980 46 Q HN 0.306 nan 8.270 nan 0.000 0.505 47 I N 0.648 121.314 120.570 0.161 0.000 2.286 47 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 47 I C 2.042 178.190 176.117 0.052 0.000 1.104 47 I CA 0.954 62.314 61.300 0.100 0.000 1.397 47 I CB -0.029 38.017 38.000 0.077 0.000 1.072 47 I HN 0.220 nan 8.210 nan 0.000 0.417 48 R N 0.023 120.557 120.500 0.056 0.000 2.328 48 R HA -0.098 4.241 4.340 -0.001 0.000 0.207 48 R C 0.845 177.170 176.300 0.041 0.000 1.056 48 R CA 1.116 57.244 56.100 0.046 0.000 1.016 48 R CB -0.563 29.766 30.300 0.048 0.000 0.872 48 R HN 0.295 nan 8.270 nan 0.000 0.471 49 D N 0.958 121.388 120.400 0.050 0.000 2.289 49 D HA 0.034 4.674 4.640 -0.001 0.000 0.207 49 D C 1.778 178.096 176.300 0.030 0.000 0.966 49 D CA 0.642 54.669 54.000 0.045 0.000 0.868 49 D CB 0.199 41.037 40.800 0.063 0.000 0.943 49 D HN 0.266 nan 8.370 nan 0.000 0.514 50 L N -0.310 120.921 121.223 0.013 0.000 2.307 50 L HA 0.267 4.607 4.340 -0.001 0.000 0.211 50 L C 0.919 177.777 176.870 -0.020 0.000 1.099 50 L CA 0.181 55.007 54.840 -0.024 0.000 0.816 50 L CB 0.154 42.155 42.059 -0.098 0.000 0.952 50 L HN -0.100 nan 8.230 nan 0.000 0.455 51 A N -1.325 121.493 122.820 -0.005 0.000 2.586 51 A HA 0.385 4.705 4.320 -0.001 0.000 0.290 51 A C -1.696 175.899 177.584 0.018 0.000 1.086 51 A CA -0.604 51.435 52.037 0.003 0.000 0.665 51 A CB 0.937 19.936 19.000 -0.002 0.000 1.279 51 A HN -0.079 nan 8.150 nan 0.000 0.423 52 D N 1.022 121.434 120.400 0.021 0.000 2.422 52 D HA 0.496 5.135 4.640 -0.001 0.000 0.227 52 D C -0.591 175.731 176.300 0.036 0.000 1.190 52 D CA 0.490 54.506 54.000 0.027 0.000 0.905 52 D CB -0.162 40.650 40.800 0.020 0.000 1.034 52 D HN 0.370 nan 8.370 nan 0.000 0.507 53 I N 2.462 123.064 120.570 0.054 0.000 2.392 53 I HA 0.276 4.446 4.170 -0.001 0.000 0.295 53 I C 0.408 176.590 176.117 0.107 0.000 0.985 53 I CA -0.376 60.972 61.300 0.080 0.000 1.221 53 I CB 1.422 39.478 38.000 0.094 0.000 1.366 53 I HN 0.321 nan 8.210 nan 0.000 0.467 54 S N 5.776 121.534 115.700 0.096 0.000 2.632 54 S HA 0.740 5.210 4.470 -0.001 0.000 0.289 54 S C -1.250 173.432 174.600 0.137 0.000 1.115 54 S CA -0.746 57.477 58.200 0.038 0.000 0.889 54 S CB 2.306 65.465 63.200 -0.069 0.000 1.116 54 S HN 0.788 nan 8.310 nan 0.000 0.486 55 W N 0.039 121.332 121.300 -0.011 0.000 3.025 55 W HA 0.776 5.435 4.660 -0.001 0.000 0.343 55 W C -1.864 174.647 176.519 -0.013 0.000 1.246 55 W CA -0.816 56.522 57.345 -0.012 0.000 1.178 55 W CB 0.630 30.086 29.460 -0.007 0.000 1.463 55 W HN 0.997 nan 8.180 nan 0.000 0.578 56 E N 0.642 121.049 120.200 0.344 0.000 2.400 56 E HA 0.177 4.527 4.350 -0.001 0.000 0.285 56 E C -1.697 175.067 176.600 0.273 0.000 1.005 56 E CA -0.997 55.533 56.400 0.216 0.000 0.816 56 E CB 2.116 31.799 29.700 -0.027 0.000 1.220 56 E HN 0.243 nan 8.360 nan 0.000 0.426 57 Q N 2.181 122.144 119.800 0.272 0.000 2.369 57 Q HA 0.201 4.541 4.340 -0.001 0.000 0.247 57 Q C 0.096 176.152 176.000 0.092 0.000 1.083 57 Q CA 0.087 55.990 55.803 0.166 0.000 0.905 57 Q CB 0.445 29.276 28.738 0.154 0.000 1.305 57 Q HN 0.659 nan 8.270 nan 0.000 0.465 58 I N 2.208 122.822 120.570 0.073 0.000 2.439 58 I HA 0.089 4.259 4.170 -0.001 0.000 0.251 58 I C 0.471 176.609 176.117 0.035 0.000 1.139 58 I CA 1.077 62.407 61.300 0.049 0.000 1.438 58 I CB -0.147 37.884 38.000 0.051 0.000 1.085 58 I HN 0.647 nan 8.210 nan 0.000 0.427 59 A N -0.521 122.317 122.820 0.030 0.000 2.583 59 A HA 0.570 4.889 4.320 -0.001 0.000 0.292 59 A C -0.954 176.632 177.584 0.004 0.000 1.045 59 A CA -0.659 51.384 52.037 0.011 0.000 0.672 59 A CB 0.619 19.616 19.000 -0.004 0.000 1.283 59 A HN -0.067 nan 8.150 nan 0.000 0.419 60 N N 1.163 119.861 118.700 -0.003 0.000 2.791 60 N HA 0.441 5.181 4.740 -0.001 0.000 0.265 60 N C -0.724 174.780 175.510 -0.012 0.000 1.580 60 N CA -0.013 53.033 53.050 -0.006 0.000 0.809 60 N CB 0.487 38.975 38.487 0.002 0.000 1.178 60 N HN 0.803 nan 8.380 nan 0.000 0.499 61 I N -3.315 117.238 120.570 -0.028 0.000 3.133 61 I HA 0.595 4.765 4.170 -0.001 0.000 0.311 61 I C -0.156 175.946 176.117 -0.026 0.000 1.072 61 I CA -0.818 60.464 61.300 -0.029 0.000 1.015 61 I CB 1.792 39.765 38.000 -0.045 0.000 1.233 61 I HN -0.138 nan 8.210 nan 0.000 0.473 62 D N 1.866 122.258 120.400 -0.014 0.000 2.348 62 D HA 0.051 4.690 4.640 -0.001 0.000 0.253 62 D C 1.167 177.460 176.300 -0.012 0.000 1.161 62 D CA 0.244 54.246 54.000 0.003 0.000 0.876 62 D CB 1.585 42.385 40.800 0.000 0.000 1.160 62 D HN 0.734 nan 8.370 nan 0.000 0.459 63 S N 1.702 117.407 115.700 0.008 0.000 2.474 63 S HA -0.152 4.317 4.470 -0.001 0.000 0.235 63 S C 1.885 176.528 174.600 0.072 0.000 0.997 63 S CA 0.852 59.071 58.200 0.031 0.000 0.949 63 S CB 0.178 63.466 63.200 0.146 0.000 0.766 63 S HN 0.353 nan 8.310 nan 0.000 0.517 64 S N 1.915 117.644 115.700 0.048 0.000 2.383 64 S HA -0.023 4.447 4.470 -0.001 0.000 0.229 64 S C 0.834 175.430 174.600 -0.007 0.000 1.030 64 S CA 0.779 58.995 58.200 0.027 0.000 1.002 64 S CB -0.533 62.672 63.200 0.009 0.000 0.829 64 S HN 0.684 nan 8.310 nan 0.000 0.467 68 D N 0.573 120.654 120.400 -0.532 0.000 2.144 68 D HA -0.090 4.549 4.640 -0.001 0.000 0.199 68 D C 1.713 177.889 176.300 -0.205 0.000 0.984 68 D CA 2.132 55.891 54.000 -0.401 0.000 0.834 68 D CB -0.180 40.492 40.800 -0.214 0.000 0.955 68 D HN 0.874 nan 8.370 nan 0.000 0.465 69 E N 1.162 121.266 120.200 -0.160 0.000 2.033 69 E HA -0.187 4.163 4.350 -0.001 0.000 0.199 69 E C 2.085 178.666 176.600 -0.031 0.000 1.011 69 E CA 1.183 57.540 56.400 -0.072 0.000 0.815 69 E CB -0.529 29.130 29.700 -0.068 0.000 0.755 69 E HN 0.271 nan 8.360 nan 0.000 0.451 70 I N -0.509 120.024 120.570 -0.062 0.000 2.194 70 I HA -0.275 3.894 4.170 -0.001 0.000 0.246 70 I C 2.034 178.249 176.117 0.162 0.000 1.093 70 I CA 1.159 62.473 61.300 0.023 0.000 1.355 70 I CB -0.493 37.500 38.000 -0.011 0.000 1.046 70 I HN 0.314 nan 8.210 nan 0.000 0.413 71 W N 0.941 122.157 121.300 -0.140 0.000 2.355 71 W HA -0.130 4.530 4.660 -0.001 0.000 0.309 71 W C 2.487 178.994 176.519 -0.021 0.000 1.206 71 W CA 0.776 57.982 57.345 -0.231 0.000 1.284 71 W CB -1.196 27.763 29.460 -0.834 0.000 1.145 71 W HN 0.086 nan 8.180 nan 0.000 0.502 72 L N -0.222 121.125 121.223 0.207 0.000 2.017 72 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 72 L C 2.631 179.601 176.870 0.167 0.000 1.073 72 L CA 1.570 56.542 54.840 0.220 0.000 0.745 72 L CB -0.770 41.371 42.059 0.136 0.000 0.894 72 L HN -0.062 nan 8.230 nan 0.000 0.432 73 R N -0.658 119.913 120.500 0.119 0.000 2.073 73 R HA -0.187 4.152 4.340 -0.001 0.000 0.234 73 R C 2.152 178.506 176.300 0.091 0.000 1.134 73 R CA 1.107 57.257 56.100 0.084 0.000 0.952 73 R CB -0.491 29.845 30.300 0.059 0.000 0.850 73 R HN 0.149 nan 8.270 nan 0.000 0.433 74 L N 0.605 121.904 121.223 0.127 0.000 2.083 74 L HA -0.073 4.267 4.340 -0.001 0.000 0.209 74 L C 2.152 179.078 176.870 0.094 0.000 1.083 74 L CA 1.800 56.709 54.840 0.114 0.000 0.752 74 L CB -0.714 41.445 42.059 0.167 0.000 0.899 74 L HN 0.163 nan 8.230 nan 0.000 0.433 75 A N -1.363 121.546 122.820 0.148 0.000 2.016 75 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 75 A C 2.271 179.888 177.584 0.056 0.000 1.162 75 A CA 1.269 53.371 52.037 0.109 0.000 0.662 75 A CB -0.270 18.837 19.000 0.178 0.000 0.812 75 A HN 0.439 nan 8.150 nan 0.000 0.450 76 K N -0.281 120.158 120.400 0.064 0.000 2.076 76 K HA -0.065 4.255 4.320 -0.001 0.000 0.204 76 K C 2.089 178.690 176.600 0.003 0.000 1.051 76 K CA 1.352 57.660 56.287 0.035 0.000 0.949 76 K CB -0.079 32.447 32.500 0.043 0.000 0.726 76 K HN 0.289 nan 8.250 nan 0.000 0.443 77 K N 1.850 122.249 120.400 -0.003 0.000 2.097 77 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 77 K C 1.697 178.238 176.600 -0.098 0.000 1.049 77 K CA 1.307 57.572 56.287 -0.037 0.000 0.933 77 K CB -0.217 32.269 32.500 -0.024 0.000 0.717 77 K HN 0.079 nan 8.250 nan 0.000 0.442 78 I N 0.358 120.857 120.570 -0.119 0.000 2.252 78 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 78 I C 2.319 178.289 176.117 -0.245 0.000 1.102 78 I CA 1.025 62.162 61.300 -0.270 0.000 1.385 78 I CB -0.464 37.409 38.000 -0.212 0.000 1.064 78 I HN 0.262 nan 8.210 nan 0.000 0.414 79 A N 1.007 123.788 122.820 -0.065 0.000 1.883 79 A HA -0.294 4.025 4.320 -0.001 0.000 0.217 79 A C 2.373 179.963 177.584 0.010 0.000 1.186 79 A CA 2.174 54.223 52.037 0.021 0.000 0.624 79 A CB -0.610 18.407 19.000 0.029 0.000 0.822 79 A HN 0.348 nan 8.150 nan 0.000 0.444 80 K N -0.380 120.004 120.400 -0.027 0.000 1.987 80 K HA -0.152 4.168 4.320 -0.001 0.000 0.216 80 K C 1.950 178.528 176.600 -0.037 0.000 1.051 80 K CA 1.825 58.098 56.287 -0.024 0.000 0.942 80 K CB -0.454 32.026 32.500 -0.033 0.000 0.722 80 K HN 0.439 nan 8.250 nan 0.000 0.444 81 L N 0.062 121.216 121.223 -0.115 0.000 2.021 81 L HA -0.228 4.111 4.340 -0.001 0.000 0.215 81 L C 2.465 179.317 176.870 -0.030 0.000 1.074 81 L CA 1.319 56.077 54.840 -0.138 0.000 0.760 81 L CB -0.536 41.360 42.059 -0.271 0.000 0.889 81 L HN 0.201 nan 8.230 nan 0.000 0.433 82 F N -0.130 119.817 119.950 -0.006 0.000 2.451 82 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 82 F C 2.346 178.140 175.800 -0.010 0.000 1.101 82 F CA 0.673 58.668 58.000 -0.008 0.000 1.436 82 F CB -0.946 38.049 39.000 -0.009 0.000 1.074 82 F HN 0.025 nan 8.300 nan 0.000 0.553 83 A N -0.761 122.154 122.820 0.159 0.000 2.195 83 A HA 0.052 4.372 4.320 -0.001 0.000 0.210 83 A C 1.592 179.209 177.584 0.055 0.000 1.165 83 A CA 0.307 52.396 52.037 0.087 0.000 0.806 83 A CB -0.433 18.601 19.000 0.058 0.000 0.847 83 A HN 0.342 nan 8.150 nan 0.000 0.482 84 E N -0.989 119.242 120.200 0.051 0.000 2.451 84 E HA 0.324 4.674 4.350 -0.001 0.000 0.194 84 E C 0.936 177.559 176.600 0.038 0.000 1.027 84 E CA 0.192 56.609 56.400 0.028 0.000 0.914 84 E CB 0.134 29.836 29.700 0.004 0.000 1.054 84 E HN 0.627 nan 8.360 nan 0.000 0.461 85 G N 1.267 110.108 108.800 0.067 0.000 2.175 85 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.244 85 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.244 85 G C 0.341 175.297 174.900 0.093 0.000 0.982 85 G CA -0.455 44.683 45.100 0.064 0.000 0.641 85 G HN 0.204 nan 8.290 nan 0.000 0.527 86 I N 1.858 122.509 120.570 0.136 0.000 2.710 86 I HA 0.111 4.280 4.170 -0.001 0.000 0.286 86 I C 1.002 177.293 176.117 0.290 0.000 1.181 86 I CA 0.318 61.722 61.300 0.173 0.000 1.430 86 I CB 0.664 38.732 38.000 0.112 0.000 1.367 86 I HN 0.082 nan 8.210 nan 0.000 0.577 87 D N 3.960 124.478 120.400 0.196 0.000 2.301 87 D HA 0.164 4.804 4.640 -0.001 0.000 0.206 87 D C 0.902 177.302 176.300 0.166 0.000 0.979 87 D CA 0.625 54.695 54.000 0.117 0.000 0.874 87 D CB 0.966 41.795 40.800 0.048 0.000 0.968 87 D HN 0.713 nan 8.370 nan 0.000 0.510 88 G N -0.371 108.621 108.800 0.319 0.000 2.673 88 G HA2 0.476 4.435 3.960 -0.001 0.000 0.292 88 G HA3 0.476 4.435 3.960 -0.001 0.000 0.292 88 G C -1.729 173.333 174.900 0.270 0.000 1.450 88 G CA -0.427 44.880 45.100 0.345 0.000 0.837 88 G HN -0.074 nan 8.290 nan 0.000 0.505 89 V N 0.229 120.281 119.914 0.230 0.000 2.588 89 V HA 0.630 4.749 4.120 -0.001 0.000 0.304 89 V C -0.317 175.809 176.094 0.053 0.000 1.042 89 V CA -0.754 61.583 62.300 0.063 0.000 0.877 89 V CB 1.773 33.549 31.823 -0.079 0.000 0.996 89 V HN 0.661 nan 8.190 nan 0.000 0.425 90 V N 5.775 125.708 119.914 0.030 0.000 2.435 90 V HA 0.531 4.651 4.120 -0.001 0.000 0.290 90 V C -0.243 175.868 176.094 0.029 0.000 1.030 90 V CA -0.408 61.906 62.300 0.022 0.000 0.881 90 V CB 1.804 33.635 31.823 0.013 0.000 0.983 90 V HN 0.672 nan 8.190 nan 0.000 0.445 91 I N 4.334 124.923 120.570 0.031 0.000 2.382 91 I HA 0.294 4.464 4.170 -0.001 0.000 0.285 91 I C 0.436 176.598 176.117 0.076 0.000 1.007 91 I CA -0.362 60.974 61.300 0.061 0.000 1.142 91 I CB 1.988 40.035 38.000 0.079 0.000 1.289 91 I HN 0.685 nan 8.210 nan 0.000 0.453 92 T N 2.420 117.019 114.554 0.074 0.000 2.794 92 T HA 0.318 4.667 4.350 -0.001 0.000 0.296 92 T C -0.390 174.387 174.700 0.128 0.000 0.949 92 T CA -0.230 61.915 62.100 0.074 0.000 1.101 92 T CB 1.016 69.907 68.868 0.038 0.000 0.905 92 T HN 0.532 nan 8.240 nan 0.000 0.516 93 H N 1.346 120.431 119.070 0.026 0.000 3.012 93 H HA 0.494 5.049 4.556 -0.001 0.000 0.367 93 H C 0.356 175.725 175.328 0.068 0.000 1.211 93 H CA -0.335 55.745 56.048 0.053 0.000 1.139 93 H CB 1.789 31.583 29.762 0.053 0.000 1.838 93 H HN 1.003 nan 8.280 nan 0.000 0.550 94 G N 0.567 109.445 108.800 0.130 0.000 2.554 94 G HA2 0.111 4.071 3.960 -0.001 0.000 0.238 94 G HA3 0.111 4.071 3.960 -0.001 0.000 0.238 94 G C 1.075 176.227 174.900 0.421 0.000 1.259 94 G CA 0.338 45.577 45.100 0.232 0.000 0.843 94 G HN 0.693 nan 8.290 nan 0.000 0.582 95 T N -1.297 113.455 114.554 0.330 0.000 2.985 95 T HA -0.065 4.285 4.350 -0.001 0.000 0.266 95 T C 1.530 176.472 174.700 0.404 0.000 1.076 95 T CA 1.344 63.700 62.100 0.427 0.000 1.135 95 T CB -0.074 69.061 68.868 0.446 0.000 0.890 95 T HN 0.363 nan 8.240 nan 0.000 0.480 96 D N 2.503 123.070 120.400 0.279 0.000 2.116 96 D HA -0.050 4.589 4.640 -0.001 0.000 0.193 96 D C 1.559 177.990 176.300 0.219 0.000 0.998 96 D CA 1.930 56.050 54.000 0.200 0.000 0.836 96 D CB -0.444 40.444 40.800 0.146 0.000 0.951 96 D HN 0.710 nan 8.370 nan 0.000 0.449 100 E N 1.726 122.027 120.200 0.169 0.000 2.028 100 E HA -0.036 4.314 4.350 -0.001 0.000 0.190 100 E C 1.672 178.256 176.600 -0.025 0.000 0.984 100 E CA 1.863 58.408 56.400 0.242 0.000 0.800 100 E CB -0.058 29.946 29.700 0.505 0.000 0.758 100 E HN 0.192 nan 8.360 nan 0.000 0.448 101 T N 1.522 116.091 114.554 0.025 0.000 2.635 101 T HA -0.246 4.104 4.350 -0.001 0.000 0.267 101 T C 2.086 176.608 174.700 -0.298 0.000 1.040 101 T CA 1.533 63.434 62.100 -0.332 0.000 1.156 101 T CB -0.443 68.432 68.868 0.012 0.000 0.863 101 T HN 0.280 nan 8.240 nan 0.000 0.430 102 A N 0.729 123.450 122.820 -0.165 0.000 1.892 102 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 102 A C 2.161 179.721 177.584 -0.040 0.000 1.188 102 A CA 2.024 54.000 52.037 -0.102 0.000 0.631 102 A CB -1.175 17.774 19.000 -0.085 0.000 0.822 102 A HN 0.567 nan 8.150 nan 0.000 0.447 103 Y N -0.989 119.215 120.300 -0.160 0.000 2.242 103 Y HA -0.144 4.405 4.550 -0.001 0.000 0.291 103 Y C 1.984 177.770 175.900 -0.191 0.000 1.137 103 Y CA 1.070 59.086 58.100 -0.141 0.000 1.181 103 Y CB -0.765 37.640 38.460 -0.092 0.000 0.989 103 Y HN 0.366 nan 8.280 nan 0.000 0.527 104 F N 0.080 119.728 119.950 -0.504 0.000 2.069 104 F HA -0.260 4.267 4.527 -0.001 0.000 0.298 104 F C 2.023 177.550 175.800 -0.455 0.000 1.113 104 F CA 1.914 59.518 58.000 -0.660 0.000 1.214 104 F CB -0.653 37.645 39.000 -1.171 0.000 0.978 104 F HN -0.007 nan 8.300 nan 0.000 0.474 105 L N 0.123 121.163 121.223 -0.305 0.000 2.131 105 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 105 L C 2.091 178.817 176.870 -0.239 0.000 1.092 105 L CA 1.596 56.286 54.840 -0.250 0.000 0.759 105 L CB -0.911 41.091 42.059 -0.094 0.000 0.903 105 L HN 0.248 nan 8.230 nan 0.000 0.435 106 N N 0.224 118.801 118.700 -0.205 0.000 2.364 106 N HA -0.143 4.596 4.740 -0.001 0.000 0.183 106 N C 1.517 176.940 175.510 -0.145 0.000 1.022 106 N CA 0.974 53.951 53.050 -0.122 0.000 0.883 106 N CB 0.076 38.545 38.487 -0.030 0.000 0.965 106 N HN 0.277 nan 8.380 nan 0.000 0.438 107 L N -1.326 119.702 121.223 -0.324 0.000 2.640 107 L HA 0.213 4.552 4.340 -0.001 0.000 0.230 107 L C 1.131 177.847 176.870 -0.256 0.000 1.123 107 L CA 0.627 55.301 54.840 -0.277 0.000 0.900 107 L CB 0.244 42.029 42.059 -0.457 0.000 1.146 107 L HN 0.297 nan 8.230 nan 0.000 0.484 108 T N -4.223 110.115 114.554 -0.360 0.000 2.969 108 T HA 0.260 4.610 4.350 -0.001 0.000 0.258 108 T C 0.646 175.239 174.700 -0.178 0.000 0.962 108 T CA -0.242 61.649 62.100 -0.348 0.000 0.903 108 T CB 0.479 68.925 68.868 -0.704 0.000 1.177 108 T HN -0.188 nan 8.240 nan 0.000 0.511 109 I N 3.107 123.605 120.570 -0.121 0.000 2.352 109 I HA 0.358 4.528 4.170 -0.001 0.000 0.290 109 I C 0.768 176.888 176.117 0.005 0.000 1.036 109 I CA -0.626 60.664 61.300 -0.016 0.000 1.336 109 I CB 1.170 39.195 38.000 0.042 0.000 1.407 109 I HN 0.090 nan 8.210 nan 0.000 0.497 110 K N 3.468 123.881 120.400 0.021 0.000 2.504 110 K HA 0.125 4.445 4.320 -0.001 0.000 0.199 110 K C 0.572 177.177 176.600 0.009 0.000 1.028 110 K CA 0.057 56.347 56.287 0.005 0.000 1.164 110 K CB 0.265 32.764 32.500 -0.002 0.000 0.877 110 K HN 0.509 nan 8.250 nan 0.000 0.508 111 S N 0.190 115.903 115.700 0.022 0.000 2.664 111 S HA 0.272 4.741 4.470 -0.001 0.000 0.304 111 S C 0.103 174.640 174.600 -0.105 0.000 1.099 111 S CA -0.572 57.584 58.200 -0.073 0.000 1.003 111 S CB 1.361 64.452 63.200 -0.181 0.000 1.092 111 S HN 0.019 nan 8.310 nan 0.000 0.525 112 D N 1.219 121.520 120.400 -0.165 0.000 2.349 112 D HA 0.217 4.857 4.640 -0.001 0.000 0.214 112 D C -0.212 175.962 176.300 -0.210 0.000 1.063 112 D CA 0.312 54.236 54.000 -0.128 0.000 0.847 112 D CB 0.290 41.033 40.800 -0.095 0.000 0.933 112 D HN 0.423 nan 8.370 nan 0.000 0.513 113 K N 2.100 122.246 120.400 -0.424 0.000 2.270 113 K HA 0.186 4.505 4.320 -0.001 0.000 0.276 113 K C -2.330 174.099 176.600 -0.285 0.000 1.023 113 K CA -1.465 54.509 56.287 -0.523 0.000 0.955 113 K CB 0.581 32.390 32.500 -1.152 0.000 0.975 113 K HN -0.048 nan 8.250 nan 0.000 0.471 114 P HA -0.049 nan 4.420 nan 0.000 0.262 114 P C -0.781 176.600 177.300 0.136 0.000 1.182 114 P CA 0.063 63.170 63.100 0.012 0.000 0.761 114 P CB 0.508 32.218 31.700 0.017 0.000 0.795 115 V N 4.985 124.961 119.914 0.104 0.000 2.443 115 V HA 0.241 4.361 4.120 -0.001 0.000 0.293 115 V C 0.114 176.229 176.094 0.035 0.000 1.021 115 V CA -0.638 61.729 62.300 0.111 0.000 0.848 115 V CB 2.198 34.099 31.823 0.130 0.000 0.998 115 V HN 0.247 nan 8.190 nan 0.000 0.424 116 V N 6.349 126.276 119.914 0.022 0.000 2.444 116 V HA 0.499 4.619 4.120 -0.001 0.000 0.294 116 V C -0.400 175.678 176.094 -0.026 0.000 1.022 116 V CA -0.609 61.682 62.300 -0.015 0.000 0.850 116 V CB 1.694 33.504 31.823 -0.021 0.000 0.992 116 V HN 0.611 nan 8.190 nan 0.000 0.426 117 L N 5.305 126.493 121.223 -0.058 0.000 2.334 117 L HA 0.683 5.023 4.340 -0.001 0.000 0.277 117 L C -0.076 176.737 176.870 -0.095 0.000 1.075 117 L CA 0.151 54.951 54.840 -0.067 0.000 0.804 117 L CB 1.605 43.591 42.059 -0.121 0.000 1.174 117 L HN 0.486 nan 8.230 nan 0.000 0.438 118 V N 1.779 121.660 119.914 -0.054 0.000 2.971 118 V HA 0.987 5.107 4.120 -0.001 0.000 0.309 118 V C -0.247 175.835 176.094 -0.019 0.000 1.130 118 V CA 0.102 62.362 62.300 -0.067 0.000 0.964 118 V CB 2.030 33.825 31.823 -0.046 0.000 1.029 118 V HN 0.809 nan 8.190 nan 0.000 0.427 119 G N 2.722 111.503 108.800 -0.031 0.000 2.749 119 G HA2 0.972 4.931 3.960 -0.001 0.000 0.300 119 G HA3 0.972 4.931 3.960 -0.001 0.000 0.300 119 G C -1.081 173.837 174.900 0.030 0.000 1.352 119 G CA -0.053 45.066 45.100 0.031 0.000 0.789 119 G HN 1.469 nan 8.290 nan 0.000 0.509 123 P HA -0.032 nan 4.420 nan 0.000 0.271 123 P C 0.619 177.792 177.300 -0.212 0.000 1.216 123 P CA -0.017 62.813 63.100 -0.450 0.000 0.776 123 P CB 1.115 32.513 31.700 -0.503 0.000 0.881 124 S N 1.244 116.868 115.700 -0.127 0.000 2.462 124 S HA -0.167 4.303 4.470 -0.001 0.000 0.243 124 S C 1.336 175.901 174.600 -0.059 0.000 1.003 124 S CA 1.852 60.012 58.200 -0.066 0.000 0.970 124 S CB -1.640 61.547 63.200 -0.021 0.000 0.762 124 S HN 0.637 nan 8.310 nan 0.000 0.510 125 T N -1.111 113.386 114.554 -0.094 0.000 3.081 125 T HA 0.613 4.962 4.350 -0.001 0.000 0.250 125 T C 0.652 175.277 174.700 -0.124 0.000 1.100 125 T CA 0.133 62.164 62.100 -0.115 0.000 1.038 125 T CB -0.140 68.577 68.868 -0.253 0.000 0.962 125 T HN 0.592 nan 8.240 nan 0.000 0.516 126 A N 2.408 125.156 122.820 -0.120 0.000 2.322 126 A HA 0.652 4.972 4.320 -0.001 0.000 0.269 126 A C 0.569 178.112 177.584 -0.068 0.000 1.094 126 A CA -1.043 50.935 52.037 -0.097 0.000 0.807 126 A CB -0.131 18.809 19.000 -0.099 0.000 1.047 126 A HN 0.706 nan 8.150 nan 0.000 0.487 127 I N -1.104 119.434 120.570 -0.054 0.000 2.692 127 I HA 0.315 4.485 4.170 -0.001 0.000 0.284 127 I C 0.470 176.565 176.117 -0.037 0.000 1.159 127 I CA 0.565 61.842 61.300 -0.040 0.000 1.423 127 I CB 0.258 38.240 38.000 -0.031 0.000 1.380 127 I HN 0.692 nan 8.210 nan 0.000 0.580 128 S N 2.275 117.955 115.700 -0.032 0.000 3.586 128 S HA -0.180 4.289 4.470 -0.001 0.000 0.309 128 S C 0.581 175.161 174.600 -0.033 0.000 1.195 128 S CA 0.596 58.779 58.200 -0.029 0.000 0.895 128 S CB -1.806 61.380 63.200 -0.023 0.000 0.983 128 S HN 1.311 nan 8.310 nan 0.000 0.563 129 A N 0.641 123.435 122.820 -0.042 0.000 2.566 129 A HA 0.268 4.587 4.320 -0.001 0.000 0.245 129 A C 0.806 178.368 177.584 -0.037 0.000 1.056 129 A CA 0.451 52.458 52.037 -0.051 0.000 0.757 129 A CB 0.079 19.044 19.000 -0.058 0.000 0.979 129 A HN 0.332 nan 8.150 nan 0.000 0.508 130 D N 2.130 122.510 120.400 -0.033 0.000 2.363 130 D HA 0.179 4.819 4.640 -0.001 0.000 0.214 130 D C 1.909 178.200 176.300 -0.014 0.000 1.093 130 D CA 0.988 54.977 54.000 -0.019 0.000 0.837 130 D CB 0.182 40.977 40.800 -0.009 0.000 0.948 130 D HN 0.667 nan 8.370 nan 0.000 0.507 131 G N 1.973 110.759 108.800 -0.023 0.000 2.491 131 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 131 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 131 G C -0.646 174.252 174.900 -0.004 0.000 1.180 131 G CA 0.503 45.593 45.100 -0.017 0.000 0.774 131 G HN 0.281 nan 8.290 nan 0.000 0.562 132 P HA -0.064 nan 4.420 nan 0.000 0.215 132 P C 1.754 179.077 177.300 0.037 0.000 1.157 132 P CA 1.649 64.755 63.100 0.010 0.000 0.868 132 P CB 0.022 31.717 31.700 -0.007 0.000 0.788 133 K N -0.107 120.304 120.400 0.019 0.000 2.032 133 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 133 K C 1.895 178.539 176.600 0.074 0.000 1.048 133 K CA 1.703 58.013 56.287 0.038 0.000 0.927 133 K CB -1.153 31.349 32.500 0.002 0.000 0.712 133 K HN -0.071 nan 8.250 nan 0.000 0.441 134 N N 0.410 119.128 118.700 0.029 0.000 2.104 134 N HA -0.166 4.574 4.740 -0.001 0.000 0.190 134 N C 1.557 177.076 175.510 0.014 0.000 1.024 134 N CA 1.270 54.325 53.050 0.008 0.000 0.853 134 N CB -0.387 38.094 38.487 -0.010 0.000 1.008 134 N HN 0.181 nan 8.380 nan 0.000 0.424 135 L N 0.046 121.286 121.223 0.029 0.000 2.056 135 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 135 L C 2.119 179.008 176.870 0.031 0.000 1.078 135 L CA 1.435 56.287 54.840 0.020 0.000 0.749 135 L CB -1.059 41.012 42.059 0.019 0.000 0.901 135 L HN 0.178 nan 8.230 nan 0.000 0.433 136 Y N 0.645 120.926 120.300 -0.031 0.000 2.081 136 Y HA -0.336 4.214 4.550 -0.001 0.000 0.280 136 Y C 2.393 178.270 175.900 -0.037 0.000 1.163 136 Y CA 2.323 60.406 58.100 -0.029 0.000 1.135 136 Y CB -0.395 38.049 38.460 -0.026 0.000 0.970 136 Y HN 0.343 nan 8.280 nan 0.000 0.498 137 N N 0.373 119.094 118.700 0.036 0.000 2.223 137 N HA -0.161 4.578 4.740 -0.001 0.000 0.185 137 N C 1.842 177.265 175.510 -0.146 0.000 1.016 137 N CA 1.356 54.365 53.050 -0.068 0.000 0.863 137 N CB -0.680 37.799 38.487 -0.013 0.000 0.983 137 N HN 0.567 nan 8.380 nan 0.000 0.429 138 A N 0.225 122.979 122.820 -0.111 0.000 1.968 138 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 138 A C 2.409 179.927 177.584 -0.111 0.000 1.169 138 A CA 0.833 52.811 52.037 -0.098 0.000 0.638 138 A CB -0.439 18.522 19.000 -0.066 0.000 0.812 138 A HN 0.096 nan 8.150 nan 0.000 0.446 139 V N -0.143 119.680 119.914 -0.152 0.000 2.379 139 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 139 V C 3.027 178.999 176.094 -0.203 0.000 1.044 139 V CA 1.688 63.894 62.300 -0.157 0.000 1.036 139 V CB -1.096 30.625 31.823 -0.171 0.000 0.664 139 V HN 0.582 nan 8.190 nan 0.000 0.453 140 A N -0.083 122.542 122.820 -0.325 0.000 1.940 140 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 140 A C 2.156 179.640 177.584 -0.166 0.000 1.176 140 A CA 2.149 54.010 52.037 -0.292 0.000 0.631 140 A CB -0.514 18.264 19.000 -0.371 0.000 0.814 140 A HN 0.454 nan 8.150 nan 0.000 0.446 141 L N -0.722 120.416 121.223 -0.141 0.000 2.044 141 L HA -0.017 4.323 4.340 -0.001 0.000 0.205 141 L C 2.355 179.208 176.870 -0.029 0.000 1.075 141 L CA 1.938 56.727 54.840 -0.084 0.000 0.747 141 L CB -0.597 41.410 42.059 -0.087 0.000 0.903 141 L HN 0.140 nan 8.230 nan 0.000 0.435 142 V N -1.248 118.645 119.914 -0.035 0.000 2.515 142 V HA -0.169 3.950 4.120 -0.001 0.000 0.250 142 V C 2.330 178.420 176.094 -0.006 0.000 1.058 142 V CA 1.517 63.815 62.300 -0.002 0.000 1.064 142 V CB 0.199 32.029 31.823 0.011 0.000 0.675 142 V HN 0.326 nan 8.190 nan 0.000 0.461 143 V N 0.198 120.092 119.914 -0.032 0.000 2.871 143 V HA -0.006 4.114 4.120 -0.001 0.000 0.256 143 V C 1.171 177.247 176.094 -0.029 0.000 1.082 143 V CA 0.830 63.111 62.300 -0.032 0.000 1.105 143 V CB -0.884 30.907 31.823 -0.053 0.000 0.713 143 V HN 0.700 nan 8.190 nan 0.000 0.473 144 N N 1.288 119.972 118.700 -0.026 0.000 2.412 144 N HA -0.096 4.644 4.740 -0.001 0.000 0.254 144 N C 1.553 177.062 175.510 -0.002 0.000 1.232 144 N CA 0.178 53.222 53.050 -0.011 0.000 0.880 144 N CB 0.426 38.924 38.487 0.019 0.000 1.076 144 N HN 0.266 nan 8.380 nan 0.000 0.458 145 K N 2.010 122.403 120.400 -0.011 0.000 2.362 145 K HA -0.157 4.163 4.320 -0.001 0.000 0.200 145 K C 0.411 176.992 176.600 -0.032 0.000 1.046 145 K CA 1.458 57.732 56.287 -0.021 0.000 0.952 145 K CB 0.198 32.686 32.500 -0.021 0.000 0.753 145 K HN 0.591 nan 8.250 nan 0.000 0.466 146 E N 0.023 120.214 120.200 -0.014 0.000 2.463 146 E HA 0.192 4.541 4.350 -0.001 0.000 0.193 146 E C 0.660 177.146 176.600 -0.190 0.000 1.041 146 E CA 0.108 56.460 56.400 -0.081 0.000 0.879 146 E CB 0.579 30.266 29.700 -0.022 0.000 0.997 146 E HN 0.431 nan 8.360 nan 0.000 0.478 147 A N 0.430 123.216 122.820 -0.056 0.000 2.302 147 A HA 0.124 4.444 4.320 -0.001 0.000 0.219 147 A C 0.348 177.871 177.584 -0.100 0.000 1.243 147 A CA -0.067 51.947 52.037 -0.037 0.000 0.856 147 A CB -0.099 18.953 19.000 0.087 0.000 0.893 147 A HN -0.030 nan 8.150 nan 0.000 0.491 148 K N 0.341 120.662 120.400 -0.132 0.000 2.218 148 K HA 0.192 4.512 4.320 -0.001 0.000 0.276 148 K C 0.332 176.862 176.600 -0.116 0.000 1.022 148 K CA -0.384 55.833 56.287 -0.116 0.000 0.946 148 K CB 0.427 32.865 32.500 -0.103 0.000 1.000 148 K HN 0.202 nan 8.250 nan 0.000 0.468 149 N N 1.414 120.068 118.700 -0.077 0.000 2.721 149 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 149 N C -0.214 175.296 175.510 -0.001 0.000 1.072 149 N CA 0.755 53.801 53.050 -0.006 0.000 0.710 149 N CB -0.292 38.190 38.487 -0.007 0.000 0.993 149 N HN 0.483 nan 8.380 nan 0.000 0.547 150 K N -0.099 120.244 120.400 -0.096 0.000 2.361 150 K HA 0.364 4.684 4.320 -0.001 0.000 0.194 150 K C 1.221 177.655 176.600 -0.277 0.000 1.032 150 K CA 0.841 57.043 56.287 -0.141 0.000 1.048 150 K CB -0.009 32.400 32.500 -0.153 0.000 0.842 150 K HN 0.569 nan 8.250 nan 0.000 0.526 151 G N 0.657 109.200 108.800 -0.428 0.000 2.661 151 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.685 151 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.685 151 G C -0.220 174.545 174.900 -0.225 0.000 1.298 151 G CA -0.537 44.194 45.100 -0.615 0.000 0.855 151 G HN -0.084 nan 8.290 nan 0.000 0.560 155 A N 5.656 128.380 122.820 -0.160 0.000 2.293 155 A HA 0.967 5.287 4.320 -0.001 0.000 0.312 155 A C -0.915 176.578 177.584 -0.152 0.000 1.309 155 A CA -0.454 51.495 52.037 -0.147 0.000 0.839 155 A CB 0.807 19.734 19.000 -0.123 0.000 1.155 155 A HN 1.158 nan 8.150 nan 0.000 0.501 156 I N 2.069 122.550 120.570 -0.148 0.000 2.842 156 I HA 0.363 4.532 4.170 -0.001 0.000 0.297 156 I C -0.129 175.947 176.117 -0.069 0.000 1.380 156 I CA -0.367 60.868 61.300 -0.108 0.000 1.018 156 I CB 2.051 39.958 38.000 -0.154 0.000 1.311 156 I HN 0.735 nan 8.210 nan 0.000 0.439 157 N N 4.493 123.169 118.700 -0.040 0.000 2.716 157 N HA -0.229 4.511 4.740 -0.001 0.000 0.250 157 N C 0.047 175.476 175.510 -0.135 0.000 1.033 157 N CA 1.666 54.694 53.050 -0.036 0.000 0.727 157 N CB -0.702 37.803 38.487 0.029 0.000 0.950 157 N HN 0.861 nan 8.380 nan 0.000 0.541 158 D N -3.407 116.861 120.400 -0.221 0.000 2.837 158 D HA -0.217 4.423 4.640 -0.001 0.000 0.195 158 D C -0.338 175.515 176.300 -0.746 0.000 1.033 158 D CA 1.647 55.362 54.000 -0.475 0.000 1.021 158 D CB -1.018 39.450 40.800 -0.554 0.000 1.101 158 D HN 0.704 nan 8.370 nan 0.000 0.431 159 K N 0.381 120.535 120.400 -0.411 0.000 2.118 159 K HA 0.665 4.985 4.320 -0.001 0.000 0.267 159 K C 0.341 176.835 176.600 -0.177 0.000 0.991 159 K CA -0.454 55.684 56.287 -0.248 0.000 0.916 159 K CB 1.654 34.140 32.500 -0.025 0.000 1.041 159 K HN 0.026 nan 8.250 nan 0.000 0.455 160 I N 3.994 124.481 120.570 -0.138 0.000 2.382 160 I HA 0.251 4.420 4.170 -0.001 0.000 0.285 160 I C -0.926 175.172 176.117 -0.032 0.000 1.007 160 I CA -0.639 60.587 61.300 -0.125 0.000 1.142 160 I CB 0.812 38.676 38.000 -0.227 0.000 1.289 160 I HN 0.278 nan 8.210 nan 0.000 0.453 161 L N 5.517 126.725 121.223 -0.026 0.000 2.346 161 L HA 0.522 4.861 4.340 -0.001 0.000 0.274 161 L C 0.375 177.242 176.870 -0.006 0.000 1.007 161 L CA -0.629 54.218 54.840 0.010 0.000 0.818 161 L CB 2.011 44.078 42.059 0.013 0.000 1.284 161 L HN 0.576 nan 8.230 nan 0.000 0.424 162 S N 0.975 116.679 115.700 0.006 0.000 2.584 162 S HA 0.439 4.909 4.470 -0.001 0.000 0.273 162 S C 1.117 175.668 174.600 -0.081 0.000 1.311 162 S CA -0.127 58.056 58.200 -0.027 0.000 1.034 162 S CB 1.663 64.864 63.200 0.002 0.000 0.939 162 S HN 0.746 nan 8.310 nan 0.000 0.513 163 A N 2.098 124.879 122.820 -0.065 0.000 1.978 163 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 163 A C 2.157 179.683 177.584 -0.096 0.000 1.170 163 A CA 1.645 53.659 52.037 -0.038 0.000 0.636 163 A CB -0.726 18.290 19.000 0.026 0.000 0.810 163 A HN 0.844 nan 8.150 nan 0.000 0.448 164 R N -0.191 120.213 120.500 -0.159 0.000 2.236 164 R HA 0.055 4.395 4.340 -0.001 0.000 0.208 164 R C 1.658 177.551 176.300 -0.678 0.000 1.036 164 R CA 1.457 57.335 56.100 -0.370 0.000 1.001 164 R CB -0.691 29.503 30.300 -0.178 0.000 0.896 164 R HN 0.349 nan 8.270 nan 0.000 0.464 165 G N -1.008 107.437 108.800 -0.593 0.000 2.848 165 G HA2 0.096 4.056 3.960 -0.001 0.000 0.213 165 G HA3 0.096 4.056 3.960 -0.001 0.000 0.213 165 G C -0.409 174.362 174.900 -0.216 0.000 1.101 165 G CA 0.024 44.771 45.100 -0.588 0.000 0.778 165 G HN 0.153 nan 8.290 nan 0.000 0.536 166 V N 1.440 121.276 119.914 -0.130 0.000 2.637 166 V HA 0.568 4.687 4.120 -0.001 0.000 0.296 166 V C -0.147 175.988 176.094 0.069 0.000 1.046 166 V CA -0.223 62.088 62.300 0.017 0.000 1.066 166 V CB 1.375 33.218 31.823 0.033 0.000 0.968 166 V HN 0.306 nan 8.190 nan 0.000 0.483 167 V N 6.099 126.103 119.914 0.149 0.000 3.012 167 V HA 0.563 4.682 4.120 -0.001 0.000 0.307 167 V C -0.584 175.533 176.094 0.039 0.000 1.166 167 V CA -1.144 61.227 62.300 0.118 0.000 0.974 167 V CB 2.055 33.904 31.823 0.042 0.000 1.040 167 V HN 0.991 nan 8.190 nan 0.000 0.428 168 K N 2.586 122.889 120.400 -0.162 0.000 2.379 168 K HA 0.454 4.773 4.320 -0.001 0.000 0.284 168 K C 0.671 177.111 176.600 -0.267 0.000 1.044 168 K CA 0.660 56.583 56.287 -0.607 0.000 0.974 168 K CB 1.017 33.172 32.500 -0.575 0.000 0.962 168 K HN 1.052 nan 8.250 nan 0.000 0.474 169 T N 0.287 114.705 114.554 -0.226 0.000 3.058 169 T HA 0.115 4.465 4.350 -0.001 0.000 0.278 169 T C -0.124 174.563 174.700 -0.023 0.000 0.974 169 T CA -0.384 61.670 62.100 -0.077 0.000 0.893 169 T CB -0.063 68.799 68.868 -0.010 0.000 1.138 169 T HN 0.550 nan 8.240 nan 0.000 0.529 170 H N 1.005 119.984 119.070 -0.152 0.000 2.954 170 H HA 0.445 5.001 4.556 -0.001 0.000 0.361 170 H C 0.339 175.604 175.328 -0.105 0.000 1.122 170 H CA -0.015 55.976 56.048 -0.094 0.000 1.217 170 H CB 2.713 32.442 29.762 -0.055 0.000 1.776 170 H HN 0.136 nan 8.280 nan 0.000 0.533 171 S N 3.193 118.795 115.700 -0.163 0.000 2.528 171 S HA 0.107 4.576 4.470 -0.001 0.000 0.219 171 S C 1.262 175.931 174.600 0.116 0.000 0.985 171 S CA 0.053 58.232 58.200 -0.036 0.000 0.914 171 S CB 0.415 63.553 63.200 -0.103 0.000 0.776 171 S HN 0.576 nan 8.310 nan 0.000 0.526 172 L N -0.053 121.378 121.223 0.348 0.000 2.854 172 L HA 0.364 4.704 4.340 -0.001 0.000 0.249 172 L C 0.566 177.537 176.870 0.169 0.000 1.091 172 L CA -0.137 54.855 54.840 0.254 0.000 0.935 172 L CB 0.055 42.253 42.059 0.232 0.000 1.367 172 L HN 0.242 nan 8.230 nan 0.000 0.524 173 N N 0.908 119.655 118.700 0.077 0.000 2.518 173 N HA 0.062 4.802 4.740 -0.001 0.000 0.283 173 N C 1.216 176.692 175.510 -0.056 0.000 1.119 173 N CA 0.117 53.048 53.050 -0.199 0.000 0.983 173 N CB 2.577 40.655 38.487 -0.681 0.000 1.139 173 N HN -0.023 nan 8.380 nan 0.000 0.465 174 V N 0.003 119.898 119.914 -0.032 0.000 2.688 174 V HA -0.112 4.008 4.120 -0.001 0.000 0.256 174 V C 0.709 176.827 176.094 0.039 0.000 1.084 174 V CA 1.407 63.718 62.300 0.018 0.000 1.103 174 V CB -0.530 31.298 31.823 0.009 0.000 0.688 174 V HN 0.568 nan 8.190 nan 0.000 0.480 175 D N 0.696 121.092 120.400 -0.007 0.000 2.558 175 D HA 0.576 5.216 4.640 -0.001 0.000 0.221 175 D C 0.853 177.173 176.300 0.034 0.000 1.143 175 D CA 0.558 54.574 54.000 0.027 0.000 1.010 175 D CB 0.714 41.515 40.800 0.001 0.000 1.068 175 D HN 0.428 nan 8.370 nan 0.000 0.511 176 A N 2.840 125.723 122.820 0.105 0.000 2.229 176 A HA 0.255 4.575 4.320 -0.001 0.000 0.211 176 A C 0.132 177.594 177.584 -0.204 0.000 1.193 176 A CA 0.010 52.045 52.037 -0.002 0.000 0.879 176 A CB 0.235 19.243 19.000 0.013 0.000 0.911 176 A HN 0.380 nan 8.150 nan 0.000 0.492 177 F N -0.184 119.800 119.950 0.058 0.000 2.546 177 F HA 0.596 5.123 4.527 -0.001 0.000 0.320 177 F C 0.502 176.331 175.800 0.049 0.000 1.076 177 F CA 0.112 58.141 58.000 0.048 0.000 0.928 177 F CB 2.390 41.407 39.000 0.028 0.000 1.189 177 F HN 0.129 nan 8.300 nan 0.000 0.465 178 S N -0.077 115.758 115.700 0.225 0.000 2.661 178 S HA 0.634 5.104 4.470 -0.001 0.000 0.268 178 S C -1.462 173.219 174.600 0.134 0.000 1.162 178 S CA -0.975 57.322 58.200 0.161 0.000 0.817 178 S CB 1.574 64.847 63.200 0.122 0.000 1.141 178 S HN 0.332 nan 8.310 nan 0.000 0.477 179 S N 2.704 118.477 115.700 0.122 0.000 2.532 179 S HA 0.459 4.928 4.470 -0.001 0.000 0.256 179 S C -2.052 172.627 174.600 0.133 0.000 1.298 179 S CA -1.261 57.005 58.200 0.110 0.000 1.166 179 S CB 1.232 64.508 63.200 0.126 0.000 1.022 179 S HN 0.627 nan 8.310 nan 0.000 0.480 180 P HA -0.039 nan 4.420 nan 0.000 0.228 180 P C 0.164 177.543 177.300 0.132 0.000 1.151 180 P CA 1.062 64.224 63.100 0.104 0.000 0.770 180 P CB 0.345 32.093 31.700 0.079 0.000 0.786 181 D N -2.145 118.376 120.400 0.201 0.000 2.626 181 D HA 0.087 4.727 4.640 -0.001 0.000 0.274 181 D C 1.599 178.097 176.300 0.330 0.000 1.045 181 D CA 0.462 54.619 54.000 0.261 0.000 0.925 181 D CB -0.313 40.683 40.800 0.327 0.000 1.260 181 D HN 0.048 nan 8.370 nan 0.000 0.490 182 F N 1.258 121.239 119.950 0.051 0.000 2.262 182 F HA 0.325 4.851 4.527 -0.001 0.000 0.292 182 F C 1.626 177.469 175.800 0.071 0.000 1.081 182 F CA 0.851 58.886 58.000 0.059 0.000 1.355 182 F CB -0.448 38.588 39.000 0.060 0.000 1.069 182 F HN -0.033 nan 8.300 nan 0.000 0.506 183 G N 0.715 109.689 108.800 0.290 0.000 2.733 183 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.686 183 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.686 183 G C -1.057 173.975 174.900 0.220 0.000 1.373 183 G CA -0.954 44.271 45.100 0.208 0.000 0.838 183 G HN 0.104 nan 8.290 nan 0.000 0.588 184 D N 0.073 120.595 120.400 0.203 0.000 2.548 184 D HA 0.116 4.756 4.640 -0.001 0.000 0.231 184 D C 1.890 178.321 176.300 0.219 0.000 1.142 184 D CA 0.013 54.133 54.000 0.199 0.000 0.866 184 D CB 0.577 41.515 40.800 0.231 0.000 1.190 184 D HN 0.406 nan 8.370 nan 0.000 0.469 185 L N 0.761 122.085 121.223 0.169 0.000 2.056 185 L HA 0.062 4.402 4.340 -0.001 0.000 0.207 185 L C 1.490 178.431 176.870 0.119 0.000 1.078 185 L CA 1.506 56.469 54.840 0.205 0.000 0.749 185 L CB -0.248 41.948 42.059 0.229 0.000 0.901 185 L HN 0.600 nan 8.230 nan 0.000 0.433 186 G N -3.326 105.420 108.800 -0.091 0.000 2.570 186 G HA2 0.310 4.269 3.960 -0.001 0.000 0.310 186 G HA3 0.310 4.269 3.960 -0.001 0.000 0.310 186 G C -2.367 172.394 174.900 -0.231 0.000 1.266 186 G CA -0.391 44.457 45.100 -0.421 0.000 0.825 186 G HN -0.201 nan 8.290 nan 0.000 0.483 187 Y N -0.910 119.124 120.300 -0.444 0.000 2.581 187 Y HA 0.772 5.321 4.550 -0.001 0.000 0.345 187 Y C -0.719 175.126 175.900 -0.091 0.000 1.036 187 Y CA -1.008 57.002 58.100 -0.149 0.000 1.042 187 Y CB 2.136 40.602 38.460 0.010 0.000 1.289 187 Y HN 0.473 nan 8.280 nan 0.000 0.471 188 I N 4.372 124.792 120.570 -0.250 0.000 2.466 188 I HA 0.494 4.664 4.170 -0.001 0.000 0.289 188 I C -1.353 174.842 176.117 0.130 0.000 1.026 188 I CA -1.127 60.143 61.300 -0.050 0.000 1.078 188 I CB 1.929 39.833 38.000 -0.160 0.000 1.249 188 I HN 0.342 nan 8.210 nan 0.000 0.429 189 V N 5.597 125.691 119.914 0.301 0.000 2.409 189 V HA 0.431 4.550 4.120 -0.001 0.000 0.290 189 V C -0.794 175.424 176.094 0.206 0.000 1.017 189 V CA -0.120 62.349 62.300 0.282 0.000 0.841 189 V CB 1.074 33.100 31.823 0.339 0.000 1.003 189 V HN 0.879 nan 8.190 nan 0.000 0.426 190 D N 4.881 125.369 120.400 0.146 0.000 2.746 190 D HA -0.127 4.512 4.640 -0.001 0.000 0.236 190 D C 1.173 177.578 176.300 0.176 0.000 1.129 190 D CA 2.051 56.124 54.000 0.122 0.000 0.691 190 D CB -1.361 39.496 40.800 0.094 0.000 1.077 190 D HN 1.774 nan 8.370 nan 0.000 0.432 191 G N -1.484 107.459 108.800 0.240 0.000 2.225 191 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.254 191 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.254 191 G C 0.202 175.107 174.900 0.009 0.000 0.988 191 G CA 0.428 45.657 45.100 0.215 0.000 0.625 191 G HN 0.333 nan 8.290 nan 0.000 0.527 192 K N 0.921 121.315 120.400 -0.010 0.000 2.227 192 K HA 0.616 4.936 4.320 -0.001 0.000 0.280 192 K C 0.074 176.444 176.600 -0.384 0.000 1.041 192 K CA -0.534 55.630 56.287 -0.205 0.000 0.905 192 K CB 2.254 34.662 32.500 -0.153 0.000 1.068 192 K HN 0.143 nan 8.250 nan 0.000 0.470 193 V N 4.702 124.305 119.914 -0.519 0.000 2.407 193 V HA 0.365 4.484 4.120 -0.001 0.000 0.278 193 V C -0.585 175.070 176.094 -0.732 0.000 1.037 193 V CA -0.598 61.401 62.300 -0.502 0.000 0.900 193 V CB 0.109 31.736 31.823 -0.327 0.000 0.983 193 V HN 0.461 nan 8.190 nan 0.000 0.459 194 F N 4.727 124.501 119.950 -0.293 0.000 2.477 194 F HA 0.605 5.131 4.527 -0.001 0.000 0.335 194 F C -0.332 175.120 175.800 -0.580 0.000 1.130 194 F CA -0.652 57.183 58.000 -0.275 0.000 0.948 194 F CB 1.430 40.328 39.000 -0.170 0.000 1.154 194 F HN 0.275 nan 8.300 nan 0.000 0.439 195 F N 2.939 122.841 119.950 -0.081 0.000 2.420 195 F HA 0.355 4.882 4.527 -0.001 0.000 0.342 195 F C 0.178 175.979 175.800 0.002 0.000 1.113 195 F CA -0.386 57.544 58.000 -0.116 0.000 1.059 195 F CB 0.979 39.967 39.000 -0.020 0.000 1.128 195 F HN 0.450 nan 8.300 nan 0.000 0.475 196 Y N 0.425 120.898 120.300 0.289 0.000 2.559 196 Y HA 0.234 4.784 4.550 -0.001 0.000 0.279 196 Y C 0.323 176.326 175.900 0.172 0.000 1.117 196 Y CA -0.544 57.671 58.100 0.191 0.000 1.263 196 Y CB -0.343 38.201 38.460 0.139 0.000 1.230 196 Y HN 0.409 nan 8.280 nan 0.000 0.528 197 N N -0.736 118.170 118.700 0.342 0.000 2.405 197 N HA 0.293 5.033 4.740 -0.001 0.000 0.285 197 N C -1.502 174.125 175.510 0.194 0.000 1.262 197 N CA -0.824 52.367 53.050 0.235 0.000 0.773 197 N CB 1.414 40.032 38.487 0.217 0.000 1.490 197 N HN -0.073 nan 8.380 nan 0.000 0.486 198 N N -0.321 118.457 118.700 0.130 0.000 2.372 198 N HA 0.387 5.127 4.740 -0.001 0.000 0.291 198 N C -1.241 174.350 175.510 0.134 0.000 1.024 198 N CA -0.576 52.535 53.050 0.101 0.000 0.873 198 N CB 1.650 40.169 38.487 0.053 0.000 1.206 198 N HN 0.107 nan 8.380 nan 0.000 0.486 199 V N 3.496 123.513 119.914 0.171 0.000 2.637 199 V HA 0.023 4.142 4.120 -0.001 0.000 0.296 199 V C 1.183 177.401 176.094 0.208 0.000 1.046 199 V CA 0.091 62.532 62.300 0.235 0.000 1.066 199 V CB 1.114 33.119 31.823 0.303 0.000 0.968 199 V HN 0.675 nan 8.190 nan 0.000 0.483 200 I N 4.024 124.695 120.570 0.168 0.000 2.852 200 I HA 0.112 4.281 4.170 -0.001 0.000 0.264 200 I C 1.330 177.516 176.117 0.116 0.000 1.179 200 I CA 0.634 61.998 61.300 0.106 0.000 1.480 200 I CB -0.203 37.822 38.000 0.042 0.000 1.111 200 I HN 0.455 nan 8.210 nan 0.000 0.441 201 K N 2.786 123.302 120.400 0.193 0.000 2.472 201 K HA 0.133 4.452 4.320 -0.001 0.000 0.280 201 K C 0.292 176.994 176.600 0.170 0.000 1.028 201 K CA 0.434 56.826 56.287 0.176 0.000 1.045 201 K CB -0.000 32.669 32.500 0.282 0.000 0.902 201 K HN 0.298 nan 8.250 nan 0.000 0.478 202 A N 3.832 126.657 122.820 0.008 0.000 2.507 202 A HA 0.209 4.529 4.320 -0.001 0.000 0.235 202 A C 0.090 177.739 177.584 0.109 0.000 1.070 202 A CA 0.267 52.251 52.037 -0.088 0.000 0.768 202 A CB -0.200 18.711 19.000 -0.149 0.000 1.011 202 A HN 0.961 nan 8.150 nan 0.000 0.502 203 H N -2.365 116.778 119.070 0.121 0.000 2.932 203 H HA 0.616 5.171 4.556 -0.001 0.000 0.307 203 H C 0.464 175.808 175.328 0.026 0.000 1.391 203 H CA 0.196 56.300 56.048 0.094 0.000 1.130 203 H CB -0.314 29.492 29.762 0.073 0.000 1.836 203 H HN 1.565 nan 8.280 nan 0.000 0.522 204 T N -1.465 113.211 114.554 0.204 0.000 13.588 204 T HA -0.421 3.929 4.350 -0.001 0.000 0.411 204 T C 1.451 176.157 174.700 0.010 0.000 1.448 204 T CA 1.867 64.029 62.100 0.105 0.000 2.302 204 T CB -1.570 67.410 68.868 0.187 0.000 2.729 204 T HN 0.840 nan 8.240 nan 0.000 0.423 205 K N 1.728 122.129 120.400 0.001 0.000 2.173 205 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 205 K C 2.077 178.639 176.600 -0.063 0.000 1.046 205 K CA 1.907 58.170 56.287 -0.039 0.000 0.929 205 K CB -0.444 32.031 32.500 -0.042 0.000 0.720 205 K HN 0.536 nan 8.250 nan 0.000 0.453 206 N N 0.088 118.743 118.700 -0.077 0.000 2.336 206 N HA 0.038 4.777 4.740 -0.001 0.000 0.189 206 N C -0.379 175.132 175.510 0.003 0.000 1.113 206 N CA 0.095 53.107 53.050 -0.063 0.000 0.858 206 N CB 0.648 39.069 38.487 -0.110 0.000 0.970 206 N HN 0.073 nan 8.380 nan 0.000 0.471 207 A N 1.884 124.665 122.820 -0.065 0.000 2.290 207 A HA 0.393 4.712 4.320 -0.001 0.000 0.310 207 A C -1.741 175.554 177.584 -0.483 0.000 1.202 207 A CA -1.336 50.540 52.037 -0.269 0.000 0.837 207 A CB 0.885 19.737 19.000 -0.246 0.000 1.139 207 A HN -0.081 nan 8.150 nan 0.000 0.509 208 P HA 0.114 nan 4.420 nan 0.000 0.258 208 P C -0.774 176.073 177.300 -0.754 0.000 1.403 208 P CA 0.257 62.944 63.100 -0.689 0.000 0.826 208 P CB -0.400 30.918 31.700 -0.638 0.000 1.414 209 F N 0.806 120.558 119.950 -0.330 0.000 2.415 209 F HA 0.442 4.969 4.527 -0.001 0.000 0.348 209 F C 0.701 176.374 175.800 -0.211 0.000 1.119 209 F CA -1.107 56.715 58.000 -0.298 0.000 1.069 209 F CB 0.914 39.676 39.000 -0.396 0.000 1.124 209 F HN -0.218 nan 8.300 nan 0.000 0.472 210 D N 2.187 122.608 120.400 0.035 0.000 2.492 210 D HA 0.424 5.063 4.640 -0.001 0.000 0.248 210 D C 0.045 176.361 176.300 0.027 0.000 1.101 210 D CA -0.456 53.547 54.000 0.004 0.000 0.840 210 D CB 1.886 42.684 40.800 -0.004 0.000 1.209 210 D HN 0.323 nan 8.370 nan 0.000 0.524 211 V N 1.434 121.361 119.914 0.022 0.000 3.380 211 V HA 0.162 4.282 4.120 -0.001 0.000 0.307 211 V C 1.560 177.694 176.094 0.066 0.000 1.434 211 V CA 0.592 62.931 62.300 0.064 0.000 1.075 211 V CB -0.257 31.637 31.823 0.117 0.000 0.954 211 V HN 0.474 nan 8.190 nan 0.000 0.444 212 S N 1.067 116.792 115.700 0.041 0.000 2.419 212 S HA -0.080 4.390 4.470 -0.001 0.000 0.233 212 S C 1.519 176.142 174.600 0.038 0.000 1.016 212 S CA 1.150 59.373 58.200 0.038 0.000 0.974 212 S CB -0.401 62.813 63.200 0.024 0.000 0.786 212 S HN 0.639 nan 8.310 nan 0.000 0.492 213 K N 0.729 121.151 120.400 0.038 0.000 2.387 213 K HA 0.411 4.731 4.320 -0.001 0.000 0.203 213 K C -0.271 176.353 176.600 0.040 0.000 1.030 213 K CA -0.063 56.244 56.287 0.034 0.000 1.099 213 K CB 0.379 32.895 32.500 0.027 0.000 0.863 213 K HN 0.419 nan 8.250 nan 0.000 0.529 214 L N 1.724 122.979 121.223 0.053 0.000 2.289 214 L HA 0.220 4.560 4.340 -0.001 0.000 0.285 214 L C 1.330 178.234 176.870 0.056 0.000 1.049 214 L CA -0.290 54.584 54.840 0.057 0.000 0.804 214 L CB 1.479 43.583 42.059 0.076 0.000 1.195 214 L HN 0.058 nan 8.230 nan 0.000 0.428 215 T N -2.790 111.789 114.554 0.042 0.000 3.086 215 T HA 0.162 4.511 4.350 -0.001 0.000 0.250 215 T C 0.449 175.166 174.700 0.028 0.000 1.074 215 T CA 0.095 62.215 62.100 0.033 0.000 0.988 215 T CB 0.051 68.932 68.868 0.022 0.000 0.988 215 T HN 0.622 nan 8.240 nan 0.000 0.530 216 S N 0.135 115.857 115.700 0.036 0.000 2.567 216 S HA 0.694 5.164 4.470 -0.001 0.000 0.270 216 S C -1.504 173.123 174.600 0.045 0.000 1.152 216 S CA -1.216 57.000 58.200 0.027 0.000 0.835 216 S CB 1.143 64.350 63.200 0.012 0.000 1.115 216 S HN 0.256 nan 8.310 nan 0.000 0.459 217 L N 0.729 121.976 121.223 0.040 0.000 2.319 217 L HA 0.670 5.009 4.340 -0.001 0.000 0.267 217 L C -2.457 174.440 176.870 0.046 0.000 1.011 217 L CA -2.462 52.414 54.840 0.060 0.000 0.818 217 L CB 1.226 43.338 42.059 0.089 0.000 1.316 217 L HN 0.493 nan 8.230 nan 0.000 0.432 218 P HA 0.014 nan 4.420 nan 0.000 0.266 218 P C -0.862 176.469 177.300 0.052 0.000 1.195 218 P CA -0.212 62.921 63.100 0.054 0.000 0.768 218 P CB 0.406 32.147 31.700 0.068 0.000 0.838 219 K N 2.430 122.857 120.400 0.045 0.000 2.383 219 K HA 0.279 4.599 4.320 -0.001 0.000 0.286 219 K C -1.126 175.513 176.600 0.065 0.000 1.051 219 K CA -0.175 56.137 56.287 0.042 0.000 0.974 219 K CB 0.116 32.636 32.500 0.033 0.000 0.968 219 K HN 0.179 nan 8.250 nan 0.000 0.475 220 V N 4.995 124.949 119.914 0.067 0.000 2.569 220 V HA 0.253 4.373 4.120 -0.001 0.000 0.301 220 V C -0.729 175.415 176.094 0.083 0.000 1.044 220 V CA -0.963 61.391 62.300 0.090 0.000 0.874 220 V CB 1.875 33.766 31.823 0.113 0.000 1.002 220 V HN 0.848 nan 8.190 nan 0.000 0.424 221 D N 3.620 124.073 120.400 0.089 0.000 2.414 221 D HA 0.670 5.310 4.640 -0.001 0.000 0.241 221 D C -0.674 175.685 176.300 0.099 0.000 1.008 221 D CA -0.341 53.709 54.000 0.083 0.000 1.001 221 D CB 2.914 43.758 40.800 0.074 0.000 1.277 221 D HN 0.310 nan 8.370 nan 0.000 0.538 222 I N 1.161 121.790 120.570 0.099 0.000 2.465 222 I HA 0.381 4.551 4.170 -0.001 0.000 0.291 222 I C -0.477 175.719 176.117 0.131 0.000 1.014 222 I CA -0.613 60.758 61.300 0.119 0.000 1.093 222 I CB 1.743 39.819 38.000 0.126 0.000 1.267 222 I HN 0.029 nan 8.210 nan 0.000 0.431 223 L N 4.971 126.282 121.223 0.147 0.000 2.309 223 L HA 0.553 4.892 4.340 -0.001 0.000 0.261 223 L C -1.344 175.669 176.870 0.239 0.000 1.021 223 L CA -0.947 54.003 54.840 0.183 0.000 0.823 223 L CB 2.461 44.608 42.059 0.147 0.000 1.366 223 L HN 0.413 nan 8.230 nan 0.000 0.423 224 Y N -0.247 120.141 120.300 0.147 0.000 2.509 224 Y HA 0.553 5.102 4.550 -0.001 0.000 0.341 224 Y C -0.166 175.868 175.900 0.223 0.000 1.038 224 Y CA -0.290 57.921 58.100 0.185 0.000 1.089 224 Y CB 2.286 40.866 38.460 0.199 0.000 1.241 224 Y HN 0.466 nan 8.280 nan 0.000 0.468 225 S N 4.069 119.784 115.700 0.026 0.000 2.513 225 S HA 0.797 5.266 4.470 -0.001 0.000 0.299 225 S C -1.738 172.947 174.600 0.142 0.000 1.087 225 S CA -0.236 57.959 58.200 -0.008 0.000 1.012 225 S CB 0.488 63.642 63.200 -0.077 0.000 1.044 225 S HN 0.627 nan 8.310 nan 0.000 0.485 226 Y N 0.050 120.400 120.300 0.084 0.000 2.750 226 Y HA 0.633 5.183 4.550 -0.001 0.000 0.335 226 Y C -0.218 175.723 175.900 0.070 0.000 1.252 226 Y CA -1.262 56.896 58.100 0.098 0.000 1.064 226 Y CB 0.450 39.003 38.460 0.155 0.000 1.321 226 Y HN 0.466 nan 8.280 nan 0.000 0.451 227 S N 1.086 116.924 115.700 0.230 0.000 2.549 227 S HA 0.092 4.561 4.470 -0.001 0.000 0.286 227 S C 0.434 175.047 174.600 0.021 0.000 1.314 227 S CA 0.902 59.188 58.200 0.143 0.000 1.062 227 S CB -0.640 62.648 63.200 0.148 0.000 0.865 227 S HN 0.942 nan 8.310 nan 0.000 0.498 228 N N 1.740 120.350 118.700 -0.149 0.000 2.725 228 N HA -0.196 4.543 4.740 -0.001 0.000 0.249 228 N C -0.981 174.283 175.510 -0.410 0.000 1.103 228 N CA 0.910 53.816 53.050 -0.240 0.000 0.707 228 N CB -0.988 37.487 38.487 -0.020 0.000 1.043 228 N HN 0.778 nan 8.380 nan 0.000 0.553 229 D N -0.634 119.236 120.400 -0.884 0.000 2.533 229 D HA 0.103 4.742 4.640 -0.001 0.000 0.236 229 D C 1.223 177.245 176.300 -0.463 0.000 1.137 229 D CA 1.288 54.708 54.000 -0.966 0.000 0.867 229 D CB 0.397 40.619 40.800 -0.963 0.000 1.170 229 D HN 0.398 nan 8.370 nan 0.000 0.474 230 G N 2.054 110.743 108.800 -0.185 0.000 3.393 230 G HA2 0.000 3.960 3.960 -0.001 0.000 0.255 230 G HA3 0.000 3.960 3.960 -0.001 0.000 0.255 230 G C 1.235 176.143 174.900 0.014 0.000 1.097 230 G CA -0.214 44.868 45.100 -0.030 0.000 0.780 230 G HN 0.445 nan 8.290 nan 0.000 0.540 231 S N 0.624 116.317 115.700 -0.012 0.000 2.474 231 S HA -0.040 4.430 4.470 -0.001 0.000 0.235 231 S C 2.537 177.162 174.600 0.041 0.000 0.997 231 S CA 0.799 59.032 58.200 0.054 0.000 0.949 231 S CB -0.088 63.153 63.200 0.067 0.000 0.766 231 S HN 0.503 nan 8.310 nan 0.000 0.517 232 G N 1.844 110.653 108.800 0.015 0.000 2.513 232 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.219 232 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.219 232 G C 1.407 176.332 174.900 0.041 0.000 1.160 232 G CA 1.233 46.349 45.100 0.028 0.000 0.767 232 G HN 0.451 nan 8.290 nan 0.000 0.571 233 V N 1.289 121.227 119.914 0.040 0.000 2.490 233 V HA -0.119 4.001 4.120 -0.001 0.000 0.250 233 V C 3.255 179.384 176.094 0.059 0.000 1.061 233 V CA 2.025 64.354 62.300 0.048 0.000 1.064 233 V CB -0.645 31.202 31.823 0.041 0.000 0.670 233 V HN 0.520 nan 8.190 nan 0.000 0.461 234 A N -0.266 122.592 122.820 0.062 0.000 1.929 234 A HA 0.011 4.331 4.320 -0.001 0.000 0.216 234 A C 2.428 180.062 177.584 0.084 0.000 1.176 234 A CA 1.673 53.751 52.037 0.068 0.000 0.628 234 A CB -0.644 18.401 19.000 0.074 0.000 0.816 234 A HN 0.534 nan 8.150 nan 0.000 0.444 235 A N 0.261 123.131 122.820 0.083 0.000 1.883 235 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 235 A C 2.110 179.773 177.584 0.132 0.000 1.186 235 A CA 1.931 54.024 52.037 0.093 0.000 0.624 235 A CB -0.504 18.532 19.000 0.061 0.000 0.822 235 A HN 0.535 nan 8.150 nan 0.000 0.444 236 K N -0.348 120.123 120.400 0.118 0.000 2.009 236 K HA -0.120 4.199 4.320 -0.001 0.000 0.210 236 K C 2.373 179.100 176.600 0.211 0.000 1.049 236 K CA 1.297 57.682 56.287 0.164 0.000 0.929 236 K CB -0.413 32.157 32.500 0.116 0.000 0.714 236 K HN 0.446 nan 8.250 nan 0.000 0.440 237 A N 1.458 124.374 122.820 0.158 0.000 1.865 237 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 237 A C 2.080 179.793 177.584 0.216 0.000 1.191 237 A CA 1.365 53.507 52.037 0.174 0.000 0.623 237 A CB -0.635 18.410 19.000 0.075 0.000 0.826 237 A HN 0.104 nan 8.150 nan 0.000 0.444 238 L N -1.623 119.693 121.223 0.154 0.000 1.990 238 L HA -0.185 4.154 4.340 -0.001 0.000 0.213 238 L C 2.346 179.338 176.870 0.203 0.000 1.072 238 L CA 2.135 57.065 54.840 0.151 0.000 0.755 238 L CB -1.607 40.533 42.059 0.135 0.000 0.889 238 L HN 0.522 nan 8.230 nan 0.000 0.432 239 F N 0.908 120.907 119.950 0.082 0.000 2.095 239 F HA -0.249 4.278 4.527 -0.001 0.000 0.298 239 F C 2.464 178.300 175.800 0.059 0.000 1.104 239 F CA 1.837 59.873 58.000 0.060 0.000 1.232 239 F CB -0.318 38.706 39.000 0.039 0.000 0.987 239 F HN 0.197 nan 8.300 nan 0.000 0.475 240 E N -1.386 118.819 120.200 0.009 0.000 2.331 240 E HA -0.219 4.130 4.350 -0.001 0.000 0.199 240 E C 0.585 177.039 176.600 -0.244 0.000 1.008 240 E CA 1.271 57.589 56.400 -0.137 0.000 0.843 240 E CB -0.201 29.499 29.700 0.000 0.000 0.761 240 E HN 0.542 nan 8.360 nan 0.000 0.507 241 H N -1.811 117.201 119.070 -0.097 0.000 2.472 241 H HA 0.326 4.882 4.556 -0.001 0.000 0.287 241 H C 0.662 175.943 175.328 -0.079 0.000 1.112 241 H CA 0.368 56.373 56.048 -0.072 0.000 1.021 241 H CB 0.903 30.647 29.762 -0.030 0.000 1.635 241 H HN 0.197 nan 8.280 nan 0.000 0.559 242 G N 0.111 108.865 108.800 -0.077 0.000 2.175 242 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.244 242 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.244 242 G C 0.480 175.367 174.900 -0.022 0.000 0.982 242 G CA 0.137 45.193 45.100 -0.073 0.000 0.641 242 G HN 0.381 nan 8.290 nan 0.000 0.527 243 T N 1.763 116.330 114.554 0.022 0.000 2.817 243 T HA 0.350 4.700 4.350 -0.001 0.000 0.295 243 T C 1.450 176.224 174.700 0.124 0.000 0.958 243 T CA 0.305 62.457 62.100 0.087 0.000 1.157 243 T CB 1.130 70.080 68.868 0.137 0.000 0.898 243 T HN 0.153 nan 8.240 nan 0.000 0.536 244 K N 2.002 122.467 120.400 0.108 0.000 2.242 244 K HA 0.200 4.519 4.320 -0.001 0.000 0.200 244 K C 1.157 177.838 176.600 0.134 0.000 1.050 244 K CA 0.251 56.611 56.287 0.122 0.000 0.981 244 K CB 0.473 33.026 32.500 0.087 0.000 0.795 244 K HN 0.690 nan 8.250 nan 0.000 0.477 245 G N 0.747 109.619 108.800 0.121 0.000 2.659 245 G HA2 0.634 4.594 3.960 -0.001 0.000 0.296 245 G HA3 0.634 4.594 3.960 -0.001 0.000 0.296 245 G C -1.182 173.783 174.900 0.108 0.000 1.369 245 G CA -0.611 44.555 45.100 0.109 0.000 0.937 245 G HN -0.029 nan 8.290 nan 0.000 0.485 246 I N 1.415 122.039 120.570 0.091 0.000 2.418 246 I HA 0.293 4.463 4.170 -0.001 0.000 0.287 246 I C -0.370 175.802 176.117 0.092 0.000 1.008 246 I CA -1.031 60.325 61.300 0.094 0.000 1.104 246 I CB 2.184 40.237 38.000 0.088 0.000 1.264 246 I HN 0.052 nan 8.210 nan 0.000 0.438 247 V N 7.128 127.105 119.914 0.106 0.000 2.432 247 V HA 0.253 4.373 4.120 -0.001 0.000 0.275 247 V C 0.185 176.339 176.094 0.100 0.000 1.043 247 V CA -0.531 61.831 62.300 0.104 0.000 0.925 247 V CB 1.652 33.553 31.823 0.131 0.000 0.985 247 V HN 0.393 nan 8.190 nan 0.000 0.466 248 V N 4.288 124.251 119.914 0.082 0.000 2.394 248 V HA 0.566 4.686 4.120 -0.001 0.000 0.282 248 V C 0.609 176.718 176.094 0.025 0.000 1.031 248 V CA -0.614 61.726 62.300 0.067 0.000 0.881 248 V CB 1.576 33.438 31.823 0.064 0.000 0.982 248 V HN 0.954 nan 8.190 nan 0.000 0.451 249 A N 4.319 127.136 122.820 -0.006 0.000 2.807 249 A HA 0.643 4.962 4.320 -0.001 0.000 0.307 249 A C 0.841 178.294 177.584 -0.217 0.000 1.532 249 A CA 0.132 52.100 52.037 -0.114 0.000 1.215 249 A CB -0.491 18.405 19.000 -0.173 0.000 1.127 249 A HN 1.018 nan 8.150 nan 0.000 0.543 250 G N 1.438 110.161 108.800 -0.128 0.000 2.599 250 G HA2 0.435 4.394 3.960 -0.001 0.000 0.264 250 G HA3 0.435 4.394 3.960 -0.001 0.000 0.264 250 G C 0.422 175.236 174.900 -0.142 0.000 1.200 250 G CA 0.189 45.213 45.100 -0.125 0.000 0.896 250 G HN 0.972 nan 8.290 nan 0.000 0.536 251 S N -0.407 115.231 115.700 -0.104 0.000 2.601 251 S HA 0.616 5.085 4.470 -0.001 0.000 0.271 251 S C 1.242 175.811 174.600 -0.050 0.000 1.305 251 S CA 0.166 58.325 58.200 -0.069 0.000 1.022 251 S CB 0.980 64.162 63.200 -0.029 0.000 0.940 251 S HN 2.222 nan 8.310 nan 0.000 0.525 252 G N 1.548 110.329 108.800 -0.032 0.000 2.614 252 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.303 252 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.303 252 G C 0.467 175.351 174.900 -0.027 0.000 1.270 252 G CA 0.231 45.317 45.100 -0.023 0.000 0.988 252 G HN 2.017 nan 8.290 nan 0.000 0.551 253 A N 0.481 123.285 122.820 -0.027 0.000 3.202 253 A HA 0.663 4.982 4.320 -0.001 0.000 0.258 253 A C 1.717 179.277 177.584 -0.040 0.000 1.572 253 A CA 1.340 53.362 52.037 -0.024 0.000 1.241 253 A CB -1.168 17.822 19.000 -0.016 0.000 1.127 253 A HN 2.833 nan 8.150 nan 0.000 0.648 254 G N -0.150 108.620 108.800 -0.050 0.000 2.142 254 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.225 254 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.225 254 G C 0.194 175.035 174.900 -0.097 0.000 1.015 254 G CA 0.129 45.189 45.100 -0.067 0.000 0.716 254 G HN 0.736 nan 8.290 nan 0.000 0.508 255 S N -0.100 115.546 115.700 -0.090 0.000 2.528 255 S HA 0.629 5.098 4.470 -0.001 0.000 0.277 255 S C 0.560 175.100 174.600 -0.101 0.000 1.297 255 S CA -0.005 58.133 58.200 -0.105 0.000 1.052 255 S CB 1.084 64.233 63.200 -0.085 0.000 0.917 255 S HN 0.408 nan 8.310 nan 0.000 0.492 256 I N 2.995 123.493 120.570 -0.121 0.000 2.406 256 I HA 0.216 4.385 4.170 -0.001 0.000 0.290 256 I C 0.440 176.517 176.117 -0.066 0.000 0.999 256 I CA -0.743 60.507 61.300 -0.083 0.000 1.124 256 I CB 1.114 39.064 38.000 -0.084 0.000 1.289 256 I HN 0.618 nan 8.210 nan 0.000 0.441 257 H N 6.473 125.472 119.070 -0.119 0.000 3.094 257 H HA -0.057 4.498 4.556 -0.001 0.000 0.320 257 H C 1.027 176.301 175.328 -0.090 0.000 1.000 257 H CA 1.112 57.091 56.048 -0.114 0.000 1.413 257 H CB 0.977 30.640 29.762 -0.164 0.000 1.405 257 H HN 0.646 nan 8.280 nan 0.000 0.586 258 K N 3.919 124.174 120.400 -0.242 0.000 2.189 258 K HA -0.251 4.069 4.320 -0.001 0.000 0.207 258 K C 1.311 177.968 176.600 0.094 0.000 1.046 258 K CA 1.738 57.976 56.287 -0.083 0.000 0.928 258 K CB 0.216 32.614 32.500 -0.169 0.000 0.720 258 K HN 0.581 nan 8.250 nan 0.000 0.458 259 N N 0.626 119.530 118.700 0.340 0.000 2.106 259 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 259 N C 1.778 177.332 175.510 0.073 0.000 1.029 259 N CA 1.297 54.445 53.050 0.163 0.000 0.848 259 N CB -0.262 38.267 38.487 0.069 0.000 1.007 259 N HN 0.426 nan 8.380 nan 0.000 0.423 260 Q N 1.022 120.859 119.800 0.062 0.000 2.049 260 Q HA -0.031 4.308 4.340 -0.001 0.000 0.198 260 Q C 1.976 178.013 176.000 0.060 0.000 0.971 260 Q CA 1.190 57.014 55.803 0.035 0.000 0.833 260 Q CB 0.072 28.814 28.738 0.008 0.000 0.896 260 Q HN 0.173 nan 8.270 nan 0.000 0.434 261 K N -0.046 120.392 120.400 0.064 0.000 2.097 261 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 261 K C 1.398 178.063 176.600 0.108 0.000 1.049 261 K CA 1.667 58.009 56.287 0.093 0.000 0.933 261 K CB 0.066 32.568 32.500 0.004 0.000 0.717 261 K HN 0.281 nan 8.250 nan 0.000 0.442 262 D N 0.095 120.533 120.400 0.062 0.000 2.117 262 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 262 D C 1.896 178.218 176.300 0.037 0.000 0.987 262 D CA 0.990 55.020 54.000 0.049 0.000 0.829 262 D CB -0.155 40.665 40.800 0.033 0.000 0.961 262 D HN 0.012 nan 8.370 nan 0.000 0.460 263 V N 0.874 120.808 119.914 0.032 0.000 2.295 263 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 263 V C 2.472 178.557 176.094 -0.015 0.000 1.049 263 V CA 0.965 63.270 62.300 0.008 0.000 1.024 263 V CB -0.382 31.451 31.823 0.016 0.000 0.648 263 V HN 0.153 nan 8.190 nan 0.000 0.447 264 L N -0.160 121.077 121.223 0.023 0.000 2.129 264 L HA -0.219 4.120 4.340 -0.001 0.000 0.212 264 L C 2.328 179.152 176.870 -0.077 0.000 1.087 264 L CA 1.834 56.674 54.840 -0.001 0.000 0.757 264 L CB -1.008 41.137 42.059 0.144 0.000 0.896 264 L HN 0.317 nan 8.230 nan 0.000 0.434 265 K N -0.685 119.722 120.400 0.011 0.000 2.025 265 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 265 K C 1.955 178.504 176.600 -0.085 0.000 1.049 265 K CA 1.428 57.703 56.287 -0.021 0.000 0.933 265 K CB -0.021 32.522 32.500 0.071 0.000 0.714 265 K HN 0.397 nan 8.250 nan 0.000 0.438 266 E N 0.708 120.864 120.200 -0.072 0.000 2.077 266 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 266 E C 1.975 178.470 176.600 -0.176 0.000 0.989 266 E CA 1.043 57.388 56.400 -0.093 0.000 0.800 266 E CB -0.087 29.575 29.700 -0.064 0.000 0.746 266 E HN 0.214 nan 8.360 nan 0.000 0.452 267 L N 0.603 121.676 121.223 -0.251 0.000 2.056 267 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 267 L C 2.473 179.100 176.870 -0.405 0.000 1.078 267 L CA 0.715 55.274 54.840 -0.469 0.000 0.749 267 L CB -0.464 41.286 42.059 -0.516 0.000 0.901 267 L HN 0.161 nan 8.230 nan 0.000 0.433 268 L N 0.087 121.125 121.223 -0.308 0.000 2.064 268 L HA -0.303 4.037 4.340 -0.001 0.000 0.216 268 L C 2.515 179.273 176.870 -0.188 0.000 1.077 268 L CA 1.623 56.298 54.840 -0.273 0.000 0.766 268 L CB -0.486 41.367 42.059 -0.344 0.000 0.890 268 L HN 0.249 nan 8.230 nan 0.000 0.435 269 K N -0.270 120.035 120.400 -0.159 0.000 2.442 269 K HA -0.112 4.207 4.320 -0.001 0.000 0.198 269 K C 1.335 177.890 176.600 -0.075 0.000 1.042 269 K CA 0.796 57.025 56.287 -0.097 0.000 0.958 269 K CB 0.097 32.553 32.500 -0.072 0.000 0.766 269 K HN 0.311 nan 8.250 nan 0.000 0.474 270 K N -1.047 119.283 120.400 -0.116 0.000 2.387 270 K HA 0.123 4.443 4.320 -0.001 0.000 0.203 270 K C 0.603 177.242 176.600 0.065 0.000 1.030 270 K CA 0.316 56.587 56.287 -0.025 0.000 1.099 270 K CB 1.500 33.977 32.500 -0.038 0.000 0.863 270 K HN 0.228 nan 8.250 nan 0.000 0.529 271 G N 1.208 110.008 108.800 -0.002 0.000 2.255 271 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.196 271 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.196 271 G C -0.281 174.662 174.900 0.071 0.000 0.998 271 G CA -0.562 44.579 45.100 0.069 0.000 0.656 271 G HN 0.142 nan 8.290 nan 0.000 0.490 272 L N 2.119 123.329 121.223 -0.022 0.000 2.499 272 L HA 0.560 4.899 4.340 -0.001 0.000 0.273 272 L C 0.204 177.046 176.870 -0.047 0.000 1.195 272 L CA -0.422 54.410 54.840 -0.013 0.000 0.882 272 L CB 0.385 42.311 42.059 -0.222 0.000 1.133 272 L HN 0.049 nan 8.230 nan 0.000 0.483 273 K N 4.480 124.887 120.400 0.011 0.000 2.205 273 K HA 0.501 4.821 4.320 -0.001 0.000 0.279 273 K C -1.001 175.581 176.600 -0.029 0.000 1.027 273 K CA -0.385 55.896 56.287 -0.010 0.000 0.932 273 K CB 1.439 33.967 32.500 0.048 0.000 1.032 273 K HN 0.420 nan 8.250 nan 0.000 0.466 274 V N 2.766 122.630 119.914 -0.083 0.000 2.483 274 V HA 0.333 4.453 4.120 -0.001 0.000 0.297 274 V C -0.419 175.671 176.094 -0.007 0.000 1.027 274 V CA -1.052 61.215 62.300 -0.055 0.000 0.855 274 V CB 2.041 33.767 31.823 -0.162 0.000 0.995 274 V HN 0.383 nan 8.190 nan 0.000 0.424 275 V N 5.337 125.259 119.914 0.013 0.000 2.417 275 V HA 0.419 4.538 4.120 -0.001 0.000 0.291 275 V C -0.106 175.991 176.094 0.005 0.000 1.024 275 V CA -0.636 61.629 62.300 -0.057 0.000 0.861 275 V CB 2.120 33.867 31.823 -0.126 0.000 0.985 275 V HN 0.626 nan 8.190 nan 0.000 0.436 276 V N 4.646 124.555 119.914 -0.008 0.000 2.334 276 V HA 0.376 4.496 4.120 -0.001 0.000 0.267 276 V C 0.511 176.595 176.094 -0.017 0.000 1.040 276 V CA 0.327 62.631 62.300 0.007 0.000 0.866 276 V CB 0.937 32.756 31.823 -0.006 0.000 1.019 276 V HN 0.943 nan 8.190 nan 0.000 0.468 277 S N 3.697 119.401 115.700 0.007 0.000 2.667 277 S HA 0.800 5.269 4.470 -0.001 0.000 0.292 277 S C -0.032 174.567 174.600 -0.002 0.000 1.108 277 S CA -0.152 58.063 58.200 0.025 0.000 0.992 277 S CB 1.902 65.141 63.200 0.064 0.000 1.269 277 S HN 0.759 nan 8.310 nan 0.000 0.528 278 S N -1.293 114.408 115.700 0.001 0.000 2.579 278 S HA 0.468 4.937 4.470 -0.001 0.000 0.272 278 S C 0.054 174.628 174.600 -0.044 0.000 1.141 278 S CA -0.692 57.487 58.200 -0.034 0.000 0.843 278 S CB 1.252 64.444 63.200 -0.013 0.000 1.122 278 S HN 0.790 nan 8.310 nan 0.000 0.468 279 R N 1.091 121.532 120.500 -0.099 0.000 2.334 279 R HA 0.362 4.701 4.340 -0.001 0.000 0.212 279 R C -0.331 175.971 176.300 0.003 0.000 0.897 279 R CA 0.001 56.048 56.100 -0.089 0.000 1.056 279 R CB -0.351 29.763 30.300 -0.310 0.000 1.046 279 R HN 0.321 nan 8.270 nan 0.000 0.513 280 V N 1.849 121.761 119.914 -0.004 0.000 2.530 280 V HA -0.003 4.117 4.120 -0.001 0.000 0.282 280 V C 1.539 177.651 176.094 0.030 0.000 1.048 280 V CA -0.211 62.100 62.300 0.018 0.000 0.997 280 V CB 1.694 33.523 31.823 0.010 0.000 0.987 280 V HN 0.092 nan 8.190 nan 0.000 0.477 281 V N 4.542 124.478 119.914 0.036 0.000 2.515 281 V HA 0.092 4.211 4.120 -0.001 0.000 0.250 281 V C 1.036 177.158 176.094 0.046 0.000 1.058 281 V CA 1.851 64.176 62.300 0.040 0.000 1.064 281 V CB 0.164 32.009 31.823 0.036 0.000 0.675 281 V HN 0.958 nan 8.190 nan 0.000 0.461 282 A N -1.670 121.178 122.820 0.046 0.000 2.380 282 A HA 0.838 5.157 4.320 -0.001 0.000 0.315 282 A C 0.180 177.795 177.584 0.051 0.000 1.101 282 A CA 0.192 52.263 52.037 0.056 0.000 0.771 282 A CB 1.452 20.487 19.000 0.059 0.000 1.287 282 A HN 1.531 nan 8.150 nan 0.000 0.436 283 G N -1.406 107.432 108.800 0.062 0.000 2.384 283 G HA2 0.299 4.258 3.960 -0.001 0.000 0.668 283 G HA3 0.299 4.258 3.960 -0.001 0.000 0.668 283 G C -0.674 174.262 174.900 0.061 0.000 1.280 283 G CA -0.147 44.985 45.100 0.053 0.000 0.992 283 G HN 1.768 nan 8.290 nan 0.000 0.512 284 C N -0.534 118.796 119.300 0.049 0.000 2.493 284 C HA 0.791 5.250 4.460 -0.001 0.000 0.326 284 C C 0.775 175.786 174.990 0.035 0.000 1.200 284 C CA -0.284 58.767 59.018 0.055 0.000 1.739 284 C CB 0.954 28.727 27.740 0.055 0.000 2.300 284 C HN 0.863 nan 8.230 nan 0.000 0.500 285 V N 3.541 123.476 119.914 0.035 0.000 2.785 285 V HA 0.636 4.756 4.120 -0.001 0.000 0.300 285 V C 0.531 176.628 176.094 0.005 0.000 1.062 285 V CA -0.156 62.150 62.300 0.011 0.000 1.029 285 V CB 1.602 33.428 31.823 0.004 0.000 1.024 285 V HN 1.043 nan 8.190 nan 0.000 0.477 286 A N 4.293 127.105 122.820 -0.014 0.000 2.323 286 A HA 0.714 5.033 4.320 -0.001 0.000 0.305 286 A C -0.861 176.700 177.584 -0.038 0.000 1.275 286 A CA -0.418 51.608 52.037 -0.017 0.000 0.804 286 A CB 0.987 19.977 19.000 -0.017 0.000 1.152 286 A HN 0.578 nan 8.150 nan 0.000 0.487 287 V N 3.091 122.986 119.914 -0.032 0.000 2.439 287 V HA 0.410 4.530 4.120 -0.001 0.000 0.282 287 V C 0.949 177.022 176.094 -0.035 0.000 1.039 287 V CA -0.216 62.053 62.300 -0.051 0.000 0.913 287 V CB 1.459 33.263 31.823 -0.032 0.000 0.983 287 V HN 1.047 nan 8.190 nan 0.000 0.460 288 S N 2.298 117.965 115.700 -0.055 0.000 2.584 288 S HA 0.079 4.548 4.470 -0.001 0.000 0.270 288 S C 0.730 175.324 174.600 -0.010 0.000 1.346 288 S CA -0.329 57.850 58.200 -0.035 0.000 1.018 288 S CB 0.679 63.849 63.200 -0.050 0.000 0.899 288 S HN 0.713 nan 8.310 nan 0.000 0.542 289 D N 1.414 121.812 120.400 -0.003 0.000 2.104 289 D HA -0.120 4.520 4.640 -0.001 0.000 0.194 289 D C 2.294 178.606 176.300 0.020 0.000 0.994 289 D CA 2.126 56.132 54.000 0.010 0.000 0.830 289 D CB -0.415 40.389 40.800 0.006 0.000 0.959 289 D HN 0.723 nan 8.370 nan 0.000 0.452 290 S N -0.136 115.573 115.700 0.014 0.000 2.406 290 S HA -0.123 4.347 4.470 -0.001 0.000 0.228 290 S C 1.570 176.205 174.600 0.058 0.000 1.020 290 S CA 0.835 59.051 58.200 0.026 0.000 0.965 290 S CB -0.159 63.048 63.200 0.013 0.000 0.798 290 S HN 0.040 nan 8.310 nan 0.000 0.488 291 D N 1.643 122.071 120.400 0.046 0.000 2.144 291 D HA -0.064 4.576 4.640 -0.001 0.000 0.199 291 D C 1.935 178.387 176.300 0.254 0.000 0.984 291 D CA 1.162 55.238 54.000 0.126 0.000 0.834 291 D CB -0.337 40.395 40.800 -0.112 0.000 0.955 291 D HN 0.669 nan 8.370 nan 0.000 0.465 292 E N 0.333 120.612 120.200 0.132 0.000 2.208 292 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 292 E C 1.734 178.382 176.600 0.081 0.000 0.988 292 E CA 0.643 57.112 56.400 0.115 0.000 0.828 292 E CB 0.239 29.979 29.700 0.066 0.000 0.763 292 E HN 0.145 nan 8.360 nan 0.000 0.478 293 K N 0.024 120.464 120.400 0.067 0.000 2.097 293 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 293 K C 1.833 178.454 176.600 0.035 0.000 1.050 293 K CA 0.529 56.841 56.287 0.041 0.000 0.938 293 K CB 0.045 32.564 32.500 0.032 0.000 0.718 293 K HN 0.136 nan 8.250 nan 0.000 0.442 294 L N -0.274 120.989 121.223 0.067 0.000 2.191 294 L HA -0.088 4.252 4.340 -0.001 0.000 0.212 294 L C 1.607 178.433 176.870 -0.073 0.000 1.103 294 L CA 2.039 56.895 54.840 0.028 0.000 0.769 294 L CB -0.984 41.152 42.059 0.128 0.000 0.908 294 L HN 0.574 nan 8.230 nan 0.000 0.438 295 G N -2.908 105.867 108.800 -0.041 0.000 2.205 295 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.180 295 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.180 295 G C 0.202 175.024 174.900 -0.130 0.000 1.004 295 G CA -0.520 44.520 45.100 -0.100 0.000 0.670 295 G HN 0.129 nan 8.290 nan 0.000 0.496 296 F N 1.386 121.318 119.950 -0.030 0.000 2.578 296 F HA 0.476 5.003 4.527 -0.001 0.000 0.381 296 F C 1.253 177.020 175.800 -0.054 0.000 1.069 296 F CA 0.227 58.202 58.000 -0.043 0.000 1.231 296 F CB 0.494 39.468 39.000 -0.042 0.000 1.086 296 F HN -0.021 nan 8.300 nan 0.000 0.564 297 I N 2.744 123.360 120.570 0.076 0.000 2.377 297 I HA 0.178 4.348 4.170 -0.001 0.000 0.293 297 I C 0.144 176.196 176.117 -0.108 0.000 0.987 297 I CA -0.661 60.616 61.300 -0.039 0.000 1.185 297 I CB 1.639 39.562 38.000 -0.130 0.000 1.341 297 I HN 0.498 nan 8.210 nan 0.000 0.455 298 S N 4.406 120.050 115.700 -0.094 0.000 2.548 298 S HA 0.393 4.862 4.470 -0.001 0.000 0.277 298 S C 0.943 175.411 174.600 -0.219 0.000 1.315 298 S CA -0.222 57.921 58.200 -0.095 0.000 1.050 298 S CB 1.356 64.551 63.200 -0.008 0.000 0.918 298 S HN 0.739 nan 8.310 nan 0.000 0.497 299 A N 3.856 126.581 122.820 -0.159 0.000 2.218 299 A HA 0.248 4.567 4.320 -0.001 0.000 0.209 299 A C 1.147 178.867 177.584 0.226 0.000 1.168 299 A CA 0.602 52.613 52.037 -0.044 0.000 0.804 299 A CB -0.579 18.447 19.000 0.043 0.000 0.834 299 A HN 0.975 nan 8.150 nan 0.000 0.482 300 E N -0.174 120.108 120.200 0.137 0.000 3.043 300 E HA -0.241 4.108 4.350 -0.001 0.000 0.368 300 E C 0.252 176.936 176.600 0.140 0.000 1.459 300 E CA 1.694 58.187 56.400 0.155 0.000 1.337 300 E CB -1.583 28.252 29.700 0.225 0.000 1.696 300 E HN 0.772 nan 8.360 nan 0.000 0.520 301 D N 1.966 122.468 120.400 0.169 0.000 2.398 301 D HA 0.122 4.761 4.640 -0.001 0.000 0.210 301 D C 0.854 177.226 176.300 0.122 0.000 1.094 301 D CA -0.043 54.043 54.000 0.143 0.000 0.839 301 D CB 0.017 40.926 40.800 0.181 0.000 0.963 301 D HN 0.150 nan 8.370 nan 0.000 0.506 302 L N 2.479 123.791 121.223 0.149 0.000 2.453 302 L HA 0.048 4.387 4.340 -0.001 0.000 0.272 302 L C 0.943 177.874 176.870 0.103 0.000 1.182 302 L CA -0.553 54.351 54.840 0.106 0.000 0.858 302 L CB 0.348 42.532 42.059 0.208 0.000 1.120 302 L HN 0.075 nan 8.230 nan 0.000 0.474 303 N N 4.206 122.943 118.700 0.061 0.000 2.327 303 N HA 0.198 4.937 4.740 -0.001 0.000 0.257 303 N C -2.247 173.330 175.510 0.112 0.000 1.281 303 N CA -1.620 51.475 53.050 0.076 0.000 0.942 303 N CB -0.108 38.414 38.487 0.059 0.000 1.199 303 N HN 0.137 nan 8.380 nan 0.000 0.532 304 P HA -0.169 nan 4.420 nan 0.000 0.215 304 P C 1.376 178.774 177.300 0.163 0.000 1.157 304 P CA 1.784 64.965 63.100 0.134 0.000 0.863 304 P CB -0.024 31.753 31.700 0.129 0.000 0.787 305 Q N 0.523 120.417 119.800 0.157 0.000 2.167 305 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 305 Q C 1.651 177.785 176.000 0.224 0.000 0.970 305 Q CA 1.652 57.565 55.803 0.183 0.000 0.855 305 Q CB -0.946 27.894 28.738 0.170 0.000 0.911 305 Q HN 0.285 nan 8.270 nan 0.000 0.438 306 K N 0.887 121.399 120.400 0.186 0.000 2.103 306 K HA 0.087 4.406 4.320 -0.001 0.000 0.204 306 K C 2.263 179.041 176.600 0.297 0.000 1.052 306 K CA 0.949 57.358 56.287 0.203 0.000 0.945 306 K CB -0.136 32.351 32.500 -0.023 0.000 0.722 306 K HN 0.277 nan 8.250 nan 0.000 0.443 307 A N 1.872 124.861 122.820 0.281 0.000 1.972 307 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 307 A C 2.091 179.919 177.584 0.406 0.000 1.169 307 A CA 1.323 53.616 52.037 0.426 0.000 0.635 307 A CB -0.468 18.760 19.000 0.380 0.000 0.810 307 A HN 0.238 nan 8.150 nan 0.000 0.446 308 R N -0.234 120.446 120.500 0.300 0.000 2.096 308 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 308 R C 1.806 178.258 176.300 0.253 0.000 1.127 308 R CA 1.793 58.049 56.100 0.260 0.000 0.968 308 R CB -0.419 30.013 30.300 0.222 0.000 0.861 308 R HN 0.295 nan 8.270 nan 0.000 0.440 309 V N 1.376 121.457 119.914 0.277 0.000 2.295 309 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 309 V C 2.285 178.377 176.094 -0.003 0.000 1.049 309 V CA 1.627 64.049 62.300 0.203 0.000 1.024 309 V CB -0.529 31.406 31.823 0.186 0.000 0.648 309 V HN 0.348 nan 8.190 nan 0.000 0.447 310 L N -0.643 120.575 121.223 -0.007 0.000 2.093 310 L HA 0.067 4.406 4.340 -0.001 0.000 0.208 310 L C 1.249 178.053 176.870 -0.110 0.000 1.085 310 L CA 1.335 56.016 54.840 -0.264 0.000 0.755 310 L CB -0.459 41.321 42.059 -0.464 0.000 0.904 310 L HN 0.309 nan 8.230 nan 0.000 0.435 314 A N 0.639 123.291 122.820 -0.280 0.000 1.958 314 A HA -0.201 4.119 4.320 -0.001 0.000 0.221 314 A C 1.926 179.646 177.584 0.227 0.000 1.178 314 A CA 2.138 54.273 52.037 0.162 0.000 0.642 314 A CB -0.636 18.583 19.000 0.365 0.000 0.816 314 A HN 0.374 nan 8.150 nan 0.000 0.453 315 L N -0.039 121.264 121.223 0.133 0.000 2.552 315 L HA -0.065 4.274 4.340 -0.001 0.000 0.227 315 L C 2.665 179.602 176.870 0.112 0.000 1.146 315 L CA 1.217 56.137 54.840 0.133 0.000 0.858 315 L CB -0.314 41.812 42.059 0.112 0.000 0.969 315 L HN 0.679 nan 8.230 nan 0.000 0.451 316 T N -3.634 110.978 114.554 0.096 0.000 3.035 316 T HA -0.091 4.258 4.350 -0.001 0.000 0.268 316 T C 1.590 176.366 174.700 0.127 0.000 1.109 316 T CA 0.718 62.876 62.100 0.097 0.000 1.119 316 T CB 0.038 68.954 68.868 0.079 0.000 0.900 316 T HN 0.334 nan 8.240 nan 0.000 0.503 317 K N -0.169 120.341 120.400 0.183 0.000 2.387 317 K HA 0.270 4.590 4.320 -0.001 0.000 0.197 317 K C 0.907 177.621 176.600 0.190 0.000 1.127 317 K CA 0.320 56.726 56.287 0.200 0.000 0.950 317 K CB 0.851 33.517 32.500 0.277 0.000 1.017 317 K HN 0.343 nan 8.250 nan 0.000 0.519 318 T N -0.421 114.257 114.554 0.208 0.000 2.762 318 T HA 0.198 4.548 4.350 -0.001 0.000 0.301 318 T C -0.837 173.944 174.700 0.135 0.000 1.299 318 T CA -0.405 61.788 62.100 0.155 0.000 1.005 318 T CB 1.778 70.732 68.868 0.143 0.000 1.377 318 T HN 0.047 nan 8.240 nan 0.000 0.504 319 S N 0.579 116.337 115.700 0.096 0.000 2.900 319 S HA 0.277 4.746 4.470 -0.001 0.000 0.253 319 S C -0.431 174.206 174.600 0.061 0.000 1.029 319 S CA -0.329 57.922 58.200 0.084 0.000 1.096 319 S CB 0.152 63.394 63.200 0.071 0.000 1.067 319 S HN 0.667 nan 8.310 nan 0.000 0.610 320 D N 3.130 123.561 120.400 0.052 0.000 2.336 320 D HA 0.383 5.023 4.640 -0.001 0.000 0.249 320 D C -1.631 174.686 176.300 0.029 0.000 1.213 320 D CA -2.108 51.909 54.000 0.029 0.000 0.870 320 D CB 1.631 42.439 40.800 0.013 0.000 1.076 320 D HN 0.022 nan 8.370 nan 0.000 0.483 321 P HA -0.155 nan 4.420 nan 0.000 0.216 321 P C 0.917 178.232 177.300 0.025 0.000 1.150 321 P CA 1.354 64.469 63.100 0.025 0.000 0.843 321 P CB 0.266 31.965 31.700 -0.001 0.000 0.787 322 K N -0.465 119.941 120.400 0.010 0.000 2.209 322 K HA -0.114 4.206 4.320 -0.001 0.000 0.204 322 K C 1.882 178.472 176.600 -0.018 0.000 1.048 322 K CA 1.243 57.532 56.287 0.004 0.000 0.940 322 K CB -0.105 32.394 32.500 -0.001 0.000 0.729 322 K HN 0.167 nan 8.250 nan 0.000 0.451 323 K N 0.125 120.494 120.400 -0.051 0.000 2.242 323 K HA 0.126 4.446 4.320 -0.001 0.000 0.200 323 K C 1.897 178.337 176.600 -0.266 0.000 1.050 323 K CA 0.314 56.496 56.287 -0.174 0.000 0.981 323 K CB 0.209 32.590 32.500 -0.198 0.000 0.795 323 K HN 0.002 nan 8.250 nan 0.000 0.477 324 I N 1.441 121.993 120.570 -0.031 0.000 2.208 324 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 324 I C 2.574 178.902 176.117 0.351 0.000 1.097 324 I CA 1.229 62.666 61.300 0.229 0.000 1.363 324 I CB -0.162 38.011 38.000 0.289 0.000 1.051 324 I HN 0.162 nan 8.210 nan 0.000 0.413 325 Q N 1.399 121.318 119.800 0.200 0.000 2.135 325 Q HA -0.249 4.091 4.340 -0.001 0.000 0.204 325 Q C 1.884 178.023 176.000 0.231 0.000 0.981 325 Q CA 1.833 57.760 55.803 0.207 0.000 0.856 325 Q CB -0.155 28.640 28.738 0.096 0.000 0.902 325 Q HN 0.512 nan 8.270 nan 0.000 0.425 326 E N -1.284 118.986 120.200 0.116 0.000 2.106 326 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 326 E C 1.695 178.449 176.600 0.256 0.000 0.984 326 E CA 1.018 57.480 56.400 0.103 0.000 0.806 326 E CB -0.192 29.496 29.700 -0.021 0.000 0.750 326 E HN 0.422 nan 8.360 nan 0.000 0.458 327 Y N -0.339 120.148 120.300 0.311 0.000 2.224 327 Y HA -0.159 4.390 4.550 -0.001 0.000 0.289 327 Y C 1.875 177.980 175.900 0.341 0.000 1.146 327 Y CA 0.679 59.023 58.100 0.406 0.000 1.182 327 Y CB -0.606 38.074 38.460 0.367 0.000 0.983 327 Y HN 0.061 nan 8.280 nan 0.000 0.524 328 F N -1.617 118.578 119.950 0.408 0.000 2.502 328 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 328 F C 1.768 177.706 175.800 0.230 0.000 1.111 328 F CA 0.483 58.667 58.000 0.307 0.000 1.445 328 F CB -0.168 38.970 39.000 0.231 0.000 1.081 328 F HN -0.016 nan 8.300 nan 0.000 0.558 329 L N -0.400 121.017 121.223 0.324 0.000 2.446 329 L HA -0.008 4.332 4.340 -0.001 0.000 0.219 329 L C 2.023 178.953 176.870 0.100 0.000 1.116 329 L CA 1.371 56.325 54.840 0.190 0.000 0.844 329 L CB -0.602 41.539 42.059 0.136 0.000 0.970 329 L HN 0.016 nan 8.230 nan 0.000 0.457 330 K N -2.290 118.139 120.400 0.049 0.000 2.367 330 K HA 0.090 4.409 4.320 -0.001 0.000 0.198 330 K C 0.071 176.455 176.600 -0.360 0.000 1.132 330 K CA 0.104 56.249 56.287 -0.237 0.000 0.941 330 K CB 0.352 32.576 32.500 -0.460 0.000 1.052 330 K HN 0.011 nan 8.250 nan 0.000 0.507 331 Y N 0.000 120.388 120.300 0.147 0.000 2.660 331 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 331 Y CA 0.000 58.192 58.100 0.153 0.000 1.940 331 Y CB 0.000 38.527 38.460 0.112 0.000 1.050 331 Y HN 0.000 nan 8.280 nan 0.000 0.758