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 3cer_1_D DATA FIRST_RESID 13 DATA SEQUENCE KESVTVAGID CGTNSIRLKI ARVDADGXHE VVPRILRVIR LGQDVDKTHR DATA SEQUENCE FADEALERAY VAAREFAGVI AEHPIDGLRF VATSATRDAE NREEFEDEIE DATA SEQUENCE RILGVRPEVI PGTEEADLSF LGATSVVNRD DLPAPYLVVD LGGGSTELVI DATA SEQUENCE GGDGVSAPTT QVQGAFSXNI GSVRXTERHL TNDPPTQTQI DEAVADVDEH DATA SEQUENCE IDEAFRTVDA GKARTIIGVS GTVTTXTALA XGLKEYDHTV VDGHRLSFED DATA SEQUENCE AYAVDDKFLR XTRAERREYK TIHPGRIDVV GGGAVVWSRV LARVSEAAKA DATA SEQUENCE DHGEAIDSFV ASEHGLLDGI VLDYGRRLLA 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.594 176.600 -0.010 0.000 0.988 13 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 13 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 14 E N 1.344 121.540 120.200 -0.005 0.000 2.431 14 E HA 0.131 4.480 4.350 -0.001 0.000 0.200 14 E C -0.647 175.956 176.600 0.005 0.000 0.995 14 E CA 0.210 56.610 56.400 -0.000 0.000 0.915 14 E CB 0.715 30.416 29.700 0.002 0.000 0.930 14 E HN 0.217 nan 8.360 nan 0.000 0.496 15 S N -0.031 115.670 115.700 0.002 0.000 2.548 15 S HA 0.405 4.874 4.470 -0.001 0.000 0.278 15 S C -1.273 173.325 174.600 -0.003 0.000 1.150 15 S CA -0.592 57.614 58.200 0.009 0.000 0.907 15 S CB 1.360 64.575 63.200 0.025 0.000 1.108 15 S HN 0.159 nan 8.310 nan 0.000 0.459 16 V N 1.461 121.367 119.914 -0.013 0.000 3.001 16 V HA 0.916 5.035 4.120 -0.001 0.000 0.314 16 V C -0.537 175.548 176.094 -0.016 0.000 1.099 16 V CA -0.617 61.665 62.300 -0.029 0.000 0.989 16 V CB 1.756 33.534 31.823 -0.075 0.000 1.040 16 V HN 0.771 nan 8.190 nan 0.000 0.434 17 T N 2.898 117.447 114.554 -0.008 0.000 2.815 17 T HA 0.696 5.046 4.350 -0.001 0.000 0.289 17 T C -0.291 174.420 174.700 0.018 0.000 1.000 17 T CA -0.288 61.819 62.100 0.011 0.000 0.958 17 T CB 1.101 69.987 68.868 0.030 0.000 0.944 17 T HN 1.349 nan 8.240 nan 0.000 0.442 18 V N 0.463 120.394 119.914 0.028 0.000 3.046 18 V HA 1.076 5.195 4.120 -0.001 0.000 0.316 18 V C -0.563 175.582 176.094 0.085 0.000 1.104 18 V CA -1.396 60.962 62.300 0.097 0.000 1.006 18 V CB 1.662 33.578 31.823 0.155 0.000 1.058 18 V HN 0.992 nan 8.190 nan 0.000 0.440 19 A N 0.729 123.615 122.820 0.110 0.000 2.414 19 A HA 1.009 5.328 4.320 -0.001 0.000 0.306 19 A C -0.099 177.481 177.584 -0.007 0.000 1.054 19 A CA -0.131 51.919 52.037 0.021 0.000 0.724 19 A CB 1.606 20.613 19.000 0.011 0.000 1.267 19 A HN 2.048 nan 8.150 nan 0.000 0.418 20 G N 0.382 109.131 108.800 -0.085 0.000 2.620 20 G HA2 0.622 4.582 3.960 -0.001 0.000 0.301 20 G HA3 0.622 4.582 3.960 -0.001 0.000 0.301 20 G C -1.238 173.515 174.900 -0.246 0.000 1.347 20 G CA -0.470 44.544 45.100 -0.142 0.000 0.971 20 G HN 0.669 nan 8.290 nan 0.000 0.488 21 I N 1.130 121.507 120.570 -0.323 0.000 2.436 21 I HA 0.270 4.440 4.170 -0.001 0.000 0.289 21 I C -1.342 174.423 176.117 -0.586 0.000 1.010 21 I CA -0.729 60.270 61.300 -0.503 0.000 1.098 21 I CB 2.502 40.165 38.000 -0.561 0.000 1.266 21 I HN 0.464 nan 8.210 nan 0.000 0.434 22 D N 5.916 126.054 120.400 -0.438 0.000 2.460 22 D HA 0.188 4.827 4.640 -0.001 0.000 0.232 22 D C -0.920 175.216 176.300 -0.273 0.000 1.079 22 D CA -0.212 53.593 54.000 -0.326 0.000 0.864 22 D CB 1.168 41.848 40.800 -0.199 0.000 1.048 22 D HN 0.466 nan 8.370 nan 0.000 0.523 23 C N 4.866 123.985 119.300 -0.301 0.000 2.256 23 C HA 0.836 5.295 4.460 -0.001 0.000 0.333 23 C C 1.137 176.139 174.990 0.019 0.000 1.183 23 C CA -0.135 58.847 59.018 -0.060 0.000 1.692 23 C CB -1.164 26.678 27.740 0.170 0.000 2.274 23 C HN 0.726 nan 8.230 nan 0.000 0.509 24 G N 3.834 112.639 108.800 0.008 0.000 2.829 24 G HA2 0.360 4.319 3.960 -0.001 0.000 0.173 24 G HA3 0.360 4.319 3.960 -0.001 0.000 0.173 24 G C 0.804 175.722 174.900 0.029 0.000 1.476 24 G CA 0.517 45.622 45.100 0.008 0.000 1.072 24 G HN 0.536 nan 8.290 nan 0.000 0.577 25 T N -0.719 113.840 114.554 0.009 0.000 2.978 25 T HA 0.064 4.413 4.350 -0.001 0.000 0.248 25 T C 1.603 176.303 174.700 0.000 0.000 1.018 25 T CA 0.532 62.639 62.100 0.011 0.000 1.026 25 T CB 0.107 68.973 68.868 -0.003 0.000 1.032 25 T HN 0.378 nan 8.240 nan 0.000 0.485 26 N N 0.432 119.125 118.700 -0.011 0.000 2.166 26 N HA 0.227 4.967 4.740 -0.001 0.000 0.213 26 N C -0.487 175.015 175.510 -0.014 0.000 1.222 26 N CA -0.079 52.964 53.050 -0.012 0.000 0.900 26 N CB 0.896 39.370 38.487 -0.021 0.000 1.055 26 N HN 0.031 nan 8.380 nan 0.000 0.515 27 S N -0.686 115.006 115.700 -0.014 0.000 2.661 27 S HA 0.501 4.970 4.470 -0.001 0.000 0.268 27 S C -1.853 172.757 174.600 0.017 0.000 1.162 27 S CA -0.715 57.480 58.200 -0.009 0.000 0.817 27 S CB 1.568 64.740 63.200 -0.048 0.000 1.141 27 S HN 0.120 nan 8.310 nan 0.000 0.477 28 I N 1.112 121.715 120.570 0.057 0.000 2.610 28 I HA 0.549 4.718 4.170 -0.001 0.000 0.289 28 I C -1.600 174.610 176.117 0.154 0.000 1.163 28 I CA -0.379 60.986 61.300 0.108 0.000 1.044 28 I CB 1.283 39.427 38.000 0.239 0.000 1.251 28 I HN 0.633 nan 8.210 nan 0.000 0.424 29 R N 5.929 126.412 120.500 -0.028 0.000 2.892 29 R HA 0.815 5.154 4.340 -0.001 0.000 0.265 29 R C -1.682 174.337 176.300 -0.469 0.000 1.025 29 R CA -0.991 55.029 56.100 -0.135 0.000 0.982 29 R CB 2.443 32.657 30.300 -0.143 0.000 1.185 29 R HN 0.466 nan 8.270 nan 0.000 0.484 30 L N 0.469 121.355 121.223 -0.561 0.000 2.422 30 L HA 0.598 4.938 4.340 -0.001 0.000 0.264 30 L C -1.536 175.129 176.870 -0.342 0.000 0.984 30 L CA -0.313 54.120 54.840 -0.679 0.000 0.819 30 L CB 2.026 43.345 42.059 -1.234 0.000 1.330 30 L HN 0.667 nan 8.230 nan 0.000 0.410 31 K N 3.735 123.979 120.400 -0.259 0.000 2.546 31 K HA 0.748 5.067 4.320 -0.001 0.000 0.264 31 K C -2.020 174.502 176.600 -0.131 0.000 0.937 31 K CA -0.584 55.604 56.287 -0.166 0.000 0.833 31 K CB 1.811 34.232 32.500 -0.131 0.000 1.378 31 K HN 0.583 nan 8.250 nan 0.000 0.432 32 I N 2.229 122.728 120.570 -0.120 0.000 2.582 32 I HA 0.696 4.865 4.170 -0.001 0.000 0.292 32 I C -0.989 175.080 176.117 -0.080 0.000 1.066 32 I CA -0.220 61.019 61.300 -0.102 0.000 1.053 32 I CB 2.015 39.914 38.000 -0.167 0.000 1.241 32 I HN 0.783 nan 8.210 nan 0.000 0.421 33 A N 5.192 127.988 122.820 -0.039 0.000 2.610 33 A HA 0.807 5.126 4.320 -0.001 0.000 0.291 33 A C -1.197 176.392 177.584 0.008 0.000 1.086 33 A CA -0.907 51.121 52.037 -0.015 0.000 0.677 33 A CB 1.546 20.532 19.000 -0.022 0.000 1.278 33 A HN 0.556 nan 8.150 nan 0.000 0.414 34 R N 0.562 121.089 120.500 0.045 0.000 2.229 34 R HA 0.514 4.853 4.340 -0.001 0.000 0.328 34 R C -1.210 175.117 176.300 0.044 0.000 1.009 34 R CA -0.496 55.644 56.100 0.067 0.000 0.864 34 R CB 1.448 31.823 30.300 0.124 0.000 1.085 34 R HN 0.348 nan 8.270 nan 0.000 0.453 35 V N 4.798 124.714 119.914 0.003 0.000 2.311 35 V HA 0.096 4.216 4.120 -0.001 0.000 0.275 35 V C -0.042 176.045 176.094 -0.011 0.000 1.022 35 V CA -0.501 61.776 62.300 -0.038 0.000 0.830 35 V CB 0.670 32.462 31.823 -0.053 0.000 1.012 35 V HN 0.827 nan 8.190 nan 0.000 0.452 36 D N 4.729 125.135 120.400 0.009 0.000 2.658 36 D HA 0.505 5.144 4.640 -0.001 0.000 0.243 36 D C 1.330 177.638 176.300 0.013 0.000 1.159 36 D CA -0.013 54.009 54.000 0.037 0.000 1.084 36 D CB 1.009 41.873 40.800 0.106 0.000 1.227 36 D HN 0.282 nan 8.370 nan 0.000 0.636 37 A N -0.827 122.012 122.820 0.031 0.000 2.019 37 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 37 A C 0.618 178.210 177.584 0.013 0.000 1.164 37 A CA 1.225 53.272 52.037 0.017 0.000 0.644 37 A CB -0.649 18.363 19.000 0.021 0.000 0.805 37 A HN 0.483 nan 8.150 nan 0.000 0.449 38 D N 0.473 120.898 120.400 0.042 0.000 3.168 38 D HA 0.409 5.049 4.640 -0.001 0.000 0.255 38 D C 1.018 177.245 176.300 -0.122 0.000 1.314 38 D CA 0.940 54.952 54.000 0.020 0.000 0.900 38 D CB -0.567 40.319 40.800 0.142 0.000 1.072 38 D HN 0.535 nan 8.370 nan 0.000 0.487 42 E N 2.126 122.359 120.200 0.055 0.000 2.608 42 E HA 0.067 4.416 4.350 -0.001 0.000 0.259 42 E C 0.085 176.691 176.600 0.010 0.000 0.951 42 E CA 0.182 56.590 56.400 0.014 0.000 0.945 42 E CB 0.894 30.598 29.700 0.007 0.000 0.916 42 E HN 0.325 nan 8.360 nan 0.000 0.477 43 V N 4.499 124.392 119.914 -0.035 0.000 2.806 43 V HA 0.019 4.138 4.120 -0.001 0.000 0.239 43 V C 0.003 176.022 176.094 -0.125 0.000 1.113 43 V CA 0.247 62.507 62.300 -0.066 0.000 1.137 43 V CB 1.154 32.919 31.823 -0.097 0.000 0.865 43 V HN 0.478 nan 8.190 nan 0.000 0.482 44 V N 3.912 123.724 119.914 -0.171 0.000 2.325 44 V HA 0.376 4.495 4.120 -0.001 0.000 0.280 44 V C -2.382 173.654 176.094 -0.096 0.000 1.016 44 V CA -1.876 60.325 62.300 -0.165 0.000 0.818 44 V CB 1.250 32.915 31.823 -0.263 0.000 1.019 44 V HN 0.307 nan 8.190 nan 0.000 0.434 45 P HA -0.039 nan 4.420 nan 0.000 0.267 45 P C 0.138 177.394 177.300 -0.072 0.000 1.195 45 P CA -0.235 62.830 63.100 -0.058 0.000 0.773 45 P CB 0.868 32.543 31.700 -0.041 0.000 0.837 46 R N 1.902 122.344 120.500 -0.096 0.000 2.587 46 R HA 0.045 4.384 4.340 -0.001 0.000 0.268 46 R C -0.308 175.948 176.300 -0.072 0.000 0.978 46 R CA 0.499 56.532 56.100 -0.112 0.000 1.097 46 R CB -0.327 29.884 30.300 -0.148 0.000 0.917 46 R HN 0.451 nan 8.270 nan 0.000 0.414 47 I N 5.723 126.263 120.570 -0.051 0.000 2.418 47 I HA 0.191 4.360 4.170 -0.001 0.000 0.287 47 I C -0.961 175.213 176.117 0.095 0.000 1.008 47 I CA -1.045 60.291 61.300 0.062 0.000 1.104 47 I CB 1.745 39.854 38.000 0.182 0.000 1.264 47 I HN 0.458 nan 8.210 nan 0.000 0.438 48 L N 7.841 129.109 121.223 0.074 0.000 2.287 48 L HA 0.564 4.903 4.340 -0.001 0.000 0.287 48 L C -0.759 176.156 176.870 0.076 0.000 1.022 48 L CA -0.137 54.728 54.840 0.041 0.000 0.814 48 L CB 0.658 42.670 42.059 -0.079 0.000 1.217 48 L HN 0.428 nan 8.230 nan 0.000 0.420 49 R N 5.038 125.599 120.500 0.103 0.000 2.412 49 R HA 0.364 4.704 4.340 -0.001 0.000 0.304 49 R C -1.234 175.089 176.300 0.038 0.000 1.066 49 R CA -0.703 55.435 56.100 0.064 0.000 0.923 49 R CB 1.408 31.710 30.300 0.004 0.000 1.156 49 R HN 0.449 nan 8.270 nan 0.000 0.513 50 V N 5.989 125.924 119.914 0.036 0.000 2.341 50 V HA 0.003 4.123 4.120 -0.001 0.000 0.248 50 V C 1.914 178.036 176.094 0.047 0.000 1.107 50 V CA 0.110 62.432 62.300 0.037 0.000 1.069 50 V CB -0.176 31.701 31.823 0.091 0.000 1.177 50 V HN 0.571 nan 8.190 nan 0.000 0.492 51 I N 2.337 122.917 120.570 0.016 0.000 3.728 51 I HA 0.219 4.388 4.170 -0.001 0.000 0.307 51 I C 1.206 177.312 176.117 -0.018 0.000 1.276 51 I CA -0.005 61.289 61.300 -0.010 0.000 1.285 51 I CB -1.019 36.960 38.000 -0.035 0.000 1.038 51 I HN 0.601 nan 8.210 nan 0.000 0.445 52 R N 0.624 121.121 120.500 -0.005 0.000 3.502 52 R HA -0.196 4.143 4.340 -0.001 0.000 0.266 52 R C 1.267 177.556 176.300 -0.019 0.000 1.077 52 R CA 0.653 56.749 56.100 -0.006 0.000 0.718 52 R CB -2.329 27.972 30.300 0.001 0.000 1.120 52 R HN 0.454 nan 8.270 nan 0.000 0.457 53 L N -0.475 120.727 121.223 -0.035 0.000 2.263 53 L HA -0.080 4.259 4.340 -0.001 0.000 0.216 53 L C 1.917 178.814 176.870 0.045 0.000 1.111 53 L CA 2.493 57.297 54.840 -0.061 0.000 0.773 53 L CB -0.328 41.646 42.059 -0.142 0.000 0.906 53 L HN 0.376 nan 8.230 nan 0.000 0.439 54 G N -0.636 108.185 108.800 0.035 0.000 3.279 54 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.230 54 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.230 54 G C 0.506 175.405 174.900 -0.002 0.000 1.230 54 G CA -0.257 44.860 45.100 0.028 0.000 0.891 54 G HN 0.509 nan 8.290 nan 0.000 0.518 55 Q N 1.205 121.008 119.800 0.005 0.000 2.242 55 Q HA -0.012 4.327 4.340 -0.001 0.000 0.284 55 Q C 0.054 176.039 176.000 -0.025 0.000 1.130 55 Q CA 0.143 55.939 55.803 -0.011 0.000 0.940 55 Q CB 0.023 28.756 28.738 -0.008 0.000 1.146 55 Q HN 0.412 nan 8.270 nan 0.000 0.388 56 D N 2.260 122.633 120.400 -0.045 0.000 3.018 56 D HA -0.208 4.431 4.640 -0.001 0.000 0.224 56 D C 0.616 176.852 176.300 -0.107 0.000 1.185 56 D CA 0.843 54.800 54.000 -0.071 0.000 0.858 56 D CB -0.979 39.788 40.800 -0.056 0.000 1.112 56 D HN 0.446 nan 8.370 nan 0.000 0.415 57 V N -0.063 119.788 119.914 -0.104 0.000 2.759 57 V HA -0.216 3.903 4.120 -0.001 0.000 0.256 57 V C 2.237 178.205 176.094 -0.210 0.000 1.080 57 V CA 2.166 64.374 62.300 -0.153 0.000 1.101 57 V CB -0.232 31.498 31.823 -0.154 0.000 0.698 57 V HN 0.217 nan 8.190 nan 0.000 0.477 58 D N 1.220 121.506 120.400 -0.188 0.000 2.078 58 D HA -0.230 4.410 4.640 -0.001 0.000 0.193 58 D C 2.227 178.266 176.300 -0.436 0.000 0.990 58 D CA 2.029 55.895 54.000 -0.223 0.000 0.827 58 D CB -0.089 40.624 40.800 -0.145 0.000 0.975 58 D HN 0.592 nan 8.370 nan 0.000 0.451 59 K N -1.087 119.108 120.400 -0.342 0.000 2.062 59 K HA -0.009 4.310 4.320 -0.001 0.000 0.205 59 K C 2.017 178.346 176.600 -0.453 0.000 1.051 59 K CA 1.480 57.553 56.287 -0.357 0.000 0.941 59 K CB -0.507 31.882 32.500 -0.185 0.000 0.719 59 K HN -0.005 nan 8.250 nan 0.000 0.440 60 T N 0.207 114.571 114.554 -0.316 0.000 2.951 60 T HA -0.067 4.282 4.350 -0.001 0.000 0.268 60 T C -0.192 174.434 174.700 -0.124 0.000 1.073 60 T CA 0.714 62.705 62.100 -0.182 0.000 1.134 60 T CB -0.359 68.448 68.868 -0.101 0.000 0.884 60 T HN 0.373 nan 8.240 nan 0.000 0.479 61 H N 0.602 119.617 119.070 -0.092 0.000 2.820 61 H HA -0.111 4.444 4.556 -0.001 0.000 0.295 61 H C 0.447 175.681 175.328 -0.157 0.000 1.187 61 H CA 0.993 56.970 56.048 -0.119 0.000 1.144 61 H CB -1.178 28.535 29.762 -0.082 0.000 1.354 61 H HN 0.411 nan 8.280 nan 0.000 0.395 62 R N -0.671 119.761 120.500 -0.113 0.000 2.634 62 R HA 0.280 4.619 4.340 -0.001 0.000 0.263 62 R C -1.002 175.220 176.300 -0.131 0.000 1.060 62 R CA -0.737 55.281 56.100 -0.137 0.000 0.898 62 R CB 1.231 31.516 30.300 -0.025 0.000 1.253 62 R HN -0.087 nan 8.270 nan 0.000 0.461 63 F N 2.226 122.151 119.950 -0.042 0.000 2.494 63 F HA 0.285 4.811 4.527 -0.001 0.000 0.369 63 F C 0.998 176.761 175.800 -0.061 0.000 1.098 63 F CA -0.040 57.909 58.000 -0.085 0.000 1.154 63 F CB 0.905 39.833 39.000 -0.120 0.000 1.103 63 F HN 0.500 nan 8.300 nan 0.000 0.549 64 A N 3.410 126.310 122.820 0.133 0.000 2.440 64 A HA 0.164 4.484 4.320 -0.001 0.000 0.251 64 A C 1.109 178.716 177.584 0.039 0.000 1.089 64 A CA -0.507 51.565 52.037 0.059 0.000 0.779 64 A CB 0.131 19.145 19.000 0.024 0.000 1.022 64 A HN 0.783 nan 8.150 nan 0.000 0.492 65 D N 0.674 121.094 120.400 0.033 0.000 2.182 65 D HA -0.143 4.497 4.640 -0.001 0.000 0.201 65 D C 1.690 177.984 176.300 -0.010 0.000 0.986 65 D CA 1.801 55.813 54.000 0.020 0.000 0.847 65 D CB 0.075 40.897 40.800 0.035 0.000 0.942 65 D HN 0.813 nan 8.370 nan 0.000 0.467 66 E N 0.528 120.723 120.200 -0.009 0.000 2.097 66 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 66 E C 1.785 178.355 176.600 -0.050 0.000 1.000 66 E CA 1.673 58.061 56.400 -0.020 0.000 0.804 66 E CB -0.277 29.415 29.700 -0.013 0.000 0.740 66 E HN 0.242 nan 8.360 nan 0.000 0.454 67 A N -0.156 122.624 122.820 -0.067 0.000 1.878 67 A HA 0.021 4.340 4.320 -0.001 0.000 0.213 67 A C 2.132 179.574 177.584 -0.236 0.000 1.192 67 A CA 0.909 52.876 52.037 -0.116 0.000 0.619 67 A CB -0.793 18.156 19.000 -0.084 0.000 0.837 67 A HN 0.330 nan 8.150 nan 0.000 0.446 68 L N 0.172 121.229 121.223 -0.277 0.000 2.034 68 L HA -0.258 4.082 4.340 -0.001 0.000 0.217 68 L C 2.340 178.808 176.870 -0.671 0.000 1.077 68 L CA 2.710 57.261 54.840 -0.483 0.000 0.769 68 L CB -0.508 41.405 42.059 -0.244 0.000 0.890 68 L HN 0.549 nan 8.230 nan 0.000 0.435 69 E N -0.807 119.219 120.200 -0.290 0.000 2.107 69 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 69 E C 2.386 178.896 176.600 -0.150 0.000 0.982 69 E CA 0.948 57.281 56.400 -0.113 0.000 0.809 69 E CB -0.198 29.536 29.700 0.056 0.000 0.756 69 E HN 0.357 nan 8.360 nan 0.000 0.459 70 R N -0.466 119.938 120.500 -0.159 0.000 2.193 70 R HA -0.081 4.258 4.340 -0.001 0.000 0.229 70 R C 1.877 178.093 176.300 -0.141 0.000 1.110 70 R CA 1.167 57.199 56.100 -0.112 0.000 0.988 70 R CB -0.175 30.070 30.300 -0.093 0.000 0.871 70 R HN 0.235 nan 8.270 nan 0.000 0.458 71 A N -0.268 122.392 122.820 -0.266 0.000 1.898 71 A HA -0.096 4.223 4.320 -0.001 0.000 0.214 71 A C 1.478 179.017 177.584 -0.075 0.000 1.183 71 A CA 0.703 52.622 52.037 -0.198 0.000 0.622 71 A CB -0.466 18.360 19.000 -0.289 0.000 0.824 71 A HN 0.399 nan 8.150 nan 0.000 0.444 72 Y N 0.067 120.388 120.300 0.036 0.000 2.421 72 Y HA -0.073 4.476 4.550 -0.001 0.000 0.292 72 Y C 2.366 178.247 175.900 -0.031 0.000 1.136 72 Y CA 0.390 58.494 58.100 0.008 0.000 1.255 72 Y CB -1.069 37.390 38.460 -0.001 0.000 0.991 72 Y HN 0.097 nan 8.280 nan 0.000 0.552 73 V N -0.373 119.579 119.914 0.063 0.000 2.358 73 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 73 V C 2.447 178.485 176.094 -0.094 0.000 1.047 73 V CA 1.756 64.052 62.300 -0.007 0.000 1.035 73 V CB -1.152 30.654 31.823 -0.028 0.000 0.658 73 V HN 0.436 nan 8.190 nan 0.000 0.452 74 A N -0.258 122.465 122.820 -0.162 0.000 1.935 74 A HA 0.147 4.466 4.320 -0.001 0.000 0.214 74 A C 2.400 179.695 177.584 -0.482 0.000 1.178 74 A CA 1.384 53.156 52.037 -0.442 0.000 0.640 74 A CB -0.638 18.094 19.000 -0.446 0.000 0.825 74 A HN 0.506 nan 8.150 nan 0.000 0.447 75 A N 0.185 122.957 122.820 -0.080 0.000 1.948 75 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 75 A C 2.258 179.896 177.584 0.089 0.000 1.177 75 A CA 1.705 53.822 52.037 0.133 0.000 0.636 75 A CB -0.444 18.682 19.000 0.210 0.000 0.815 75 A HN 0.536 nan 8.150 nan 0.000 0.449 76 R N -1.124 119.390 120.500 0.024 0.000 2.093 76 R HA -0.042 4.297 4.340 -0.001 0.000 0.224 76 R C 2.270 178.578 176.300 0.013 0.000 1.101 76 R CA 1.062 57.178 56.100 0.025 0.000 0.979 76 R CB -0.230 30.079 30.300 0.015 0.000 0.877 76 R HN 0.752 nan 8.270 nan 0.000 0.441 77 E N 0.257 120.413 120.200 -0.073 0.000 2.077 77 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 77 E C 1.427 178.069 176.600 0.070 0.000 0.989 77 E CA 1.104 57.467 56.400 -0.063 0.000 0.800 77 E CB 0.059 29.650 29.700 -0.181 0.000 0.746 77 E HN 0.135 nan 8.360 nan 0.000 0.452 78 F N 0.885 120.878 119.950 0.072 0.000 2.134 78 F HA -0.071 4.456 4.527 -0.001 0.000 0.299 78 F C 2.508 178.352 175.800 0.073 0.000 1.097 78 F CA 0.936 58.981 58.000 0.074 0.000 1.264 78 F CB -1.294 37.760 39.000 0.091 0.000 1.001 78 F HN 0.076 nan 8.300 nan 0.000 0.479 79 A N 0.281 123.256 122.820 0.258 0.000 1.986 79 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 79 A C 2.586 180.245 177.584 0.125 0.000 1.171 79 A CA 1.890 54.022 52.037 0.158 0.000 0.640 79 A CB -1.553 17.509 19.000 0.104 0.000 0.811 79 A HN 0.413 nan 8.150 nan 0.000 0.451 80 G N -1.135 107.736 108.800 0.117 0.000 2.448 80 G HA2 0.040 3.999 3.960 -0.001 0.000 0.218 80 G HA3 0.040 3.999 3.960 -0.001 0.000 0.218 80 G C 1.357 176.324 174.900 0.111 0.000 1.135 80 G CA 1.095 46.249 45.100 0.090 0.000 0.784 80 G HN 0.344 nan 8.290 nan 0.000 0.543 81 V N 0.981 120.993 119.914 0.164 0.000 2.535 81 V HA 0.018 4.138 4.120 -0.001 0.000 0.246 81 V C 2.655 178.895 176.094 0.244 0.000 1.045 81 V CA 0.847 63.270 62.300 0.205 0.000 1.058 81 V CB -0.221 31.738 31.823 0.227 0.000 0.689 81 V HN 0.361 nan 8.190 nan 0.000 0.461 82 I N 0.970 121.652 120.570 0.186 0.000 2.394 82 I HA -0.172 3.998 4.170 -0.001 0.000 0.251 82 I C 2.632 178.830 176.117 0.135 0.000 1.136 82 I CA 1.305 62.703 61.300 0.163 0.000 1.425 82 I CB -0.536 37.537 38.000 0.123 0.000 1.079 82 I HN 0.273 nan 8.210 nan 0.000 0.425 83 A N 0.397 123.275 122.820 0.097 0.000 1.969 83 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 83 A C 2.026 179.615 177.584 0.008 0.000 1.169 83 A CA 1.267 53.334 52.037 0.051 0.000 0.635 83 A CB -0.318 18.705 19.000 0.038 0.000 0.810 83 A HN 0.354 nan 8.150 nan 0.000 0.445 84 E N 0.070 120.252 120.200 -0.031 0.000 2.494 84 E HA 0.024 4.373 4.350 -0.001 0.000 0.193 84 E C -0.551 175.774 176.600 -0.459 0.000 1.074 84 E CA 0.265 56.541 56.400 -0.207 0.000 0.867 84 E CB -0.071 29.483 29.700 -0.244 0.000 0.924 84 E HN 0.663 nan 8.360 nan 0.000 0.502 85 H N 0.436 119.524 119.070 0.031 0.000 2.771 85 H HA 0.220 4.775 4.556 -0.001 0.000 0.361 85 H C -2.356 172.988 175.328 0.028 0.000 1.108 85 H CA -1.982 54.083 56.048 0.028 0.000 1.201 85 H CB 2.111 31.891 29.762 0.030 0.000 1.681 85 H HN -0.110 nan 8.280 nan 0.000 0.534 86 P HA 0.070 nan 4.420 nan 0.000 0.268 86 P C -0.031 177.319 177.300 0.083 0.000 1.541 86 P CA -0.164 62.987 63.100 0.084 0.000 1.093 86 P CB -0.068 31.668 31.700 0.061 0.000 1.551 87 I N 0.197 120.816 120.570 0.082 0.000 2.577 87 I HA 0.408 4.578 4.170 -0.001 0.000 0.305 87 I C 0.223 176.377 176.117 0.061 0.000 0.986 87 I CA -0.636 60.708 61.300 0.074 0.000 1.189 87 I CB 1.592 39.645 38.000 0.088 0.000 1.355 87 I HN 0.020 nan 8.210 nan 0.000 0.476 88 D N 3.181 123.612 120.400 0.051 0.000 2.360 88 D HA 0.328 4.968 4.640 -0.001 0.000 0.210 88 D C 0.829 177.174 176.300 0.074 0.000 1.047 88 D CA 0.628 54.648 54.000 0.034 0.000 0.854 88 D CB 1.298 42.090 40.800 -0.014 0.000 0.936 88 D HN 0.891 nan 8.370 nan 0.000 0.514 89 G N 0.453 109.340 108.800 0.146 0.000 2.355 89 G HA2 0.393 4.353 3.960 -0.001 0.000 0.296 89 G HA3 0.393 4.353 3.960 -0.001 0.000 0.296 89 G C -2.391 172.703 174.900 0.324 0.000 1.507 89 G CA -0.787 44.479 45.100 0.277 0.000 0.823 89 G HN 0.042 nan 8.290 nan 0.000 0.569 90 L N 0.041 121.376 121.223 0.185 0.000 2.408 90 L HA 0.936 5.275 4.340 -0.001 0.000 0.268 90 L C -0.346 176.412 176.870 -0.186 0.000 0.986 90 L CA -0.891 53.971 54.840 0.036 0.000 0.820 90 L CB 2.146 44.236 42.059 0.052 0.000 1.303 90 L HN 0.714 nan 8.230 nan 0.000 0.411 91 R N 4.196 124.515 120.500 -0.302 0.000 2.476 91 R HA 0.437 4.777 4.340 -0.001 0.000 0.305 91 R C -1.980 174.243 176.300 -0.129 0.000 0.965 91 R CA -0.532 55.350 56.100 -0.363 0.000 0.867 91 R CB 1.084 30.966 30.300 -0.696 0.000 1.176 91 R HN 0.689 nan 8.270 nan 0.000 0.447 92 F N 4.796 124.651 119.950 -0.158 0.000 2.420 92 F HA 0.464 4.991 4.527 -0.001 0.000 0.342 92 F C -0.898 174.863 175.800 -0.065 0.000 1.113 92 F CA -0.417 57.528 58.000 -0.091 0.000 1.059 92 F CB 1.412 40.372 39.000 -0.066 0.000 1.128 92 F HN 0.129 nan 8.300 nan 0.000 0.475 93 V N 5.471 125.279 119.914 -0.177 0.000 2.531 93 V HA 0.697 4.817 4.120 -0.001 0.000 0.301 93 V C -0.528 175.559 176.094 -0.011 0.000 1.034 93 V CA -0.798 61.484 62.300 -0.029 0.000 0.865 93 V CB 1.460 33.234 31.823 -0.081 0.000 0.995 93 V HN 0.919 nan 8.190 nan 0.000 0.424 94 A N 3.617 126.544 122.820 0.179 0.000 2.288 94 A HA 0.832 5.151 4.320 -0.001 0.000 0.320 94 A C 0.436 178.104 177.584 0.140 0.000 1.217 94 A CA -0.034 52.145 52.037 0.237 0.000 0.840 94 A CB 1.141 20.396 19.000 0.424 0.000 1.179 94 A HN 0.906 nan 8.150 nan 0.000 0.504 95 T N -0.560 114.053 114.554 0.098 0.000 3.030 95 T HA 0.328 4.677 4.350 -0.001 0.000 0.274 95 T C 1.694 176.430 174.700 0.059 0.000 1.187 95 T CA 0.635 62.769 62.100 0.057 0.000 0.949 95 T CB -0.386 68.493 68.868 0.018 0.000 2.268 95 T HN 0.821 nan 8.240 nan 0.000 0.554 96 S N 1.002 116.718 115.700 0.027 0.000 2.412 96 S HA -0.302 4.168 4.470 -0.001 0.000 0.246 96 S C 2.334 176.943 174.600 0.014 0.000 1.073 96 S CA 2.778 60.986 58.200 0.013 0.000 1.186 96 S CB -1.488 61.711 63.200 -0.003 0.000 1.084 96 S HN 0.980 nan 8.310 nan 0.000 0.434 97 A N 0.040 122.877 122.820 0.028 0.000 1.892 97 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 97 A C 2.442 180.023 177.584 -0.004 0.000 1.188 97 A CA 2.655 54.705 52.037 0.021 0.000 0.631 97 A CB -1.649 17.403 19.000 0.087 0.000 0.822 97 A HN 0.683 nan 8.150 nan 0.000 0.447 98 T N -0.473 114.163 114.554 0.137 0.000 2.904 98 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 98 T C 1.881 176.620 174.700 0.065 0.000 1.059 98 T CA 1.227 63.458 62.100 0.219 0.000 1.137 98 T CB -0.215 68.878 68.868 0.375 0.000 0.879 98 T HN 0.516 nan 8.240 nan 0.000 0.467 99 R N 1.200 121.726 120.500 0.043 0.000 2.237 99 R HA -0.009 4.330 4.340 -0.001 0.000 0.219 99 R C 1.104 177.388 176.300 -0.026 0.000 1.080 99 R CA 0.958 57.068 56.100 0.017 0.000 0.995 99 R CB -0.050 30.261 30.300 0.018 0.000 0.875 99 R HN 0.443 nan 8.270 nan 0.000 0.462 100 D N -0.080 120.278 120.400 -0.070 0.000 2.407 100 D HA 0.095 4.734 4.640 -0.001 0.000 0.208 100 D C -0.015 176.199 176.300 -0.144 0.000 1.083 100 D CA 0.145 54.103 54.000 -0.070 0.000 0.844 100 D CB 0.662 41.443 40.800 -0.031 0.000 0.967 100 D HN 0.072 nan 8.370 nan 0.000 0.506 101 A N 1.100 123.732 122.820 -0.314 0.000 2.276 101 A HA 0.236 4.555 4.320 -0.001 0.000 0.300 101 A C 1.027 178.477 177.584 -0.223 0.000 1.235 101 A CA -0.408 51.341 52.037 -0.479 0.000 0.867 101 A CB 0.854 19.013 19.000 -1.402 0.000 1.137 101 A HN -0.100 nan 8.150 nan 0.000 0.527 102 E N 1.910 122.037 120.200 -0.122 0.000 2.150 102 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 102 E C 0.872 177.484 176.600 0.020 0.000 0.985 102 E CA 1.222 57.601 56.400 -0.036 0.000 0.814 102 E CB -0.010 29.677 29.700 -0.020 0.000 0.752 102 E HN 0.874 nan 8.360 nan 0.000 0.466 103 N N 1.800 120.526 118.700 0.043 0.000 2.362 103 N HA -0.077 4.663 4.740 -0.001 0.000 0.211 103 N C 1.187 176.874 175.510 0.295 0.000 1.170 103 N CA 0.081 53.222 53.050 0.153 0.000 0.828 103 N CB -0.192 38.403 38.487 0.179 0.000 1.034 103 N HN 0.247 nan 8.380 nan 0.000 0.475 104 R N 0.543 121.204 120.500 0.268 0.000 2.200 104 R HA -0.071 4.269 4.340 -0.001 0.000 0.234 104 R C 0.802 177.311 176.300 0.349 0.000 1.127 104 R CA 0.859 57.233 56.100 0.457 0.000 0.989 104 R CB -0.235 30.252 30.300 0.312 0.000 0.869 104 R HN 0.092 nan 8.270 nan 0.000 0.459 105 E N 1.731 122.059 120.200 0.213 0.000 2.049 105 E HA -0.267 4.082 4.350 -0.001 0.000 0.198 105 E C 1.800 178.483 176.600 0.139 0.000 1.007 105 E CA 1.635 58.119 56.400 0.140 0.000 0.809 105 E CB -0.371 29.387 29.700 0.096 0.000 0.749 105 E HN 0.629 nan 8.360 nan 0.000 0.450 106 E N 0.209 120.512 120.200 0.172 0.000 2.038 106 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 106 E C 2.079 178.790 176.600 0.185 0.000 1.000 106 E CA 0.947 57.441 56.400 0.155 0.000 0.803 106 E CB -0.266 29.541 29.700 0.178 0.000 0.750 106 E HN 0.157 nan 8.360 nan 0.000 0.448 107 F N 2.158 122.166 119.950 0.097 0.000 2.091 107 F HA -0.218 4.308 4.527 -0.001 0.000 0.299 107 F C 1.994 177.805 175.800 0.019 0.000 1.103 107 F CA 2.133 60.164 58.000 0.052 0.000 1.228 107 F CB -0.333 38.623 39.000 -0.075 0.000 0.984 107 F HN 0.089 nan 8.300 nan 0.000 0.477 108 E N -0.308 119.848 120.200 -0.073 0.000 2.077 108 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 108 E C 1.794 178.271 176.600 -0.206 0.000 0.989 108 E CA 1.531 57.798 56.400 -0.221 0.000 0.800 108 E CB -0.354 29.318 29.700 -0.046 0.000 0.746 108 E HN 0.474 nan 8.360 nan 0.000 0.452 109 D N 0.382 120.720 120.400 -0.103 0.000 2.144 109 D HA -0.165 4.474 4.640 -0.001 0.000 0.199 109 D C 1.854 178.063 176.300 -0.152 0.000 0.984 109 D CA 1.104 55.044 54.000 -0.100 0.000 0.834 109 D CB 0.018 40.790 40.800 -0.046 0.000 0.955 109 D HN 0.090 nan 8.370 nan 0.000 0.465 110 E N 0.312 120.401 120.200 -0.185 0.000 2.016 110 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 110 E C 1.912 178.326 176.600 -0.311 0.000 0.985 110 E CA 0.706 56.944 56.400 -0.271 0.000 0.802 110 E CB -0.155 29.317 29.700 -0.381 0.000 0.762 110 E HN 0.056 nan 8.360 nan 0.000 0.448 111 I N 1.575 121.914 120.570 -0.385 0.000 2.264 111 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 111 I C 2.399 178.306 176.117 -0.351 0.000 1.111 111 I CA 1.635 62.672 61.300 -0.437 0.000 1.382 111 I CB -1.258 36.245 38.000 -0.828 0.000 1.060 111 I HN 0.411 nan 8.210 nan 0.000 0.418 112 E N 0.992 121.007 120.200 -0.308 0.000 2.204 112 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 112 E C 2.382 178.892 176.600 -0.151 0.000 0.989 112 E CA 0.837 57.111 56.400 -0.209 0.000 0.824 112 E CB 0.051 29.653 29.700 -0.164 0.000 0.756 112 E HN 0.353 nan 8.360 nan 0.000 0.477 113 R N -0.052 120.352 120.500 -0.160 0.000 2.161 113 R HA -0.005 4.334 4.340 -0.001 0.000 0.213 113 R C 2.023 178.254 176.300 -0.116 0.000 1.055 113 R CA 0.466 56.490 56.100 -0.126 0.000 0.996 113 R CB 0.189 30.408 30.300 -0.135 0.000 0.901 113 R HN 0.209 nan 8.270 nan 0.000 0.456 114 I N 0.473 120.959 120.570 -0.141 0.000 2.296 114 I HA -0.161 4.008 4.170 -0.001 0.000 0.242 114 I C 1.997 178.083 176.117 -0.051 0.000 1.087 114 I CA 1.263 62.504 61.300 -0.099 0.000 1.393 114 I CB -0.752 37.188 38.000 -0.102 0.000 1.093 114 I HN 0.195 nan 8.210 nan 0.000 0.421 115 L N 0.004 121.189 121.223 -0.064 0.000 2.477 115 L HA 0.247 4.587 4.340 -0.001 0.000 0.220 115 L C 1.611 178.471 176.870 -0.017 0.000 1.106 115 L CA 0.745 55.579 54.840 -0.010 0.000 0.851 115 L CB -0.028 42.041 42.059 0.017 0.000 0.994 115 L HN 0.507 nan 8.230 nan 0.000 0.462 116 G N 0.038 108.806 108.800 -0.053 0.000 2.195 116 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.246 116 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.246 116 G C 0.094 174.968 174.900 -0.043 0.000 0.984 116 G CA 0.008 45.085 45.100 -0.039 0.000 0.633 116 G HN 0.095 nan 8.290 nan 0.000 0.525 117 V N 0.663 120.537 119.914 -0.065 0.000 2.638 117 V HA 0.605 4.725 4.120 -0.001 0.000 0.306 117 V C 0.500 176.514 176.094 -0.134 0.000 1.052 117 V CA -0.992 61.270 62.300 -0.063 0.000 0.885 117 V CB 1.842 33.654 31.823 -0.019 0.000 0.999 117 V HN 0.475 nan 8.190 nan 0.000 0.424 118 R N 6.181 126.611 120.500 -0.116 0.000 2.347 118 R HA 0.308 4.647 4.340 -0.001 0.000 0.304 118 R C -2.234 173.982 176.300 -0.139 0.000 1.072 118 R CA -1.375 54.629 56.100 -0.159 0.000 0.980 118 R CB 0.943 31.184 30.300 -0.098 0.000 0.986 118 R HN 0.501 nan 8.270 nan 0.000 0.448 119 P HA -0.098 nan 4.420 nan 0.000 0.261 119 P C -1.127 176.232 177.300 0.100 0.000 1.183 119 P CA 0.481 63.547 63.100 -0.057 0.000 0.761 119 P CB 0.602 32.138 31.700 -0.273 0.000 0.785 120 E N 2.964 123.268 120.200 0.174 0.000 2.001 120 E HA 0.217 4.566 4.350 -0.001 0.000 0.279 120 E C -0.532 176.143 176.600 0.124 0.000 1.045 120 E CA -0.728 55.735 56.400 0.105 0.000 0.833 120 E CB 0.449 30.185 29.700 0.059 0.000 1.077 120 E HN 0.181 nan 8.360 nan 0.000 0.397 121 V N 7.666 127.651 119.914 0.118 0.000 2.381 121 V HA 0.071 4.190 4.120 -0.001 0.000 0.257 121 V C 0.587 176.724 176.094 0.072 0.000 1.057 121 V CA -0.043 62.327 62.300 0.117 0.000 1.013 121 V CB -0.823 31.073 31.823 0.121 0.000 1.069 121 V HN 0.537 nan 8.190 nan 0.000 0.484 122 I N 5.083 125.688 120.570 0.058 0.000 2.532 122 I HA 0.604 4.773 4.170 -0.001 0.000 0.292 122 I C -1.794 174.336 176.117 0.022 0.000 1.014 122 I CA -2.170 59.150 61.300 0.034 0.000 1.340 122 I CB 1.280 39.294 38.000 0.023 0.000 1.422 122 I HN 0.328 nan 8.210 nan 0.000 0.528 123 P HA 0.085 nan 4.420 nan 0.000 0.274 123 P C 0.779 178.068 177.300 -0.018 0.000 1.260 123 P CA -0.092 63.006 63.100 -0.004 0.000 0.793 123 P CB 0.569 32.266 31.700 -0.006 0.000 1.048 124 G N 0.208 108.980 108.800 -0.046 0.000 2.459 124 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 124 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 124 G C 1.543 176.409 174.900 -0.056 0.000 1.183 124 G CA 1.851 46.909 45.100 -0.070 0.000 0.776 124 G HN 0.661 nan 8.290 nan 0.000 0.552 125 T N -0.478 114.042 114.554 -0.055 0.000 2.720 125 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 125 T C 2.065 176.764 174.700 -0.002 0.000 1.037 125 T CA 1.874 63.958 62.100 -0.026 0.000 1.144 125 T CB -0.366 68.493 68.868 -0.017 0.000 0.864 125 T HN 0.524 nan 8.240 nan 0.000 0.444 126 E N 1.302 121.502 120.200 0.001 0.000 2.077 126 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 126 E C 2.327 178.938 176.600 0.019 0.000 0.989 126 E CA 1.387 57.795 56.400 0.013 0.000 0.800 126 E CB -0.268 29.440 29.700 0.012 0.000 0.746 126 E HN 0.770 nan 8.360 nan 0.000 0.452 127 E N -0.129 120.077 120.200 0.011 0.000 2.077 127 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 127 E C 1.949 178.569 176.600 0.032 0.000 0.989 127 E CA 1.069 57.477 56.400 0.013 0.000 0.800 127 E CB -0.178 29.523 29.700 0.001 0.000 0.746 127 E HN 0.384 nan 8.360 nan 0.000 0.452 128 A N 1.478 124.320 122.820 0.036 0.000 1.877 128 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 128 A C 1.821 179.470 177.584 0.109 0.000 1.186 128 A CA 1.899 53.979 52.037 0.070 0.000 0.620 128 A CB -0.560 18.474 19.000 0.057 0.000 0.822 128 A HN 0.287 nan 8.150 nan 0.000 0.443 129 D N 0.257 120.703 120.400 0.076 0.000 2.104 129 D HA -0.139 4.500 4.640 -0.001 0.000 0.194 129 D C 1.961 178.344 176.300 0.140 0.000 0.994 129 D CA 1.253 55.310 54.000 0.095 0.000 0.830 129 D CB -0.479 40.349 40.800 0.046 0.000 0.959 129 D HN 0.466 nan 8.370 nan 0.000 0.452 130 L N 0.682 121.959 121.223 0.091 0.000 2.046 130 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 130 L C 2.578 179.498 176.870 0.083 0.000 1.077 130 L CA 0.848 55.734 54.840 0.075 0.000 0.747 130 L CB -0.375 41.707 42.059 0.038 0.000 0.896 130 L HN -0.071 nan 8.230 nan 0.000 0.432 131 S N -0.330 115.422 115.700 0.088 0.000 2.368 131 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 131 S C 1.831 176.491 174.600 0.100 0.000 1.030 131 S CA 1.412 59.657 58.200 0.074 0.000 0.999 131 S CB -0.408 62.836 63.200 0.073 0.000 0.844 131 S HN 0.330 nan 8.310 nan 0.000 0.459 132 F N 1.978 121.950 119.950 0.036 0.000 2.126 132 F HA -0.067 4.459 4.527 -0.002 0.000 0.299 132 F C 2.002 177.829 175.800 0.046 0.000 1.096 132 F CA 1.112 59.144 58.000 0.053 0.000 1.255 132 F CB -0.271 38.766 39.000 0.061 0.000 0.997 132 F HN 0.124 nan 8.300 nan 0.000 0.479 133 L N -0.472 120.868 121.223 0.196 0.000 2.046 133 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 133 L C 2.463 179.326 176.870 -0.010 0.000 1.077 133 L CA 1.813 56.715 54.840 0.103 0.000 0.747 133 L CB -1.235 40.888 42.059 0.107 0.000 0.896 133 L HN 0.354 nan 8.230 nan 0.000 0.432 134 G N -1.149 107.645 108.800 -0.009 0.000 2.394 134 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.214 134 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.214 134 G C 1.592 176.459 174.900 -0.056 0.000 1.176 134 G CA 0.588 45.676 45.100 -0.020 0.000 0.786 134 G HN 0.522 nan 8.290 nan 0.000 0.533 135 A N -0.701 122.066 122.820 -0.088 0.000 2.125 135 A HA 0.132 4.451 4.320 -0.001 0.000 0.219 135 A C 2.121 179.568 177.584 -0.228 0.000 1.156 135 A CA 2.165 54.126 52.037 -0.126 0.000 0.671 135 A CB -0.287 18.630 19.000 -0.139 0.000 0.794 135 A HN 0.339 nan 8.150 nan 0.000 0.459 136 T N -1.937 112.447 114.554 -0.285 0.000 3.145 136 T HA 0.231 4.580 4.350 -0.001 0.000 0.281 136 T C 1.260 175.865 174.700 -0.158 0.000 1.003 136 T CA 0.841 62.770 62.100 -0.285 0.000 0.901 136 T CB -0.279 68.320 68.868 -0.447 0.000 1.112 136 T HN 0.615 nan 8.240 nan 0.000 0.535 137 S N -1.076 114.540 115.700 -0.140 0.000 2.930 137 S HA 0.117 4.586 4.470 -0.001 0.000 0.253 137 S C 1.744 176.258 174.600 -0.144 0.000 1.083 137 S CA 0.421 58.560 58.200 -0.101 0.000 0.836 137 S CB -0.247 62.919 63.200 -0.057 0.000 0.814 137 S HN 0.175 nan 8.310 nan 0.000 0.467 138 V N 2.891 122.684 119.914 -0.202 0.000 2.720 138 V HA 0.087 4.206 4.120 -0.001 0.000 0.256 138 V C 0.903 176.791 176.094 -0.344 0.000 1.082 138 V CA 1.195 63.319 62.300 -0.294 0.000 1.101 138 V CB -0.957 30.603 31.823 -0.438 0.000 0.693 138 V HN 0.689 nan 8.190 nan 0.000 0.479 139 V N -1.984 117.746 119.914 -0.307 0.000 2.686 139 V HA 0.489 4.608 4.120 -0.001 0.000 0.306 139 V C -0.305 175.692 176.094 -0.162 0.000 1.065 139 V CA -1.275 60.884 62.300 -0.236 0.000 0.894 139 V CB 1.707 33.377 31.823 -0.255 0.000 1.004 139 V HN 0.213 nan 8.190 nan 0.000 0.424 140 N N 3.700 122.331 118.700 -0.115 0.000 2.411 140 N HA 0.100 4.839 4.740 -0.001 0.000 0.261 140 N C 0.343 175.791 175.510 -0.104 0.000 1.248 140 N CA 0.095 53.094 53.050 -0.084 0.000 0.885 140 N CB 0.718 39.173 38.487 -0.055 0.000 1.062 140 N HN 0.707 nan 8.380 nan 0.000 0.471 141 R N 1.921 122.356 120.500 -0.109 0.000 2.535 141 R HA 0.018 4.357 4.340 -0.001 0.000 0.323 141 R C 0.923 177.188 176.300 -0.059 0.000 0.979 141 R CA -0.209 55.776 56.100 -0.192 0.000 1.120 141 R CB -0.195 29.829 30.300 -0.460 0.000 1.306 141 R HN 0.720 nan 8.270 nan 0.000 0.540 142 D N 1.791 122.210 120.400 0.032 0.000 2.265 142 D HA -0.209 4.430 4.640 -0.001 0.000 0.208 142 D C 0.697 177.044 176.300 0.079 0.000 0.977 142 D CA 1.326 55.383 54.000 0.096 0.000 0.871 142 D CB 0.108 40.941 40.800 0.054 0.000 0.925 142 D HN 0.321 nan 8.370 nan 0.000 0.485 143 D N 0.593 121.011 120.400 0.029 0.000 2.277 143 D HA -0.083 4.557 4.640 -0.001 0.000 0.208 143 D C 1.110 177.432 176.300 0.036 0.000 0.962 143 D CA 0.033 54.045 54.000 0.020 0.000 0.865 143 D CB -0.127 40.669 40.800 -0.008 0.000 0.939 143 D HN 0.304 nan 8.370 nan 0.000 0.510 144 L N 2.030 123.282 121.223 0.047 0.000 2.350 144 L HA 0.302 4.641 4.340 -0.001 0.000 0.275 144 L C -2.072 174.943 176.870 0.241 0.000 1.099 144 L CA -2.068 52.822 54.840 0.084 0.000 0.808 144 L CB 0.903 42.943 42.059 -0.032 0.000 1.149 144 L HN -0.171 nan 8.230 nan 0.000 0.442 145 P HA 0.145 nan 4.420 nan 0.000 0.276 145 P C -0.774 176.624 177.300 0.163 0.000 1.253 145 P CA -0.231 62.947 63.100 0.130 0.000 0.766 145 P CB 1.217 32.947 31.700 0.051 0.000 0.845 146 A N 6.493 129.303 122.820 -0.017 0.000 2.271 146 A HA 0.617 4.936 4.320 -0.001 0.000 0.288 146 A C -2.262 175.219 177.584 -0.170 0.000 1.094 146 A CA -1.748 50.102 52.037 -0.312 0.000 0.828 146 A CB -0.809 17.857 19.000 -0.557 0.000 1.091 146 A HN 0.379 nan 8.150 nan 0.000 0.493 147 P HA 0.284 nan 4.420 nan 0.000 0.275 147 P C -1.306 175.975 177.300 -0.031 0.000 1.228 147 P CA 0.223 63.209 63.100 -0.191 0.000 0.786 147 P CB 0.167 31.822 31.700 -0.076 0.000 0.927 148 Y N 1.572 121.967 120.300 0.157 0.000 2.327 148 Y HA 0.410 4.959 4.550 -0.002 0.000 0.336 148 Y C 0.307 176.360 175.900 0.255 0.000 1.035 148 Y CA -1.026 57.175 58.100 0.167 0.000 1.165 148 Y CB 0.285 38.812 38.460 0.113 0.000 1.181 148 Y HN 0.187 nan 8.280 nan 0.000 0.494 149 L N 4.649 126.086 121.223 0.357 0.000 2.265 149 L HA 0.604 4.943 4.340 -0.001 0.000 0.289 149 L C -0.997 176.055 176.870 0.303 0.000 1.033 149 L CA -0.444 54.579 54.840 0.306 0.000 0.814 149 L CB 0.720 42.911 42.059 0.221 0.000 1.203 149 L HN 0.425 nan 8.230 nan 0.000 0.423 150 V N 6.171 126.289 119.914 0.340 0.000 2.407 150 V HA 0.390 4.509 4.120 -0.001 0.000 0.278 150 V C -0.236 175.993 176.094 0.226 0.000 1.037 150 V CA -0.546 61.901 62.300 0.245 0.000 0.900 150 V CB 1.600 33.556 31.823 0.223 0.000 0.983 150 V HN 0.504 nan 8.190 nan 0.000 0.459 151 V N 4.404 124.433 119.914 0.192 0.000 2.313 151 V HA 0.339 4.458 4.120 -0.001 0.000 0.278 151 V C -0.125 176.006 176.094 0.063 0.000 1.017 151 V CA -0.527 61.882 62.300 0.183 0.000 0.823 151 V CB 1.571 33.584 31.823 0.316 0.000 1.010 151 V HN 0.860 nan 8.190 nan 0.000 0.443 152 D N 5.284 125.714 120.400 0.049 0.000 2.456 152 D HA 0.224 4.863 4.640 -0.001 0.000 0.219 152 D C -0.517 175.759 176.300 -0.040 0.000 1.126 152 D CA -0.216 53.771 54.000 -0.021 0.000 0.890 152 D CB 1.414 42.216 40.800 0.003 0.000 1.025 152 D HN 0.456 nan 8.370 nan 0.000 0.511 153 L N 4.217 125.371 121.223 -0.116 0.000 2.268 153 L HA 0.493 4.832 4.340 -0.001 0.000 0.289 153 L C 0.537 177.338 176.870 -0.115 0.000 1.064 153 L CA -0.324 54.451 54.840 -0.109 0.000 0.824 153 L CB 0.680 42.631 42.059 -0.181 0.000 1.202 153 L HN 0.349 nan 8.230 nan 0.000 0.433 154 G N 1.835 110.592 108.800 -0.071 0.000 2.820 154 G HA2 0.409 4.369 3.960 -0.001 0.000 0.291 154 G HA3 0.409 4.369 3.960 -0.001 0.000 0.291 154 G C 0.737 175.605 174.900 -0.053 0.000 1.323 154 G CA -0.028 45.032 45.100 -0.067 0.000 1.055 154 G HN 0.645 nan 8.290 nan 0.000 0.520 155 G N -0.910 107.863 108.800 -0.044 0.000 2.402 155 G HA2 0.173 4.133 3.960 -0.001 0.000 0.216 155 G HA3 0.173 4.133 3.960 -0.001 0.000 0.216 155 G C 1.363 176.244 174.900 -0.032 0.000 1.162 155 G CA 1.637 46.716 45.100 -0.035 0.000 0.777 155 G HN 1.018 nan 8.290 nan 0.000 0.539 156 G N -1.285 107.498 108.800 -0.029 0.000 2.748 156 G HA2 0.408 4.367 3.960 -0.001 0.000 0.204 156 G HA3 0.408 4.367 3.960 -0.001 0.000 0.204 156 G C 0.376 175.258 174.900 -0.030 0.000 1.095 156 G CA 0.566 45.648 45.100 -0.030 0.000 0.775 156 G HN 0.359 nan 8.290 nan 0.000 0.531 157 S N -0.563 115.122 115.700 -0.025 0.000 2.570 157 S HA 0.688 5.158 4.470 -0.001 0.000 0.286 157 S C -1.075 173.518 174.600 -0.011 0.000 1.099 157 S CA -0.372 57.817 58.200 -0.020 0.000 0.913 157 S CB 2.242 65.431 63.200 -0.019 0.000 1.085 157 S HN 0.033 nan 8.310 nan 0.000 0.480 158 T N 3.098 117.658 114.554 0.010 0.000 2.890 158 T HA 0.380 4.729 4.350 -0.001 0.000 0.295 158 T C -1.048 173.696 174.700 0.074 0.000 0.993 158 T CA -0.880 61.243 62.100 0.038 0.000 0.979 158 T CB 0.957 69.858 68.868 0.056 0.000 0.967 158 T HN 0.617 nan 8.240 nan 0.000 0.441 159 E N 3.979 124.224 120.200 0.074 0.000 2.214 159 E HA 0.542 4.891 4.350 -0.001 0.000 0.274 159 E C -0.930 175.767 176.600 0.161 0.000 0.977 159 E CA -0.992 55.470 56.400 0.103 0.000 0.827 159 E CB 1.920 31.659 29.700 0.065 0.000 1.130 159 E HN 0.478 nan 8.360 nan 0.000 0.394 160 L N 1.497 122.846 121.223 0.210 0.000 2.319 160 L HA 0.447 4.786 4.340 -0.001 0.000 0.281 160 L C -0.796 176.199 176.870 0.209 0.000 1.005 160 L CA -1.134 53.848 54.840 0.236 0.000 0.828 160 L CB 1.623 43.858 42.059 0.293 0.000 1.227 160 L HN 0.267 nan 8.230 nan 0.000 0.415 161 V N 4.200 124.246 119.914 0.220 0.000 2.487 161 V HA 0.517 4.637 4.120 -0.001 0.000 0.298 161 V C -0.306 175.908 176.094 0.199 0.000 1.028 161 V CA -0.529 61.876 62.300 0.175 0.000 0.860 161 V CB 2.593 34.559 31.823 0.239 0.000 0.991 161 V HN 0.623 nan 8.190 nan 0.000 0.427 162 I N 2.833 123.418 120.570 0.026 0.000 2.474 162 I HA 0.847 5.016 4.170 -0.001 0.000 0.294 162 I C 0.671 176.690 176.117 -0.164 0.000 1.005 162 I CA -0.095 61.236 61.300 0.051 0.000 1.113 162 I CB 1.837 39.860 38.000 0.039 0.000 1.289 162 I HN 0.765 nan 8.210 nan 0.000 0.436 163 G N 4.081 112.859 108.800 -0.038 0.000 2.606 163 G HA2 0.614 4.573 3.960 -0.001 0.000 0.262 163 G HA3 0.614 4.573 3.960 -0.001 0.000 0.262 163 G C -0.170 174.679 174.900 -0.084 0.000 1.394 163 G CA -0.472 44.550 45.100 -0.130 0.000 1.044 163 G HN 0.790 nan 8.290 nan 0.000 0.553 164 G N -1.449 107.301 108.800 -0.083 0.000 2.547 164 G HA2 0.401 4.361 3.960 -0.001 0.000 0.291 164 G HA3 0.401 4.361 3.960 -0.001 0.000 0.291 164 G C 0.284 175.099 174.900 -0.142 0.000 1.211 164 G CA 0.344 45.388 45.100 -0.094 0.000 0.950 164 G HN 0.514 nan 8.290 nan 0.000 0.504 165 D N -2.228 118.098 120.400 -0.123 0.000 2.340 165 D HA 0.215 4.854 4.640 -0.001 0.000 0.220 165 D C 1.630 177.853 176.300 -0.127 0.000 1.039 165 D CA 0.701 54.615 54.000 -0.144 0.000 0.866 165 D CB 0.093 40.827 40.800 -0.110 0.000 0.913 165 D HN 1.011 nan 8.370 nan 0.000 0.523 166 G N -0.891 107.849 108.800 -0.099 0.000 2.176 166 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.253 166 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.253 166 G C 0.854 175.727 174.900 -0.045 0.000 0.979 166 G CA 0.416 45.477 45.100 -0.066 0.000 0.641 166 G HN 0.359 nan 8.290 nan 0.000 0.530 167 V N 0.541 120.426 119.914 -0.048 0.000 2.948 167 V HA 0.156 4.275 4.120 -0.001 0.000 0.234 167 V C 2.475 178.550 176.094 -0.031 0.000 1.205 167 V CA 2.239 64.517 62.300 -0.036 0.000 1.234 167 V CB 0.327 32.127 31.823 -0.038 0.000 1.020 167 V HN 0.813 nan 8.190 nan 0.000 0.491 168 S N -0.037 115.641 115.700 -0.036 0.000 2.517 168 S HA 0.634 5.103 4.470 -0.001 0.000 0.214 168 S C 0.520 175.101 174.600 -0.031 0.000 0.991 168 S CA 0.452 58.634 58.200 -0.030 0.000 0.906 168 S CB 0.471 63.653 63.200 -0.031 0.000 0.789 168 S HN 0.790 nan 8.310 nan 0.000 0.513 169 A N 1.077 123.875 122.820 -0.037 0.000 2.604 169 A HA 0.755 5.075 4.320 -0.001 0.000 0.295 169 A C -3.381 174.182 177.584 -0.036 0.000 1.067 169 A CA -1.685 50.331 52.037 -0.035 0.000 0.683 169 A CB 0.498 19.472 19.000 -0.043 0.000 1.281 169 A HN 0.108 nan 8.150 nan 0.000 0.407 170 P HA 0.163 nan 4.420 nan 0.000 0.269 170 P C 1.222 178.517 177.300 -0.009 0.000 1.209 170 P CA 0.535 63.632 63.100 -0.006 0.000 0.776 170 P CB 0.678 32.388 31.700 0.016 0.000 0.876 171 T N -2.021 112.524 114.554 -0.014 0.000 2.833 171 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 171 T C 1.351 176.147 174.700 0.161 0.000 1.054 171 T CA 1.929 63.992 62.100 -0.061 0.000 1.135 171 T CB -1.440 67.354 68.868 -0.123 0.000 0.869 171 T HN 0.495 nan 8.240 nan 0.000 0.466 172 T N -1.111 113.565 114.554 0.204 0.000 3.169 172 T HA 0.159 4.508 4.350 -0.001 0.000 0.250 172 T C 0.561 175.418 174.700 0.261 0.000 1.111 172 T CA -0.390 61.917 62.100 0.346 0.000 1.010 172 T CB -0.236 68.758 68.868 0.210 0.000 0.984 172 T HN 0.607 nan 8.240 nan 0.000 0.537 173 Q N 1.674 121.527 119.800 0.088 0.000 2.325 173 Q HA 0.453 4.792 4.340 -0.001 0.000 0.262 173 Q C -0.970 174.919 176.000 -0.185 0.000 0.968 173 Q CA -0.688 55.098 55.803 -0.028 0.000 0.877 173 Q CB 1.546 30.270 28.738 -0.023 0.000 1.253 173 Q HN 0.187 nan 8.270 nan 0.000 0.448 174 V N 4.734 124.469 119.914 -0.299 0.000 2.599 174 V HA -0.072 4.047 4.120 -0.001 0.000 0.300 174 V C 0.742 176.704 176.094 -0.221 0.000 1.034 174 V CA 0.454 62.501 62.300 -0.422 0.000 1.115 174 V CB 1.120 32.728 31.823 -0.359 0.000 0.934 174 V HN 0.888 nan 8.190 nan 0.000 0.485 175 Q N 2.925 122.604 119.800 -0.202 0.000 2.316 175 Q HA 0.312 4.651 4.340 -0.001 0.000 0.235 175 Q C 0.710 176.663 176.000 -0.078 0.000 0.863 175 Q CA 0.690 56.426 55.803 -0.112 0.000 0.939 175 Q CB 1.810 30.491 28.738 -0.094 0.000 1.108 175 Q HN 0.917 nan 8.270 nan 0.000 0.522 176 G N 0.040 108.787 108.800 -0.088 0.000 2.702 176 G HA2 0.644 4.603 3.960 -0.001 0.000 0.296 176 G HA3 0.644 4.603 3.960 -0.001 0.000 0.296 176 G C -1.833 173.065 174.900 -0.003 0.000 1.463 176 G CA 0.056 45.140 45.100 -0.026 0.000 0.890 176 G HN 0.149 nan 8.290 nan 0.000 0.534 177 A N 0.261 123.120 122.820 0.065 0.000 2.577 177 A HA 0.833 5.152 4.320 -0.001 0.000 0.297 177 A C -2.133 175.580 177.584 0.216 0.000 1.060 177 A CA -0.598 51.505 52.037 0.109 0.000 0.697 177 A CB 1.501 20.526 19.000 0.043 0.000 1.281 177 A HN 1.923 nan 8.150 nan 0.000 0.402 178 F N 1.282 121.273 119.950 0.069 0.000 2.588 178 F HA 0.690 5.216 4.527 -0.001 0.000 0.314 178 F C 0.000 175.852 175.800 0.086 0.000 1.134 178 F CA 0.019 58.065 58.000 0.077 0.000 0.961 178 F CB 2.117 41.176 39.000 0.099 0.000 1.239 178 F HN 0.725 nan 8.300 nan 0.000 0.448 182 I N -2.553 117.917 120.570 -0.167 0.000 3.095 182 I HA 1.012 5.181 4.170 -0.001 0.000 0.310 182 I C -0.024 176.046 176.117 -0.078 0.000 1.196 182 I CA -0.766 60.421 61.300 -0.188 0.000 0.985 182 I CB 1.755 39.602 38.000 -0.256 0.000 1.250 182 I HN 0.137 nan 8.210 nan 0.000 0.446 183 G N 1.843 110.610 108.800 -0.055 0.000 2.441 183 G HA2 0.391 4.351 3.960 -0.001 0.000 0.294 183 G HA3 0.391 4.351 3.960 -0.001 0.000 0.294 183 G C 0.135 175.021 174.900 -0.023 0.000 1.393 183 G CA 0.163 45.242 45.100 -0.034 0.000 0.796 183 G HN 1.028 nan 8.290 nan 0.000 0.494 184 S N -0.955 114.729 115.700 -0.027 0.000 2.351 184 S HA -0.160 4.309 4.470 -0.001 0.000 0.220 184 S C 2.268 176.862 174.600 -0.011 0.000 1.035 184 S CA 2.250 60.439 58.200 -0.018 0.000 1.031 184 S CB -0.741 62.440 63.200 -0.032 0.000 0.928 184 S HN 0.833 nan 8.310 nan 0.000 0.433 185 V N 2.633 122.536 119.914 -0.018 0.000 2.237 185 V HA -0.104 4.016 4.120 -0.001 0.000 0.245 185 V C 2.135 178.215 176.094 -0.023 0.000 1.046 185 V CA 1.846 64.136 62.300 -0.018 0.000 1.007 185 V CB -1.054 30.756 31.823 -0.022 0.000 0.638 185 V HN 0.520 nan 8.190 nan 0.000 0.445 189 E N 1.762 121.946 120.200 -0.026 0.000 2.060 189 E HA 0.010 4.359 4.350 -0.001 0.000 0.189 189 E C 2.079 178.620 176.600 -0.099 0.000 0.974 189 E CA 0.677 57.044 56.400 -0.055 0.000 0.808 189 E CB 0.058 29.716 29.700 -0.070 0.000 0.768 189 E HN 0.413 nan 8.360 nan 0.000 0.453 190 R N -0.138 120.259 120.500 -0.172 0.000 2.313 190 R HA 0.070 4.409 4.340 -0.001 0.000 0.199 190 R C 0.762 176.717 176.300 -0.575 0.000 0.958 190 R CA 0.751 56.638 56.100 -0.356 0.000 1.047 190 R CB 0.167 30.206 30.300 -0.435 0.000 0.955 190 R HN 0.264 nan 8.270 nan 0.000 0.481 191 H N 0.296 119.361 119.070 -0.009 0.000 1.719 191 H HA 0.206 4.761 4.556 -0.001 0.000 0.154 191 H C 0.543 175.870 175.328 -0.001 0.000 1.014 191 H CA -0.130 55.916 56.048 -0.003 0.000 1.028 191 H CB 0.291 30.052 29.762 -0.002 0.000 0.866 191 H HN -0.029 nan 8.280 nan 0.000 0.314 192 L N 3.996 125.301 121.223 0.136 0.000 2.437 192 L HA 0.138 4.477 4.340 -0.001 0.000 0.243 192 L C 1.396 178.292 176.870 0.044 0.000 1.346 192 L CA 0.097 54.983 54.840 0.076 0.000 1.233 192 L CB -0.243 41.856 42.059 0.066 0.000 1.436 192 L HN 0.319 nan 8.230 nan 0.000 0.416 193 T N -3.315 111.260 114.554 0.035 0.000 2.978 193 T HA 0.003 4.352 4.350 -0.001 0.000 0.262 193 T C 0.950 175.661 174.700 0.017 0.000 1.063 193 T CA 0.115 62.225 62.100 0.017 0.000 1.140 193 T CB -0.178 68.694 68.868 0.007 0.000 0.886 193 T HN 0.349 nan 8.240 nan 0.000 0.470 194 N N 2.370 121.082 118.700 0.021 0.000 2.503 194 N HA 0.447 5.187 4.740 -0.001 0.000 0.267 194 N C -1.094 174.429 175.510 0.021 0.000 1.214 194 N CA -0.357 52.704 53.050 0.018 0.000 0.959 194 N CB 0.830 39.327 38.487 0.017 0.000 1.142 194 N HN 0.327 nan 8.380 nan 0.000 0.455 195 D N 0.777 121.187 120.400 0.018 0.000 2.454 195 D HA 0.298 4.937 4.640 -0.001 0.000 0.247 195 D C -2.422 173.888 176.300 0.017 0.000 1.129 195 D CA -1.645 52.367 54.000 0.021 0.000 0.877 195 D CB 0.597 41.409 40.800 0.021 0.000 1.082 195 D HN 0.296 nan 8.370 nan 0.000 0.537 196 P HA 0.367 nan 4.420 nan 0.000 0.276 196 P C -2.675 174.638 177.300 0.021 0.000 1.244 196 P CA -1.361 61.752 63.100 0.021 0.000 0.801 196 P CB 0.544 32.253 31.700 0.016 0.000 1.006 197 P HA 0.028 nan 4.420 nan 0.000 0.272 197 P C 0.213 177.524 177.300 0.019 0.000 1.223 197 P CA 0.119 63.235 63.100 0.026 0.000 0.784 197 P CB 0.330 32.050 31.700 0.034 0.000 0.923 198 T N -1.376 113.189 114.554 0.018 0.000 2.788 198 T HA 0.081 4.430 4.350 -0.001 0.000 0.280 198 T C 1.296 176.001 174.700 0.007 0.000 0.984 198 T CA -0.072 62.035 62.100 0.011 0.000 0.972 198 T CB 0.577 69.452 68.868 0.011 0.000 1.039 198 T HN 0.269 nan 8.240 nan 0.000 0.530 199 Q N 0.128 119.929 119.800 0.002 0.000 2.167 199 Q HA -0.013 4.326 4.340 -0.001 0.000 0.202 199 Q C 2.223 178.218 176.000 -0.009 0.000 0.970 199 Q CA 2.085 57.885 55.803 -0.005 0.000 0.855 199 Q CB -1.152 27.582 28.738 -0.007 0.000 0.911 199 Q HN 0.887 nan 8.270 nan 0.000 0.438 200 T N 0.540 115.093 114.554 -0.003 0.000 2.708 200 T HA -0.166 4.184 4.350 -0.001 0.000 0.266 200 T C 1.605 176.301 174.700 -0.005 0.000 1.037 200 T CA 1.554 63.652 62.100 -0.004 0.000 1.146 200 T CB -0.163 68.708 68.868 0.006 0.000 0.865 200 T HN 0.429 nan 8.240 nan 0.000 0.435 201 Q N 0.346 120.152 119.800 0.011 0.000 2.061 201 Q HA -0.041 4.298 4.340 -0.001 0.000 0.204 201 Q C 2.404 178.390 176.000 -0.023 0.000 0.984 201 Q CA 1.349 57.168 55.803 0.026 0.000 0.846 201 Q CB -0.443 28.326 28.738 0.052 0.000 0.902 201 Q HN 0.509 nan 8.270 nan 0.000 0.421 202 I N 1.090 121.648 120.570 -0.020 0.000 2.264 202 I HA -0.282 3.888 4.170 -0.001 0.000 0.248 202 I C 1.625 177.696 176.117 -0.077 0.000 1.111 202 I CA 0.998 62.274 61.300 -0.039 0.000 1.382 202 I CB -0.301 37.688 38.000 -0.018 0.000 1.060 202 I HN 0.160 nan 8.210 nan 0.000 0.418 203 D N 0.822 121.182 120.400 -0.066 0.000 2.117 203 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 203 D C 2.138 178.368 176.300 -0.117 0.000 0.987 203 D CA 1.240 55.196 54.000 -0.073 0.000 0.829 203 D CB -0.154 40.618 40.800 -0.047 0.000 0.961 203 D HN 0.420 nan 8.370 nan 0.000 0.460 204 E N 0.484 120.591 120.200 -0.154 0.000 2.072 204 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 204 E C 2.110 178.378 176.600 -0.553 0.000 0.985 204 E CA 0.919 57.163 56.400 -0.259 0.000 0.801 204 E CB -0.045 29.554 29.700 -0.169 0.000 0.750 204 E HN 0.182 nan 8.360 nan 0.000 0.452 205 A N 1.015 123.471 122.820 -0.607 0.000 1.902 205 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 205 A C 2.498 179.942 177.584 -0.234 0.000 1.181 205 A CA 1.184 52.906 52.037 -0.525 0.000 0.623 205 A CB -0.647 18.227 19.000 -0.209 0.000 0.818 205 A HN 0.118 nan 8.150 nan 0.000 0.443 206 V N -0.271 119.546 119.914 -0.162 0.000 2.358 206 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 206 V C 3.041 179.086 176.094 -0.082 0.000 1.047 206 V CA 1.895 64.138 62.300 -0.095 0.000 1.035 206 V CB -1.149 30.627 31.823 -0.078 0.000 0.658 206 V HN 0.618 nan 8.190 nan 0.000 0.452 207 A N -0.133 122.630 122.820 -0.095 0.000 1.898 207 A HA -0.269 4.050 4.320 -0.001 0.000 0.216 207 A C 2.073 179.643 177.584 -0.024 0.000 1.181 207 A CA 2.018 54.021 52.037 -0.058 0.000 0.620 207 A CB -0.647 18.321 19.000 -0.054 0.000 0.819 207 A HN 0.560 nan 8.150 nan 0.000 0.442 208 D N -0.194 120.183 120.400 -0.039 0.000 2.087 208 D HA -0.132 4.507 4.640 -0.001 0.000 0.192 208 D C 1.946 178.323 176.300 0.129 0.000 0.993 208 D CA 1.775 55.820 54.000 0.075 0.000 0.828 208 D CB -0.305 40.551 40.800 0.093 0.000 0.968 208 D HN 0.131 nan 8.370 nan 0.000 0.448 209 V N 1.017 120.951 119.914 0.034 0.000 2.295 209 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 209 V C 2.163 178.279 176.094 0.035 0.000 1.049 209 V CA 1.991 64.308 62.300 0.029 0.000 1.024 209 V CB -0.536 31.281 31.823 -0.010 0.000 0.648 209 V HN 0.247 nan 8.190 nan 0.000 0.447 210 D N -0.517 119.877 120.400 -0.010 0.000 2.182 210 D HA -0.194 4.445 4.640 -0.001 0.000 0.201 210 D C 2.249 178.517 176.300 -0.054 0.000 0.986 210 D CA 1.239 55.207 54.000 -0.053 0.000 0.847 210 D CB -0.066 40.699 40.800 -0.057 0.000 0.942 210 D HN 0.484 nan 8.370 nan 0.000 0.467 211 E N 0.395 120.597 120.200 0.004 0.000 2.106 211 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 211 E C 1.662 178.234 176.600 -0.046 0.000 0.984 211 E CA 0.957 57.344 56.400 -0.022 0.000 0.806 211 E CB -0.054 29.646 29.700 0.001 0.000 0.750 211 E HN 0.418 nan 8.360 nan 0.000 0.458 212 H N 0.020 119.070 119.070 -0.033 0.000 2.462 212 H HA 0.077 4.633 4.556 -0.001 0.000 0.292 212 H C 2.034 177.326 175.328 -0.059 0.000 1.049 212 H CA 1.231 57.282 56.048 0.006 0.000 1.334 212 H CB 0.081 29.877 29.762 0.058 0.000 1.404 212 H HN 0.175 nan 8.280 nan 0.000 0.544 213 I N 0.075 120.614 120.570 -0.052 0.000 2.353 213 I HA -0.204 3.966 4.170 -0.001 0.000 0.248 213 I C 1.597 177.410 176.117 -0.506 0.000 1.119 213 I CA 0.892 61.996 61.300 -0.326 0.000 1.417 213 I CB -0.038 37.705 38.000 -0.428 0.000 1.078 213 I HN 0.217 nan 8.210 nan 0.000 0.421 214 D N 0.894 121.104 120.400 -0.317 0.000 2.092 214 D HA -0.253 4.386 4.640 -0.001 0.000 0.193 214 D C 1.985 178.174 176.300 -0.186 0.000 0.994 214 D CA 1.369 55.229 54.000 -0.233 0.000 0.828 214 D CB -0.309 40.407 40.800 -0.139 0.000 0.963 214 D HN 0.378 nan 8.370 nan 0.000 0.450 215 E N 0.313 120.390 120.200 -0.205 0.000 2.077 215 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 215 E C 1.980 178.258 176.600 -0.536 0.000 0.989 215 E CA 1.003 57.236 56.400 -0.278 0.000 0.800 215 E CB -0.000 29.567 29.700 -0.221 0.000 0.746 215 E HN 0.185 nan 8.360 nan 0.000 0.452 216 A N 0.491 123.003 122.820 -0.513 0.000 1.933 216 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 216 A C 1.712 179.258 177.584 -0.063 0.000 1.175 216 A CA 1.006 52.702 52.037 -0.569 0.000 0.628 216 A CB -0.624 18.398 19.000 0.037 0.000 0.814 216 A HN 0.326 nan 8.150 nan 0.000 0.444 217 F N -0.010 119.819 119.950 -0.203 0.000 2.699 217 F HA 0.080 4.607 4.527 -0.001 0.000 0.298 217 F C 2.277 178.000 175.800 -0.128 0.000 1.154 217 F CA 0.198 58.129 58.000 -0.115 0.000 1.457 217 F CB -0.506 38.457 39.000 -0.062 0.000 1.106 217 F HN 0.228 nan 8.300 nan 0.000 0.585 218 R N -0.805 119.685 120.500 -0.018 0.000 2.161 218 R HA -0.041 4.298 4.340 -0.001 0.000 0.213 218 R C 2.208 178.469 176.300 -0.065 0.000 1.055 218 R CA 1.663 57.730 56.100 -0.054 0.000 0.996 218 R CB -0.274 29.970 30.300 -0.094 0.000 0.901 218 R HN 0.330 nan 8.270 nan 0.000 0.456 219 T N -2.904 111.584 114.554 -0.111 0.000 3.018 219 T HA 0.122 4.471 4.350 -0.001 0.000 0.246 219 T C 0.564 175.271 174.700 0.012 0.000 1.026 219 T CA -0.097 61.984 62.100 -0.031 0.000 1.081 219 T CB 0.437 69.324 68.868 0.032 0.000 0.970 219 T HN -0.058 nan 8.240 nan 0.000 0.475 220 V N 2.387 122.309 119.914 0.014 0.000 2.417 220 V HA 0.466 4.585 4.120 -0.001 0.000 0.291 220 V C -1.047 175.012 176.094 -0.058 0.000 1.024 220 V CA -0.944 61.372 62.300 0.026 0.000 0.861 220 V CB 1.510 33.397 31.823 0.107 0.000 0.985 220 V HN 0.362 nan 8.190 nan 0.000 0.436 221 D N 5.626 125.976 120.400 -0.083 0.000 2.558 221 D HA 0.320 4.959 4.640 -0.001 0.000 0.221 221 D C 1.074 177.249 176.300 -0.207 0.000 1.143 221 D CA 0.570 54.480 54.000 -0.149 0.000 1.010 221 D CB 1.215 41.962 40.800 -0.087 0.000 1.068 221 D HN 0.713 nan 8.370 nan 0.000 0.511 222 A N 2.454 125.025 122.820 -0.414 0.000 1.917 222 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 222 A C 2.204 179.632 177.584 -0.261 0.000 1.182 222 A CA 1.764 53.563 52.037 -0.396 0.000 0.633 222 A CB -0.836 17.655 19.000 -0.847 0.000 0.819 222 A HN 0.539 nan 8.150 nan 0.000 0.448 223 G N -0.029 108.582 108.800 -0.315 0.000 2.550 223 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.222 223 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.222 223 G C 1.472 176.376 174.900 0.006 0.000 1.113 223 G CA 1.246 46.255 45.100 -0.153 0.000 0.748 223 G HN 0.502 nan 8.290 nan 0.000 0.585 224 K N 0.978 121.386 120.400 0.013 0.000 2.442 224 K HA 0.157 4.476 4.320 -0.001 0.000 0.198 224 K C 1.477 178.128 176.600 0.084 0.000 1.042 224 K CA 0.543 56.876 56.287 0.076 0.000 0.958 224 K CB -0.411 32.091 32.500 0.004 0.000 0.766 224 K HN 0.361 nan 8.250 nan 0.000 0.474 225 A N 1.465 124.341 122.820 0.093 0.000 2.445 225 A HA 0.124 4.443 4.320 -0.001 0.000 0.242 225 A C 0.914 178.593 177.584 0.158 0.000 1.075 225 A CA 0.092 52.196 52.037 0.111 0.000 0.777 225 A CB 0.323 19.396 19.000 0.122 0.000 1.013 225 A HN 0.259 nan 8.150 nan 0.000 0.493 226 R N -0.269 120.292 120.500 0.103 0.000 2.453 226 R HA 0.145 4.485 4.340 -0.001 0.000 0.233 226 R C -0.594 175.781 176.300 0.124 0.000 0.895 226 R CA 0.444 56.593 56.100 0.083 0.000 1.028 226 R CB 0.871 31.153 30.300 -0.030 0.000 1.255 226 R HN 0.697 nan 8.270 nan 0.000 0.571 227 T N 1.469 116.134 114.554 0.185 0.000 2.921 227 T HA 0.442 4.791 4.350 -0.001 0.000 0.297 227 T C -0.814 174.030 174.700 0.241 0.000 1.013 227 T CA -0.513 61.713 62.100 0.210 0.000 0.990 227 T CB 2.238 71.261 68.868 0.260 0.000 1.023 227 T HN -0.093 nan 8.240 nan 0.000 0.447 228 I N 3.788 124.508 120.570 0.251 0.000 2.359 228 I HA 0.495 4.664 4.170 -0.001 0.000 0.294 228 I C -0.170 176.133 176.117 0.310 0.000 0.987 228 I CA -0.769 60.703 61.300 0.287 0.000 1.225 228 I CB 1.204 39.395 38.000 0.318 0.000 1.366 228 I HN 0.600 nan 8.210 nan 0.000 0.466 229 I N 4.702 125.427 120.570 0.257 0.000 2.406 229 I HA 0.507 4.677 4.170 -0.001 0.000 0.290 229 I C 0.436 176.672 176.117 0.197 0.000 0.999 229 I CA -0.380 61.042 61.300 0.203 0.000 1.124 229 I CB 2.207 40.242 38.000 0.058 0.000 1.289 229 I HN 0.655 nan 8.210 nan 0.000 0.441 230 G N 5.541 114.454 108.800 0.188 0.000 2.415 230 G HA2 0.695 4.654 3.960 -0.001 0.000 0.327 230 G HA3 0.695 4.654 3.960 -0.001 0.000 0.327 230 G C -0.725 174.107 174.900 -0.113 0.000 1.182 230 G CA -0.459 44.609 45.100 -0.053 0.000 0.924 230 G HN 0.506 nan 8.290 nan 0.000 0.470 231 V N -0.985 118.820 119.914 -0.181 0.000 3.141 231 V HA 0.950 5.069 4.120 -0.001 0.000 0.312 231 V C 0.231 176.196 176.094 -0.216 0.000 1.157 231 V CA -0.433 61.773 62.300 -0.156 0.000 1.041 231 V CB 0.977 32.746 31.823 -0.090 0.000 1.071 231 V HN 1.636 nan 8.190 nan 0.000 0.441 232 S N -0.295 115.293 115.700 -0.186 0.000 4.030 232 S HA -0.002 4.467 4.470 -0.001 0.000 0.666 232 S C 1.006 175.478 174.600 -0.213 0.000 1.179 232 S CA 0.318 58.405 58.200 -0.188 0.000 1.312 232 S CB -1.496 61.600 63.200 -0.173 0.000 0.373 232 S HN 2.314 nan 8.310 nan 0.000 1.163 233 G N 0.600 109.290 108.800 -0.185 0.000 2.553 233 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 233 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 233 G C 1.388 176.169 174.900 -0.199 0.000 1.195 233 G CA 2.151 47.146 45.100 -0.175 0.000 0.779 233 G HN 0.917 nan 8.290 nan 0.000 0.577 234 T N 0.701 115.118 114.554 -0.228 0.000 2.652 234 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 234 T C 2.530 176.999 174.700 -0.384 0.000 1.039 234 T CA 1.523 63.462 62.100 -0.269 0.000 1.153 234 T CB -0.447 68.257 68.868 -0.274 0.000 0.863 234 T HN 0.073 nan 8.240 nan 0.000 0.428 235 V N 2.256 121.835 119.914 -0.558 0.000 2.343 235 V HA -0.192 3.927 4.120 -0.001 0.000 0.247 235 V C 2.964 178.895 176.094 -0.272 0.000 1.051 235 V CA 2.196 64.095 62.300 -0.668 0.000 1.036 235 V CB -1.454 29.847 31.823 -0.870 0.000 0.654 235 V HN 0.728 nan 8.190 nan 0.000 0.451 236 T N -2.790 111.634 114.554 -0.218 0.000 2.915 236 T HA -0.085 4.264 4.350 -0.001 0.000 0.269 236 T C 1.078 175.703 174.700 -0.126 0.000 1.071 236 T CA 1.161 63.181 62.100 -0.134 0.000 1.132 236 T CB -0.526 68.249 68.868 -0.154 0.000 0.878 236 T HN 0.465 nan 8.240 nan 0.000 0.479 240 A N 1.365 124.133 122.820 -0.086 0.000 1.898 240 A HA 0.151 4.470 4.320 -0.001 0.000 0.216 240 A C 1.982 179.515 177.584 -0.084 0.000 1.181 240 A CA 1.438 53.419 52.037 -0.093 0.000 0.620 240 A CB -0.688 18.268 19.000 -0.073 0.000 0.819 240 A HN 0.304 nan 8.150 nan 0.000 0.442 241 L N -0.285 120.857 121.223 -0.134 0.000 2.083 241 L HA 0.019 4.358 4.340 -0.001 0.000 0.209 241 L C 1.941 178.783 176.870 -0.047 0.000 1.083 241 L CA 1.197 55.939 54.840 -0.163 0.000 0.752 241 L CB -1.230 40.536 42.059 -0.489 0.000 0.899 241 L HN 0.401 nan 8.230 nan 0.000 0.433 245 L N 0.267 121.513 121.223 0.038 0.000 2.467 245 L HA 0.369 4.708 4.340 -0.001 0.000 0.270 245 L C 1.359 178.285 176.870 0.094 0.000 1.205 245 L CA 0.330 55.197 54.840 0.044 0.000 0.828 245 L CB 1.012 43.082 42.059 0.019 0.000 1.101 245 L HN 0.113 nan 8.230 nan 0.000 0.479 246 K N 0.490 120.941 120.400 0.085 0.000 2.550 246 K HA 0.012 4.331 4.320 -0.001 0.000 0.205 246 K C 1.181 177.832 176.600 0.085 0.000 1.429 246 K CA -0.181 56.167 56.287 0.101 0.000 0.997 246 K CB 0.451 32.995 32.500 0.073 0.000 1.328 246 K HN 0.444 nan 8.250 nan 0.000 0.546 247 E N 0.687 120.926 120.200 0.064 0.000 1.984 247 E HA -0.075 4.274 4.350 -0.001 0.000 0.203 247 E C -0.401 176.284 176.600 0.141 0.000 0.998 247 E CA 1.508 57.942 56.400 0.056 0.000 0.865 247 E CB 0.111 29.822 29.700 0.019 0.000 0.806 247 E HN 0.202 nan 8.360 nan 0.000 0.504 248 Y N -0.991 119.280 120.300 -0.049 0.000 2.558 248 Y HA 0.147 4.696 4.550 -0.001 0.000 0.333 248 Y C -1.471 174.462 175.900 0.054 0.000 1.125 248 Y CA -1.347 56.748 58.100 -0.010 0.000 1.039 248 Y CB 1.479 39.904 38.460 -0.057 0.000 1.331 248 Y HN 0.101 nan 8.280 nan 0.000 0.456 249 D N 3.810 124.175 120.400 -0.058 0.000 2.383 249 D HA 0.084 4.723 4.640 -0.001 0.000 0.275 249 D C -0.700 175.497 176.300 -0.173 0.000 1.344 249 D CA 1.494 55.389 54.000 -0.175 0.000 0.984 249 D CB -0.001 40.673 40.800 -0.210 0.000 1.104 249 D HN 0.577 nan 8.370 nan 0.000 0.524 250 H N 0.656 119.584 119.070 -0.236 0.000 3.747 250 H HA 0.358 4.913 4.556 -0.001 0.000 0.343 250 H C 1.540 176.790 175.328 -0.130 0.000 1.692 250 H CA -0.175 55.756 56.048 -0.194 0.000 1.262 250 H CB 0.179 29.870 29.762 -0.119 0.000 1.557 250 H HN 0.164 nan 8.280 nan 0.000 0.722 251 T N 0.642 115.200 114.554 0.008 0.000 2.450 251 T HA -0.255 4.094 4.350 -0.001 0.000 0.250 251 T C 2.060 176.756 174.700 -0.006 0.000 1.264 251 T CA 3.316 65.403 62.100 -0.022 0.000 1.191 251 T CB -0.929 67.951 68.868 0.021 0.000 0.862 251 T HN 0.538 nan 8.240 nan 0.000 0.411 252 V N 1.905 121.829 119.914 0.017 0.000 2.467 252 V HA -0.260 3.859 4.120 -0.001 0.000 0.266 252 V C 2.511 178.606 176.094 0.001 0.000 1.124 252 V CA 2.360 64.666 62.300 0.011 0.000 1.121 252 V CB -2.216 29.609 31.823 0.003 0.000 0.695 252 V HN 0.581 nan 8.190 nan 0.000 0.466 253 V N -1.198 118.702 119.914 -0.024 0.000 2.453 253 V HA -0.061 4.058 4.120 -0.001 0.000 0.247 253 V C 1.473 177.591 176.094 0.040 0.000 1.048 253 V CA 1.490 63.776 62.300 -0.024 0.000 1.049 253 V CB -0.944 30.847 31.823 -0.053 0.000 0.672 253 V HN 0.688 nan 8.190 nan 0.000 0.457 254 D N 1.127 121.538 120.400 0.018 0.000 2.487 254 D HA 0.257 4.896 4.640 -0.001 0.000 0.243 254 D C 1.315 177.651 176.300 0.060 0.000 1.154 254 D CA 1.537 55.561 54.000 0.040 0.000 0.876 254 D CB 0.814 41.639 40.800 0.040 0.000 1.161 254 D HN 0.704 nan 8.370 nan 0.000 0.478 255 G N 3.321 112.154 108.800 0.055 0.000 2.199 255 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.254 255 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.254 255 G C 0.505 175.417 174.900 0.020 0.000 0.982 255 G CA 0.439 45.553 45.100 0.024 0.000 0.632 255 G HN 0.841 nan 8.290 nan 0.000 0.529 256 H N 1.361 120.411 119.070 -0.034 0.000 2.683 256 H HA 0.495 5.051 4.556 -0.001 0.000 0.339 256 H C 0.390 175.646 175.328 -0.120 0.000 1.081 256 H CA 0.047 56.057 56.048 -0.062 0.000 1.432 256 H CB 0.662 30.391 29.762 -0.054 0.000 1.462 256 H HN 0.390 nan 8.280 nan 0.000 0.557 257 R N 6.180 126.263 120.500 -0.695 0.000 2.255 257 R HA 0.305 4.644 4.340 -0.001 0.000 0.326 257 R C -1.105 174.848 176.300 -0.578 0.000 0.986 257 R CA -0.675 55.115 56.100 -0.517 0.000 0.847 257 R CB 0.484 30.579 30.300 -0.341 0.000 1.111 257 R HN 0.566 nan 8.270 nan 0.000 0.452 258 L N 4.222 125.091 121.223 -0.589 0.000 2.307 258 L HA 0.310 4.649 4.340 -0.001 0.000 0.284 258 L C 0.105 176.818 176.870 -0.262 0.000 1.023 258 L CA -0.454 54.151 54.840 -0.392 0.000 0.810 258 L CB 1.992 43.744 42.059 -0.511 0.000 1.231 258 L HN 0.869 nan 8.230 nan 0.000 0.423 259 S N 2.622 118.277 115.700 -0.075 0.000 2.600 259 S HA 0.138 4.607 4.470 -0.001 0.000 0.265 259 S C 1.016 175.691 174.600 0.125 0.000 1.325 259 S CA -0.405 57.812 58.200 0.028 0.000 1.002 259 S CB 0.697 63.910 63.200 0.021 0.000 0.921 259 S HN 0.451 nan 8.310 nan 0.000 0.554 260 F N 0.786 120.638 119.950 -0.163 0.000 2.171 260 F HA 0.013 4.540 4.527 -0.000 0.000 0.300 260 F C 2.508 178.105 175.800 -0.338 0.000 1.090 260 F CA 1.250 59.019 58.000 -0.386 0.000 1.293 260 F CB -1.006 37.743 39.000 -0.418 0.000 1.013 260 F HN 0.855 nan 8.300 nan 0.000 0.486 261 E N 0.206 120.466 120.200 0.101 0.000 2.048 261 E HA -0.255 4.095 4.350 -0.001 0.000 0.202 261 E C 1.728 178.393 176.600 0.109 0.000 1.021 261 E CA 1.875 58.354 56.400 0.132 0.000 0.825 261 E CB -0.081 29.683 29.700 0.106 0.000 0.756 261 E HN 0.323 nan 8.360 nan 0.000 0.454 262 D N -0.465 119.983 120.400 0.079 0.000 2.269 262 D HA -0.072 4.567 4.640 -0.001 0.000 0.208 262 D C 1.667 178.028 176.300 0.102 0.000 0.963 262 D CA 0.870 54.925 54.000 0.091 0.000 0.864 262 D CB -0.091 40.758 40.800 0.081 0.000 0.936 262 D HN 0.224 nan 8.370 nan 0.000 0.505 263 A N 0.717 123.566 122.820 0.049 0.000 1.855 263 A HA -0.189 4.130 4.320 -0.001 0.000 0.215 263 A C 1.920 179.534 177.584 0.050 0.000 1.191 263 A CA 1.011 53.080 52.037 0.054 0.000 0.613 263 A CB -0.965 17.962 19.000 -0.123 0.000 0.829 263 A HN 0.137 nan 8.150 nan 0.000 0.442 264 Y N 0.049 120.356 120.300 0.012 0.000 2.242 264 Y HA -0.013 4.536 4.550 -0.002 0.000 0.291 264 Y C 2.916 178.845 175.900 0.049 0.000 1.137 264 Y CA 0.229 58.328 58.100 -0.001 0.000 1.181 264 Y CB -1.083 37.374 38.460 -0.005 0.000 0.989 264 Y HN 0.328 nan 8.280 nan 0.000 0.527 265 A N -0.123 122.834 122.820 0.229 0.000 1.858 265 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 265 A C 2.416 180.099 177.584 0.164 0.000 1.190 265 A CA 2.209 54.345 52.037 0.164 0.000 0.617 265 A CB -1.210 17.872 19.000 0.136 0.000 0.827 265 A HN 0.216 nan 8.150 nan 0.000 0.443 266 V N 0.668 120.692 119.914 0.183 0.000 2.515 266 V HA -0.211 3.908 4.120 -0.001 0.000 0.250 266 V C 2.085 178.345 176.094 0.277 0.000 1.058 266 V CA 2.058 64.501 62.300 0.240 0.000 1.064 266 V CB -0.856 31.074 31.823 0.179 0.000 0.675 266 V HN 0.479 nan 8.190 nan 0.000 0.461 267 D N 0.221 120.752 120.400 0.219 0.000 2.078 267 D HA -0.191 4.448 4.640 -0.001 0.000 0.193 267 D C 1.947 178.360 176.300 0.188 0.000 0.990 267 D CA 1.877 56.001 54.000 0.206 0.000 0.827 267 D CB -0.252 40.670 40.800 0.203 0.000 0.975 267 D HN 0.471 nan 8.370 nan 0.000 0.451 268 D N 0.477 120.967 120.400 0.150 0.000 2.104 268 D HA -0.155 4.484 4.640 -0.001 0.000 0.194 268 D C 1.947 178.296 176.300 0.081 0.000 0.994 268 D CA 1.173 55.231 54.000 0.097 0.000 0.830 268 D CB 0.074 40.916 40.800 0.070 0.000 0.959 268 D HN 0.036 nan 8.370 nan 0.000 0.452 269 K N -0.947 119.504 120.400 0.086 0.000 2.074 269 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 269 K C 1.613 178.127 176.600 -0.142 0.000 1.048 269 K CA 1.197 57.469 56.287 -0.026 0.000 0.926 269 K CB -0.254 32.223 32.500 -0.038 0.000 0.713 269 K HN 0.218 nan 8.250 nan 0.000 0.444 270 F N 0.533 120.475 119.950 -0.013 0.000 2.698 270 F HA 0.057 4.583 4.527 -0.001 0.000 0.295 270 F C 1.898 177.703 175.800 0.008 0.000 1.124 270 F CA 0.032 58.021 58.000 -0.020 0.000 1.426 270 F CB 0.112 39.081 39.000 -0.051 0.000 1.120 270 F HN 0.021 nan 8.300 nan 0.000 0.583 271 L N 0.687 122.004 121.223 0.158 0.000 1.961 271 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 271 L C 1.830 178.738 176.870 0.062 0.000 1.075 271 L CA 1.154 56.056 54.840 0.103 0.000 0.749 271 L CB -0.276 41.831 42.059 0.080 0.000 0.890 271 L HN 0.028 nan 8.230 nan 0.000 0.433 275 R N 1.309 121.840 120.500 0.052 0.000 2.103 275 R HA -0.064 4.275 4.340 -0.001 0.000 0.242 275 R C 2.738 179.078 176.300 0.066 0.000 1.142 275 R CA 1.818 57.958 56.100 0.065 0.000 0.960 275 R CB -0.914 29.414 30.300 0.047 0.000 0.858 275 R HN 0.811 nan 8.270 nan 0.000 0.439 276 A N 1.659 124.505 122.820 0.044 0.000 1.892 276 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 276 A C 1.920 179.530 177.584 0.045 0.000 1.188 276 A CA 1.695 53.752 52.037 0.033 0.000 0.631 276 A CB -0.425 18.584 19.000 0.016 0.000 0.822 276 A HN 0.379 nan 8.150 nan 0.000 0.447 277 E N -0.853 119.378 120.200 0.052 0.000 2.338 277 E HA -0.118 4.231 4.350 -0.001 0.000 0.197 277 E C 2.186 178.893 176.600 0.179 0.000 1.007 277 E CA 0.622 57.062 56.400 0.066 0.000 0.849 277 E CB -0.088 29.636 29.700 0.039 0.000 0.774 277 E HN 0.554 nan 8.360 nan 0.000 0.506 278 R N 0.378 121.005 120.500 0.211 0.000 2.119 278 R HA 0.056 4.396 4.340 -0.001 0.000 0.222 278 R C 2.116 178.614 176.300 0.330 0.000 1.088 278 R CA 0.543 56.864 56.100 0.369 0.000 0.984 278 R CB 0.020 30.493 30.300 0.288 0.000 0.884 278 R HN 0.032 nan 8.270 nan 0.000 0.447 279 R N 0.649 121.252 120.500 0.171 0.000 2.189 279 R HA -0.059 4.280 4.340 -0.001 0.000 0.223 279 R C 1.290 177.629 176.300 0.066 0.000 1.092 279 R CA 0.649 56.809 56.100 0.101 0.000 0.989 279 R CB 0.046 30.373 30.300 0.044 0.000 0.876 279 R HN 0.154 nan 8.270 nan 0.000 0.457 280 E N 0.059 120.277 120.200 0.030 0.000 2.478 280 E HA -0.086 4.263 4.350 -0.001 0.000 0.198 280 E C -0.366 176.098 176.600 -0.228 0.000 1.046 280 E CA 0.750 57.070 56.400 -0.134 0.000 0.870 280 E CB 0.065 29.618 29.700 -0.246 0.000 0.818 280 E HN 0.332 nan 8.360 nan 0.000 0.527 281 Y N 0.662 121.026 120.300 0.106 0.000 2.717 281 Y HA 0.188 4.738 4.550 -0.001 0.000 0.329 281 Y C 1.054 177.005 175.900 0.084 0.000 1.017 281 Y CA -0.452 57.726 58.100 0.130 0.000 1.275 281 Y CB 0.778 39.391 38.460 0.255 0.000 1.109 281 Y HN -0.226 nan 8.280 nan 0.000 0.511 282 K N 0.105 120.589 120.400 0.139 0.000 2.585 282 K HA -0.073 4.246 4.320 -0.001 0.000 0.194 282 K C 1.172 177.849 176.600 0.129 0.000 1.037 282 K CA 1.048 57.379 56.287 0.074 0.000 0.964 282 K CB 0.011 32.517 32.500 0.011 0.000 0.787 282 K HN 0.574 nan 8.250 nan 0.000 0.488 283 T N 0.647 115.320 114.554 0.198 0.000 3.043 283 T HA 0.103 4.452 4.350 -0.001 0.000 0.263 283 T C 0.786 175.631 174.700 0.242 0.000 1.094 283 T CA 0.360 62.596 62.100 0.227 0.000 1.127 283 T CB 0.044 68.998 68.868 0.144 0.000 0.905 283 T HN 0.090 nan 8.240 nan 0.000 0.490 284 I N 2.032 122.713 120.570 0.184 0.000 2.371 284 I HA 0.208 4.377 4.170 -0.001 0.000 0.290 284 I C 0.402 176.642 176.117 0.205 0.000 1.028 284 I CA -0.789 60.605 61.300 0.157 0.000 1.345 284 I CB 0.539 38.606 38.000 0.112 0.000 1.407 284 I HN 0.164 nan 8.210 nan 0.000 0.501 285 H N 8.692 127.864 119.070 0.171 0.000 2.764 285 H HA 0.107 4.662 4.556 -0.001 0.000 0.341 285 H C -1.857 173.514 175.328 0.071 0.000 1.072 285 H CA -0.894 55.250 56.048 0.161 0.000 1.444 285 H CB 1.144 31.025 29.762 0.198 0.000 1.458 285 H HN 0.320 nan 8.280 nan 0.000 0.572 286 P HA -0.150 nan 4.420 nan 0.000 0.217 286 P C 1.172 178.451 177.300 -0.036 0.000 1.151 286 P CA 2.122 65.106 63.100 -0.194 0.000 0.849 286 P CB 0.049 31.573 31.700 -0.294 0.000 0.787 287 G N -1.252 107.607 108.800 0.098 0.000 2.776 287 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.209 287 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.209 287 G C 1.441 176.442 174.900 0.168 0.000 1.145 287 G CA 0.165 45.390 45.100 0.208 0.000 0.791 287 G HN 0.280 nan 8.290 nan 0.000 0.530 288 R N -1.188 119.412 120.500 0.166 0.000 2.373 288 R HA 0.254 4.593 4.340 -0.001 0.000 0.221 288 R C 1.771 178.114 176.300 0.072 0.000 0.893 288 R CA -0.369 55.792 56.100 0.100 0.000 1.049 288 R CB 0.110 30.470 30.300 0.099 0.000 1.119 288 R HN 0.244 nan 8.270 nan 0.000 0.535 289 I N 1.714 122.330 120.570 0.076 0.000 2.423 289 I HA -0.250 3.919 4.170 -0.001 0.000 0.254 289 I C 1.087 177.244 176.117 0.067 0.000 1.151 289 I CA 1.619 62.967 61.300 0.080 0.000 1.421 289 I CB -0.292 37.754 38.000 0.076 0.000 1.079 289 I HN 0.078 nan 8.210 nan 0.000 0.431 290 D N 0.109 120.540 120.400 0.051 0.000 2.088 290 D HA -0.152 4.488 4.640 -0.001 0.000 0.191 290 D C 1.870 178.192 176.300 0.038 0.000 0.992 290 D CA 1.952 55.976 54.000 0.039 0.000 0.831 290 D CB -0.364 40.454 40.800 0.029 0.000 0.973 290 D HN 0.334 nan 8.370 nan 0.000 0.447 291 V N -1.324 118.609 119.914 0.032 0.000 3.342 291 V HA 0.216 4.335 4.120 -0.001 0.000 0.322 291 V C 1.544 177.652 176.094 0.024 0.000 1.370 291 V CA -0.130 62.185 62.300 0.024 0.000 1.170 291 V CB -0.016 31.812 31.823 0.010 0.000 1.101 291 V HN -0.019 nan 8.190 nan 0.000 0.442 292 V N 2.200 122.136 119.914 0.037 0.000 2.490 292 V HA -0.126 3.994 4.120 -0.001 0.000 0.250 292 V C 2.734 178.860 176.094 0.053 0.000 1.061 292 V CA 2.536 64.854 62.300 0.031 0.000 1.064 292 V CB -0.954 30.898 31.823 0.049 0.000 0.670 292 V HN 0.674 nan 8.190 nan 0.000 0.461 293 G N -0.062 108.779 108.800 0.067 0.000 2.418 293 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 293 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 293 G C 1.609 176.543 174.900 0.057 0.000 1.158 293 G CA 0.915 46.057 45.100 0.071 0.000 0.771 293 G HN 0.576 nan 8.290 nan 0.000 0.545 294 G N 0.732 109.558 108.800 0.043 0.000 2.402 294 G HA2 0.096 4.055 3.960 -0.001 0.000 0.216 294 G HA3 0.096 4.055 3.960 -0.001 0.000 0.216 294 G C 1.784 176.704 174.900 0.034 0.000 1.162 294 G CA 1.338 46.461 45.100 0.038 0.000 0.777 294 G HN 0.579 nan 8.290 nan 0.000 0.539 295 G N 1.320 110.131 108.800 0.018 0.000 2.459 295 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.217 295 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.217 295 G C 2.102 177.042 174.900 0.066 0.000 1.183 295 G CA 1.724 46.827 45.100 0.006 0.000 0.776 295 G HN 0.659 nan 8.290 nan 0.000 0.552 296 A N 0.025 122.893 122.820 0.081 0.000 1.917 296 A HA -0.019 4.300 4.320 -0.001 0.000 0.219 296 A C 2.639 180.308 177.584 0.142 0.000 1.182 296 A CA 2.182 54.306 52.037 0.145 0.000 0.633 296 A CB -0.712 18.366 19.000 0.130 0.000 0.819 296 A HN 0.323 nan 8.150 nan 0.000 0.448 297 V N -0.484 119.484 119.914 0.090 0.000 2.261 297 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 297 V C 2.564 178.698 176.094 0.065 0.000 1.047 297 V CA 2.055 64.390 62.300 0.057 0.000 1.015 297 V CB -1.048 30.792 31.823 0.029 0.000 0.642 297 V HN 0.380 nan 8.190 nan 0.000 0.446 298 V N -0.848 119.113 119.914 0.078 0.000 2.255 298 V HA -0.329 3.790 4.120 -0.001 0.000 0.247 298 V C 2.101 178.296 176.094 0.168 0.000 1.051 298 V CA 2.569 64.923 62.300 0.089 0.000 1.018 298 V CB -0.827 31.040 31.823 0.072 0.000 0.641 298 V HN 0.758 nan 8.190 nan 0.000 0.445 299 W N 0.735 121.998 121.300 -0.063 0.000 2.317 299 W HA -0.282 4.377 4.660 -0.001 0.000 0.318 299 W C 2.706 179.174 176.519 -0.085 0.000 1.227 299 W CA 1.741 59.022 57.345 -0.107 0.000 1.269 299 W CB -0.125 29.250 29.460 -0.142 0.000 1.155 299 W HN 0.281 nan 8.180 nan 0.000 0.484 300 S N 0.441 116.152 115.700 0.018 0.000 2.383 300 S HA -0.201 4.268 4.470 -0.001 0.000 0.229 300 S C 1.647 176.222 174.600 -0.042 0.000 1.030 300 S CA 1.292 59.470 58.200 -0.036 0.000 1.002 300 S CB -0.344 62.900 63.200 0.074 0.000 0.829 300 S HN 0.222 nan 8.310 nan 0.000 0.467 301 R N 0.745 121.229 120.500 -0.026 0.000 2.073 301 R HA 0.093 4.432 4.340 -0.001 0.000 0.229 301 R C 2.305 178.589 176.300 -0.026 0.000 1.120 301 R CA 0.682 56.765 56.100 -0.029 0.000 0.967 301 R CB -1.390 28.895 30.300 -0.025 0.000 0.862 301 R HN 0.336 nan 8.270 nan 0.000 0.436 302 V N 1.971 121.870 119.914 -0.024 0.000 2.255 302 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 302 V C 2.569 178.631 176.094 -0.054 0.000 1.051 302 V CA 1.669 63.975 62.300 0.010 0.000 1.018 302 V CB -0.546 31.332 31.823 0.091 0.000 0.641 302 V HN 0.193 nan 8.190 nan 0.000 0.445 303 L N -0.144 120.880 121.223 -0.331 0.000 2.012 303 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 303 L C 2.744 179.643 176.870 0.048 0.000 1.073 303 L CA 1.826 56.409 54.840 -0.428 0.000 0.748 303 L CB -0.920 40.395 42.059 -1.240 0.000 0.891 303 L HN 0.397 nan 8.230 nan 0.000 0.431 304 A N -0.201 122.677 122.820 0.096 0.000 1.858 304 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 304 A C 2.382 180.086 177.584 0.201 0.000 1.190 304 A CA 1.340 53.520 52.037 0.238 0.000 0.617 304 A CB -0.428 18.635 19.000 0.106 0.000 0.827 304 A HN 0.243 nan 8.150 nan 0.000 0.443 305 R N -0.358 120.231 120.500 0.148 0.000 2.081 305 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 305 R C 2.142 178.670 176.300 0.381 0.000 1.131 305 R CA 1.437 57.661 56.100 0.207 0.000 0.960 305 R CB -1.480 28.849 30.300 0.049 0.000 0.856 305 R HN 0.429 nan 8.270 nan 0.000 0.436 306 V N 0.647 120.785 119.914 0.373 0.000 2.343 306 V HA -0.222 3.898 4.120 -0.001 0.000 0.247 306 V C 2.554 178.751 176.094 0.173 0.000 1.051 306 V CA 2.107 64.577 62.300 0.283 0.000 1.036 306 V CB -0.629 31.338 31.823 0.239 0.000 0.654 306 V HN 0.361 nan 8.190 nan 0.000 0.451 307 S N -0.639 115.190 115.700 0.214 0.000 2.382 307 S HA -0.226 4.244 4.470 -0.001 0.000 0.228 307 S C 1.946 176.586 174.600 0.065 0.000 1.027 307 S CA 1.827 60.102 58.200 0.126 0.000 0.991 307 S CB -0.238 63.071 63.200 0.182 0.000 0.823 307 S HN 0.731 nan 8.310 nan 0.000 0.469 308 E N 0.762 121.028 120.200 0.111 0.000 2.077 308 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 308 E C 2.375 178.994 176.600 0.031 0.000 0.989 308 E CA 1.111 57.554 56.400 0.071 0.000 0.800 308 E CB -0.309 29.452 29.700 0.103 0.000 0.746 308 E HN 0.634 nan 8.360 nan 0.000 0.452 309 A N 1.349 124.202 122.820 0.055 0.000 1.969 309 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 309 A C 2.341 179.852 177.584 -0.122 0.000 1.169 309 A CA 1.412 53.428 52.037 -0.034 0.000 0.635 309 A CB -0.402 18.515 19.000 -0.138 0.000 0.810 309 A HN 0.277 nan 8.150 nan 0.000 0.445 310 A N -0.204 122.539 122.820 -0.128 0.000 1.968 310 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 310 A C 2.037 179.310 177.584 -0.519 0.000 1.169 310 A CA 2.081 53.941 52.037 -0.295 0.000 0.638 310 A CB -0.305 18.619 19.000 -0.126 0.000 0.812 310 A HN 0.419 nan 8.150 nan 0.000 0.446 311 K N 0.244 120.486 120.400 -0.263 0.000 2.155 311 K HA 0.122 4.441 4.320 -0.001 0.000 0.203 311 K C 1.850 178.344 176.600 -0.177 0.000 1.052 311 K CA 1.421 57.581 56.287 -0.211 0.000 0.948 311 K CB -0.431 32.009 32.500 -0.101 0.000 0.728 311 K HN 0.296 nan 8.250 nan 0.000 0.448 312 A N 0.137 122.873 122.820 -0.139 0.000 1.968 312 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 312 A C 1.887 179.412 177.584 -0.098 0.000 1.169 312 A CA 1.791 53.774 52.037 -0.089 0.000 0.638 312 A CB -0.583 18.386 19.000 -0.051 0.000 0.812 312 A HN 0.545 nan 8.150 nan 0.000 0.446 313 D N -0.938 119.371 120.400 -0.152 0.000 2.144 313 D HA -0.118 4.521 4.640 -0.001 0.000 0.207 313 D C 1.300 177.582 176.300 -0.030 0.000 0.970 313 D CA 1.445 55.394 54.000 -0.084 0.000 0.853 313 D CB -0.029 40.745 40.800 -0.044 0.000 1.007 313 D HN 0.695 nan 8.370 nan 0.000 0.469 314 H N -3.137 115.919 119.070 -0.024 0.000 2.767 314 H HA 0.503 5.058 4.556 -0.002 0.000 0.260 314 H C 1.144 176.461 175.328 -0.018 0.000 1.172 314 H CA 0.027 56.063 56.048 -0.021 0.000 1.048 314 H CB 0.503 30.251 29.762 -0.023 0.000 1.697 314 H HN 0.161 nan 8.280 nan 0.000 0.606 315 G N 0.213 108.942 108.800 -0.118 0.000 2.155 315 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.257 315 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.257 315 G C 0.001 174.879 174.900 -0.037 0.000 0.983 315 G CA 0.488 45.554 45.100 -0.057 0.000 0.676 315 G HN 0.696 nan 8.290 nan 0.000 0.528 316 E N 0.016 120.175 120.200 -0.069 0.000 2.244 316 E HA 0.661 5.011 4.350 -0.001 0.000 0.260 316 E C 0.437 177.003 176.600 -0.058 0.000 0.884 316 E CA -0.236 56.166 56.400 0.004 0.000 0.777 316 E CB 1.132 30.915 29.700 0.138 0.000 1.197 316 E HN 0.693 nan 8.360 nan 0.000 0.416 317 A N 4.550 127.328 122.820 -0.069 0.000 2.346 317 A HA 0.430 4.749 4.320 -0.001 0.000 0.252 317 A C -0.086 177.425 177.584 -0.123 0.000 1.089 317 A CA -0.203 51.776 52.037 -0.097 0.000 0.797 317 A CB 0.340 19.283 19.000 -0.094 0.000 1.047 317 A HN 0.684 nan 8.150 nan 0.000 0.494 318 I N 1.063 121.514 120.570 -0.198 0.000 2.354 318 I HA 0.274 4.444 4.170 -0.001 0.000 0.292 318 I C -0.441 175.167 176.117 -0.848 0.000 0.989 318 I CA -0.326 60.795 61.300 -0.299 0.000 1.188 318 I CB 1.659 39.586 38.000 -0.123 0.000 1.342 318 I HN 0.781 nan 8.210 nan 0.000 0.457 319 D N 4.252 124.190 120.400 -0.770 0.000 2.895 319 D HA 0.200 4.839 4.640 -0.001 0.000 0.350 319 D C -0.469 175.549 176.300 -0.469 0.000 1.389 319 D CA -0.191 53.171 54.000 -1.064 0.000 0.812 319 D CB 0.645 41.169 40.800 -0.460 0.000 1.164 319 D HN 0.505 nan 8.370 nan 0.000 0.455 320 S N -0.641 114.935 115.700 -0.207 0.000 2.633 320 S HA 0.661 5.130 4.470 -0.001 0.000 0.271 320 S C -1.276 173.538 174.600 0.356 0.000 1.112 320 S CA -1.134 57.166 58.200 0.167 0.000 0.828 320 S CB 1.321 64.506 63.200 -0.024 0.000 1.086 320 S HN 0.321 nan 8.310 nan 0.000 0.461 321 F N -0.674 119.398 119.950 0.202 0.000 2.662 321 F HA 0.904 5.430 4.527 -0.001 0.000 0.312 321 F C -1.902 173.983 175.800 0.142 0.000 1.113 321 F CA -1.250 56.868 58.000 0.197 0.000 0.951 321 F CB 0.963 40.115 39.000 0.254 0.000 1.344 321 F HN 0.534 nan 8.300 nan 0.000 0.462 322 V N 2.270 122.415 119.914 0.385 0.000 2.459 322 V HA 0.790 4.910 4.120 -0.001 0.000 0.295 322 V C 0.107 176.446 176.094 0.408 0.000 1.029 322 V CA -0.576 61.833 62.300 0.181 0.000 0.874 322 V CB 1.194 33.056 31.823 0.066 0.000 0.985 322 V HN 1.170 nan 8.190 nan 0.000 0.438 323 A N 3.465 126.462 122.820 0.294 0.000 2.327 323 A HA 0.743 5.063 4.320 -0.001 0.000 0.283 323 A C 0.122 177.784 177.584 0.130 0.000 1.127 323 A CA -0.204 52.017 52.037 0.305 0.000 0.810 323 A CB 1.011 20.173 19.000 0.270 0.000 1.066 323 A HN 0.814 nan 8.150 nan 0.000 0.492 324 S N 0.530 116.271 115.700 0.068 0.000 2.594 324 S HA 0.361 4.830 4.470 -0.001 0.000 0.296 324 S C 0.313 174.892 174.600 -0.034 0.000 1.124 324 S CA -0.542 57.679 58.200 0.036 0.000 1.011 324 S CB 1.035 64.251 63.200 0.028 0.000 1.016 324 S HN 0.659 nan 8.310 nan 0.000 0.485 325 E N 2.310 122.463 120.200 -0.079 0.000 2.285 325 E HA 0.006 4.355 4.350 -0.001 0.000 0.194 325 E C -0.384 175.969 176.600 -0.412 0.000 0.997 325 E CA 0.789 57.017 56.400 -0.287 0.000 0.845 325 E CB -0.049 29.404 29.700 -0.411 0.000 0.782 325 E HN 0.701 nan 8.360 nan 0.000 0.491 326 H N -0.583 118.431 119.070 -0.094 0.000 2.604 326 H HA 0.488 5.043 4.556 -0.001 0.000 0.306 326 H C 0.629 175.902 175.328 -0.092 0.000 1.075 326 H CA 0.164 56.156 56.048 -0.094 0.000 1.357 326 H CB 1.598 31.305 29.762 -0.091 0.000 1.426 326 H HN 0.048 nan 8.280 nan 0.000 0.470 327 G N 1.166 109.958 108.800 -0.013 0.000 3.253 327 G HA2 0.150 4.109 3.960 -0.001 0.000 0.175 327 G HA3 0.150 4.109 3.960 -0.001 0.000 0.175 327 G C 0.578 175.466 174.900 -0.019 0.000 1.098 327 G CA -0.545 44.540 45.100 -0.026 0.000 0.790 327 G HN 0.563 nan 8.290 nan 0.000 0.648 328 L N 0.302 121.508 121.223 -0.029 0.000 2.021 328 L HA -0.050 4.290 4.340 -0.001 0.000 0.215 328 L C 2.437 179.282 176.870 -0.042 0.000 1.074 328 L CA 1.891 56.716 54.840 -0.025 0.000 0.760 328 L CB -0.486 41.551 42.059 -0.037 0.000 0.889 328 L HN 0.393 nan 8.230 nan 0.000 0.433 329 L N -0.329 120.853 121.223 -0.068 0.000 2.013 329 L HA -0.286 4.054 4.340 -0.001 0.000 0.212 329 L C 2.016 178.853 176.870 -0.055 0.000 1.073 329 L CA 2.704 57.492 54.840 -0.087 0.000 0.753 329 L CB -1.189 40.799 42.059 -0.118 0.000 0.890 329 L HN 0.409 nan 8.230 nan 0.000 0.432 330 D N -0.515 119.869 120.400 -0.027 0.000 2.264 330 D HA -0.092 4.547 4.640 -0.001 0.000 0.208 330 D C 2.108 178.408 176.300 -0.001 0.000 0.966 330 D CA 1.045 55.045 54.000 0.000 0.000 0.864 330 D CB -0.182 40.651 40.800 0.055 0.000 0.933 330 D HN 0.519 nan 8.370 nan 0.000 0.499 331 G N 0.994 109.795 108.800 0.001 0.000 2.414 331 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.215 331 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.215 331 G C 1.494 176.406 174.900 0.020 0.000 1.188 331 G CA 0.280 45.391 45.100 0.017 0.000 0.783 331 G HN 0.108 nan 8.290 nan 0.000 0.537 332 I N 1.161 121.732 120.570 0.001 0.000 2.068 332 I HA -0.198 3.971 4.170 -0.001 0.000 0.238 332 I C 3.035 179.182 176.117 0.050 0.000 1.046 332 I CA 1.071 62.372 61.300 0.002 0.000 1.306 332 I CB -1.473 36.494 38.000 -0.055 0.000 1.023 332 I HN 0.049 nan 8.210 nan 0.000 0.399 333 V N 0.884 120.815 119.914 0.028 0.000 2.282 333 V HA -0.297 3.822 4.120 -0.001 0.000 0.249 333 V C 2.641 178.768 176.094 0.055 0.000 1.057 333 V CA 1.791 64.124 62.300 0.055 0.000 1.032 333 V CB -0.701 31.125 31.823 0.005 0.000 0.645 333 V HN 0.392 nan 8.190 nan 0.000 0.447 334 L N -0.032 121.204 121.223 0.021 0.000 2.017 334 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 334 L C 2.427 179.312 176.870 0.025 0.000 1.073 334 L CA 2.499 57.341 54.840 0.003 0.000 0.745 334 L CB -0.436 41.616 42.059 -0.012 0.000 0.894 334 L HN 0.500 nan 8.230 nan 0.000 0.432 335 D N -1.129 119.303 120.400 0.053 0.000 2.084 335 D HA -0.320 4.319 4.640 -0.001 0.000 0.194 335 D C 2.096 178.461 176.300 0.108 0.000 0.990 335 D CA 1.515 55.557 54.000 0.070 0.000 0.826 335 D CB -0.285 40.560 40.800 0.076 0.000 0.971 335 D HN 0.320 nan 8.370 nan 0.000 0.453 336 Y N 0.764 121.060 120.300 -0.007 0.000 2.207 336 Y HA -0.054 4.495 4.550 -0.001 0.000 0.287 336 Y C 2.203 178.100 175.900 -0.005 0.000 1.156 336 Y CA 2.017 60.114 58.100 -0.004 0.000 1.182 336 Y CB -0.787 37.669 38.460 -0.007 0.000 0.979 336 Y HN 0.066 nan 8.280 nan 0.000 0.521 337 G N -0.047 108.721 108.800 -0.054 0.000 2.433 337 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.216 337 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.216 337 G C 1.796 176.620 174.900 -0.125 0.000 1.186 337 G CA 0.790 45.805 45.100 -0.141 0.000 0.779 337 G HN 0.373 nan 8.290 nan 0.000 0.543 338 R N -0.296 120.166 120.500 -0.063 0.000 2.189 338 R HA 0.080 4.420 4.340 -0.001 0.000 0.218 338 R C 2.563 178.834 176.300 -0.049 0.000 1.074 338 R CA 0.760 56.832 56.100 -0.047 0.000 0.991 338 R CB -0.139 30.148 30.300 -0.021 0.000 0.883 338 R HN 0.253 nan 8.270 nan 0.000 0.457 339 R N 0.401 120.869 120.500 -0.053 0.000 2.115 339 R HA -0.053 4.286 4.340 -0.001 0.000 0.226 339 R C 1.751 178.000 176.300 -0.085 0.000 1.100 339 R CA 0.767 56.846 56.100 -0.035 0.000 0.980 339 R CB 0.015 30.331 30.300 0.027 0.000 0.875 339 R HN 0.058 nan 8.270 nan 0.000 0.445 340 L N 0.142 121.255 121.223 -0.184 0.000 2.131 340 L HA 0.018 4.357 4.340 -0.001 0.000 0.206 340 L C 1.842 178.644 176.870 -0.114 0.000 1.087 340 L CA 1.270 55.990 54.840 -0.199 0.000 0.767 340 L CB -0.172 41.677 42.059 -0.351 0.000 0.917 340 L HN 0.199 nan 8.230 nan 0.000 0.441 341 L N -1.051 120.114 121.223 -0.096 0.000 2.083 341 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 341 L C 1.504 178.351 176.870 -0.039 0.000 1.083 341 L CA 0.605 55.409 54.840 -0.059 0.000 0.752 341 L CB -0.633 41.397 42.059 -0.047 0.000 0.899 341 L HN 0.234 nan 8.230 nan 0.000 0.433 342 A N 0.000 122.799 122.820 -0.035 0.000 2.254 342 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 342 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 342 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 342 A HN 0.000 nan 8.150 nan 0.000 0.486