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 2jbw_1_A DATA FIRST_RESID 8 DATA SEQUENCE KPEDEXDNWG RLILDGVSYS DXVGARDRPK EITWFDYWXS LANEYEQEAE DATA SEQUENCE RKVALGHDLS AGELLXSAAL CAQYAQFLWF DERRQKGQAR KVELYQKAAP DATA SEQUENCE LLSPPAERHE LVVDGIPXPV YVRIPEGPGP HPAVIXLGGL ESTKEESFQX DATA SEQUENCE ENLVLDRGXA TATFDGPGQG EXFEYKRIAG DYEKYTSAVV DLLTKLEAIR DATA SEQUENCE NDAIGVLGRS LGGNYALKSA ACEPRLAACI SWGGFSDLDY WDLETPLTKE DATA SEQUENCE SWKYVSKVDT LEEARLHVHA ALETRDVLSQ IACPTYILHG VHDEVPLSFV DATA SEQUENCE DTVLELVPAE HLNLVVEKDG DHCCHNLGIR PRLEXADWLY DVLVAGKKVA DATA SEQUENCE PTXKGWPLEH 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.562 176.600 -0.063 0.000 0.988 8 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 8 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 9 P HA -0.148 nan 4.420 nan 0.000 0.218 9 P C 1.098 178.298 177.300 -0.166 0.000 1.148 9 P CA 1.325 64.345 63.100 -0.133 0.000 0.822 9 P CB 0.478 32.098 31.700 -0.133 0.000 0.784 10 E N -0.040 120.096 120.200 -0.106 0.000 2.106 10 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 10 E C 1.534 178.089 176.600 -0.075 0.000 0.984 10 E CA 1.351 57.696 56.400 -0.092 0.000 0.806 10 E CB -0.761 28.947 29.700 0.013 0.000 0.750 10 E HN 0.180 nan 8.360 nan 0.000 0.458 11 D N 0.517 120.902 120.400 -0.026 0.000 2.183 11 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 11 D C 0.438 176.738 176.300 -0.000 0.000 0.969 11 D CA 0.490 54.507 54.000 0.027 0.000 0.842 11 D CB -0.130 40.696 40.800 0.043 0.000 0.957 11 D HN 0.357 nan 8.370 nan 0.000 0.484 15 N N 0.947 119.625 118.700 -0.037 0.000 2.602 15 N HA 0.067 4.807 4.740 -0.000 0.000 0.238 15 N C 0.962 176.462 175.510 -0.016 0.000 1.084 15 N CA -0.186 52.888 53.050 0.041 0.000 0.952 15 N CB 0.324 38.849 38.487 0.063 0.000 1.244 15 N HN 0.260 nan 8.380 nan 0.000 0.512 16 W N 2.878 124.193 121.300 0.025 0.000 2.333 16 W HA -0.014 4.646 4.660 -0.000 0.000 0.316 16 W C 2.313 178.835 176.519 0.005 0.000 1.215 16 W CA 1.569 58.932 57.345 0.029 0.000 1.278 16 W CB -0.707 28.797 29.460 0.073 0.000 1.154 16 W HN 0.593 nan 8.180 nan 0.000 0.486 17 G N 0.170 109.129 108.800 0.265 0.000 2.514 17 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.217 17 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.217 17 G C 1.555 176.473 174.900 0.030 0.000 1.198 17 G CA 1.543 46.745 45.100 0.171 0.000 0.780 17 G HN 0.220 nan 8.290 nan 0.000 0.565 18 R N -0.355 120.068 120.500 -0.127 0.000 2.097 18 R HA -0.079 4.261 4.340 -0.000 0.000 0.236 18 R C 2.632 178.706 176.300 -0.376 0.000 1.135 18 R CA 1.698 57.493 56.100 -0.509 0.000 0.934 18 R CB -0.476 29.497 30.300 -0.545 0.000 0.846 18 R HN 0.322 nan 8.270 nan 0.000 0.431 19 L N 0.835 121.802 121.223 -0.428 0.000 2.046 19 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 19 L C 2.373 179.078 176.870 -0.275 0.000 1.077 19 L CA 1.387 55.871 54.840 -0.594 0.000 0.747 19 L CB -0.412 41.181 42.059 -0.776 0.000 0.896 19 L HN 0.298 nan 8.230 nan 0.000 0.432 20 I N -0.913 119.597 120.570 -0.100 0.000 2.202 20 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 20 I C 2.435 178.573 176.117 0.034 0.000 1.091 20 I CA 1.431 62.750 61.300 0.032 0.000 1.368 20 I CB -0.862 37.238 38.000 0.166 0.000 1.058 20 I HN 0.245 nan 8.210 nan 0.000 0.410 21 L N 0.438 121.683 121.223 0.036 0.000 2.131 21 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 21 L C 1.896 178.806 176.870 0.067 0.000 1.092 21 L CA 1.202 56.085 54.840 0.072 0.000 0.759 21 L CB -0.569 41.568 42.059 0.130 0.000 0.903 21 L HN 0.228 nan 8.230 nan 0.000 0.435 22 D N -0.502 119.908 120.400 0.017 0.000 2.323 22 D HA 0.035 4.675 4.640 -0.000 0.000 0.209 22 D C 1.599 177.941 176.300 0.069 0.000 0.973 22 D CA 1.156 55.188 54.000 0.053 0.000 0.874 22 D CB 0.602 41.422 40.800 0.034 0.000 0.930 22 D HN 0.394 nan 8.370 nan 0.000 0.521 23 G N -0.362 108.457 108.800 0.032 0.000 2.205 23 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.180 23 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.180 23 G C 0.240 175.138 174.900 -0.003 0.000 1.004 23 G CA -0.023 45.107 45.100 0.050 0.000 0.670 23 G HN 0.201 nan 8.290 nan 0.000 0.496 24 V N 1.858 121.736 119.914 -0.060 0.000 2.585 24 V HA 0.448 4.568 4.120 -0.000 0.000 0.296 24 V C 1.459 177.568 176.094 0.026 0.000 1.035 24 V CA 0.747 63.002 62.300 -0.075 0.000 1.084 24 V CB 1.437 33.108 31.823 -0.253 0.000 0.953 24 V HN 0.636 nan 8.190 nan 0.000 0.483 25 S N 3.789 119.540 115.700 0.085 0.000 2.525 25 S HA 0.010 4.480 4.470 -0.000 0.000 0.285 25 S C 0.822 175.533 174.600 0.185 0.000 1.283 25 S CA -0.152 58.136 58.200 0.147 0.000 1.072 25 S CB -0.020 63.284 63.200 0.174 0.000 0.867 25 S HN 0.690 nan 8.310 nan 0.000 0.492 26 Y N 5.079 125.454 120.300 0.124 0.000 2.128 26 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 26 Y C 2.554 178.561 175.900 0.179 0.000 1.154 26 Y CA 2.578 60.790 58.100 0.187 0.000 1.149 26 Y CB -0.828 37.749 38.460 0.195 0.000 0.976 26 Y HN 0.882 nan 8.280 nan 0.000 0.505 27 S N -0.252 115.571 115.700 0.206 0.000 2.374 27 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 27 S C 0.876 175.468 174.600 -0.012 0.000 1.037 27 S CA 1.114 59.363 58.200 0.082 0.000 1.024 27 S CB -0.789 62.488 63.200 0.128 0.000 0.861 27 S HN 0.442 nan 8.310 nan 0.000 0.456 31 G N 0.210 108.898 108.800 -0.188 0.000 2.471 31 G HA2 0.013 3.973 3.960 -0.000 0.000 0.219 31 G HA3 0.013 3.973 3.960 -0.000 0.000 0.219 31 G C 1.482 175.955 174.900 -0.713 0.000 1.125 31 G CA 1.581 46.533 45.100 -0.246 0.000 0.775 31 G HN 0.721 nan 8.290 nan 0.000 0.548 32 A N 0.728 123.000 122.820 -0.913 0.000 1.854 32 A HA 0.089 4.409 4.320 -0.000 0.000 0.214 32 A C 2.295 179.610 177.584 -0.449 0.000 1.192 32 A CA 1.572 52.890 52.037 -1.198 0.000 0.611 32 A CB -0.465 18.011 19.000 -0.874 0.000 0.832 32 A HN 0.290 nan 8.150 nan 0.000 0.442 33 R N -0.192 120.210 120.500 -0.165 0.000 2.091 33 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 33 R C 0.248 176.534 176.300 -0.024 0.000 1.136 33 R CA 1.853 57.975 56.100 0.036 0.000 0.959 33 R CB -0.264 30.169 30.300 0.220 0.000 0.856 33 R HN 0.425 nan 8.270 nan 0.000 0.437 34 D N 0.703 121.049 120.400 -0.089 0.000 2.325 34 D HA -0.020 4.620 4.640 -0.000 0.000 0.225 34 D C 0.049 176.277 176.300 -0.121 0.000 1.096 34 D CA 0.046 54.001 54.000 -0.075 0.000 0.844 34 D CB -0.100 40.671 40.800 -0.049 0.000 0.925 34 D HN 0.363 nan 8.370 nan 0.000 0.513 35 R N 1.110 121.480 120.500 -0.216 0.000 2.756 35 R HA 0.207 4.547 4.340 -0.000 0.000 0.264 35 R C -2.434 173.819 176.300 -0.079 0.000 1.026 35 R CA -0.937 55.040 56.100 -0.205 0.000 1.121 35 R CB -0.688 29.403 30.300 -0.347 0.000 0.999 35 R HN -0.235 nan 8.270 nan 0.000 0.449 36 P HA 0.058 nan 4.420 nan 0.000 0.267 36 P C -0.464 176.840 177.300 0.007 0.000 1.205 36 P CA -0.188 62.905 63.100 -0.012 0.000 0.765 36 P CB 0.687 32.385 31.700 -0.004 0.000 0.828 37 K N 2.342 122.753 120.400 0.018 0.000 2.218 37 K HA -0.202 4.118 4.320 -0.000 0.000 0.205 37 K C 1.670 178.302 176.600 0.054 0.000 1.046 37 K CA 1.362 57.672 56.287 0.039 0.000 0.933 37 K CB -0.217 32.304 32.500 0.036 0.000 0.728 37 K HN 0.583 nan 8.250 nan 0.000 0.454 38 E N 0.804 121.030 120.200 0.044 0.000 2.418 38 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 38 E C 0.248 176.888 176.600 0.067 0.000 1.026 38 E CA 0.561 56.992 56.400 0.053 0.000 0.862 38 E CB -0.071 29.652 29.700 0.038 0.000 0.799 38 E HN 0.311 nan 8.360 nan 0.000 0.518 39 I N 1.895 122.503 120.570 0.063 0.000 2.331 39 I HA 0.092 4.262 4.170 -0.000 0.000 0.292 39 I C 0.354 176.542 176.117 0.119 0.000 0.998 39 I CA -0.421 60.924 61.300 0.076 0.000 1.267 39 I CB 1.738 39.769 38.000 0.051 0.000 1.386 39 I HN -0.143 nan 8.210 nan 0.000 0.476 40 T N 5.633 120.288 114.554 0.168 0.000 2.899 40 T HA 0.016 4.366 4.350 -0.000 0.000 0.284 40 T C 0.873 175.752 174.700 0.298 0.000 1.004 40 T CA -0.231 62.038 62.100 0.280 0.000 1.043 40 T CB 0.904 69.986 68.868 0.357 0.000 1.013 40 T HN 0.658 nan 8.240 nan 0.000 0.518 41 W N 4.116 125.561 121.300 0.242 0.000 2.317 41 W HA -0.223 4.437 4.660 -0.000 0.000 0.318 41 W C 1.605 178.227 176.519 0.171 0.000 1.227 41 W CA 1.304 58.806 57.345 0.262 0.000 1.269 41 W CB -0.804 28.911 29.460 0.425 0.000 1.155 41 W HN 0.844 nan 8.180 nan 0.000 0.484 42 F N 2.443 122.275 119.950 -0.196 0.000 2.027 42 F HA -0.327 4.200 4.527 -0.000 0.000 0.297 42 F C 2.298 177.955 175.800 -0.238 0.000 1.129 42 F CA 2.889 60.565 58.000 -0.540 0.000 1.195 42 F CB -0.849 37.351 39.000 -1.334 0.000 0.960 42 F HN -0.208 nan 8.300 nan 0.000 0.485 43 D N -1.241 119.178 120.400 0.032 0.000 2.178 43 D HA -0.233 4.407 4.640 -0.000 0.000 0.201 43 D C 1.955 178.173 176.300 -0.135 0.000 0.980 43 D CA 1.410 55.402 54.000 -0.013 0.000 0.842 43 D CB -0.772 40.071 40.800 0.072 0.000 0.948 43 D HN 0.453 nan 8.370 nan 0.000 0.472 44 Y N 0.271 120.407 120.300 -0.273 0.000 2.097 44 Y HA -0.160 4.390 4.550 -0.000 0.000 0.282 44 Y C 0.782 176.350 175.900 -0.553 0.000 1.152 44 Y CA 1.109 58.929 58.100 -0.467 0.000 1.136 44 Y CB -0.348 37.717 38.460 -0.657 0.000 0.975 44 Y HN -0.096 nan 8.280 nan 0.000 0.498 48 L N 2.079 123.062 121.223 -0.400 0.000 2.109 48 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 48 L C 2.647 179.438 176.870 -0.132 0.000 1.086 48 L CA 1.545 56.164 54.840 -0.368 0.000 0.760 48 L CB -0.391 41.432 42.059 -0.393 0.000 0.910 48 L HN 0.466 nan 8.230 nan 0.000 0.437 49 A N -0.062 122.739 122.820 -0.031 0.000 1.969 49 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 49 A C 1.986 179.573 177.584 0.006 0.000 1.169 49 A CA 1.549 53.620 52.037 0.057 0.000 0.635 49 A CB -0.441 18.548 19.000 -0.018 0.000 0.810 49 A HN 0.411 nan 8.150 nan 0.000 0.445 50 N N -0.101 118.557 118.700 -0.070 0.000 2.084 50 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 50 N C 1.734 177.193 175.510 -0.084 0.000 1.030 50 N CA 1.531 54.537 53.050 -0.073 0.000 0.849 50 N CB -0.468 37.963 38.487 -0.094 0.000 1.012 50 N HN 0.729 nan 8.380 nan 0.000 0.423 51 E N -0.242 119.864 120.200 -0.157 0.000 2.058 51 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 51 E C 1.576 178.069 176.600 -0.177 0.000 0.997 51 E CA 1.090 57.361 56.400 -0.215 0.000 0.801 51 E CB -0.098 29.389 29.700 -0.355 0.000 0.746 51 E HN 0.330 nan 8.360 nan 0.000 0.450 52 Y N 0.989 121.235 120.300 -0.090 0.000 2.165 52 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 52 Y C 2.377 178.238 175.900 -0.066 0.000 1.155 52 Y CA 1.759 59.814 58.100 -0.074 0.000 1.164 52 Y CB -0.498 37.916 38.460 -0.076 0.000 0.978 52 Y HN 0.243 nan 8.280 nan 0.000 0.513 53 E N -0.042 120.210 120.200 0.086 0.000 2.072 53 E HA -0.255 4.095 4.350 -0.000 0.000 0.191 53 E C 2.007 178.611 176.600 0.007 0.000 0.985 53 E CA 1.379 57.796 56.400 0.028 0.000 0.801 53 E CB -0.087 29.614 29.700 0.002 0.000 0.750 53 E HN 0.565 nan 8.360 nan 0.000 0.452 54 Q N 0.054 119.847 119.800 -0.012 0.000 2.061 54 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 54 Q C 2.208 178.202 176.000 -0.010 0.000 0.984 54 Q CA 1.512 57.302 55.803 -0.022 0.000 0.846 54 Q CB -0.011 28.701 28.738 -0.043 0.000 0.902 54 Q HN 0.276 nan 8.270 nan 0.000 0.421 55 E N 0.260 120.459 120.200 -0.003 0.000 2.153 55 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 55 E C 1.861 178.480 176.600 0.032 0.000 0.988 55 E CA 1.135 57.544 56.400 0.015 0.000 0.811 55 E CB -0.134 29.582 29.700 0.027 0.000 0.746 55 E HN 0.362 nan 8.360 nan 0.000 0.466 56 A N 1.200 124.040 122.820 0.033 0.000 1.968 56 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 56 A C 1.978 179.567 177.584 0.007 0.000 1.169 56 A CA 1.035 53.085 52.037 0.022 0.000 0.638 56 A CB -0.261 18.743 19.000 0.007 0.000 0.812 56 A HN 0.173 nan 8.150 nan 0.000 0.446 57 E N -0.357 119.843 120.200 -0.000 0.000 2.106 57 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 57 E C 2.253 178.847 176.600 -0.010 0.000 0.984 57 E CA 0.878 57.272 56.400 -0.009 0.000 0.806 57 E CB -0.146 29.546 29.700 -0.012 0.000 0.750 57 E HN 0.515 nan 8.360 nan 0.000 0.458 58 R N 0.703 121.201 120.500 -0.003 0.000 2.096 58 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 58 R C 2.205 178.505 176.300 0.001 0.000 1.127 58 R CA 0.939 57.038 56.100 -0.002 0.000 0.968 58 R CB 0.067 30.373 30.300 0.010 0.000 0.861 58 R HN -0.034 nan 8.270 nan 0.000 0.440 59 K N 0.213 120.630 120.400 0.029 0.000 2.062 59 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 59 K C 2.121 178.711 176.600 -0.015 0.000 1.051 59 K CA 0.898 57.224 56.287 0.064 0.000 0.941 59 K CB -0.395 32.171 32.500 0.110 0.000 0.719 59 K HN 0.046 nan 8.250 nan 0.000 0.440 60 V N 1.923 121.827 119.914 -0.016 0.000 2.332 60 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 60 V C 2.462 178.518 176.094 -0.062 0.000 1.055 60 V CA 2.043 64.322 62.300 -0.034 0.000 1.038 60 V CB -0.838 30.970 31.823 -0.025 0.000 0.651 60 V HN 0.295 nan 8.190 nan 0.000 0.450 61 A N -0.770 122.013 122.820 -0.061 0.000 2.019 61 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 61 A C 1.833 179.348 177.584 -0.115 0.000 1.164 61 A CA 1.577 53.572 52.037 -0.070 0.000 0.644 61 A CB -0.319 18.651 19.000 -0.050 0.000 0.805 61 A HN 0.462 nan 8.150 nan 0.000 0.449 62 L N -1.614 119.491 121.223 -0.197 0.000 2.728 62 L HA 0.345 4.685 4.340 -0.000 0.000 0.238 62 L C 1.594 178.163 176.870 -0.501 0.000 1.143 62 L CA 0.842 55.466 54.840 -0.359 0.000 0.937 62 L CB -0.125 41.648 42.059 -0.478 0.000 1.225 62 L HN 0.551 nan 8.230 nan 0.000 0.507 63 G N -0.747 107.881 108.800 -0.286 0.000 2.162 63 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 63 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 63 G C 0.422 175.271 174.900 -0.085 0.000 0.976 63 G CA 0.305 45.305 45.100 -0.167 0.000 0.655 63 G HN 0.583 nan 8.290 nan 0.000 0.533 64 H N 0.919 119.987 119.070 -0.004 0.000 2.799 64 H HA 0.302 4.858 4.556 -0.000 0.000 0.225 64 H C 1.039 176.363 175.328 -0.006 0.000 1.904 64 H CA -0.465 55.582 56.048 -0.002 0.000 1.344 64 H CB 0.420 30.181 29.762 -0.001 0.000 1.744 64 H HN 0.139 nan 8.280 nan 0.000 0.542 65 D N 0.811 121.261 120.400 0.084 0.000 2.149 65 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 65 D C 1.979 178.301 176.300 0.036 0.000 0.990 65 D CA 0.722 54.745 54.000 0.039 0.000 0.839 65 D CB 0.173 40.986 40.800 0.021 0.000 0.948 65 D HN 0.385 nan 8.370 nan 0.000 0.460 66 L N 0.470 121.722 121.223 0.049 0.000 2.093 66 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 66 L C 2.099 178.985 176.870 0.026 0.000 1.085 66 L CA 1.390 56.251 54.840 0.035 0.000 0.755 66 L CB -0.297 41.784 42.059 0.036 0.000 0.904 66 L HN -0.149 nan 8.230 nan 0.000 0.435 67 S N -0.393 115.328 115.700 0.035 0.000 2.406 67 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 67 S C 2.093 176.702 174.600 0.015 0.000 1.020 67 S CA 0.848 59.062 58.200 0.023 0.000 0.965 67 S CB -0.441 62.773 63.200 0.024 0.000 0.798 67 S HN 0.621 nan 8.310 nan 0.000 0.488 68 A N 1.685 124.520 122.820 0.024 0.000 1.902 68 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 68 A C 2.308 179.866 177.584 -0.045 0.000 1.181 68 A CA 1.743 53.781 52.037 0.001 0.000 0.623 68 A CB -1.390 17.613 19.000 0.005 0.000 0.818 68 A HN 0.512 nan 8.150 nan 0.000 0.443 69 G N -0.665 108.102 108.800 -0.056 0.000 2.404 69 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 69 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 69 G C 1.419 176.215 174.900 -0.173 0.000 1.174 69 G CA 0.881 45.913 45.100 -0.113 0.000 0.780 69 G HN 0.489 nan 8.290 nan 0.000 0.537 70 E N 0.274 120.403 120.200 -0.118 0.000 2.110 70 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 70 E C 2.631 179.119 176.600 -0.187 0.000 0.988 70 E CA 0.512 56.824 56.400 -0.147 0.000 0.804 70 E CB -0.154 29.519 29.700 -0.045 0.000 0.745 70 E HN 0.432 nan 8.360 nan 0.000 0.458 71 L N 0.308 121.458 121.223 -0.122 0.000 2.179 71 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 71 L C 1.174 177.960 176.870 -0.141 0.000 1.096 71 L CA 0.008 54.785 54.840 -0.106 0.000 0.779 71 L CB -0.127 41.953 42.059 0.035 0.000 0.922 71 L HN 0.079 nan 8.230 nan 0.000 0.443 75 A N 2.177 124.832 122.820 -0.275 0.000 1.858 75 A HA 0.231 4.551 4.320 -0.000 0.000 0.216 75 A C 2.259 179.799 177.584 -0.073 0.000 1.190 75 A CA 2.291 54.301 52.037 -0.046 0.000 0.617 75 A CB -1.275 17.728 19.000 0.004 0.000 0.827 75 A HN 0.809 nan 8.150 nan 0.000 0.443 76 A N -0.310 122.451 122.820 -0.100 0.000 1.892 76 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 76 A C 2.209 179.717 177.584 -0.126 0.000 1.188 76 A CA 1.773 53.760 52.037 -0.084 0.000 0.631 76 A CB -0.741 18.239 19.000 -0.035 0.000 0.822 76 A HN 0.496 nan 8.150 nan 0.000 0.447 77 L N -1.020 120.119 121.223 -0.140 0.000 2.093 77 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 77 L C 2.694 179.481 176.870 -0.139 0.000 1.085 77 L CA 1.115 55.874 54.840 -0.136 0.000 0.755 77 L CB -0.600 41.407 42.059 -0.087 0.000 0.904 77 L HN 0.509 nan 8.230 nan 0.000 0.435 78 C N -0.420 118.827 119.300 -0.089 0.000 2.425 78 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 78 C C 3.110 178.033 174.990 -0.110 0.000 1.280 78 C CA 0.706 59.722 59.018 -0.004 0.000 1.744 78 C CB -1.009 26.851 27.740 0.200 0.000 1.989 78 C HN 0.615 nan 8.230 nan 0.000 0.491 79 A N 0.292 123.030 122.820 -0.136 0.000 1.855 79 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 79 A C 2.079 179.529 177.584 -0.223 0.000 1.191 79 A CA 2.011 53.936 52.037 -0.186 0.000 0.613 79 A CB -0.843 18.078 19.000 -0.132 0.000 0.829 79 A HN 0.572 nan 8.150 nan 0.000 0.442 80 Q N -0.919 118.727 119.800 -0.256 0.000 2.096 80 Q HA -0.235 4.105 4.340 -0.000 0.000 0.208 80 Q C 1.581 177.288 176.000 -0.488 0.000 0.993 80 Q CA 2.506 58.080 55.803 -0.381 0.000 0.862 80 Q CB -0.653 27.765 28.738 -0.534 0.000 0.915 80 Q HN 0.697 nan 8.270 nan 0.000 0.416 81 Y N -0.511 119.523 120.300 -0.444 0.000 2.519 81 Y HA 0.268 4.818 4.550 -0.000 0.000 0.287 81 Y C 2.124 177.904 175.900 -0.200 0.000 1.128 81 Y CA 0.455 58.192 58.100 -0.606 0.000 1.282 81 Y CB -0.512 37.329 38.460 -1.030 0.000 1.027 81 Y HN 0.286 nan 8.280 nan 0.000 0.551 82 A N 0.515 123.222 122.820 -0.188 0.000 1.908 82 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 82 A C 1.996 179.686 177.584 0.176 0.000 1.181 82 A CA 2.285 54.255 52.037 -0.113 0.000 0.627 82 A CB -0.511 18.138 19.000 -0.584 0.000 0.818 82 A HN 0.520 nan 8.150 nan 0.000 0.445 83 Q N -1.204 118.668 119.800 0.119 0.000 2.317 83 Q HA 0.163 4.503 4.340 -0.000 0.000 0.220 83 Q C 1.329 177.423 176.000 0.158 0.000 0.873 83 Q CA 0.726 56.666 55.803 0.229 0.000 0.936 83 Q CB -0.729 28.111 28.738 0.170 0.000 1.105 83 Q HN 0.644 nan 8.270 nan 0.000 0.520 84 F N 0.596 120.486 119.950 -0.099 0.000 2.269 84 F HA 0.159 4.686 4.527 -0.000 0.000 0.301 84 F C 0.650 176.297 175.800 -0.254 0.000 1.082 84 F CA 0.731 58.611 58.000 -0.200 0.000 1.360 84 F CB -0.244 38.596 39.000 -0.266 0.000 1.041 84 F HN 0.066 nan 8.300 nan 0.000 0.512 85 L N -0.166 120.641 121.223 -0.694 0.000 3.255 85 L HA 0.227 4.567 4.340 -0.000 0.000 0.293 85 L C -0.591 175.767 176.870 -0.854 0.000 1.302 85 L CA -0.093 54.217 54.840 -0.883 0.000 0.977 85 L CB 0.001 41.514 42.059 -0.911 0.000 1.390 85 L HN 0.246 nan 8.230 nan 0.000 0.588 86 W N -0.242 120.432 121.300 -1.043 0.000 2.551 86 W HA 0.326 4.986 4.660 -0.000 0.000 0.330 86 W C -0.565 175.282 176.519 -1.120 0.000 1.063 86 W CA -0.308 56.591 57.345 -0.744 0.000 1.222 86 W CB 1.858 31.185 29.460 -0.222 0.000 1.349 86 W HN 0.066 nan 8.180 nan 0.000 0.536 87 F N 0.851 120.571 119.950 -0.384 0.000 2.856 87 F HA 0.015 4.542 4.527 -0.000 0.000 0.338 87 F C 0.966 176.639 175.800 -0.212 0.000 1.100 87 F CA -0.462 57.317 58.000 -0.369 0.000 1.150 87 F CB -0.235 38.552 39.000 -0.355 0.000 1.101 87 F HN 0.115 nan 8.300 nan 0.000 0.548 88 D N 0.340 120.685 120.400 -0.091 0.000 2.403 88 D HA -0.028 4.612 4.640 -0.000 0.000 0.278 88 D C 1.553 177.886 176.300 0.055 0.000 1.230 88 D CA 0.047 54.041 54.000 -0.011 0.000 1.062 88 D CB 0.029 40.797 40.800 -0.054 0.000 1.119 88 D HN 0.132 nan 8.370 nan 0.000 0.557 89 E N 0.019 120.248 120.200 0.049 0.000 2.268 89 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 89 E C 1.677 178.295 176.600 0.029 0.000 0.995 89 E CA 0.745 57.179 56.400 0.056 0.000 0.836 89 E CB -0.328 29.400 29.700 0.047 0.000 0.763 89 E HN 0.413 nan 8.360 nan 0.000 0.491 90 R N 0.665 121.135 120.500 -0.049 0.000 2.189 90 R HA 0.013 4.353 4.340 -0.000 0.000 0.218 90 R C 2.359 178.592 176.300 -0.111 0.000 1.074 90 R CA 1.139 57.110 56.100 -0.216 0.000 0.991 90 R CB -0.422 29.412 30.300 -0.776 0.000 0.883 90 R HN 0.078 nan 8.270 nan 0.000 0.457 91 R N 2.097 122.603 120.500 0.010 0.000 2.113 91 R HA -0.254 4.086 4.340 -0.000 0.000 0.244 91 R C 2.023 178.403 176.300 0.133 0.000 1.142 91 R CA 2.384 58.538 56.100 0.090 0.000 0.953 91 R CB -0.505 29.778 30.300 -0.028 0.000 0.860 91 R HN 0.531 nan 8.270 nan 0.000 0.438 92 Q N -0.206 119.680 119.800 0.143 0.000 2.124 92 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 92 Q C 1.641 177.726 176.000 0.142 0.000 0.977 92 Q CA 1.713 57.611 55.803 0.159 0.000 0.850 92 Q CB -0.236 28.604 28.738 0.169 0.000 0.901 92 Q HN 0.268 nan 8.270 nan 0.000 0.429 93 K N 1.258 121.747 120.400 0.147 0.000 2.057 93 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 93 K C 2.230 178.938 176.600 0.181 0.000 1.050 93 K CA 1.339 57.718 56.287 0.155 0.000 0.935 93 K CB -0.669 31.926 32.500 0.159 0.000 0.715 93 K HN 0.426 nan 8.250 nan 0.000 0.439 94 G N 0.975 109.954 108.800 0.298 0.000 2.446 94 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.217 94 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.217 94 G C 1.598 176.538 174.900 0.067 0.000 1.168 94 G CA 1.182 46.391 45.100 0.182 0.000 0.771 94 G HN 0.323 nan 8.290 nan 0.000 0.551 95 Q N 0.984 120.840 119.800 0.092 0.000 2.050 95 Q HA 0.096 4.436 4.340 -0.000 0.000 0.202 95 Q C 2.618 178.654 176.000 0.060 0.000 0.980 95 Q CA 2.275 58.113 55.803 0.060 0.000 0.840 95 Q CB -0.776 28.013 28.738 0.085 0.000 0.898 95 Q HN 0.358 nan 8.270 nan 0.000 0.424 96 A N 0.771 123.639 122.820 0.081 0.000 1.908 96 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 96 A C 2.221 179.838 177.584 0.054 0.000 1.181 96 A CA 1.574 53.657 52.037 0.076 0.000 0.627 96 A CB -0.607 18.442 19.000 0.082 0.000 0.818 96 A HN 0.343 nan 8.150 nan 0.000 0.445 97 R N -0.212 120.310 120.500 0.037 0.000 2.083 97 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 97 R C 2.356 178.654 176.300 -0.003 0.000 1.137 97 R CA 1.867 57.972 56.100 0.008 0.000 0.951 97 R CB -0.521 29.765 30.300 -0.023 0.000 0.851 97 R HN 0.723 nan 8.270 nan 0.000 0.434 98 K N 0.578 120.967 120.400 -0.019 0.000 2.044 98 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 98 K C 2.031 178.641 176.600 0.016 0.000 1.049 98 K CA 1.735 58.003 56.287 -0.032 0.000 0.927 98 K CB -0.125 32.330 32.500 -0.074 0.000 0.713 98 K HN -0.033 nan 8.250 nan 0.000 0.443 99 V N 2.593 122.532 119.914 0.041 0.000 2.252 99 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 99 V C 2.449 178.611 176.094 0.115 0.000 1.056 99 V CA 2.459 64.813 62.300 0.090 0.000 1.022 99 V CB -0.736 31.150 31.823 0.104 0.000 0.641 99 V HN 0.624 nan 8.190 nan 0.000 0.445 100 E N -0.104 120.143 120.200 0.080 0.000 2.208 100 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 100 E C 2.173 178.799 176.600 0.042 0.000 0.988 100 E CA 1.177 57.617 56.400 0.067 0.000 0.828 100 E CB -0.343 29.387 29.700 0.050 0.000 0.763 100 E HN 0.544 nan 8.360 nan 0.000 0.478 101 L N -0.063 121.179 121.223 0.031 0.000 2.027 101 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 101 L C 2.608 179.470 176.870 -0.012 0.000 1.074 101 L CA 1.371 56.211 54.840 -0.000 0.000 0.745 101 L CB -0.447 41.604 42.059 -0.014 0.000 0.898 101 L HN 0.169 nan 8.230 nan 0.000 0.433 102 Y N 0.599 120.837 120.300 -0.103 0.000 2.293 102 Y HA -0.262 4.288 4.550 -0.000 0.000 0.291 102 Y C 2.617 178.423 175.900 -0.158 0.000 1.137 102 Y CA 1.455 59.457 58.100 -0.163 0.000 1.202 102 Y CB -0.115 38.230 38.460 -0.192 0.000 0.990 102 Y HN 0.195 nan 8.280 nan 0.000 0.537 103 Q N 0.030 119.826 119.800 -0.007 0.000 2.135 103 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 103 Q C 2.116 178.073 176.000 -0.072 0.000 0.981 103 Q CA 1.815 57.631 55.803 0.022 0.000 0.856 103 Q CB -0.090 28.731 28.738 0.138 0.000 0.902 103 Q HN 0.474 nan 8.270 nan 0.000 0.425 104 K N -0.008 120.339 120.400 -0.088 0.000 2.062 104 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 104 K C 2.106 178.608 176.600 -0.164 0.000 1.051 104 K CA 0.933 57.164 56.287 -0.093 0.000 0.941 104 K CB -0.079 32.383 32.500 -0.063 0.000 0.719 104 K HN 0.113 nan 8.250 nan 0.000 0.440 105 A N 1.716 124.376 122.820 -0.266 0.000 1.902 105 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 105 A C 2.389 179.742 177.584 -0.385 0.000 1.181 105 A CA 1.811 53.647 52.037 -0.336 0.000 0.623 105 A CB -0.667 18.076 19.000 -0.429 0.000 0.818 105 A HN 0.320 nan 8.150 nan 0.000 0.443 106 A N 0.391 122.878 122.820 -0.556 0.000 1.917 106 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 106 A C 0.369 177.860 177.584 -0.156 0.000 1.182 106 A CA 1.930 53.681 52.037 -0.477 0.000 0.633 106 A CB -1.542 17.122 19.000 -0.561 0.000 0.819 106 A HN 0.534 nan 8.150 nan 0.000 0.448 107 P HA -0.020 nan 4.420 nan 0.000 0.229 107 P C 1.098 178.377 177.300 -0.036 0.000 1.160 107 P CA 0.710 63.791 63.100 -0.032 0.000 0.777 107 P CB -0.074 31.615 31.700 -0.018 0.000 0.814 108 L N -1.657 119.525 121.223 -0.068 0.000 2.509 108 L HA 0.059 4.399 4.340 -0.000 0.000 0.222 108 L C 0.966 177.819 176.870 -0.029 0.000 1.123 108 L CA -0.247 54.564 54.840 -0.048 0.000 0.856 108 L CB -0.471 41.550 42.059 -0.064 0.000 0.985 108 L HN -0.065 nan 8.230 nan 0.000 0.456 109 L N -0.379 120.826 121.223 -0.031 0.000 2.482 109 L HA 0.039 4.379 4.340 -0.000 0.000 0.273 109 L C 0.695 177.608 176.870 0.072 0.000 1.228 109 L CA 0.704 55.571 54.840 0.045 0.000 0.827 109 L CB 0.726 42.839 42.059 0.089 0.000 1.099 109 L HN -0.135 nan 8.230 nan 0.000 0.494 110 S N 3.089 118.856 115.700 0.111 0.000 2.653 110 S HA 0.595 5.065 4.470 -0.000 0.000 0.272 110 S C -2.341 172.296 174.600 0.062 0.000 1.221 110 S CA -1.151 57.092 58.200 0.072 0.000 1.149 110 S CB 0.392 63.627 63.200 0.058 0.000 1.029 110 S HN 0.474 nan 8.310 nan 0.000 0.481 111 P HA 0.427 nan 4.420 nan 0.000 0.276 111 P C -2.920 174.419 177.300 0.066 0.000 1.244 111 P CA -1.749 61.376 63.100 0.042 0.000 0.801 111 P CB -0.098 31.611 31.700 0.016 0.000 1.006 112 P HA 0.046 nan 4.420 nan 0.000 0.267 112 P C -0.616 176.742 177.300 0.098 0.000 1.200 112 P CA 0.121 63.256 63.100 0.058 0.000 0.772 112 P CB 0.285 32.012 31.700 0.044 0.000 0.855 113 A N 3.239 126.124 122.820 0.110 0.000 2.269 113 A HA 0.317 4.637 4.320 -0.000 0.000 0.302 113 A C 0.082 177.861 177.584 0.324 0.000 1.266 113 A CA -0.432 51.742 52.037 0.229 0.000 0.894 113 A CB -0.196 18.920 19.000 0.193 0.000 1.147 113 A HN 0.484 nan 8.150 nan 0.000 0.537 114 E N 1.459 121.839 120.200 0.299 0.000 2.197 114 E HA 0.354 4.704 4.350 -0.000 0.000 0.281 114 E C -0.129 176.510 176.600 0.066 0.000 0.995 114 E CA -0.486 56.012 56.400 0.164 0.000 0.808 114 E CB 1.486 31.241 29.700 0.091 0.000 1.093 114 E HN 0.619 nan 8.360 nan 0.000 0.394 115 R N 2.384 122.786 120.500 -0.164 0.000 2.234 115 R HA 0.194 4.534 4.340 -0.000 0.000 0.324 115 R C -0.969 175.083 176.300 -0.414 0.000 1.054 115 R CA -0.370 55.471 56.100 -0.431 0.000 0.912 115 R CB 0.243 30.326 30.300 -0.362 0.000 1.030 115 R HN 0.563 nan 8.270 nan 0.000 0.455 116 H N 2.007 120.957 119.070 -0.200 0.000 2.539 116 H HA 0.187 4.743 4.556 -0.000 0.000 0.332 116 H C -0.805 174.454 175.328 -0.116 0.000 1.031 116 H CA -0.577 55.404 56.048 -0.112 0.000 1.206 116 H CB 1.544 31.264 29.762 -0.069 0.000 1.446 116 H HN 0.465 nan 8.280 nan 0.000 0.496 117 E N 3.543 123.738 120.200 -0.009 0.000 1.993 117 E HA 0.153 4.503 4.350 -0.000 0.000 0.271 117 E C -0.613 175.978 176.600 -0.015 0.000 1.008 117 E CA -0.627 55.757 56.400 -0.026 0.000 0.814 117 E CB 0.745 30.421 29.700 -0.040 0.000 1.098 117 E HN 0.230 nan 8.360 nan 0.000 0.407 118 L N 2.533 123.745 121.223 -0.018 0.000 2.399 118 L HA 0.392 4.732 4.340 -0.000 0.000 0.265 118 L C -0.242 176.600 176.870 -0.046 0.000 1.089 118 L CA -0.758 54.059 54.840 -0.038 0.000 0.802 118 L CB 1.605 43.628 42.059 -0.060 0.000 1.180 118 L HN 0.191 nan 8.230 nan 0.000 0.454 119 V N 2.162 122.040 119.914 -0.060 0.000 2.482 119 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 119 V C -0.638 175.407 176.094 -0.081 0.000 1.026 119 V CA -0.724 61.534 62.300 -0.070 0.000 0.856 119 V CB 1.952 33.736 31.823 -0.066 0.000 1.001 119 V HN 0.367 nan 8.190 nan 0.000 0.424 120 V N 3.827 123.694 119.914 -0.078 0.000 2.293 120 V HA 0.422 4.542 4.120 -0.000 0.000 0.275 120 V C 0.332 176.379 176.094 -0.079 0.000 1.021 120 V CA -0.312 61.924 62.300 -0.107 0.000 0.815 120 V CB 0.937 32.669 31.823 -0.152 0.000 1.025 120 V HN 1.043 nan 8.190 nan 0.000 0.448 121 D N 4.614 124.963 120.400 -0.085 0.000 2.737 121 D HA -0.180 4.460 4.640 -0.000 0.000 0.238 121 D C 1.280 177.553 176.300 -0.045 0.000 1.157 121 D CA 1.787 55.753 54.000 -0.058 0.000 0.694 121 D CB -1.001 39.769 40.800 -0.050 0.000 1.021 121 D HN 1.335 nan 8.370 nan 0.000 0.420 122 G N -0.111 108.654 108.800 -0.058 0.000 2.205 122 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.261 122 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.261 122 G C 0.561 175.388 174.900 -0.122 0.000 0.980 122 G CA 0.366 45.428 45.100 -0.063 0.000 0.632 122 G HN 0.602 nan 8.290 nan 0.000 0.533 123 I N 3.438 123.919 120.570 -0.149 0.000 2.328 123 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 123 I C -1.373 174.597 176.117 -0.245 0.000 1.012 123 I CA -2.441 58.681 61.300 -0.298 0.000 1.195 123 I CB 1.520 39.404 38.000 -0.194 0.000 1.350 123 I HN -0.091 nan 8.210 nan 0.000 0.464 127 V N 2.501 122.424 119.914 0.015 0.000 2.495 127 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 127 V C -0.966 175.143 176.094 0.025 0.000 1.031 127 V CA -0.603 61.759 62.300 0.105 0.000 0.871 127 V CB 1.553 33.419 31.823 0.072 0.000 0.988 127 V HN 0.475 nan 8.190 nan 0.000 0.432 128 Y N 2.978 123.428 120.300 0.250 0.000 2.331 128 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 128 Y C 0.022 176.064 175.900 0.236 0.000 0.992 128 Y CA -0.577 57.681 58.100 0.263 0.000 1.121 128 Y CB 2.085 40.732 38.460 0.311 0.000 1.184 128 Y HN 0.382 nan 8.280 nan 0.000 0.469 129 V N 5.296 125.440 119.914 0.383 0.000 2.540 129 V HA 0.559 4.679 4.120 -0.000 0.000 0.302 129 V C -0.515 175.718 176.094 0.232 0.000 1.035 129 V CA -1.145 61.310 62.300 0.259 0.000 0.873 129 V CB 1.877 33.805 31.823 0.174 0.000 0.992 129 V HN 0.668 nan 8.190 nan 0.000 0.428 130 R N 4.903 125.505 120.500 0.169 0.000 2.494 130 R HA 0.669 5.009 4.340 -0.000 0.000 0.305 130 R C -1.313 175.014 176.300 0.045 0.000 0.959 130 R CA -0.750 55.422 56.100 0.119 0.000 0.864 130 R CB 2.103 32.477 30.300 0.124 0.000 1.159 130 R HN 0.476 nan 8.270 nan 0.000 0.446 131 I N 4.056 124.627 120.570 0.001 0.000 2.404 131 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 131 I C -2.052 173.955 176.117 -0.183 0.000 0.992 131 I CA -2.898 58.335 61.300 -0.112 0.000 1.149 131 I CB 1.418 39.367 38.000 -0.086 0.000 1.315 131 I HN 0.260 nan 8.210 nan 0.000 0.446 132 P HA 0.096 nan 4.420 nan 0.000 0.272 132 P C -0.049 177.124 177.300 -0.212 0.000 1.254 132 P CA -0.264 62.679 63.100 -0.263 0.000 0.795 132 P CB 0.806 32.345 31.700 -0.267 0.000 1.022 133 E N -0.390 119.778 120.200 -0.053 0.000 2.371 133 E HA 0.387 4.737 4.350 -0.000 0.000 0.257 133 E C 0.631 177.282 176.600 0.086 0.000 1.134 133 E CA 0.178 56.586 56.400 0.013 0.000 0.919 133 E CB 0.083 29.798 29.700 0.024 0.000 1.025 133 E HN 0.651 nan 8.360 nan 0.000 0.438 134 G N 2.063 110.912 108.800 0.083 0.000 2.645 134 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.246 134 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.246 134 G C -2.227 172.767 174.900 0.156 0.000 1.322 134 G CA -0.442 44.719 45.100 0.101 0.000 0.898 134 G HN 0.562 nan 8.290 nan 0.000 0.573 135 P HA 0.575 nan 4.420 nan 0.000 0.275 135 P C 0.723 178.055 177.300 0.054 0.000 1.266 135 P CA 0.562 63.719 63.100 0.094 0.000 0.793 135 P CB 0.622 32.337 31.700 0.025 0.000 1.074 136 G N -0.941 107.817 108.800 -0.071 0.000 3.247 136 G HA2 0.604 4.564 3.960 -0.000 0.000 0.226 136 G HA3 0.604 4.564 3.960 -0.000 0.000 0.226 136 G C -2.495 172.268 174.900 -0.229 0.000 1.220 136 G CA -0.716 44.131 45.100 -0.421 0.000 0.875 136 G HN 0.489 nan 8.290 nan 0.000 0.606 137 P HA 0.327 nan 4.420 nan 0.000 0.274 137 P C -1.203 175.887 177.300 -0.350 0.000 1.260 137 P CA -0.058 62.942 63.100 -0.168 0.000 0.793 137 P CB 0.654 32.319 31.700 -0.059 0.000 1.048 138 H N -0.943 118.129 119.070 0.004 0.000 2.600 138 H HA 0.340 4.896 4.556 -0.000 0.000 0.357 138 H C -2.211 173.118 175.328 0.000 0.000 1.106 138 H CA -1.684 54.367 56.048 0.006 0.000 1.193 138 H CB 1.678 31.451 29.762 0.019 0.000 1.594 138 H HN 0.248 nan 8.280 nan 0.000 0.526 139 P HA 0.131 nan 4.420 nan 0.000 0.269 139 P C -0.903 176.446 177.300 0.082 0.000 1.217 139 P CA -0.043 63.092 63.100 0.057 0.000 0.783 139 P CB 0.700 32.411 31.700 0.018 0.000 0.898 140 A N 1.364 124.220 122.820 0.060 0.000 2.475 140 A HA 0.611 4.931 4.320 -0.000 0.000 0.301 140 A C -1.296 176.331 177.584 0.072 0.000 1.059 140 A CA -0.583 51.494 52.037 0.068 0.000 0.710 140 A CB 1.268 20.305 19.000 0.061 0.000 1.288 140 A HN 0.275 nan 8.150 nan 0.000 0.408 141 V N 3.779 123.745 119.914 0.087 0.000 2.357 141 V HA 0.326 4.446 4.120 -0.000 0.000 0.284 141 V C 0.242 176.416 176.094 0.133 0.000 1.018 141 V CA -0.177 62.187 62.300 0.106 0.000 0.841 141 V CB 0.824 32.709 31.823 0.102 0.000 0.991 141 V HN 0.798 nan 8.190 nan 0.000 0.437 145 G N 0.680 109.444 108.800 -0.060 0.000 2.588 145 G HA2 0.658 4.618 3.960 -0.000 0.000 0.278 145 G HA3 0.658 4.618 3.960 -0.000 0.000 0.278 145 G C 0.231 175.123 174.900 -0.014 0.000 1.307 145 G CA 0.419 45.491 45.100 -0.047 0.000 1.016 145 G HN 0.801 nan 8.290 nan 0.000 0.503 146 G N -1.864 106.918 108.800 -0.029 0.000 3.234 146 G HA2 0.397 4.357 3.960 -0.000 0.000 0.159 146 G HA3 0.397 4.357 3.960 -0.000 0.000 0.159 146 G C 0.835 175.727 174.900 -0.013 0.000 1.175 146 G CA -0.182 44.897 45.100 -0.036 0.000 0.900 146 G HN 0.501 nan 8.290 nan 0.000 0.621 147 L N 0.062 121.232 121.223 -0.088 0.000 1.989 147 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 147 L C 2.410 179.240 176.870 -0.066 0.000 1.071 147 L CA 2.654 57.404 54.840 -0.149 0.000 0.749 147 L CB -0.482 41.346 42.059 -0.385 0.000 0.890 147 L HN 0.668 nan 8.230 nan 0.000 0.431 148 E N -2.870 117.297 120.200 -0.054 0.000 2.474 148 E HA 0.197 4.547 4.350 -0.000 0.000 0.215 148 E C 0.662 177.236 176.600 -0.042 0.000 0.867 148 E CA 0.045 56.429 56.400 -0.026 0.000 1.135 148 E CB -0.141 29.570 29.700 0.019 0.000 1.147 148 E HN 0.094 nan 8.360 nan 0.000 0.534 149 S N 1.765 117.434 115.700 -0.051 0.000 2.544 149 S HA 0.232 4.702 4.470 -0.000 0.000 0.290 149 S C 0.294 174.841 174.600 -0.089 0.000 1.276 149 S CA 0.395 58.537 58.200 -0.097 0.000 1.075 149 S CB 0.189 63.335 63.200 -0.091 0.000 0.849 149 S HN 0.413 nan 8.310 nan 0.000 0.494 150 T N -0.334 114.146 114.554 -0.124 0.000 2.773 150 T HA 0.451 4.801 4.350 -0.000 0.000 0.278 150 T C 1.090 175.703 174.700 -0.145 0.000 1.011 150 T CA -1.096 60.938 62.100 -0.110 0.000 1.014 150 T CB 1.030 69.842 68.868 -0.094 0.000 1.293 150 T HN 0.497 nan 8.240 nan 0.000 0.554 151 K N 0.189 120.501 120.400 -0.147 0.000 2.211 151 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 151 K C 1.337 177.707 176.600 -0.383 0.000 1.047 151 K CA 1.739 57.922 56.287 -0.173 0.000 0.935 151 K CB -0.364 32.096 32.500 -0.067 0.000 0.728 151 K HN 0.567 nan 8.250 nan 0.000 0.452 152 E N 1.137 121.026 120.200 -0.518 0.000 2.338 152 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 152 E C 1.685 178.087 176.600 -0.331 0.000 1.007 152 E CA 0.871 56.832 56.400 -0.733 0.000 0.849 152 E CB 0.107 29.499 29.700 -0.512 0.000 0.774 152 E HN 0.504 nan 8.360 nan 0.000 0.506 153 E N 0.014 120.084 120.200 -0.216 0.000 2.250 153 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 153 E C 1.024 177.631 176.600 0.011 0.000 0.986 153 E CA 0.802 57.129 56.400 -0.122 0.000 0.849 153 E CB 0.222 29.821 29.700 -0.169 0.000 0.797 153 E HN 0.263 nan 8.360 nan 0.000 0.482 154 S N -0.036 115.684 115.700 0.034 0.000 2.650 154 S HA -0.029 4.441 4.470 -0.000 0.000 0.219 154 S C 1.393 176.094 174.600 0.168 0.000 0.960 154 S CA -0.413 57.855 58.200 0.114 0.000 0.925 154 S CB -0.446 62.816 63.200 0.103 0.000 0.775 154 S HN 0.295 nan 8.310 nan 0.000 0.525 155 F N 2.895 122.869 119.950 0.041 0.000 2.111 155 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 155 F C 1.417 177.252 175.800 0.058 0.000 1.088 155 F CA 1.580 59.616 58.000 0.061 0.000 1.243 155 F CB -0.404 38.630 39.000 0.057 0.000 0.996 155 F HN 0.225 nan 8.300 nan 0.000 0.483 159 N N 1.872 120.432 118.700 -0.233 0.000 2.149 159 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 159 N C 1.919 177.347 175.510 -0.136 0.000 1.019 159 N CA 1.157 54.064 53.050 -0.239 0.000 0.857 159 N CB -0.113 38.130 38.487 -0.407 0.000 0.997 159 N HN 0.176 nan 8.380 nan 0.000 0.426 160 L N 0.621 121.775 121.223 -0.115 0.000 2.012 160 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 160 L C 2.397 179.235 176.870 -0.053 0.000 1.073 160 L CA 1.275 56.066 54.840 -0.081 0.000 0.748 160 L CB -0.689 41.322 42.059 -0.081 0.000 0.891 160 L HN 0.131 nan 8.230 nan 0.000 0.431 161 V N -2.778 117.116 119.914 -0.035 0.000 2.488 161 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 161 V C 2.227 178.330 176.094 0.014 0.000 1.046 161 V CA 1.010 63.313 62.300 0.004 0.000 1.053 161 V CB -0.520 31.317 31.823 0.023 0.000 0.679 161 V HN 0.307 nan 8.190 nan 0.000 0.458 162 L N 0.397 121.614 121.223 -0.010 0.000 2.131 162 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 162 L C 2.490 179.353 176.870 -0.012 0.000 1.092 162 L CA 1.868 56.700 54.840 -0.013 0.000 0.759 162 L CB -0.792 41.248 42.059 -0.032 0.000 0.903 162 L HN 0.312 nan 8.230 nan 0.000 0.435 163 D N 0.173 120.557 120.400 -0.027 0.000 2.218 163 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 163 D C 1.805 178.100 176.300 -0.009 0.000 0.976 163 D CA 1.105 55.089 54.000 -0.027 0.000 0.853 163 D CB 0.018 40.788 40.800 -0.050 0.000 0.939 163 D HN 0.232 nan 8.370 nan 0.000 0.481 164 R N -0.231 120.276 120.500 0.012 0.000 2.466 164 R HA 0.394 4.734 4.340 -0.000 0.000 0.279 164 R C 0.768 177.182 176.300 0.189 0.000 0.976 164 R CA 0.170 56.304 56.100 0.058 0.000 1.081 164 R CB 0.734 31.050 30.300 0.027 0.000 1.215 164 R HN 0.079 nan 8.270 nan 0.000 0.546 168 T N -1.257 113.344 114.554 0.078 0.000 2.900 168 T HA 0.936 5.286 4.350 -0.000 0.000 0.295 168 T C -0.452 174.333 174.700 0.141 0.000 1.044 168 T CA -0.039 62.127 62.100 0.109 0.000 0.995 168 T CB 1.731 70.665 68.868 0.109 0.000 1.072 168 T HN 2.365 nan 8.240 nan 0.000 0.473 169 A N 2.145 125.065 122.820 0.167 0.000 2.398 169 A HA 0.876 5.196 4.320 -0.000 0.000 0.301 169 A C 0.032 177.782 177.584 0.276 0.000 1.041 169 A CA -0.807 51.355 52.037 0.208 0.000 0.711 169 A CB 1.415 20.509 19.000 0.157 0.000 1.240 169 A HN 1.440 nan 8.150 nan 0.000 0.420 170 T N -0.580 114.167 114.554 0.322 0.000 2.907 170 T HA 0.897 5.247 4.350 -0.000 0.000 0.292 170 T C -0.587 174.365 174.700 0.421 0.000 1.043 170 T CA -0.576 61.705 62.100 0.301 0.000 1.003 170 T CB 1.311 70.285 68.868 0.177 0.000 1.084 170 T HN 1.762 nan 8.240 nan 0.000 0.483 171 F N -1.325 118.712 119.950 0.145 0.000 2.807 171 F HA 0.721 5.248 4.527 -0.000 0.000 0.316 171 F C -2.256 173.617 175.800 0.121 0.000 1.162 171 F CA -1.203 56.876 58.000 0.131 0.000 0.910 171 F CB 0.770 39.830 39.000 0.099 0.000 1.314 171 F HN 0.419 nan 8.300 nan 0.000 0.454 172 D N 1.344 121.827 120.400 0.137 0.000 2.381 172 D HA 0.531 5.171 4.640 -0.000 0.000 0.235 172 D C 0.202 176.581 176.300 0.133 0.000 1.068 172 D CA -0.027 53.995 54.000 0.037 0.000 0.832 172 D CB 1.777 42.642 40.800 0.109 0.000 1.101 172 D HN 1.002 nan 8.370 nan 0.000 0.515 173 G N 1.678 110.494 108.800 0.026 0.000 2.568 173 G HA2 0.478 4.438 3.960 -0.000 0.000 0.293 173 G HA3 0.478 4.438 3.960 -0.000 0.000 0.293 173 G C -2.551 172.288 174.900 -0.102 0.000 1.347 173 G CA -1.449 43.570 45.100 -0.136 0.000 1.039 173 G HN 0.192 nan 8.290 nan 0.000 0.523 174 P HA 0.164 nan 4.420 nan 0.000 0.262 174 P C 0.836 178.237 177.300 0.167 0.000 1.182 174 P CA 1.670 64.704 63.100 -0.111 0.000 0.761 174 P CB 0.767 32.362 31.700 -0.174 0.000 0.795 175 G N 1.972 110.910 108.800 0.230 0.000 2.179 175 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 175 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 175 G C -0.081 175.050 174.900 0.384 0.000 0.977 175 G CA -0.209 45.125 45.100 0.391 0.000 0.641 175 G HN 0.588 nan 8.290 nan 0.000 0.533 176 Q N -0.587 119.387 119.800 0.289 0.000 2.342 176 Q HA 0.544 4.884 4.340 -0.000 0.000 0.267 176 Q C 1.181 177.302 176.000 0.201 0.000 1.038 176 Q CA -0.332 55.595 55.803 0.208 0.000 0.832 176 Q CB 1.903 30.738 28.738 0.161 0.000 1.323 176 Q HN 1.194 nan 8.270 nan 0.000 0.448 177 G N 2.456 111.343 108.800 0.145 0.000 2.690 177 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.334 177 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.334 177 G C 0.178 175.196 174.900 0.198 0.000 1.250 177 G CA 0.517 45.692 45.100 0.126 0.000 0.994 177 G HN 0.670 nan 8.290 nan 0.000 0.549 181 E N 0.046 120.155 120.200 -0.152 0.000 2.114 181 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 181 E C 1.390 177.692 176.600 -0.497 0.000 1.008 181 E CA 2.596 58.750 56.400 -0.411 0.000 0.810 181 E CB -0.195 29.202 29.700 -0.505 0.000 0.739 181 E HN 0.677 nan 8.360 nan 0.000 0.456 182 Y N -0.875 119.365 120.300 -0.101 0.000 2.509 182 Y HA 0.304 4.854 4.550 -0.000 0.000 0.270 182 Y C 0.659 176.506 175.900 -0.087 0.000 1.103 182 Y CA 0.278 58.336 58.100 -0.069 0.000 1.278 182 Y CB 0.817 39.273 38.460 -0.007 0.000 1.087 182 Y HN -0.259 nan 8.280 nan 0.000 0.542 183 K N 1.280 121.691 120.400 0.019 0.000 2.651 183 K HA 0.226 4.546 4.320 -0.000 0.000 0.259 183 K C -0.805 175.774 176.600 -0.036 0.000 1.017 183 K CA -0.564 55.727 56.287 0.006 0.000 0.897 183 K CB 1.750 34.282 32.500 0.055 0.000 1.262 183 K HN 0.199 nan 8.250 nan 0.000 0.460 184 R N 2.886 123.348 120.500 -0.063 0.000 2.822 184 R HA 0.244 4.584 4.340 -0.000 0.000 0.277 184 R C 0.525 176.939 176.300 0.190 0.000 1.102 184 R CA -0.538 55.582 56.100 0.034 0.000 1.207 184 R CB 0.389 30.682 30.300 -0.012 0.000 1.139 184 R HN 0.542 nan 8.270 nan 0.000 0.557 185 I N 0.362 121.123 120.570 0.318 0.000 2.880 185 I HA 0.015 4.185 4.170 -0.000 0.000 0.296 185 I C -0.261 176.088 176.117 0.386 0.000 1.220 185 I CA 0.857 62.390 61.300 0.389 0.000 1.435 185 I CB 0.409 38.696 38.000 0.479 0.000 1.339 185 I HN 0.865 nan 8.210 nan 0.000 0.583 186 A N 4.673 127.677 122.820 0.307 0.000 2.532 186 A HA 0.651 4.971 4.320 -0.000 0.000 0.290 186 A C 0.450 178.165 177.584 0.219 0.000 1.143 186 A CA -0.103 52.079 52.037 0.242 0.000 0.728 186 A CB 1.160 20.277 19.000 0.196 0.000 1.317 186 A HN 0.818 nan 8.150 nan 0.000 0.414 187 G N -0.429 108.472 108.800 0.168 0.000 3.042 187 G HA2 0.295 4.255 3.960 -0.000 0.000 0.212 187 G HA3 0.295 4.255 3.960 -0.000 0.000 0.212 187 G C -0.143 174.863 174.900 0.177 0.000 1.166 187 G CA 0.920 46.105 45.100 0.143 0.000 0.767 187 G HN 0.796 nan 8.290 nan 0.000 0.546 188 D N -1.205 119.325 120.400 0.216 0.000 2.945 188 D HA 0.073 4.713 4.640 -0.000 0.000 0.366 188 D C 0.544 177.022 176.300 0.296 0.000 1.352 188 D CA -1.096 53.034 54.000 0.216 0.000 0.810 188 D CB -0.655 40.245 40.800 0.166 0.000 1.170 188 D HN 0.154 nan 8.370 nan 0.000 0.461 189 Y N 2.396 122.783 120.300 0.146 0.000 2.333 189 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 189 Y C 2.273 178.278 175.900 0.174 0.000 1.144 189 Y CA 1.966 60.106 58.100 0.067 0.000 1.228 189 Y CB 0.334 38.580 38.460 -0.358 0.000 0.985 189 Y HN 0.142 nan 8.280 nan 0.000 0.542 190 E N 0.865 121.244 120.200 0.298 0.000 2.219 190 E HA -0.329 4.021 4.350 -0.000 0.000 0.198 190 E C 1.930 178.583 176.600 0.088 0.000 0.998 190 E CA 1.754 58.274 56.400 0.200 0.000 0.818 190 E CB -0.614 29.178 29.700 0.153 0.000 0.741 190 E HN 0.556 nan 8.360 nan 0.000 0.477 191 K N 0.266 120.694 120.400 0.046 0.000 2.026 191 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 191 K C 2.009 178.438 176.600 -0.284 0.000 1.048 191 K CA 1.651 57.851 56.287 -0.145 0.000 0.929 191 K CB -0.288 32.067 32.500 -0.242 0.000 0.713 191 K HN 0.126 nan 8.250 nan 0.000 0.439 192 Y N 0.921 121.085 120.300 -0.226 0.000 2.263 192 Y HA -0.080 4.470 4.550 -0.000 0.000 0.292 192 Y C 2.549 178.201 175.900 -0.414 0.000 1.130 192 Y CA 1.376 59.269 58.100 -0.345 0.000 1.179 192 Y CB -0.738 37.474 38.460 -0.414 0.000 0.998 192 Y HN 0.092 nan 8.280 nan 0.000 0.532 193 T N -0.733 113.799 114.554 -0.035 0.000 2.652 193 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 193 T C 2.130 176.787 174.700 -0.072 0.000 1.039 193 T CA 1.908 64.035 62.100 0.044 0.000 1.153 193 T CB -0.590 68.430 68.868 0.253 0.000 0.863 193 T HN 0.275 nan 8.240 nan 0.000 0.428 194 S N 1.165 116.831 115.700 -0.058 0.000 2.419 194 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 194 S C 2.450 176.973 174.600 -0.128 0.000 1.019 194 S CA 0.821 58.978 58.200 -0.071 0.000 0.982 194 S CB -0.443 62.721 63.200 -0.061 0.000 0.789 194 S HN 0.595 nan 8.310 nan 0.000 0.490 195 A N 0.837 123.535 122.820 -0.203 0.000 1.929 195 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 195 A C 2.280 179.725 177.584 -0.232 0.000 1.176 195 A CA 0.995 52.898 52.037 -0.223 0.000 0.628 195 A CB -0.646 18.187 19.000 -0.277 0.000 0.816 195 A HN 0.342 nan 8.150 nan 0.000 0.444 196 V N -0.157 119.565 119.914 -0.320 0.000 2.343 196 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 196 V C 2.591 178.597 176.094 -0.146 0.000 1.051 196 V CA 1.954 64.077 62.300 -0.296 0.000 1.036 196 V CB -0.758 30.791 31.823 -0.456 0.000 0.654 196 V HN 0.368 nan 8.190 nan 0.000 0.451 197 V N 0.166 120.020 119.914 -0.099 0.000 2.282 197 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 197 V C 2.331 178.385 176.094 -0.067 0.000 1.057 197 V CA 2.335 64.603 62.300 -0.054 0.000 1.032 197 V CB -0.798 31.009 31.823 -0.026 0.000 0.645 197 V HN 0.550 nan 8.190 nan 0.000 0.447 198 D N -0.161 120.187 120.400 -0.086 0.000 2.127 198 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 198 D C 2.011 178.263 176.300 -0.079 0.000 1.000 198 D CA 1.808 55.760 54.000 -0.079 0.000 0.839 198 D CB -0.461 40.283 40.800 -0.093 0.000 0.955 198 D HN 0.394 nan 8.370 nan 0.000 0.446 199 L N 0.571 121.733 121.223 -0.102 0.000 2.042 199 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 199 L C 2.216 179.018 176.870 -0.112 0.000 1.076 199 L CA 1.471 56.244 54.840 -0.112 0.000 0.749 199 L CB -0.465 41.505 42.059 -0.149 0.000 0.893 199 L HN 0.058 nan 8.230 nan 0.000 0.432 200 L N -1.221 119.943 121.223 -0.098 0.000 2.093 200 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 200 L C 2.357 179.200 176.870 -0.045 0.000 1.085 200 L CA 1.594 56.391 54.840 -0.071 0.000 0.755 200 L CB -1.161 40.873 42.059 -0.042 0.000 0.904 200 L HN 0.266 nan 8.230 nan 0.000 0.435 201 T N -0.647 113.882 114.554 -0.041 0.000 2.833 201 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 201 T C 1.971 176.654 174.700 -0.028 0.000 1.054 201 T CA 1.254 63.337 62.100 -0.030 0.000 1.135 201 T CB -0.033 68.817 68.868 -0.030 0.000 0.869 201 T HN 0.238 nan 8.240 nan 0.000 0.466 202 K N 0.361 120.739 120.400 -0.037 0.000 2.137 202 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 202 K C 0.410 176.998 176.600 -0.020 0.000 1.052 202 K CA 0.319 56.589 56.287 -0.028 0.000 0.961 202 K CB -0.109 32.371 32.500 -0.033 0.000 0.741 202 K HN 0.304 nan 8.250 nan 0.000 0.452 203 L N 3.091 124.296 121.223 -0.030 0.000 2.410 203 L HA 0.014 4.354 4.340 -0.000 0.000 0.273 203 L C 1.619 178.491 176.870 0.004 0.000 1.144 203 L CA -0.319 54.514 54.840 -0.013 0.000 0.863 203 L CB 0.976 43.009 42.059 -0.044 0.000 1.140 203 L HN 0.309 nan 8.230 nan 0.000 0.463 204 E N 2.966 123.177 120.200 0.018 0.000 2.358 204 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 204 E C 1.463 178.081 176.600 0.030 0.000 1.010 204 E CA 1.015 57.426 56.400 0.018 0.000 0.856 204 E CB 0.119 29.830 29.700 0.018 0.000 0.795 204 E HN 0.709 nan 8.360 nan 0.000 0.504 205 A N 1.033 123.884 122.820 0.052 0.000 2.235 205 A HA 0.219 4.539 4.320 -0.000 0.000 0.208 205 A C 0.974 178.625 177.584 0.112 0.000 1.172 205 A CA 0.075 52.169 52.037 0.095 0.000 0.786 205 A CB -0.311 18.762 19.000 0.121 0.000 0.804 205 A HN 0.176 nan 8.150 nan 0.000 0.479 206 I N -0.343 120.264 120.570 0.062 0.000 2.569 206 I HA 0.282 4.452 4.170 -0.000 0.000 0.296 206 I C 0.029 176.160 176.117 0.023 0.000 1.028 206 I CA -0.692 60.642 61.300 0.057 0.000 1.082 206 I CB 1.845 39.867 38.000 0.037 0.000 1.264 206 I HN 0.021 nan 8.210 nan 0.000 0.429 207 R N 4.336 124.847 120.500 0.020 0.000 2.288 207 R HA 0.152 4.492 4.340 -0.000 0.000 0.330 207 R C 0.412 176.709 176.300 -0.004 0.000 1.069 207 R CA -0.309 55.788 56.100 -0.005 0.000 0.941 207 R CB 0.225 30.514 30.300 -0.019 0.000 0.998 207 R HN 0.550 nan 8.270 nan 0.000 0.452 208 N N 1.974 120.669 118.700 -0.008 0.000 2.205 208 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 208 N C 0.725 176.230 175.510 -0.008 0.000 1.015 208 N CA 1.346 54.391 53.050 -0.008 0.000 0.862 208 N CB 0.083 38.563 38.487 -0.011 0.000 0.986 208 N HN 0.611 nan 8.380 nan 0.000 0.429 209 D N -1.033 119.359 120.400 -0.013 0.000 2.358 209 D HA 0.172 4.812 4.640 -0.000 0.000 0.224 209 D C -0.164 176.126 176.300 -0.018 0.000 1.123 209 D CA -0.118 53.874 54.000 -0.014 0.000 0.833 209 D CB 0.010 40.800 40.800 -0.017 0.000 0.946 209 D HN 0.052 nan 8.370 nan 0.000 0.505 210 A N 0.892 123.704 122.820 -0.014 0.000 3.129 210 A HA 0.454 4.774 4.320 -0.000 0.000 0.282 210 A C -0.298 177.288 177.584 0.002 0.000 0.948 210 A CA -0.607 51.420 52.037 -0.018 0.000 1.027 210 A CB -0.322 18.661 19.000 -0.030 0.000 1.123 210 A HN 0.194 nan 8.150 nan 0.000 0.485 211 I N 0.967 121.544 120.570 0.013 0.000 2.382 211 I HA 0.526 4.696 4.170 -0.000 0.000 0.285 211 I C 0.773 176.920 176.117 0.051 0.000 1.007 211 I CA -0.514 60.807 61.300 0.034 0.000 1.142 211 I CB 1.873 39.892 38.000 0.032 0.000 1.289 211 I HN 0.345 nan 8.210 nan 0.000 0.453 212 G N 4.390 113.231 108.800 0.069 0.000 2.521 212 G HA2 0.633 4.593 3.960 -0.000 0.000 0.323 212 G HA3 0.633 4.593 3.960 -0.000 0.000 0.323 212 G C -1.287 173.692 174.900 0.131 0.000 1.211 212 G CA -0.577 44.584 45.100 0.102 0.000 0.979 212 G HN 0.351 nan 8.290 nan 0.000 0.490 213 V N 0.567 120.576 119.914 0.159 0.000 2.540 213 V HA 0.681 4.801 4.120 -0.000 0.000 0.302 213 V C -0.916 175.292 176.094 0.190 0.000 1.035 213 V CA -0.963 61.445 62.300 0.181 0.000 0.873 213 V CB 1.460 33.396 31.823 0.189 0.000 0.992 213 V HN 0.655 nan 8.190 nan 0.000 0.428 214 L N 6.856 128.194 121.223 0.191 0.000 2.316 214 L HA 0.850 5.190 4.340 -0.000 0.000 0.280 214 L C 0.239 177.236 176.870 0.212 0.000 1.006 214 L CA -0.247 54.713 54.840 0.200 0.000 0.836 214 L CB 1.076 43.246 42.059 0.185 0.000 1.221 214 L HN 0.795 nan 8.230 nan 0.000 0.418 215 G N 4.311 113.232 108.800 0.200 0.000 2.335 215 G HA2 0.409 4.369 3.960 -0.000 0.000 0.316 215 G HA3 0.409 4.369 3.960 -0.000 0.000 0.316 215 G C -0.957 174.025 174.900 0.136 0.000 1.129 215 G CA -0.635 44.552 45.100 0.144 0.000 0.899 215 G HN 0.701 nan 8.290 nan 0.000 0.448 216 R N 2.499 123.018 120.500 0.032 0.000 2.229 216 R HA 0.484 4.824 4.340 -0.000 0.000 0.328 216 R C 1.137 177.290 176.300 -0.244 0.000 1.009 216 R CA 0.588 56.556 56.100 -0.219 0.000 0.864 216 R CB 0.480 30.551 30.300 -0.382 0.000 1.085 216 R HN 1.157 nan 8.270 nan 0.000 0.453 217 S N 3.170 118.695 115.700 -0.291 0.000 4.116 217 S HA -0.338 4.132 4.470 -0.000 0.000 0.623 217 S C 0.878 175.454 174.600 -0.040 0.000 1.933 217 S CA 0.655 58.811 58.200 -0.074 0.000 4.224 217 S CB -1.229 62.003 63.200 0.053 0.000 0.208 217 S HN 0.679 nan 8.310 nan 0.000 0.527 218 L N 3.464 124.689 121.223 0.003 0.000 2.129 218 L HA 0.164 4.504 4.340 -0.000 0.000 0.212 218 L C 2.652 179.233 176.870 -0.481 0.000 1.087 218 L CA 3.012 57.751 54.840 -0.168 0.000 0.757 218 L CB -1.518 40.495 42.059 -0.076 0.000 0.896 218 L HN 0.973 nan 8.230 nan 0.000 0.434 219 G N -0.987 107.669 108.800 -0.241 0.000 2.450 219 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 219 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 219 G C 1.507 176.336 174.900 -0.119 0.000 1.130 219 G CA 0.619 45.646 45.100 -0.121 0.000 0.760 219 G HN 0.622 nan 8.290 nan 0.000 0.557 220 G N 0.769 109.472 108.800 -0.162 0.000 2.402 220 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 220 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 220 G C 1.697 176.472 174.900 -0.208 0.000 1.162 220 G CA 1.077 46.114 45.100 -0.103 0.000 0.777 220 G HN 0.500 nan 8.290 nan 0.000 0.539 221 N N -0.099 118.284 118.700 -0.528 0.000 2.069 221 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 221 N C 1.948 177.285 175.510 -0.288 0.000 1.031 221 N CA 1.242 53.916 53.050 -0.626 0.000 0.852 221 N CB -0.284 37.413 38.487 -1.317 0.000 1.018 221 N HN 0.312 nan 8.380 nan 0.000 0.423 222 Y N 1.240 121.380 120.300 -0.267 0.000 2.181 222 Y HA -0.014 4.536 4.550 -0.000 0.000 0.288 222 Y C 2.683 178.573 175.900 -0.017 0.000 1.146 222 Y CA 0.765 58.745 58.100 -0.199 0.000 1.164 222 Y CB -1.147 36.991 38.460 -0.537 0.000 0.982 222 Y HN 0.149 nan 8.280 nan 0.000 0.515 223 A N -0.152 122.752 122.820 0.140 0.000 1.933 223 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 223 A C 2.332 179.993 177.584 0.129 0.000 1.175 223 A CA 1.452 53.581 52.037 0.154 0.000 0.628 223 A CB -1.043 18.040 19.000 0.139 0.000 0.814 223 A HN 0.457 nan 8.150 nan 0.000 0.444 224 L N -1.055 120.219 121.223 0.085 0.000 2.109 224 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 224 L C 2.560 179.482 176.870 0.087 0.000 1.086 224 L CA 1.605 56.492 54.840 0.080 0.000 0.760 224 L CB -0.307 41.792 42.059 0.066 0.000 0.910 224 L HN 0.330 nan 8.230 nan 0.000 0.437 225 K N 0.285 120.747 120.400 0.102 0.000 2.057 225 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 225 K C 2.125 178.810 176.600 0.142 0.000 1.049 225 K CA 1.886 58.251 56.287 0.129 0.000 0.931 225 K CB -0.235 32.374 32.500 0.183 0.000 0.714 225 K HN 0.094 nan 8.250 nan 0.000 0.440 226 S N 0.322 116.127 115.700 0.174 0.000 2.355 226 S HA -0.070 4.400 4.470 -0.000 0.000 0.222 226 S C 2.076 176.745 174.600 0.114 0.000 1.031 226 S CA 1.051 59.351 58.200 0.167 0.000 0.993 226 S CB -0.583 62.746 63.200 0.216 0.000 0.859 226 S HN 0.510 nan 8.310 nan 0.000 0.453 227 A N 1.532 124.416 122.820 0.106 0.000 1.978 227 A HA 0.051 4.371 4.320 -0.000 0.000 0.220 227 A C 2.265 179.876 177.584 0.045 0.000 1.170 227 A CA 1.750 53.831 52.037 0.073 0.000 0.636 227 A CB -0.908 18.138 19.000 0.076 0.000 0.810 227 A HN 0.532 nan 8.150 nan 0.000 0.448 228 A N -2.075 120.777 122.820 0.054 0.000 2.067 228 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 228 A C 1.852 179.460 177.584 0.040 0.000 1.156 228 A CA 1.392 53.453 52.037 0.039 0.000 0.683 228 A CB -0.621 18.408 19.000 0.047 0.000 0.808 228 A HN 0.582 nan 8.150 nan 0.000 0.455 229 C N -0.778 118.554 119.300 0.054 0.000 3.038 229 C HA 0.337 4.797 4.460 -0.000 0.000 0.279 229 C C 0.557 175.569 174.990 0.037 0.000 1.276 229 C CA -0.084 58.963 59.018 0.048 0.000 1.697 229 C CB -0.633 27.145 27.740 0.064 0.000 2.032 229 C HN 0.587 nan 8.230 nan 0.000 0.636 230 E N 1.242 121.464 120.200 0.038 0.000 2.331 230 E HA 0.326 4.676 4.350 -0.000 0.000 0.243 230 E C -2.053 174.558 176.600 0.019 0.000 0.925 230 E CA -1.732 54.686 56.400 0.029 0.000 0.760 230 E CB 0.961 30.688 29.700 0.045 0.000 1.254 230 E HN 0.037 nan 8.360 nan 0.000 0.419 231 P HA -0.031 nan 4.420 nan 0.000 0.226 231 P C 0.740 178.043 177.300 0.005 0.000 1.153 231 P CA 0.623 63.726 63.100 0.004 0.000 0.777 231 P CB 0.300 32.002 31.700 0.003 0.000 0.794 232 R N -0.776 119.729 120.500 0.007 0.000 2.148 232 R HA 0.056 4.396 4.340 -0.000 0.000 0.227 232 R C 0.731 177.039 176.300 0.014 0.000 1.103 232 R CA 0.271 56.375 56.100 0.007 0.000 0.983 232 R CB -0.596 29.705 30.300 0.002 0.000 0.874 232 R HN 0.256 nan 8.270 nan 0.000 0.451 233 L N 0.781 122.019 121.223 0.024 0.000 2.410 233 L HA 0.058 4.398 4.340 -0.000 0.000 0.273 233 L C 1.176 178.066 176.870 0.032 0.000 1.144 233 L CA -0.285 54.578 54.840 0.038 0.000 0.863 233 L CB 1.231 43.326 42.059 0.059 0.000 1.140 233 L HN 0.133 nan 8.230 nan 0.000 0.463 234 A N 3.338 126.177 122.820 0.031 0.000 2.218 234 A HA 0.584 4.904 4.320 -0.000 0.000 0.209 234 A C 0.758 178.361 177.584 0.033 0.000 1.168 234 A CA 0.820 52.867 52.037 0.017 0.000 0.804 234 A CB 0.040 19.036 19.000 -0.007 0.000 0.834 234 A HN 0.750 nan 8.150 nan 0.000 0.482 235 A N -2.050 120.818 122.820 0.078 0.000 2.610 235 A HA 0.585 4.905 4.320 -0.000 0.000 0.291 235 A C -1.213 176.506 177.584 0.224 0.000 1.086 235 A CA -0.002 52.127 52.037 0.154 0.000 0.677 235 A CB 0.706 19.762 19.000 0.094 0.000 1.278 235 A HN 0.980 nan 8.150 nan 0.000 0.414 236 C N 1.458 120.971 119.300 0.355 0.000 2.871 236 C HA 0.692 5.152 4.460 -0.000 0.000 0.378 236 C C -1.729 173.411 174.990 0.251 0.000 1.052 236 C CA -0.397 58.779 59.018 0.263 0.000 1.250 236 C CB -0.426 27.426 27.740 0.187 0.000 1.689 236 C HN 0.708 nan 8.230 nan 0.000 0.506 237 I N 4.701 125.391 120.570 0.199 0.000 2.436 237 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 237 I C 0.043 176.266 176.117 0.177 0.000 1.010 237 I CA -0.052 61.340 61.300 0.152 0.000 1.098 237 I CB 2.035 40.095 38.000 0.099 0.000 1.266 237 I HN 0.627 nan 8.210 nan 0.000 0.434 238 S N 6.495 122.301 115.700 0.178 0.000 2.423 238 S HA 0.295 4.765 4.470 -0.000 0.000 0.317 238 S C -1.217 173.548 174.600 0.275 0.000 1.065 238 S CA -0.420 57.895 58.200 0.193 0.000 1.111 238 S CB 0.250 63.572 63.200 0.204 0.000 0.968 238 S HN 0.504 nan 8.310 nan 0.000 0.474 239 W N 5.134 126.454 121.300 0.034 0.000 2.322 239 W HA 0.538 5.198 4.660 -0.000 0.000 0.321 239 W C 0.721 177.208 176.519 -0.053 0.000 0.991 239 W CA -0.994 56.353 57.345 0.004 0.000 1.448 239 W CB -0.117 29.338 29.460 -0.007 0.000 1.239 239 W HN 1.027 nan 8.180 nan 0.000 0.399 240 G N 3.363 112.236 108.800 0.122 0.000 2.176 240 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.252 240 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.252 240 G C 0.497 175.418 174.900 0.036 0.000 1.024 240 G CA 0.143 45.214 45.100 -0.049 0.000 0.755 240 G HN 0.997 nan 8.290 nan 0.000 0.507 241 G N -0.649 108.147 108.800 -0.006 0.000 2.510 241 G HA2 0.960 4.920 3.960 -0.000 0.000 0.280 241 G HA3 0.960 4.920 3.960 -0.000 0.000 0.280 241 G C -0.219 174.376 174.900 -0.509 0.000 1.386 241 G CA -0.344 44.634 45.100 -0.203 0.000 1.047 241 G HN 1.476 nan 8.290 nan 0.000 0.527 242 F N -3.703 115.836 119.950 -0.685 0.000 2.741 242 F HA 0.553 5.080 4.527 -0.000 0.000 0.311 242 F C 0.580 176.173 175.800 -0.344 0.000 1.149 242 F CA -0.431 56.938 58.000 -1.053 0.000 0.930 242 F CB 1.297 39.983 39.000 -0.523 0.000 1.312 242 F HN 0.482 nan 8.300 nan 0.000 0.450 243 S N -1.591 114.216 115.700 0.178 0.000 2.497 243 S HA 0.289 4.759 4.470 -0.000 0.000 0.218 243 S C -0.249 174.482 174.600 0.219 0.000 1.023 243 S CA 0.686 59.045 58.200 0.266 0.000 0.913 243 S CB -0.405 63.026 63.200 0.386 0.000 0.800 243 S HN 0.923 nan 8.310 nan 0.000 0.505 244 D N -0.623 119.970 120.400 0.323 0.000 2.779 244 D HA 0.164 4.804 4.640 -0.000 0.000 0.331 244 D C -0.846 175.518 176.300 0.106 0.000 1.331 244 D CA -0.670 53.402 54.000 0.120 0.000 0.866 244 D CB 0.538 41.327 40.800 -0.019 0.000 1.409 244 D HN 0.021 nan 8.370 nan 0.000 0.486 245 L N 1.110 122.181 121.223 -0.252 0.000 3.141 245 L HA 0.147 4.487 4.340 -0.000 0.000 0.267 245 L C 0.648 177.501 176.870 -0.028 0.000 1.281 245 L CA 0.154 54.818 54.840 -0.293 0.000 1.037 245 L CB -0.531 41.281 42.059 -0.411 0.000 1.407 245 L HN 0.344 nan 8.230 nan 0.000 0.566 246 D N -0.115 120.373 120.400 0.148 0.000 2.228 246 D HA -0.257 4.383 4.640 -0.000 0.000 0.203 246 D C 1.585 177.978 176.300 0.154 0.000 0.988 246 D CA 1.474 55.606 54.000 0.222 0.000 0.864 246 D CB 0.005 40.936 40.800 0.218 0.000 0.928 246 D HN 0.595 nan 8.370 nan 0.000 0.469 247 Y N -2.019 118.319 120.300 0.063 0.000 2.462 247 Y HA 0.120 4.670 4.550 -0.000 0.000 0.293 247 Y C 1.815 177.744 175.900 0.048 0.000 1.195 247 Y CA -0.908 57.215 58.100 0.037 0.000 1.276 247 Y CB -0.872 37.578 38.460 -0.016 0.000 1.082 247 Y HN 0.030 nan 8.280 nan 0.000 0.514 248 W N 3.021 124.001 121.300 -0.532 0.000 2.280 248 W HA -0.334 4.326 4.660 0.000 0.000 0.332 248 W C 0.878 177.259 176.519 -0.230 0.000 1.300 248 W CA 2.593 59.644 57.345 -0.491 0.000 1.274 248 W CB -0.596 28.655 29.460 -0.347 0.000 1.141 248 W HN 0.272 nan 8.180 nan 0.000 0.474 249 D N 0.617 121.061 120.400 0.073 0.000 2.203 249 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 249 D C 2.055 178.306 176.300 -0.082 0.000 0.997 249 D CA 1.561 55.570 54.000 0.015 0.000 0.863 249 D CB -0.582 40.277 40.800 0.098 0.000 0.928 249 D HN 0.172 nan 8.370 nan 0.000 0.458 250 L N 0.849 122.053 121.223 -0.033 0.000 2.465 250 L HA 0.000 4.340 4.340 -0.000 0.000 0.224 250 L C 0.897 177.744 176.870 -0.039 0.000 1.145 250 L CA 0.824 55.676 54.840 0.020 0.000 0.834 250 L CB -0.852 41.293 42.059 0.144 0.000 0.944 250 L HN -0.013 nan 8.230 nan 0.000 0.451 251 E N 1.138 121.233 120.200 -0.175 0.000 2.392 251 E HA 0.060 4.410 4.350 -0.000 0.000 0.264 251 E C 0.650 177.126 176.600 -0.207 0.000 1.024 251 E CA -0.027 56.246 56.400 -0.211 0.000 0.903 251 E CB 0.856 30.322 29.700 -0.390 0.000 0.963 251 E HN 0.228 nan 8.360 nan 0.000 0.432 252 T N 0.137 114.590 114.554 -0.168 0.000 2.855 252 T HA 0.014 4.364 4.350 -0.000 0.000 0.322 252 T C -1.765 172.826 174.700 -0.182 0.000 1.088 252 T CA -1.240 60.770 62.100 -0.149 0.000 1.104 252 T CB 0.405 69.195 68.868 -0.130 0.000 0.996 252 T HN 0.115 nan 8.240 nan 0.000 0.549 253 P HA -0.082 nan 4.420 nan 0.000 0.216 253 P C 1.502 178.693 177.300 -0.183 0.000 1.154 253 P CA 0.664 63.672 63.100 -0.152 0.000 0.865 253 P CB -0.051 31.578 31.700 -0.118 0.000 0.789 254 L N -1.661 119.459 121.223 -0.172 0.000 2.313 254 L HA -0.043 4.297 4.340 -0.000 0.000 0.214 254 L C 2.210 178.963 176.870 -0.196 0.000 1.119 254 L CA 1.863 56.607 54.840 -0.159 0.000 0.809 254 L CB -1.726 40.251 42.059 -0.137 0.000 0.933 254 L HN -0.022 nan 8.230 nan 0.000 0.449 255 T N -1.009 113.395 114.554 -0.250 0.000 2.812 255 T HA -0.139 4.211 4.350 -0.000 0.000 0.264 255 T C 1.896 176.372 174.700 -0.373 0.000 1.042 255 T CA 1.014 62.900 62.100 -0.356 0.000 1.140 255 T CB 0.009 68.666 68.868 -0.351 0.000 0.870 255 T HN 0.275 nan 8.240 nan 0.000 0.445 256 K N 0.882 121.106 120.400 -0.294 0.000 2.097 256 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 256 K C 2.346 178.892 176.600 -0.090 0.000 1.049 256 K CA 0.908 57.064 56.287 -0.220 0.000 0.933 256 K CB -0.041 32.287 32.500 -0.287 0.000 0.717 256 K HN 0.258 nan 8.250 nan 0.000 0.442 257 E N 0.616 120.658 120.200 -0.265 0.000 2.106 257 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 257 E C 2.103 178.373 176.600 -0.551 0.000 0.984 257 E CA 0.907 56.999 56.400 -0.514 0.000 0.806 257 E CB -0.060 29.112 29.700 -0.880 0.000 0.750 257 E HN 0.133 nan 8.360 nan 0.000 0.458 258 S N 0.010 115.531 115.700 -0.299 0.000 2.368 258 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 258 S C 1.687 176.334 174.600 0.078 0.000 1.029 258 S CA 0.737 58.935 58.200 -0.003 0.000 0.988 258 S CB -0.378 62.765 63.200 -0.095 0.000 0.838 258 S HN 0.387 nan 8.310 nan 0.000 0.462 259 W N 1.874 123.212 121.300 0.063 0.000 2.317 259 W HA -0.169 4.491 4.660 -0.000 0.000 0.318 259 W C 2.535 179.177 176.519 0.206 0.000 1.227 259 W CA 1.138 58.585 57.345 0.170 0.000 1.269 259 W CB -0.245 29.362 29.460 0.245 0.000 1.155 259 W HN 0.215 nan 8.180 nan 0.000 0.484 260 K N -0.435 120.201 120.400 0.394 0.000 2.059 260 K HA -0.320 4.000 4.320 -0.000 0.000 0.212 260 K C 2.004 178.747 176.600 0.238 0.000 1.050 260 K CA 2.085 58.519 56.287 0.246 0.000 0.927 260 K CB -0.712 31.852 32.500 0.106 0.000 0.714 260 K HN 0.213 nan 8.250 nan 0.000 0.447 261 Y N 0.765 121.124 120.300 0.098 0.000 2.163 261 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 261 Y C 1.831 177.911 175.900 0.300 0.000 1.136 261 Y CA 1.562 59.752 58.100 0.151 0.000 1.147 261 Y CB -0.170 38.376 38.460 0.145 0.000 0.987 261 Y HN 0.005 nan 8.280 nan 0.000 0.509 262 V N -2.873 117.202 119.914 0.269 0.000 3.041 262 V HA -0.044 4.076 4.120 -0.000 0.000 0.260 262 V C 1.592 177.907 176.094 0.368 0.000 1.105 262 V CA 1.814 64.317 62.300 0.339 0.000 1.125 262 V CB -0.665 31.369 31.823 0.352 0.000 0.730 262 V HN 0.333 nan 8.190 nan 0.000 0.479 263 S N -0.290 115.594 115.700 0.306 0.000 2.575 263 S HA 0.210 4.680 4.470 -0.000 0.000 0.215 263 S C 0.659 175.280 174.600 0.034 0.000 0.966 263 S CA -0.024 58.296 58.200 0.199 0.000 0.911 263 S CB -0.327 63.026 63.200 0.254 0.000 0.780 263 S HN 0.760 nan 8.310 nan 0.000 0.514 264 K N 1.020 121.460 120.400 0.066 0.000 3.156 264 K HA -0.155 4.165 4.320 -0.000 0.000 0.266 264 K C -0.245 176.346 176.600 -0.015 0.000 0.966 264 K CA 0.467 56.754 56.287 -0.001 0.000 0.719 264 K CB -2.128 30.314 32.500 -0.097 0.000 1.333 264 K HN 0.423 nan 8.250 nan 0.000 0.468 265 V N -3.896 116.030 119.914 0.021 0.000 3.113 265 V HA 0.419 4.539 4.120 -0.000 0.000 0.316 265 V C 0.741 176.854 176.094 0.031 0.000 1.125 265 V CA -0.774 61.530 62.300 0.007 0.000 1.026 265 V CB 2.062 33.881 31.823 -0.007 0.000 1.080 265 V HN -0.013 nan 8.190 nan 0.000 0.444 266 D N 0.690 121.099 120.400 0.015 0.000 2.346 266 D HA 0.143 4.783 4.640 -0.000 0.000 0.206 266 D C 0.997 177.305 176.300 0.013 0.000 1.001 266 D CA 1.418 55.428 54.000 0.016 0.000 0.871 266 D CB 0.602 41.405 40.800 0.005 0.000 0.943 266 D HN 0.953 nan 8.370 nan 0.000 0.518 267 T N -2.822 111.740 114.554 0.012 0.000 2.916 267 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 267 T C 1.048 175.767 174.700 0.033 0.000 1.064 267 T CA -0.714 61.392 62.100 0.012 0.000 1.011 267 T CB 1.634 70.496 68.868 -0.009 0.000 1.152 267 T HN -0.264 nan 8.240 nan 0.000 0.510 268 L N 0.475 121.730 121.223 0.053 0.000 2.072 268 L HA 0.132 4.472 4.340 -0.000 0.000 0.205 268 L C 2.828 179.665 176.870 -0.056 0.000 1.079 268 L CA 1.420 56.338 54.840 0.131 0.000 0.752 268 L CB -0.619 41.572 42.059 0.220 0.000 0.906 268 L HN 0.796 nan 8.230 nan 0.000 0.436 269 E N 0.193 120.324 120.200 -0.114 0.000 2.106 269 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 269 E C 2.049 178.515 176.600 -0.223 0.000 0.984 269 E CA 1.236 57.498 56.400 -0.230 0.000 0.806 269 E CB 0.012 29.620 29.700 -0.153 0.000 0.750 269 E HN 0.428 nan 8.360 nan 0.000 0.458 270 E N -0.442 119.683 120.200 -0.125 0.000 2.077 270 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 270 E C 1.952 178.505 176.600 -0.080 0.000 0.989 270 E CA 1.071 57.419 56.400 -0.087 0.000 0.800 270 E CB -0.189 29.483 29.700 -0.047 0.000 0.746 270 E HN 0.357 nan 8.360 nan 0.000 0.452 271 A N 1.371 124.151 122.820 -0.067 0.000 1.877 271 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 271 A C 2.097 179.535 177.584 -0.243 0.000 1.186 271 A CA 1.470 53.509 52.037 0.002 0.000 0.620 271 A CB -0.471 18.654 19.000 0.207 0.000 0.822 271 A HN 0.083 nan 8.150 nan 0.000 0.443 272 R N -0.755 119.310 120.500 -0.725 0.000 2.080 272 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 272 R C 2.180 178.140 176.300 -0.568 0.000 1.137 272 R CA 1.845 57.215 56.100 -1.217 0.000 0.943 272 R CB -0.575 28.713 30.300 -1.687 0.000 0.846 272 R HN 0.474 nan 8.270 nan 0.000 0.431 273 L N 0.067 121.060 121.223 -0.383 0.000 2.013 273 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 273 L C 2.558 179.367 176.870 -0.102 0.000 1.073 273 L CA 2.328 57.037 54.840 -0.219 0.000 0.753 273 L CB -0.482 41.485 42.059 -0.154 0.000 0.890 273 L HN 0.368 nan 8.230 nan 0.000 0.432 274 H N -1.831 117.155 119.070 -0.140 0.000 2.357 274 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 274 H C 1.945 177.248 175.328 -0.043 0.000 1.082 274 H CA 2.105 58.117 56.048 -0.060 0.000 1.342 274 H CB -0.081 29.667 29.762 -0.024 0.000 1.389 274 H HN 0.181 nan 8.280 nan 0.000 0.511 275 V N 0.420 120.206 119.914 -0.213 0.000 2.535 275 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 275 V C 2.480 178.419 176.094 -0.257 0.000 1.045 275 V CA 1.761 63.888 62.300 -0.287 0.000 1.058 275 V CB -0.569 31.030 31.823 -0.373 0.000 0.689 275 V HN 0.619 nan 8.190 nan 0.000 0.461 276 H N 0.882 119.763 119.070 -0.315 0.000 2.352 276 H HA -0.156 4.399 4.556 -0.000 0.000 0.299 276 H C 2.222 177.465 175.328 -0.141 0.000 1.097 276 H CA 2.067 57.979 56.048 -0.227 0.000 1.311 276 H CB 0.066 29.681 29.762 -0.244 0.000 1.377 276 H HN 0.397 nan 8.280 nan 0.000 0.504 277 A N 1.075 123.910 122.820 0.024 0.000 1.841 277 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 277 A C 2.751 180.303 177.584 -0.054 0.000 1.195 277 A CA 1.902 53.941 52.037 0.004 0.000 0.611 277 A CB -1.224 17.769 19.000 -0.013 0.000 0.835 277 A HN 0.524 nan 8.150 nan 0.000 0.443 278 A N -0.756 121.978 122.820 -0.143 0.000 1.978 278 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 278 A C 1.837 179.422 177.584 0.001 0.000 1.170 278 A CA 1.540 53.516 52.037 -0.102 0.000 0.636 278 A CB -0.448 18.403 19.000 -0.247 0.000 0.810 278 A HN 0.465 nan 8.150 nan 0.000 0.448 279 L N -0.647 120.559 121.223 -0.029 0.000 2.769 279 L HA 0.179 4.519 4.340 -0.000 0.000 0.240 279 L C 0.384 177.256 176.870 0.004 0.000 1.163 279 L CA -0.374 54.482 54.840 0.026 0.000 0.962 279 L CB 0.018 42.114 42.059 0.061 0.000 1.258 279 L HN 0.291 nan 8.230 nan 0.000 0.513 280 E N 0.914 121.097 120.200 -0.028 0.000 2.384 280 E HA -0.016 4.334 4.350 -0.000 0.000 0.266 280 E C 1.062 177.676 176.600 0.024 0.000 1.012 280 E CA 0.525 56.910 56.400 -0.025 0.000 0.901 280 E CB 0.914 30.598 29.700 -0.026 0.000 0.967 280 E HN 0.218 nan 8.360 nan 0.000 0.435 281 T N 0.606 115.182 114.554 0.036 0.000 2.969 281 T HA 0.197 4.547 4.350 -0.000 0.000 0.258 281 T C 1.365 176.096 174.700 0.052 0.000 0.962 281 T CA -0.253 61.877 62.100 0.050 0.000 0.903 281 T CB 0.007 68.907 68.868 0.053 0.000 1.177 281 T HN 0.372 nan 8.240 nan 0.000 0.511 282 R N 2.183 122.714 120.500 0.051 0.000 2.159 282 R HA -0.064 4.276 4.340 -0.000 0.000 0.237 282 R C 1.755 178.080 176.300 0.041 0.000 1.131 282 R CA 1.742 57.872 56.100 0.050 0.000 0.982 282 R CB -0.308 30.024 30.300 0.053 0.000 0.868 282 R HN 0.640 nan 8.270 nan 0.000 0.453 283 D N -0.572 119.852 120.400 0.040 0.000 2.363 283 D HA -0.071 4.569 4.640 -0.000 0.000 0.220 283 D C 1.322 177.644 176.300 0.036 0.000 0.994 283 D CA 0.510 54.532 54.000 0.037 0.000 0.890 283 D CB 0.246 41.068 40.800 0.036 0.000 0.906 283 D HN 0.077 nan 8.370 nan 0.000 0.530 284 V N -0.191 119.747 119.914 0.039 0.000 3.411 284 V HA 0.141 4.261 4.120 -0.000 0.000 0.287 284 V C 2.002 178.118 176.094 0.038 0.000 1.543 284 V CA -0.101 62.223 62.300 0.040 0.000 1.028 284 V CB 0.287 32.138 31.823 0.047 0.000 0.840 284 V HN 0.055 nan 8.190 nan 0.000 0.435 285 L N 0.885 122.131 121.223 0.038 0.000 2.131 285 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 285 L C 2.500 179.387 176.870 0.028 0.000 1.092 285 L CA 1.948 56.809 54.840 0.034 0.000 0.759 285 L CB -0.468 41.609 42.059 0.031 0.000 0.903 285 L HN 0.550 nan 8.230 nan 0.000 0.435 286 S N -1.303 114.414 115.700 0.029 0.000 2.555 286 S HA -0.142 4.328 4.470 -0.000 0.000 0.230 286 S C 1.656 176.274 174.600 0.031 0.000 0.978 286 S CA 0.457 58.676 58.200 0.033 0.000 0.934 286 S CB -0.179 63.040 63.200 0.031 0.000 0.766 286 S HN 0.518 nan 8.310 nan 0.000 0.533 287 Q N 0.279 120.093 119.800 0.023 0.000 2.424 287 Q HA 0.310 4.650 4.340 -0.000 0.000 0.204 287 Q C -0.080 175.917 176.000 -0.004 0.000 0.933 287 Q CA 0.051 55.864 55.803 0.017 0.000 0.929 287 Q CB -0.054 28.697 28.738 0.021 0.000 1.037 287 Q HN 0.615 nan 8.270 nan 0.000 0.511 288 I N 1.495 122.055 120.570 -0.018 0.000 2.581 288 I HA -0.035 4.135 4.170 -0.000 0.000 0.285 288 I C 0.367 176.356 176.117 -0.214 0.000 1.129 288 I CA -0.052 61.203 61.300 -0.074 0.000 1.397 288 I CB 0.738 38.707 38.000 -0.052 0.000 1.399 288 I HN 0.011 nan 8.210 nan 0.000 0.537 289 A N 6.900 129.575 122.820 -0.242 0.000 3.041 289 A HA 0.466 4.786 4.320 -0.000 0.000 0.307 289 A C -0.106 177.243 177.584 -0.392 0.000 1.116 289 A CA -0.405 51.402 52.037 -0.384 0.000 1.001 289 A CB -0.162 18.783 19.000 -0.091 0.000 1.112 289 A HN 0.838 nan 8.150 nan 0.000 0.556 290 C N -3.149 115.868 119.300 -0.472 0.000 2.994 290 C HA 0.791 5.251 4.460 -0.000 0.000 0.305 290 C C -3.244 171.769 174.990 0.038 0.000 1.251 290 C CA -2.335 56.608 59.018 -0.126 0.000 1.478 290 C CB 1.262 28.997 27.740 -0.008 0.000 1.922 290 C HN 0.283 nan 8.230 nan 0.000 0.472 291 P HA 0.139 nan 4.420 nan 0.000 0.259 291 P C -0.247 177.370 177.300 0.528 0.000 1.155 291 P CA 1.217 64.565 63.100 0.413 0.000 0.759 291 P CB 0.171 32.019 31.700 0.248 0.000 0.753 292 T N 3.945 118.778 114.554 0.465 0.000 2.841 292 T HA 0.316 4.666 4.350 -0.000 0.000 0.285 292 T C -1.175 173.534 174.700 0.014 0.000 0.991 292 T CA -0.245 62.005 62.100 0.250 0.000 0.966 292 T CB 0.572 69.521 68.868 0.135 0.000 0.962 292 T HN 0.141 nan 8.240 nan 0.000 0.438 293 Y N 3.954 123.989 120.300 -0.441 0.000 2.334 293 Y HA 0.651 5.201 4.550 -0.000 0.000 0.336 293 Y C -0.875 174.826 175.900 -0.331 0.000 0.960 293 Y CA -1.170 56.493 58.100 -0.729 0.000 1.164 293 Y CB 0.548 38.122 38.460 -1.477 0.000 1.155 293 Y HN 0.569 nan 8.280 nan 0.000 0.478 294 I N 7.696 128.056 120.570 -0.349 0.000 2.362 294 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 294 I C -1.314 174.667 176.117 -0.225 0.000 0.994 294 I CA -0.966 60.242 61.300 -0.153 0.000 1.158 294 I CB 1.616 39.521 38.000 -0.157 0.000 1.315 294 I HN 0.444 nan 8.210 nan 0.000 0.451 295 L N 7.551 128.785 121.223 0.020 0.000 2.298 295 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 295 L C -0.829 176.157 176.870 0.192 0.000 1.013 295 L CA 0.002 54.878 54.840 0.060 0.000 0.824 295 L CB 0.712 42.867 42.059 0.160 0.000 1.221 295 L HN 0.534 nan 8.230 nan 0.000 0.418 296 H N 3.700 122.794 119.070 0.041 0.000 2.589 296 H HA 0.594 5.150 4.556 -0.000 0.000 0.351 296 H C -0.778 174.586 175.328 0.059 0.000 1.074 296 H CA -0.518 55.579 56.048 0.081 0.000 1.203 296 H CB 1.991 31.799 29.762 0.077 0.000 1.558 296 H HN 0.789 nan 8.280 nan 0.000 0.522 297 G N 3.118 111.692 108.800 -0.376 0.000 2.322 297 G HA2 0.298 4.258 3.960 -0.000 0.000 0.309 297 G HA3 0.298 4.258 3.960 -0.000 0.000 0.309 297 G C 0.893 175.610 174.900 -0.305 0.000 1.121 297 G CA -0.476 44.501 45.100 -0.204 0.000 0.886 297 G HN 0.547 nan 8.290 nan 0.000 0.447 298 V N 2.485 122.353 119.914 -0.077 0.000 2.380 298 V HA -0.190 3.930 4.120 -0.000 0.000 0.251 298 V C 1.817 177.804 176.094 -0.177 0.000 1.063 298 V CA 1.501 63.750 62.300 -0.085 0.000 1.055 298 V CB -0.588 31.161 31.823 -0.123 0.000 0.657 298 V HN 0.749 nan 8.190 nan 0.000 0.455 299 H N -1.007 118.060 119.070 -0.005 0.000 2.538 299 H HA 0.182 4.738 4.556 -0.000 0.000 0.286 299 H C 0.436 175.756 175.328 -0.014 0.000 1.035 299 H CA -0.263 55.791 56.048 0.009 0.000 1.169 299 H CB -0.066 29.711 29.762 0.024 0.000 1.417 299 H HN 0.413 nan 8.280 nan 0.000 0.567 300 D N 1.327 121.726 120.400 -0.002 0.000 2.382 300 D HA -0.054 4.586 4.640 -0.000 0.000 0.240 300 D C 0.866 177.157 176.300 -0.016 0.000 1.146 300 D CA 0.121 54.108 54.000 -0.022 0.000 0.897 300 D CB 1.241 41.951 40.800 -0.150 0.000 1.197 300 D HN 0.201 nan 8.370 nan 0.000 0.432 301 E N 0.353 120.528 120.200 -0.042 0.000 2.338 301 E HA -0.017 4.333 4.350 -0.000 0.000 0.197 301 E C 0.213 176.732 176.600 -0.135 0.000 1.007 301 E CA 0.311 56.688 56.400 -0.038 0.000 0.849 301 E CB 0.125 29.808 29.700 -0.028 0.000 0.774 301 E HN 0.178 nan 8.360 nan 0.000 0.506 302 V N 4.114 123.858 119.914 -0.283 0.000 2.446 302 V HA 0.082 4.202 4.120 -0.000 0.000 0.276 302 V C -1.867 174.165 176.094 -0.103 0.000 1.030 302 V CA -1.317 60.652 62.300 -0.551 0.000 1.033 302 V CB 0.274 31.866 31.823 -0.385 0.000 0.993 302 V HN 0.091 nan 8.190 nan 0.000 0.477 303 P HA 0.230 nan 4.420 nan 0.000 0.276 303 P C 0.672 178.005 177.300 0.055 0.000 1.261 303 P CA -0.485 62.638 63.100 0.038 0.000 0.800 303 P CB 1.181 32.908 31.700 0.045 0.000 1.066 304 L N 0.201 121.467 121.223 0.072 0.000 2.622 304 L HA -0.073 4.267 4.340 -0.000 0.000 0.233 304 L C 2.220 179.053 176.870 -0.061 0.000 1.156 304 L CA 0.689 55.512 54.840 -0.028 0.000 0.866 304 L CB -0.783 41.369 42.059 0.155 0.000 0.980 304 L HN 0.328 nan 8.230 nan 0.000 0.448 305 S N 0.239 115.948 115.700 0.014 0.000 2.383 305 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 305 S C 1.776 176.377 174.600 0.003 0.000 1.030 305 S CA 1.208 59.427 58.200 0.031 0.000 1.002 305 S CB -0.388 62.858 63.200 0.077 0.000 0.829 305 S HN 0.467 nan 8.310 nan 0.000 0.467 306 F N 3.079 122.920 119.950 -0.182 0.000 2.091 306 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 306 F C 2.103 177.725 175.800 -0.297 0.000 1.103 306 F CA 1.054 58.926 58.000 -0.214 0.000 1.228 306 F CB -0.837 38.005 39.000 -0.264 0.000 0.984 306 F HN 0.002 nan 8.300 nan 0.000 0.477 307 V N 0.456 119.971 119.914 -0.666 0.000 2.343 307 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 307 V C 2.184 177.944 176.094 -0.557 0.000 1.051 307 V CA 2.187 63.969 62.300 -0.862 0.000 1.036 307 V CB -0.834 30.268 31.823 -1.201 0.000 0.654 307 V HN 0.253 nan 8.190 nan 0.000 0.451 308 D N -0.038 120.188 120.400 -0.291 0.000 2.097 308 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 308 D C 2.340 178.566 176.300 -0.125 0.000 0.989 308 D CA 1.845 55.780 54.000 -0.109 0.000 0.827 308 D CB -0.418 40.382 40.800 0.001 0.000 0.966 308 D HN 0.393 nan 8.370 nan 0.000 0.456 309 T N 0.548 115.020 114.554 -0.136 0.000 2.622 309 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 309 T C 2.237 176.843 174.700 -0.156 0.000 1.047 309 T CA 2.253 64.298 62.100 -0.091 0.000 1.159 309 T CB -0.540 68.324 68.868 -0.008 0.000 0.863 309 T HN 0.152 nan 8.240 nan 0.000 0.422 310 V N 0.465 120.185 119.914 -0.323 0.000 2.407 310 V HA -0.076 4.044 4.120 -0.000 0.000 0.248 310 V C 2.346 178.305 176.094 -0.225 0.000 1.055 310 V CA 1.543 63.649 62.300 -0.323 0.000 1.049 310 V CB -1.231 30.253 31.823 -0.565 0.000 0.662 310 V HN 0.410 nan 8.190 nan 0.000 0.455 311 L N 0.170 121.252 121.223 -0.234 0.000 2.156 311 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 311 L C 2.844 179.673 176.870 -0.067 0.000 1.095 311 L CA 2.047 56.804 54.840 -0.138 0.000 0.770 311 L CB -0.481 41.510 42.059 -0.114 0.000 0.914 311 L HN 0.497 nan 8.230 nan 0.000 0.439 312 E N 0.414 120.577 120.200 -0.062 0.000 2.046 312 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 312 E C 2.164 178.753 176.600 -0.019 0.000 0.982 312 E CA 1.083 57.468 56.400 -0.026 0.000 0.800 312 E CB 0.151 29.841 29.700 -0.017 0.000 0.756 312 E HN 0.442 nan 8.360 nan 0.000 0.449 313 L N 0.339 121.544 121.223 -0.031 0.000 2.425 313 L HA 0.151 4.491 4.340 -0.000 0.000 0.215 313 L C 0.452 177.321 176.870 -0.002 0.000 1.065 313 L CA -0.195 54.639 54.840 -0.009 0.000 0.842 313 L CB 0.823 42.881 42.059 -0.002 0.000 1.033 313 L HN -0.093 nan 8.230 nan 0.000 0.474 314 V N 2.804 122.705 119.914 -0.021 0.000 2.521 314 V HA 0.108 4.228 4.120 -0.000 0.000 0.286 314 V C -1.864 174.253 176.094 0.037 0.000 1.034 314 V CA -1.400 60.904 62.300 0.006 0.000 1.045 314 V CB 0.086 31.897 31.823 -0.020 0.000 0.974 314 V HN 0.058 nan 8.190 nan 0.000 0.480 315 P HA 0.082 nan 4.420 nan 0.000 0.266 315 P C 0.581 177.936 177.300 0.092 0.000 1.195 315 P CA 0.038 63.205 63.100 0.112 0.000 0.768 315 P CB 0.991 32.811 31.700 0.201 0.000 0.838 316 A N 4.072 126.910 122.820 0.031 0.000 1.908 316 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 316 A C 1.849 179.413 177.584 -0.032 0.000 1.181 316 A CA 1.633 53.670 52.037 0.001 0.000 0.627 316 A CB -1.116 17.881 19.000 -0.006 0.000 0.818 316 A HN 0.692 nan 8.150 nan 0.000 0.445 317 E N -0.159 119.970 120.200 -0.119 0.000 2.401 317 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 317 E C 0.972 177.391 176.600 -0.302 0.000 1.023 317 E CA 1.676 57.931 56.400 -0.242 0.000 0.859 317 E CB -0.544 28.950 29.700 -0.343 0.000 0.780 317 E HN 0.875 nan 8.360 nan 0.000 0.523 318 H N -0.394 118.714 119.070 0.062 0.000 2.885 318 H HA 0.252 4.808 4.556 -0.000 0.000 0.260 318 H C 0.055 175.450 175.328 0.112 0.000 0.985 318 H CA -0.471 55.636 56.048 0.098 0.000 1.210 318 H CB 0.603 30.419 29.762 0.090 0.000 1.466 318 H HN 0.002 nan 8.280 nan 0.000 0.493 319 L N 2.614 123.920 121.223 0.139 0.000 2.325 319 L HA 0.188 4.528 4.340 -0.000 0.000 0.284 319 L C -0.534 176.346 176.870 0.016 0.000 1.089 319 L CA -0.072 54.799 54.840 0.052 0.000 0.836 319 L CB 0.192 42.242 42.059 -0.016 0.000 1.184 319 L HN 0.159 nan 8.230 nan 0.000 0.444 320 N N 5.568 124.249 118.700 -0.031 0.000 2.527 320 N HA 0.198 4.938 4.740 -0.000 0.000 0.236 320 N C -1.076 174.194 175.510 -0.400 0.000 0.999 320 N CA -0.517 52.439 53.050 -0.157 0.000 0.935 320 N CB 1.482 39.907 38.487 -0.102 0.000 1.132 320 N HN 0.418 nan 8.380 nan 0.000 0.511 321 L N 3.607 124.648 121.223 -0.302 0.000 2.276 321 L HA 0.392 4.732 4.340 -0.000 0.000 0.286 321 L C -0.747 175.920 176.870 -0.338 0.000 1.061 321 L CA -0.451 54.183 54.840 -0.344 0.000 0.807 321 L CB 1.232 43.127 42.059 -0.273 0.000 1.177 321 L HN 0.126 nan 8.230 nan 0.000 0.429 322 V N 6.260 125.936 119.914 -0.398 0.000 2.349 322 V HA 0.399 4.519 4.120 -0.000 0.000 0.284 322 V C -0.430 175.599 176.094 -0.108 0.000 1.014 322 V CA -0.722 61.425 62.300 -0.254 0.000 0.826 322 V CB 1.584 33.206 31.823 -0.336 0.000 1.009 322 V HN 0.484 nan 8.190 nan 0.000 0.431 323 V N 4.342 124.249 119.914 -0.012 0.000 2.350 323 V HA 0.440 4.560 4.120 -0.000 0.000 0.276 323 V C 0.074 176.226 176.094 0.095 0.000 1.028 323 V CA -0.588 61.758 62.300 0.077 0.000 0.860 323 V CB 1.569 33.501 31.823 0.182 0.000 0.990 323 V HN 0.764 nan 8.190 nan 0.000 0.453 324 E N 4.443 124.693 120.200 0.084 0.000 2.081 324 E HA 0.160 4.510 4.350 -0.000 0.000 0.276 324 E C 0.733 177.394 176.600 0.103 0.000 0.950 324 E CA -0.381 56.068 56.400 0.082 0.000 0.776 324 E CB 1.697 31.436 29.700 0.065 0.000 1.094 324 E HN 0.794 nan 8.360 nan 0.000 0.402 325 K N 2.067 122.534 120.400 0.111 0.000 2.283 325 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 325 K C 0.291 177.017 176.600 0.209 0.000 1.048 325 K CA 1.140 57.497 56.287 0.117 0.000 0.948 325 K CB 0.327 32.887 32.500 0.099 0.000 0.742 325 K HN 0.104 nan 8.250 nan 0.000 0.458 326 D N 1.116 121.637 120.400 0.202 0.000 2.367 326 D HA 0.049 4.689 4.640 -0.000 0.000 0.207 326 D C 0.660 177.088 176.300 0.213 0.000 1.034 326 D CA 0.356 54.488 54.000 0.219 0.000 0.861 326 D CB 0.271 41.130 40.800 0.098 0.000 0.943 326 D HN 0.376 nan 8.370 nan 0.000 0.515 327 G N 1.702 110.619 108.800 0.194 0.000 2.441 327 G HA2 0.241 4.201 3.960 -0.000 0.000 0.243 327 G HA3 0.241 4.201 3.960 -0.000 0.000 0.243 327 G C 0.282 175.272 174.900 0.149 0.000 1.281 327 G CA -0.306 44.869 45.100 0.125 0.000 0.854 327 G HN 0.006 nan 8.290 nan 0.000 0.560 328 D N -0.523 119.935 120.400 0.096 0.000 2.511 328 D HA 0.137 4.777 4.640 -0.000 0.000 0.283 328 D C 0.380 176.714 176.300 0.057 0.000 1.198 328 D CA -0.840 53.222 54.000 0.104 0.000 1.097 328 D CB -0.355 40.511 40.800 0.109 0.000 1.160 328 D HN 0.403 nan 8.370 nan 0.000 0.589 329 H N -1.157 117.900 119.070 -0.021 0.000 3.107 329 H HA 0.094 4.650 4.556 -0.000 0.000 0.301 329 H C 0.480 175.706 175.328 -0.170 0.000 0.981 329 H CA -0.067 55.936 56.048 -0.075 0.000 1.443 329 H CB -0.472 29.274 29.762 -0.026 0.000 1.479 329 H HN 0.520 nan 8.280 nan 0.000 0.564 330 C N 3.133 122.042 119.300 -0.652 0.000 4.320 330 C HA -0.282 4.178 4.460 -0.000 0.000 0.281 330 C C 1.547 176.366 174.990 -0.286 0.000 1.432 330 C CA 0.298 58.904 59.018 -0.687 0.000 1.884 330 C CB -2.918 23.947 27.740 -1.458 0.000 1.378 330 C HN 1.095 nan 8.230 nan 0.000 0.771 331 C N -0.984 118.229 119.300 -0.145 0.000 4.274 331 C HA -0.197 4.263 4.460 -0.000 0.000 0.297 331 C C 1.596 176.618 174.990 0.052 0.000 1.446 331 C CA 1.056 60.075 59.018 0.002 0.000 2.016 331 C CB -2.663 25.113 27.740 0.060 0.000 1.273 331 C HN 0.818 nan 8.230 nan 0.000 0.782 332 H N 1.214 120.358 119.070 0.122 0.000 2.457 332 H HA -0.062 4.494 4.556 -0.000 0.000 0.294 332 H C 1.951 177.343 175.328 0.108 0.000 1.064 332 H CA 1.822 57.946 56.048 0.126 0.000 1.330 332 H CB -0.071 29.744 29.762 0.088 0.000 1.395 332 H HN 0.897 nan 8.280 nan 0.000 0.541 333 N N 1.086 119.906 118.700 0.200 0.000 2.521 333 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 333 N C 1.164 176.736 175.510 0.103 0.000 1.146 333 N CA 0.287 53.421 53.050 0.140 0.000 0.893 333 N CB -0.493 38.054 38.487 0.101 0.000 0.975 333 N HN 0.332 nan 8.380 nan 0.000 0.451 334 L N -0.741 120.545 121.223 0.106 0.000 2.667 334 L HA 0.341 4.681 4.340 -0.000 0.000 0.232 334 L C 1.164 178.079 176.870 0.075 0.000 1.138 334 L CA 0.014 54.901 54.840 0.078 0.000 0.921 334 L CB -0.574 41.526 42.059 0.069 0.000 1.180 334 L HN 0.285 nan 8.230 nan 0.000 0.487 335 G N 1.218 110.076 108.800 0.097 0.000 2.598 335 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.244 335 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.244 335 G C 0.433 175.380 174.900 0.078 0.000 1.302 335 G CA 0.196 45.347 45.100 0.086 0.000 0.903 335 G HN 0.169 nan 8.290 nan 0.000 0.575 336 I N 0.863 121.463 120.570 0.050 0.000 2.928 336 I HA 0.051 4.221 4.170 -0.000 0.000 0.266 336 I C 2.741 178.855 176.117 -0.004 0.000 1.234 336 I CA 1.434 62.751 61.300 0.027 0.000 1.483 336 I CB -0.247 37.762 38.000 0.015 0.000 1.097 336 I HN 0.611 nan 8.210 nan 0.000 0.455 337 R N 1.454 121.956 120.500 0.004 0.000 2.080 337 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 337 R C -0.624 175.661 176.300 -0.026 0.000 1.137 337 R CA 1.929 58.025 56.100 -0.006 0.000 0.943 337 R CB -1.416 28.890 30.300 0.009 0.000 0.846 337 R HN 0.257 nan 8.270 nan 0.000 0.431 338 P HA -0.128 nan 4.420 nan 0.000 0.218 338 P C 0.716 177.908 177.300 -0.180 0.000 1.148 338 P CA 1.474 64.538 63.100 -0.060 0.000 0.822 338 P CB -0.143 31.534 31.700 -0.037 0.000 0.784 339 R N -0.614 119.758 120.500 -0.213 0.000 2.075 339 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 339 R C 2.358 178.525 176.300 -0.222 0.000 1.126 339 R CA 1.102 57.006 56.100 -0.326 0.000 0.963 339 R CB -1.155 29.003 30.300 -0.236 0.000 0.858 339 R HN 0.243 nan 8.270 nan 0.000 0.435 340 L N 0.951 122.097 121.223 -0.129 0.000 2.079 340 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 340 L C 1.256 178.074 176.870 -0.087 0.000 1.081 340 L CA 1.001 55.785 54.840 -0.094 0.000 0.752 340 L CB -0.527 41.497 42.059 -0.059 0.000 0.896 340 L HN 0.207 nan 8.230 nan 0.000 0.433 344 D N -0.639 119.768 120.400 0.011 0.000 2.183 344 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 344 D C 1.372 177.773 176.300 0.169 0.000 0.969 344 D CA 1.324 55.363 54.000 0.065 0.000 0.842 344 D CB -0.206 40.606 40.800 0.020 0.000 0.957 344 D HN 0.690 nan 8.370 nan 0.000 0.484 345 W N 1.351 122.608 121.300 -0.073 0.000 2.409 345 W HA -0.019 4.641 4.660 -0.000 0.000 0.299 345 W C 1.943 178.443 176.519 -0.031 0.000 1.203 345 W CA 0.750 58.059 57.345 -0.060 0.000 1.298 345 W CB -0.310 29.015 29.460 -0.224 0.000 1.127 345 W HN -0.137 nan 8.180 nan 0.000 0.528 346 L N -0.226 121.090 121.223 0.154 0.000 2.079 346 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 346 L C 2.433 179.273 176.870 -0.050 0.000 1.081 346 L CA 1.780 56.629 54.840 0.016 0.000 0.752 346 L CB -1.227 40.892 42.059 0.099 0.000 0.896 346 L HN 0.129 nan 8.230 nan 0.000 0.433 347 Y N 0.968 121.216 120.300 -0.087 0.000 2.181 347 Y HA -0.287 4.263 4.550 -0.000 0.000 0.288 347 Y C 2.294 178.121 175.900 -0.123 0.000 1.146 347 Y CA 1.793 59.845 58.100 -0.080 0.000 1.164 347 Y CB -0.152 38.280 38.460 -0.047 0.000 0.982 347 Y HN 0.208 nan 8.280 nan 0.000 0.515 348 D N -0.133 120.211 120.400 -0.093 0.000 2.097 348 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 348 D C 2.401 178.490 176.300 -0.352 0.000 0.989 348 D CA 2.240 56.108 54.000 -0.220 0.000 0.827 348 D CB -0.666 40.036 40.800 -0.162 0.000 0.966 348 D HN 0.455 nan 8.370 nan 0.000 0.456 349 V N -1.176 118.455 119.914 -0.471 0.000 2.379 349 V HA -0.067 4.053 4.120 -0.000 0.000 0.245 349 V C 2.271 178.191 176.094 -0.289 0.000 1.044 349 V CA 1.098 63.128 62.300 -0.450 0.000 1.036 349 V CB -0.698 30.704 31.823 -0.701 0.000 0.664 349 V HN 0.089 nan 8.190 nan 0.000 0.453 350 L N -0.680 120.388 121.223 -0.259 0.000 2.470 350 L HA 0.191 4.531 4.340 -0.000 0.000 0.219 350 L C 2.241 178.993 176.870 -0.197 0.000 1.071 350 L CA 0.425 55.161 54.840 -0.175 0.000 0.850 350 L CB 0.389 42.387 42.059 -0.101 0.000 1.040 350 L HN 0.226 nan 8.230 nan 0.000 0.475 351 V N -0.556 119.163 119.914 -0.325 0.000 2.627 351 V HA 0.248 4.368 4.120 -0.000 0.000 0.239 351 V C 1.233 177.086 176.094 -0.402 0.000 1.077 351 V CA 0.468 62.536 62.300 -0.387 0.000 1.103 351 V CB -0.344 31.130 31.823 -0.581 0.000 0.802 351 V HN 0.220 nan 8.190 nan 0.000 0.482 352 A N 1.096 123.596 122.820 -0.533 0.000 2.425 352 A HA 0.512 4.832 4.320 -0.000 0.000 0.249 352 A C 1.151 178.609 177.584 -0.211 0.000 1.084 352 A CA 0.424 52.255 52.037 -0.343 0.000 0.781 352 A CB 0.128 18.940 19.000 -0.314 0.000 1.019 352 A HN 0.559 nan 8.150 nan 0.000 0.490 353 G N 1.510 110.226 108.800 -0.141 0.000 3.180 353 G HA2 0.285 4.245 3.960 -0.000 0.000 0.252 353 G HA3 0.285 4.245 3.960 -0.000 0.000 0.252 353 G C 0.245 175.091 174.900 -0.090 0.000 0.871 353 G CA 0.014 45.054 45.100 -0.101 0.000 1.979 353 G HN 0.651 nan 8.290 nan 0.000 0.624 354 K N 0.703 121.034 120.400 -0.116 0.000 2.450 354 K HA 0.319 4.639 4.320 -0.000 0.000 0.257 354 K C -0.449 176.090 176.600 -0.101 0.000 0.953 354 K CA -0.920 55.308 56.287 -0.099 0.000 0.844 354 K CB 0.968 33.402 32.500 -0.110 0.000 1.103 354 K HN 0.080 nan 8.250 nan 0.000 0.429 355 K N 3.926 124.289 120.400 -0.062 0.000 2.250 355 K HA 0.157 4.477 4.320 -0.000 0.000 0.280 355 K C -1.006 175.578 176.600 -0.026 0.000 1.098 355 K CA -0.454 55.806 56.287 -0.045 0.000 0.916 355 K CB 0.634 33.119 32.500 -0.025 0.000 1.209 355 K HN 0.227 nan 8.250 nan 0.000 0.461 356 V N 3.799 123.696 119.914 -0.030 0.000 2.498 356 V HA 0.490 4.610 4.120 -0.000 0.000 0.279 356 V C 0.549 176.688 176.094 0.075 0.000 1.048 356 V CA -0.798 61.519 62.300 0.029 0.000 0.967 356 V CB 0.833 32.675 31.823 0.032 0.000 0.988 356 V HN 0.884 nan 8.190 nan 0.000 0.473 357 A N 6.925 129.791 122.820 0.077 0.000 2.302 357 A HA 0.692 5.012 4.320 -0.000 0.000 0.285 357 A C -2.114 175.522 177.584 0.087 0.000 1.105 357 A CA -1.711 50.363 52.037 0.061 0.000 0.816 357 A CB 0.078 19.102 19.000 0.040 0.000 1.067 357 A HN 0.730 nan 8.150 nan 0.000 0.489 358 P HA 0.088 nan 4.420 nan 0.000 0.258 358 P C -0.175 177.154 177.300 0.047 0.000 1.214 358 P CA 0.724 63.856 63.100 0.054 0.000 0.872 358 P CB 0.232 31.941 31.700 0.016 0.000 0.890 362 G N 3.137 111.995 108.800 0.097 0.000 2.141 362 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 362 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 362 G C -0.815 174.242 174.900 0.262 0.000 0.982 362 G CA 0.279 45.461 45.100 0.137 0.000 0.662 362 G HN 0.451 nan 8.290 nan 0.000 0.527 363 W N 1.526 122.807 121.300 -0.031 0.000 3.274 363 W HA 0.486 5.146 4.660 -0.000 0.000 0.327 363 W C -1.909 174.591 176.519 -0.033 0.000 1.172 363 W CA -1.152 56.172 57.345 -0.036 0.000 1.217 363 W CB 1.677 31.104 29.460 -0.055 0.000 1.376 363 W HN 0.119 nan 8.180 nan 0.000 0.507 364 P HA 0.146 nan 4.420 nan 0.000 0.271 364 P C -0.068 176.843 177.300 -0.650 0.000 1.233 364 P CA -0.163 62.339 63.100 -0.996 0.000 0.789 364 P CB 0.837 32.151 31.700 -0.643 0.000 0.951 365 L N -0.796 119.915 121.223 -0.854 0.000 2.461 365 L HA 0.140 4.480 4.340 -0.000 0.000 0.259 365 L C 1.156 177.885 176.870 -0.236 0.000 1.248 365 L CA 0.062 54.675 54.840 -0.379 0.000 0.823 365 L CB -0.298 41.563 42.059 -0.329 0.000 1.111 365 L HN 0.242 nan 8.230 nan 0.000 0.516 366 E N -0.377 119.748 120.200 -0.125 0.000 2.442 366 E HA 0.132 4.482 4.350 -0.000 0.000 0.195 366 E C 0.628 177.179 176.600 -0.082 0.000 1.030 366 E CA 1.059 57.407 56.400 -0.087 0.000 0.869 366 E CB -0.209 29.465 29.700 -0.043 0.000 0.857 366 E HN 0.867 nan 8.360 nan 0.000 0.505 367 H N 0.000 119.016 119.070 -0.089 0.000 2.539 367 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 367 H CA 0.000 nan 56.048 nan 0.000 1.023 367 H CB 0.000 nan 29.762 nan 0.000 1.292 367 H HN 0.000 nan 8.280 nan 0.000 0.496