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 2vgr_1_D DATA FIRST_RESID 21 DATA SEQUENCE KTIWQNYIDA LFETFPQLEI SEVWAKWDGG NVTKDGGDAK LTANIRTGEH DATA SEQUENCE FLKAREAHIV DPNSDIYNTI LYPKTGADLP CFGMDLMKFS DKKVIIVFDF DATA SEQUENCE QHPREKYLFS VDGLPEDDGK YRFFEMGNHF SKNIFVRYCK PDEVDQYLDT DATA SEQUENCE FKLYLTKYKE MIDNNKPVGE DTTVYSDFDT YMTELDPVRG YMKNKFGEGR DATA SEQUENCE SEAFVNDFLF SYK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.658 176.600 0.097 0.000 0.988 21 K CA 0.000 56.336 56.287 0.082 0.000 0.838 21 K CB 0.000 32.527 32.500 0.045 0.000 1.064 22 T N 0.764 115.362 114.554 0.073 0.000 2.909 22 T HA 0.310 4.658 4.350 -0.003 0.000 0.299 22 T C 1.106 175.752 174.700 -0.091 0.000 1.073 22 T CA -0.709 61.424 62.100 0.055 0.000 0.999 22 T CB 1.236 70.175 68.868 0.118 0.000 1.098 22 T HN 0.627 nan 8.240 nan 0.000 0.477 23 I N -2.359 118.042 120.570 -0.281 0.000 3.083 23 I HA 0.123 4.292 4.170 -0.003 0.000 0.273 23 I C 0.872 176.720 176.117 -0.449 0.000 1.297 23 I CA 0.748 61.779 61.300 -0.449 0.000 1.452 23 I CB -0.335 37.240 38.000 -0.708 0.000 1.078 23 I HN 0.590 nan 8.210 nan 0.000 0.484 24 W N 0.470 121.697 121.300 -0.122 0.000 3.220 24 W HA 0.222 4.881 4.660 -0.003 0.000 0.328 24 W C 2.280 178.676 176.519 -0.205 0.000 1.205 24 W CA -0.635 56.573 57.345 -0.227 0.000 1.773 24 W CB 0.136 29.349 29.460 -0.412 0.000 1.086 24 W HN 0.093 nan 8.180 nan 0.000 0.622 25 Q N 1.344 121.163 119.800 0.032 0.000 2.181 25 Q HA -0.199 4.139 4.340 -0.003 0.000 0.205 25 Q C 1.635 177.638 176.000 0.004 0.000 0.980 25 Q CA 1.762 57.559 55.803 -0.010 0.000 0.862 25 Q CB -0.313 28.425 28.738 0.001 0.000 0.905 25 Q HN 0.157 nan 8.270 nan 0.000 0.429 26 N N -1.317 117.406 118.700 0.040 0.000 2.300 26 N HA -0.089 4.649 4.740 -0.003 0.000 0.179 26 N C 1.273 176.741 175.510 -0.069 0.000 1.016 26 N CA 0.933 53.976 53.050 -0.011 0.000 0.876 26 N CB -0.239 38.229 38.487 -0.031 0.000 0.979 26 N HN 0.385 nan 8.380 nan 0.000 0.432 27 Y N 1.554 121.755 120.300 -0.165 0.000 2.133 27 Y HA -0.000 4.548 4.550 -0.003 0.000 0.287 27 Y C 2.361 178.102 175.900 -0.265 0.000 1.134 27 Y CA 0.800 58.682 58.100 -0.364 0.000 1.133 27 Y CB -0.342 37.749 38.460 -0.614 0.000 0.987 27 Y HN -0.082 nan 8.280 nan 0.000 0.502 28 I N 0.042 120.513 120.570 -0.165 0.000 2.194 28 I HA -0.370 3.799 4.170 -0.003 0.000 0.246 28 I C 1.836 177.921 176.117 -0.053 0.000 1.093 28 I CA 1.584 62.748 61.300 -0.226 0.000 1.355 28 I CB -0.385 37.437 38.000 -0.298 0.000 1.046 28 I HN 0.275 nan 8.210 nan 0.000 0.413 29 D N 0.857 121.258 120.400 0.002 0.000 2.117 29 D HA -0.138 4.501 4.640 -0.003 0.000 0.197 29 D C 2.287 178.607 176.300 0.033 0.000 0.987 29 D CA 1.551 55.582 54.000 0.052 0.000 0.829 29 D CB -0.215 40.603 40.800 0.030 0.000 0.961 29 D HN 0.378 nan 8.370 nan 0.000 0.460 30 A N 1.135 123.963 122.820 0.013 0.000 1.883 30 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 30 A C 2.204 179.794 177.584 0.010 0.000 1.186 30 A CA 1.331 53.385 52.037 0.029 0.000 0.624 30 A CB -0.856 18.209 19.000 0.107 0.000 0.822 30 A HN 0.265 nan 8.150 nan 0.000 0.444 31 L N -1.431 119.794 121.223 0.005 0.000 2.012 31 L HA -0.111 4.228 4.340 -0.003 0.000 0.210 31 L C 1.866 178.642 176.870 -0.156 0.000 1.073 31 L CA 2.153 56.903 54.840 -0.150 0.000 0.748 31 L CB -0.708 41.130 42.059 -0.368 0.000 0.891 31 L HN 0.319 nan 8.230 nan 0.000 0.431 32 F N -0.379 119.657 119.950 0.144 0.000 2.797 32 F HA 0.140 4.666 4.527 -0.002 0.000 0.302 32 F C 2.232 178.072 175.800 0.067 0.000 1.130 32 F CA 0.201 58.275 58.000 0.123 0.000 1.387 32 F CB -0.663 38.397 39.000 0.100 0.000 1.107 32 F HN 0.197 nan 8.300 nan 0.000 0.577 33 E N 0.073 120.358 120.200 0.143 0.000 2.072 33 E HA -0.149 4.200 4.350 -0.003 0.000 0.190 33 E C 2.310 178.896 176.600 -0.024 0.000 0.982 33 E CA 1.882 58.314 56.400 0.053 0.000 0.803 33 E CB -0.148 29.558 29.700 0.011 0.000 0.755 33 E HN 0.412 nan 8.360 nan 0.000 0.453 34 T N -1.194 113.294 114.554 -0.110 0.000 2.857 34 T HA -0.095 4.254 4.350 -0.003 0.000 0.266 34 T C 0.702 175.110 174.700 -0.488 0.000 1.048 34 T CA 0.731 62.615 62.100 -0.360 0.000 1.139 34 T CB -0.091 68.472 68.868 -0.509 0.000 0.874 34 T HN -0.045 nan 8.240 nan 0.000 0.455 35 F N 2.438 122.461 119.950 0.120 0.000 2.523 35 F HA 0.420 4.946 4.527 -0.003 0.000 0.322 35 F C -2.010 173.917 175.800 0.212 0.000 1.361 35 F CA -2.876 55.230 58.000 0.177 0.000 1.151 35 F CB 1.773 40.863 39.000 0.149 0.000 1.391 35 F HN 0.035 nan 8.300 nan 0.000 0.566 36 P HA -0.159 nan 4.420 nan 0.000 0.233 36 P C 1.283 178.668 177.300 0.142 0.000 1.167 36 P CA 0.882 64.094 63.100 0.186 0.000 0.770 36 P CB 0.216 31.983 31.700 0.111 0.000 0.837 37 Q N 0.234 120.146 119.800 0.186 0.000 2.297 37 Q HA -0.057 4.282 4.340 -0.003 0.000 0.204 37 Q C 0.818 176.874 176.000 0.093 0.000 0.962 37 Q CA 0.677 56.560 55.803 0.134 0.000 0.879 37 Q CB -0.931 27.905 28.738 0.163 0.000 0.947 37 Q HN 0.321 nan 8.270 nan 0.000 0.462 38 L N 3.200 124.481 121.223 0.096 0.000 2.415 38 L HA 0.180 4.519 4.340 -0.003 0.000 0.269 38 L C 0.018 176.794 176.870 -0.157 0.000 1.244 38 L CA 0.097 54.929 54.840 -0.013 0.000 1.113 38 L CB -0.015 42.057 42.059 0.022 0.000 1.352 38 L HN 0.088 nan 8.230 nan 0.000 0.433 39 E N 2.513 122.655 120.200 -0.097 0.000 2.231 39 E HA 0.357 4.705 4.350 -0.003 0.000 0.277 39 E C -0.161 176.379 176.600 -0.101 0.000 0.999 39 E CA -0.977 55.350 56.400 -0.122 0.000 0.827 39 E CB 2.241 31.907 29.700 -0.057 0.000 1.101 39 E HN 0.359 nan 8.360 nan 0.000 0.393 40 I N 2.429 122.932 120.570 -0.111 0.000 2.821 40 I HA -0.185 3.983 4.170 -0.003 0.000 0.294 40 I C 1.366 177.472 176.117 -0.018 0.000 1.210 40 I CA 0.856 62.123 61.300 -0.054 0.000 1.430 40 I CB 0.239 38.215 38.000 -0.040 0.000 1.356 40 I HN 0.542 nan 8.210 nan 0.000 0.563 41 S N 3.599 119.302 115.700 0.007 0.000 2.549 41 S HA 0.237 4.705 4.470 -0.003 0.000 0.225 41 S C 0.292 174.916 174.600 0.040 0.000 1.039 41 S CA -0.429 57.783 58.200 0.021 0.000 0.942 41 S CB 0.417 63.631 63.200 0.024 0.000 0.881 41 S HN 0.721 nan 8.310 nan 0.000 0.503 42 E N 1.031 121.267 120.200 0.060 0.000 2.291 42 E HA 0.416 4.764 4.350 -0.003 0.000 0.276 42 E C -1.794 174.868 176.600 0.103 0.000 0.896 42 E CA -0.581 55.871 56.400 0.086 0.000 0.774 42 E CB 2.477 32.254 29.700 0.129 0.000 1.227 42 E HN 0.125 nan 8.360 nan 0.000 0.413 43 V N 5.528 125.479 119.914 0.061 0.000 2.372 43 V HA 0.063 4.182 4.120 -0.003 0.000 0.261 43 V C 0.568 176.683 176.094 0.035 0.000 1.055 43 V CA -0.225 62.097 62.300 0.037 0.000 0.930 43 V CB 0.406 32.223 31.823 -0.009 0.000 1.031 43 V HN 0.825 nan 8.190 nan 0.000 0.479 44 W N 4.851 126.070 121.300 -0.134 0.000 2.453 44 W HA 0.403 5.062 4.660 -0.002 0.000 0.289 44 W C 0.800 177.141 176.519 -0.296 0.000 1.215 44 W CA 0.876 58.124 57.345 -0.162 0.000 1.297 44 W CB 0.364 29.737 29.460 -0.145 0.000 1.113 44 W HN 0.585 nan 8.180 nan 0.000 0.551 45 A N 0.852 123.450 122.820 -0.370 0.000 2.547 45 A HA 0.588 4.906 4.320 -0.003 0.000 0.297 45 A C -1.339 175.909 177.584 -0.561 0.000 1.056 45 A CA -0.823 50.752 52.037 -0.770 0.000 0.688 45 A CB 1.359 19.379 19.000 -1.634 0.000 1.282 45 A HN -0.002 nan 8.150 nan 0.000 0.400 46 K N 2.118 122.282 120.400 -0.393 0.000 2.604 46 K HA 0.361 4.680 4.320 -0.003 0.000 0.247 46 K C -1.931 174.701 176.600 0.053 0.000 0.956 46 K CA -0.242 55.938 56.287 -0.179 0.000 0.896 46 K CB 1.351 33.816 32.500 -0.059 0.000 1.131 46 K HN 0.657 nan 8.250 nan 0.000 0.440 47 W N 1.773 123.023 121.300 -0.083 0.000 2.736 47 W HA 0.377 5.036 4.660 -0.003 0.000 0.335 47 W C -0.151 176.453 176.519 0.141 0.000 1.059 47 W CA -0.847 56.491 57.345 -0.013 0.000 1.226 47 W CB 1.275 30.671 29.460 -0.107 0.000 1.416 47 W HN 0.373 nan 8.180 nan 0.000 0.505 48 D N 0.587 121.207 120.400 0.366 0.000 2.198 48 D HA 0.696 5.334 4.640 -0.003 0.000 0.247 48 D C 0.347 176.749 176.300 0.169 0.000 1.010 48 D CA -0.047 54.099 54.000 0.243 0.000 0.880 48 D CB 2.663 43.527 40.800 0.107 0.000 1.209 48 D HN 0.497 nan 8.370 nan 0.000 0.451 49 G N -0.894 107.872 108.800 -0.057 0.000 2.494 49 G HA2 0.578 4.537 3.960 -0.003 0.000 0.308 49 G HA3 0.578 4.537 3.960 -0.003 0.000 0.308 49 G C -0.017 174.623 174.900 -0.433 0.000 1.263 49 G CA 0.332 45.192 45.100 -0.400 0.000 0.840 49 G HN 0.789 nan 8.290 nan 0.000 0.479 50 G N -0.418 108.058 108.800 -0.540 0.000 2.553 50 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.242 50 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.242 50 G C -0.021 174.749 174.900 -0.217 0.000 1.277 50 G CA 0.075 44.958 45.100 -0.361 0.000 0.910 50 G HN 1.132 nan 8.290 nan 0.000 0.576 51 N N -0.373 118.235 118.700 -0.154 0.000 2.453 51 N HA 0.316 5.054 4.740 -0.003 0.000 0.253 51 N C 0.423 175.880 175.510 -0.088 0.000 1.252 51 N CA 0.098 53.085 53.050 -0.105 0.000 0.917 51 N CB 1.310 39.750 38.487 -0.078 0.000 1.117 51 N HN 0.504 nan 8.380 nan 0.000 0.442 52 V N 0.757 120.629 119.914 -0.070 0.000 2.686 52 V HA 0.291 4.410 4.120 -0.003 0.000 0.295 52 V C 1.016 177.085 176.094 -0.042 0.000 1.057 52 V CA 0.093 62.359 62.300 -0.056 0.000 1.012 52 V CB 1.204 32.997 31.823 -0.051 0.000 1.006 52 V HN 1.004 nan 8.190 nan 0.000 0.477 53 T N 2.448 116.981 114.554 -0.035 0.000 2.385 53 T HA 0.429 4.778 4.350 -0.003 0.000 0.173 53 T C -0.828 173.860 174.700 -0.020 0.000 0.742 53 T CA -0.808 61.277 62.100 -0.025 0.000 1.258 53 T CB 0.581 69.436 68.868 -0.023 0.000 2.426 53 T HN 0.330 nan 8.240 nan 0.000 0.405 54 K N 1.875 122.265 120.400 -0.016 0.000 2.323 54 K HA 0.636 4.954 4.320 -0.003 0.000 0.259 54 K C -1.210 175.385 176.600 -0.009 0.000 0.947 54 K CA -0.408 55.872 56.287 -0.011 0.000 0.819 54 K CB 1.022 33.517 32.500 -0.008 0.000 1.109 54 K HN 0.592 nan 8.250 nan 0.000 0.429 55 D N 1.159 121.554 120.400 -0.008 0.000 3.012 55 D HA -0.200 4.438 4.640 -0.003 0.000 0.222 55 D C 0.632 176.930 176.300 -0.002 0.000 1.167 55 D CA 2.054 56.051 54.000 -0.004 0.000 0.854 55 D CB -1.028 39.772 40.800 0.000 0.000 1.107 55 D HN 0.857 nan 8.370 nan 0.000 0.421 56 G N -2.118 106.676 108.800 -0.010 0.000 2.251 56 G HA2 0.502 4.460 3.960 -0.003 0.000 0.058 56 G HA3 0.502 4.460 3.960 -0.003 0.000 0.058 56 G C 0.064 174.947 174.900 -0.027 0.000 0.922 56 G CA 0.244 45.338 45.100 -0.011 0.000 1.133 56 G HN 0.858 nan 8.290 nan 0.000 0.410 57 G N -0.740 108.043 108.800 -0.028 0.000 2.866 57 G HA2 0.566 4.525 3.960 -0.003 0.000 0.289 57 G HA3 0.566 4.525 3.960 -0.003 0.000 0.289 57 G C 0.129 175.004 174.900 -0.042 0.000 1.396 57 G CA 1.007 46.075 45.100 -0.054 0.000 0.848 57 G HN 0.885 nan 8.290 nan 0.000 0.515 58 D N -0.852 119.512 120.400 -0.059 0.000 2.305 58 D HA 0.234 4.873 4.640 -0.003 0.000 0.206 58 D C 1.185 177.466 176.300 -0.033 0.000 0.974 58 D CA 0.647 54.623 54.000 -0.040 0.000 0.871 58 D CB 0.075 40.850 40.800 -0.041 0.000 0.947 58 D HN 0.536 nan 8.370 nan 0.000 0.516 59 A N -0.011 122.766 122.820 -0.072 0.000 2.301 59 A HA 0.573 4.891 4.320 -0.003 0.000 0.312 59 A C -0.224 177.410 177.584 0.083 0.000 1.182 59 A CA -0.568 51.445 52.037 -0.041 0.000 0.826 59 A CB 0.821 19.683 19.000 -0.231 0.000 1.134 59 A HN 0.068 nan 8.150 nan 0.000 0.501 60 K N 1.810 122.319 120.400 0.181 0.000 2.507 60 K HA 0.563 4.881 4.320 -0.003 0.000 0.251 60 K C -1.796 174.910 176.600 0.176 0.000 0.943 60 K CA -0.395 56.014 56.287 0.202 0.000 0.794 60 K CB 1.756 34.302 32.500 0.075 0.000 1.188 60 K HN 0.712 nan 8.250 nan 0.000 0.428 61 L N 2.772 124.068 121.223 0.121 0.000 2.322 61 L HA 0.601 4.939 4.340 -0.003 0.000 0.281 61 L C -1.259 175.481 176.870 -0.216 0.000 1.014 61 L CA -0.158 54.580 54.840 -0.171 0.000 0.815 61 L CB 2.000 43.701 42.059 -0.597 0.000 1.247 61 L HN 0.579 nan 8.230 nan 0.000 0.421 62 T N 4.035 118.486 114.554 -0.173 0.000 2.812 62 T HA 0.749 5.097 4.350 -0.003 0.000 0.282 62 T C -0.600 174.002 174.700 -0.163 0.000 0.990 62 T CA -0.469 61.551 62.100 -0.135 0.000 0.960 62 T CB 1.617 70.492 68.868 0.013 0.000 0.948 62 T HN 0.706 nan 8.240 nan 0.000 0.438 63 A N 4.001 126.658 122.820 -0.272 0.000 2.457 63 A HA 0.673 4.991 4.320 -0.003 0.000 0.283 63 A C -0.560 176.926 177.584 -0.163 0.000 1.166 63 A CA -0.934 50.853 52.037 -0.416 0.000 0.740 63 A CB 0.570 18.955 19.000 -1.025 0.000 1.181 63 A HN 0.694 nan 8.150 nan 0.000 0.446 64 N N 2.209 120.993 118.700 0.139 0.000 2.405 64 N HA 0.466 5.205 4.740 -0.003 0.000 0.299 64 N C -0.729 174.974 175.510 0.320 0.000 1.075 64 N CA -0.436 52.739 53.050 0.208 0.000 0.884 64 N CB 1.796 40.351 38.487 0.113 0.000 1.194 64 N HN 0.474 nan 8.380 nan 0.000 0.491 65 I N 2.074 122.784 120.570 0.233 0.000 2.331 65 I HA 0.310 4.478 4.170 -0.003 0.000 0.292 65 I C 0.615 176.753 176.117 0.036 0.000 0.998 65 I CA -0.296 61.056 61.300 0.087 0.000 1.267 65 I CB 0.651 38.693 38.000 0.069 0.000 1.386 65 I HN 0.249 nan 8.210 nan 0.000 0.476 66 R N 3.824 124.321 120.500 -0.004 0.000 2.664 66 R HA 0.738 5.076 4.340 -0.003 0.000 0.286 66 R C -0.265 176.031 176.300 -0.007 0.000 0.967 66 R CA -0.687 55.398 56.100 -0.025 0.000 0.933 66 R CB 2.417 32.673 30.300 -0.074 0.000 1.146 66 R HN 0.752 nan 8.270 nan 0.000 0.468 67 T N -1.700 112.860 114.554 0.010 0.000 2.883 67 T HA 0.854 5.203 4.350 -0.003 0.000 0.301 67 T C -0.127 174.615 174.700 0.070 0.000 1.158 67 T CA -0.657 61.478 62.100 0.058 0.000 1.007 67 T CB 2.481 71.386 68.868 0.062 0.000 1.186 67 T HN 0.825 nan 8.240 nan 0.000 0.499 68 G N 0.163 109.043 108.800 0.134 0.000 2.313 68 G HA2 0.400 4.358 3.960 -0.003 0.000 0.296 68 G HA3 0.400 4.358 3.960 -0.003 0.000 0.296 68 G C -1.220 173.784 174.900 0.173 0.000 1.356 68 G CA -0.839 44.334 45.100 0.122 0.000 0.833 68 G HN 1.015 nan 8.290 nan 0.000 0.552 69 E N 0.288 120.519 120.200 0.051 0.000 3.131 69 E HA -0.009 4.340 4.350 -0.003 0.000 0.258 69 E C 0.543 177.052 176.600 -0.151 0.000 0.901 69 E CA 1.190 57.486 56.400 -0.173 0.000 0.964 69 E CB -0.094 29.397 29.700 -0.349 0.000 0.903 69 E HN 0.730 nan 8.360 nan 0.000 0.537 70 H N 0.783 119.848 119.070 -0.008 0.000 3.844 70 H HA -0.181 4.374 4.556 -0.002 0.000 0.156 70 H C -0.881 174.090 175.328 -0.593 0.000 0.843 70 H CA 1.396 57.250 56.048 -0.324 0.000 1.249 70 H CB -2.024 27.453 29.762 -0.475 0.000 0.886 70 H HN 0.382 nan 8.280 nan 0.000 0.444 71 F N 0.076 120.098 119.950 0.120 0.000 2.546 71 F HA 0.387 4.912 4.527 -0.003 0.000 0.320 71 F C 1.644 177.508 175.800 0.107 0.000 1.076 71 F CA -0.830 57.236 58.000 0.109 0.000 0.928 71 F CB 1.320 40.367 39.000 0.078 0.000 1.189 71 F HN -0.190 nan 8.300 nan 0.000 0.465 72 L N 1.046 122.463 121.223 0.325 0.000 2.005 72 L HA -0.032 4.306 4.340 -0.003 0.000 0.207 72 L C 0.397 177.402 176.870 0.225 0.000 1.072 72 L CA 1.450 56.438 54.840 0.247 0.000 0.744 72 L CB -0.113 42.113 42.059 0.279 0.000 0.895 72 L HN 0.690 nan 8.230 nan 0.000 0.433 73 K N -1.690 118.862 120.400 0.254 0.000 2.597 73 K HA 0.617 4.936 4.320 -0.003 0.000 0.282 73 K C -1.596 175.074 176.600 0.117 0.000 0.975 73 K CA -0.778 55.583 56.287 0.122 0.000 0.867 73 K CB 1.709 34.195 32.500 -0.023 0.000 1.465 73 K HN -0.162 nan 8.250 nan 0.000 0.417 74 A N 1.914 124.731 122.820 -0.006 0.000 2.303 74 A HA 0.630 4.949 4.320 -0.003 0.000 0.320 74 A C -0.881 176.648 177.584 -0.091 0.000 1.192 74 A CA -0.982 51.030 52.037 -0.043 0.000 0.821 74 A CB 0.581 19.541 19.000 -0.066 0.000 1.188 74 A HN 0.769 nan 8.150 nan 0.000 0.492 75 R N 1.997 122.387 120.500 -0.183 0.000 2.265 75 R HA 0.570 4.908 4.340 -0.003 0.000 0.328 75 R C -0.573 175.571 176.300 -0.261 0.000 0.969 75 R CA -0.390 55.464 56.100 -0.409 0.000 0.832 75 R CB 1.225 30.976 30.300 -0.915 0.000 1.139 75 R HN 0.636 nan 8.270 nan 0.000 0.457 76 E N 3.417 123.622 120.200 0.009 0.000 2.114 76 E HA 0.458 4.806 4.350 -0.003 0.000 0.266 76 E C -1.220 175.477 176.600 0.162 0.000 0.896 76 E CA -0.879 55.526 56.400 0.008 0.000 0.750 76 E CB 1.423 31.191 29.700 0.114 0.000 1.121 76 E HN 0.804 nan 8.360 nan 0.000 0.413 77 A N 5.038 127.875 122.820 0.027 0.000 2.304 77 A HA 0.353 4.672 4.320 -0.003 0.000 0.323 77 A C -1.250 176.383 177.584 0.081 0.000 1.195 77 A CA -0.550 51.567 52.037 0.134 0.000 0.826 77 A CB 0.681 19.882 19.000 0.336 0.000 1.184 77 A HN 0.832 nan 8.150 nan 0.000 0.496 78 H N 2.754 121.835 119.070 0.018 0.000 3.078 78 H HA 0.519 5.073 4.556 -0.003 0.000 0.319 78 H C -1.733 173.638 175.328 0.073 0.000 0.995 78 H CA -0.547 55.566 56.048 0.108 0.000 1.417 78 H CB 0.686 30.592 29.762 0.240 0.000 1.598 78 H HN 0.554 nan 8.280 nan 0.000 0.515 79 I N 5.403 125.998 120.570 0.043 0.000 2.404 79 I HA 0.315 4.484 4.170 -0.003 0.000 0.293 79 I C -0.703 175.420 176.117 0.011 0.000 0.992 79 I CA -0.734 60.583 61.300 0.028 0.000 1.149 79 I CB 1.936 40.031 38.000 0.158 0.000 1.315 79 I HN 0.264 nan 8.210 nan 0.000 0.446 80 V N 6.308 126.227 119.914 0.008 0.000 2.777 80 V HA 0.675 4.794 4.120 -0.003 0.000 0.306 80 V C -1.852 174.280 176.094 0.064 0.000 1.112 80 V CA -0.194 62.115 62.300 0.015 0.000 0.917 80 V CB 2.067 33.825 31.823 -0.108 0.000 1.018 80 V HN 0.917 nan 8.190 nan 0.000 0.426 81 D N 5.198 125.647 120.400 0.082 0.000 2.610 81 D HA 0.608 5.246 4.640 -0.003 0.000 0.271 81 D C -2.434 173.894 176.300 0.046 0.000 1.174 81 D CA -1.487 52.544 54.000 0.051 0.000 0.949 81 D CB 1.312 42.133 40.800 0.036 0.000 1.430 81 D HN 0.228 nan 8.370 nan 0.000 0.467 82 P HA -0.225 nan 4.420 nan 0.000 0.222 82 P C 0.437 177.759 177.300 0.037 0.000 1.147 82 P CA 1.770 64.884 63.100 0.023 0.000 0.958 82 P CB -0.045 31.663 31.700 0.014 0.000 0.788 83 N N -1.193 117.540 118.700 0.055 0.000 2.327 83 N HA 0.154 4.893 4.740 -0.003 0.000 0.231 83 N C -0.289 175.289 175.510 0.113 0.000 1.130 83 N CA -0.029 53.066 53.050 0.075 0.000 0.845 83 N CB 0.168 38.703 38.487 0.080 0.000 1.073 83 N HN 0.036 nan 8.380 nan 0.000 0.496 84 S N 0.141 115.907 115.700 0.110 0.000 2.536 84 S HA 0.247 4.715 4.470 -0.003 0.000 0.271 84 S C -2.177 172.492 174.600 0.114 0.000 1.134 84 S CA -0.663 57.622 58.200 0.143 0.000 0.897 84 S CB 1.764 65.118 63.200 0.257 0.000 1.094 84 S HN 0.111 nan 8.310 nan 0.000 0.473 85 D N 3.474 123.940 120.400 0.111 0.000 2.365 85 D HA 0.386 5.025 4.640 -0.003 0.000 0.235 85 D C -1.278 175.201 176.300 0.298 0.000 1.368 85 D CA -0.105 54.024 54.000 0.216 0.000 1.001 85 D CB 0.684 41.609 40.800 0.208 0.000 1.364 85 D HN 0.534 nan 8.370 nan 0.000 0.577 86 I N 2.994 123.683 120.570 0.199 0.000 2.404 86 I HA 0.338 4.507 4.170 -0.003 0.000 0.293 86 I C -1.023 175.216 176.117 0.203 0.000 0.992 86 I CA -1.078 60.251 61.300 0.048 0.000 1.149 86 I CB 1.938 39.852 38.000 -0.144 0.000 1.315 86 I HN 0.263 nan 8.210 nan 0.000 0.446 87 Y N 6.913 127.088 120.300 -0.207 0.000 2.402 87 Y HA 0.375 4.923 4.550 -0.003 0.000 0.325 87 Y C -0.738 174.996 175.900 -0.276 0.000 1.009 87 Y CA -0.706 57.254 58.100 -0.233 0.000 1.278 87 Y CB 0.860 39.024 38.460 -0.493 0.000 1.105 87 Y HN 0.508 nan 8.280 nan 0.000 0.476 88 N N 4.835 123.294 118.700 -0.402 0.000 2.501 88 N HA 0.353 5.092 4.740 -0.003 0.000 0.245 88 N C -1.556 173.682 175.510 -0.453 0.000 0.974 88 N CA 0.092 52.942 53.050 -0.333 0.000 0.941 88 N CB 1.225 39.614 38.487 -0.165 0.000 1.122 88 N HN 0.649 nan 8.380 nan 0.000 0.507 89 T N 4.181 118.465 114.554 -0.451 0.000 2.921 89 T HA 0.543 4.891 4.350 -0.003 0.000 0.297 89 T C -0.117 174.424 174.700 -0.266 0.000 1.013 89 T CA -0.422 61.439 62.100 -0.398 0.000 0.990 89 T CB 1.179 69.741 68.868 -0.510 0.000 1.023 89 T HN 0.320 nan 8.240 nan 0.000 0.447 90 I N 2.871 123.294 120.570 -0.244 0.000 2.582 90 I HA 0.437 4.605 4.170 -0.003 0.000 0.292 90 I C -1.237 174.746 176.117 -0.224 0.000 1.066 90 I CA -1.092 60.048 61.300 -0.265 0.000 1.053 90 I CB 2.085 39.903 38.000 -0.303 0.000 1.241 90 I HN 0.298 nan 8.210 nan 0.000 0.421 91 L N 6.384 127.458 121.223 -0.247 0.000 2.272 91 L HA 0.346 4.684 4.340 -0.003 0.000 0.289 91 L C -0.971 175.826 176.870 -0.123 0.000 1.032 91 L CA -0.057 54.700 54.840 -0.139 0.000 0.810 91 L CB 0.353 42.332 42.059 -0.134 0.000 1.205 91 L HN 0.319 nan 8.230 nan 0.000 0.422 92 Y N 5.629 125.949 120.300 0.034 0.000 2.434 92 Y HA 0.376 4.925 4.550 -0.002 0.000 0.341 92 Y C -1.916 174.141 175.900 0.261 0.000 0.965 92 Y CA -2.235 55.835 58.100 -0.049 0.000 1.205 92 Y CB 0.594 38.950 38.460 -0.174 0.000 1.121 92 Y HN 0.454 nan 8.280 nan 0.000 0.507 93 P HA 0.126 nan 4.420 nan 0.000 0.276 93 P C -0.570 176.842 177.300 0.187 0.000 1.252 93 P CA -0.683 62.507 63.100 0.151 0.000 0.802 93 P CB 1.358 33.027 31.700 -0.051 0.000 1.035 94 K N -0.015 120.401 120.400 0.027 0.000 2.344 94 K HA 0.154 4.473 4.320 -0.003 0.000 0.260 94 K C 0.933 177.560 176.600 0.045 0.000 0.988 94 K CA 0.385 56.712 56.287 0.066 0.000 0.909 94 K CB -0.049 32.461 32.500 0.016 0.000 0.968 94 K HN 0.561 nan 8.250 nan 0.000 0.505 95 T N -2.673 111.890 114.554 0.015 0.000 2.897 95 T HA 0.471 4.820 4.350 -0.003 0.000 0.278 95 T C 1.033 175.693 174.700 -0.067 0.000 0.981 95 T CA -0.109 61.957 62.100 -0.056 0.000 0.973 95 T CB 1.466 70.258 68.868 -0.127 0.000 1.092 95 T HN 0.795 nan 8.240 nan 0.000 0.543 96 G N -0.464 108.284 108.800 -0.087 0.000 2.176 96 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.253 96 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.253 96 G C 0.638 175.501 174.900 -0.062 0.000 0.979 96 G CA 0.125 45.182 45.100 -0.071 0.000 0.641 96 G HN 1.501 nan 8.290 nan 0.000 0.530 97 A N -0.359 122.422 122.820 -0.066 0.000 2.431 97 A HA 0.562 4.881 4.320 -0.003 0.000 0.239 97 A C 1.090 178.653 177.584 -0.036 0.000 1.230 97 A CA 1.580 53.583 52.037 -0.058 0.000 0.928 97 A CB 0.169 19.121 19.000 -0.079 0.000 1.006 97 A HN 1.267 nan 8.150 nan 0.000 0.520 98 D N -1.109 119.264 120.400 -0.046 0.000 2.911 98 D HA -0.144 4.494 4.640 -0.003 0.000 0.227 98 D C -0.343 175.962 176.300 0.008 0.000 1.164 98 D CA 0.648 54.643 54.000 -0.008 0.000 0.782 98 D CB -1.740 39.086 40.800 0.044 0.000 1.094 98 D HN 0.466 nan 8.370 nan 0.000 0.425 99 L N 0.230 121.405 121.223 -0.080 0.000 2.395 99 L HA 0.444 4.783 4.340 -0.003 0.000 0.269 99 L C -1.426 175.291 176.870 -0.256 0.000 1.133 99 L CA -1.623 53.158 54.840 -0.098 0.000 0.812 99 L CB 0.627 42.639 42.059 -0.079 0.000 1.125 99 L HN -0.034 nan 8.230 nan 0.000 0.452 100 P HA 0.071 nan 4.420 nan 0.000 0.272 100 P C -0.781 176.526 177.300 0.012 0.000 1.230 100 P CA -0.601 62.329 63.100 -0.283 0.000 0.788 100 P CB 0.577 32.081 31.700 -0.327 0.000 0.949 101 C N 0.937 120.113 119.300 -0.207 0.000 2.595 101 C HA 0.318 4.776 4.460 -0.003 0.000 0.384 101 C C 0.636 175.479 174.990 -0.244 0.000 1.289 101 C CA -0.147 58.714 59.018 -0.261 0.000 2.372 101 C CB -1.086 26.225 27.740 -0.716 0.000 2.593 101 C HN 0.471 nan 8.230 nan 0.000 0.639 102 F N 1.449 121.043 119.950 -0.594 0.000 2.385 102 F HA 0.574 5.099 4.527 -0.003 0.000 0.360 102 F C 0.526 176.081 175.800 -0.409 0.000 1.122 102 F CA -0.118 57.462 58.000 -0.701 0.000 1.090 102 F CB 0.358 38.669 39.000 -1.148 0.000 1.150 102 F HN 0.682 nan 8.300 nan 0.000 0.472 103 G N 7.313 115.650 108.800 -0.773 0.000 2.448 103 G HA2 0.649 4.607 3.960 -0.003 0.000 0.324 103 G HA3 0.649 4.607 3.960 -0.003 0.000 0.324 103 G C -1.358 173.219 174.900 -0.538 0.000 1.203 103 G CA -0.943 43.855 45.100 -0.504 0.000 0.954 103 G HN 0.730 nan 8.290 nan 0.000 0.480 104 M N 0.783 120.200 119.600 -0.305 0.000 2.484 104 M HA 0.652 5.130 4.480 -0.003 0.000 0.289 104 M C -2.456 173.731 176.300 -0.188 0.000 1.206 104 M CA -0.878 54.313 55.300 -0.181 0.000 0.892 104 M CB 3.063 35.629 32.600 -0.057 0.000 1.712 104 M HN 0.353 nan 8.290 nan 0.000 0.462 105 D N 3.832 124.112 120.400 -0.200 0.000 2.346 105 D HA 0.470 5.108 4.640 -0.003 0.000 0.255 105 D C -1.651 174.418 176.300 -0.385 0.000 1.276 105 D CA -0.159 53.689 54.000 -0.253 0.000 0.941 105 D CB 1.086 41.779 40.800 -0.177 0.000 1.199 105 D HN 0.750 nan 8.370 nan 0.000 0.537 106 L N 3.433 124.296 121.223 -0.601 0.000 2.259 106 L HA 0.505 4.843 4.340 -0.003 0.000 0.288 106 L C 0.142 176.509 176.870 -0.838 0.000 1.051 106 L CA -0.172 53.962 54.840 -1.176 0.000 0.824 106 L CB 0.710 41.476 42.059 -2.154 0.000 1.206 106 L HN 0.201 nan 8.230 nan 0.000 0.429 107 M N 4.568 123.937 119.600 -0.384 0.000 2.046 107 M HA 0.316 4.795 4.480 -0.003 0.000 0.309 107 M C -0.454 175.743 176.300 -0.171 0.000 0.935 107 M CA -0.295 54.793 55.300 -0.354 0.000 0.915 107 M CB 1.984 34.188 32.600 -0.660 0.000 1.474 107 M HN 0.369 nan 8.290 nan 0.000 0.415 108 K N 3.033 123.437 120.400 0.006 0.000 2.268 108 K HA 0.323 4.642 4.320 -0.003 0.000 0.276 108 K C -0.465 176.048 176.600 -0.144 0.000 1.080 108 K CA -0.149 56.121 56.287 -0.029 0.000 0.910 108 K CB 0.591 33.094 32.500 0.004 0.000 1.163 108 K HN 0.613 nan 8.250 nan 0.000 0.465 109 F N 1.259 121.265 119.950 0.094 0.000 2.473 109 F HA -0.043 4.483 4.527 -0.003 0.000 0.294 109 F C 1.222 177.076 175.800 0.089 0.000 1.103 109 F CA 0.053 58.108 58.000 0.091 0.000 1.442 109 F CB 0.684 39.729 39.000 0.076 0.000 1.097 109 F HN 0.550 nan 8.300 nan 0.000 0.547 110 S N -1.764 114.071 115.700 0.224 0.000 2.843 110 S HA 0.272 4.741 4.470 -0.003 0.000 0.301 110 S C -0.624 174.024 174.600 0.080 0.000 1.206 110 S CA -0.797 57.488 58.200 0.141 0.000 0.875 110 S CB 1.152 64.433 63.200 0.134 0.000 1.248 110 S HN -0.090 nan 8.310 nan 0.000 0.555 111 D N 0.065 120.497 120.400 0.055 0.000 2.325 111 D HA 0.281 4.920 4.640 -0.003 0.000 0.225 111 D C 0.955 177.275 176.300 0.033 0.000 1.096 111 D CA 0.114 54.129 54.000 0.025 0.000 0.844 111 D CB 0.321 41.129 40.800 0.013 0.000 0.925 111 D HN 0.344 nan 8.370 nan 0.000 0.513 112 K N 0.632 121.068 120.400 0.060 0.000 2.306 112 K HA 0.076 4.395 4.320 -0.003 0.000 0.200 112 K C 0.157 176.813 176.600 0.094 0.000 1.083 112 K CA 0.395 56.723 56.287 0.068 0.000 0.959 112 K CB 0.723 33.266 32.500 0.072 0.000 0.994 112 K HN 0.046 nan 8.250 nan 0.000 0.492 113 K N 1.699 122.175 120.400 0.127 0.000 2.579 113 K HA 0.231 4.549 4.320 -0.003 0.000 0.250 113 K C -0.976 175.733 176.600 0.182 0.000 0.952 113 K CA -0.623 55.770 56.287 0.177 0.000 0.857 113 K CB 1.715 34.348 32.500 0.222 0.000 1.123 113 K HN -0.076 nan 8.250 nan 0.000 0.433 114 V N 2.464 122.462 119.914 0.139 0.000 2.581 114 V HA 0.682 4.800 4.120 -0.003 0.000 0.303 114 V C -0.697 175.413 176.094 0.026 0.000 1.041 114 V CA -0.773 61.592 62.300 0.108 0.000 0.907 114 V CB 1.270 33.166 31.823 0.122 0.000 0.994 114 V HN 0.738 nan 8.190 nan 0.000 0.442 115 I N 5.122 125.648 120.570 -0.073 0.000 2.410 115 I HA 0.488 4.657 4.170 -0.003 0.000 0.286 115 I C -0.520 175.476 176.117 -0.202 0.000 1.009 115 I CA -0.373 60.741 61.300 -0.311 0.000 1.111 115 I CB 1.736 39.464 38.000 -0.454 0.000 1.262 115 I HN 0.515 nan 8.210 nan 0.000 0.443 116 I N 6.988 127.466 120.570 -0.154 0.000 2.304 116 I HA 0.332 4.501 4.170 -0.003 0.000 0.291 116 I C -0.527 175.475 176.117 -0.191 0.000 1.018 116 I CA -0.447 60.773 61.300 -0.133 0.000 1.260 116 I CB 1.313 39.360 38.000 0.078 0.000 1.390 116 I HN 0.255 nan 8.210 nan 0.000 0.475 117 V N 7.966 127.758 119.914 -0.203 0.000 2.531 117 V HA 0.547 4.666 4.120 -0.003 0.000 0.301 117 V C -0.608 175.434 176.094 -0.086 0.000 1.034 117 V CA -0.629 61.548 62.300 -0.205 0.000 0.865 117 V CB 1.400 33.096 31.823 -0.211 0.000 0.995 117 V HN 0.556 nan 8.190 nan 0.000 0.424 118 F N 1.567 121.459 119.950 -0.098 0.000 2.626 118 F HA 0.991 5.517 4.527 -0.002 0.000 0.311 118 F C -0.992 174.661 175.800 -0.246 0.000 1.088 118 F CA -0.879 56.966 58.000 -0.259 0.000 0.949 118 F CB 2.090 40.962 39.000 -0.214 0.000 1.322 118 F HN 0.429 nan 8.300 nan 0.000 0.461 119 D N 0.368 120.611 120.400 -0.262 0.000 2.728 119 D HA 0.352 4.991 4.640 -0.003 0.000 0.249 119 D C -1.859 174.253 176.300 -0.313 0.000 1.225 119 D CA -0.631 53.328 54.000 -0.069 0.000 0.748 119 D CB 1.653 42.569 40.800 0.194 0.000 1.326 119 D HN 0.390 nan 8.370 nan 0.000 0.426 120 F N 1.471 121.595 119.950 0.291 0.000 2.445 120 F HA 0.343 4.869 4.527 -0.003 0.000 0.359 120 F C 0.833 176.634 175.800 0.001 0.000 1.101 120 F CA -0.085 58.005 58.000 0.151 0.000 1.177 120 F CB 0.842 40.014 39.000 0.287 0.000 1.110 120 F HN -0.034 nan 8.300 nan 0.000 0.522 121 Q N 3.140 122.898 119.800 -0.071 0.000 2.456 121 Q HA 0.156 4.495 4.340 -0.003 0.000 0.252 121 Q C -0.613 175.182 176.000 -0.343 0.000 1.042 121 Q CA -0.531 55.128 55.803 -0.239 0.000 0.766 121 Q CB 1.326 29.802 28.738 -0.436 0.000 1.196 121 Q HN 0.549 nan 8.270 nan 0.000 0.504 122 H N 4.619 123.572 119.070 -0.194 0.000 2.722 122 H HA 0.069 4.624 4.556 -0.002 0.000 0.328 122 H C -1.574 173.749 175.328 -0.008 0.000 1.067 122 H CA -1.655 54.321 56.048 -0.120 0.000 1.447 122 H CB 1.335 31.109 29.762 0.021 0.000 1.469 122 H HN 0.432 nan 8.280 nan 0.000 0.544 123 P HA -0.133 nan 4.420 nan 0.000 0.218 123 P C 0.366 177.835 177.300 0.282 0.000 1.148 123 P CA 0.862 64.053 63.100 0.152 0.000 0.822 123 P CB 0.320 32.008 31.700 -0.019 0.000 0.784 124 R N 1.692 122.396 120.500 0.341 0.000 2.404 124 R HA 0.036 4.374 4.340 -0.003 0.000 0.315 124 R C 0.664 176.975 176.300 0.017 0.000 1.032 124 R CA 0.149 56.379 56.100 0.216 0.000 0.992 124 R CB -0.248 30.171 30.300 0.198 0.000 0.959 124 R HN 0.339 nan 8.270 nan 0.000 0.428 125 E N 3.453 123.611 120.200 -0.071 0.000 2.404 125 E HA -0.011 4.338 4.350 -0.003 0.000 0.261 125 E C -0.442 176.087 176.600 -0.118 0.000 1.074 125 E CA -0.573 55.663 56.400 -0.273 0.000 0.917 125 E CB 0.480 30.152 29.700 -0.046 0.000 0.965 125 E HN 0.361 nan 8.360 nan 0.000 0.433 126 K N -0.054 120.253 120.400 -0.155 0.000 2.960 126 K HA -0.277 4.042 4.320 -0.003 0.000 0.259 126 K C -0.983 175.628 176.600 0.017 0.000 1.025 126 K CA 0.875 57.127 56.287 -0.059 0.000 0.756 126 K CB -1.546 30.939 32.500 -0.025 0.000 1.221 126 K HN 0.593 nan 8.250 nan 0.000 0.483 127 Y N 0.669 120.893 120.300 -0.126 0.000 2.328 127 Y HA 0.418 4.966 4.550 -0.003 0.000 0.337 127 Y C -0.571 175.278 175.900 -0.085 0.000 0.966 127 Y CA -1.829 56.202 58.100 -0.115 0.000 1.136 127 Y CB 0.929 39.291 38.460 -0.164 0.000 1.170 127 Y HN 0.090 nan 8.280 nan 0.000 0.470 128 L N 8.872 129.744 121.223 -0.585 0.000 2.334 128 L HA 0.329 4.668 4.340 -0.003 0.000 0.286 128 L C -1.024 175.390 176.870 -0.759 0.000 1.108 128 L CA -0.044 54.502 54.840 -0.490 0.000 0.875 128 L CB -0.707 41.204 42.059 -0.246 0.000 1.246 128 L HN 0.653 nan 8.230 nan 0.000 0.439 129 F N 4.715 124.210 119.950 -0.760 0.000 2.410 129 F HA 0.625 5.151 4.527 -0.002 0.000 0.334 129 F C 0.458 176.145 175.800 -0.189 0.000 1.134 129 F CA 0.672 58.371 58.000 -0.502 0.000 1.227 129 F CB 1.093 39.988 39.000 -0.174 0.000 1.194 129 F HN 0.634 nan 8.300 nan 0.000 0.571 130 S N 2.822 117.905 115.700 -1.029 0.000 2.595 130 S HA 0.683 5.152 4.470 -0.003 0.000 0.270 130 S C -2.080 172.057 174.600 -0.771 0.000 1.145 130 S CA -0.931 56.913 58.200 -0.593 0.000 0.825 130 S CB 1.350 64.379 63.200 -0.286 0.000 1.107 130 S HN 0.628 nan 8.310 nan 0.000 0.461 131 V N 2.238 121.919 119.914 -0.389 0.000 2.385 131 V HA 0.413 4.532 4.120 -0.003 0.000 0.277 131 V C -0.559 175.432 176.094 -0.172 0.000 1.012 131 V CA -0.578 61.534 62.300 -0.315 0.000 0.832 131 V CB 0.880 32.527 31.823 -0.294 0.000 1.028 131 V HN 0.994 nan 8.190 nan 0.000 0.436 132 D N 3.210 123.520 120.400 -0.151 0.000 2.488 132 D HA 0.410 5.049 4.640 -0.003 0.000 0.238 132 D C 1.252 177.516 176.300 -0.061 0.000 1.138 132 D CA 2.426 56.373 54.000 -0.087 0.000 0.873 132 D CB 1.207 41.959 40.800 -0.079 0.000 1.183 132 D HN 0.900 nan 8.370 nan 0.000 0.458 133 G N 2.046 110.829 108.800 -0.028 0.000 2.284 133 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.216 133 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.216 133 G C -0.066 174.842 174.900 0.014 0.000 1.009 133 G CA -0.026 45.070 45.100 -0.007 0.000 0.625 133 G HN 0.486 nan 8.290 nan 0.000 0.501 134 L N 2.210 123.430 121.223 -0.004 0.000 2.360 134 L HA 0.657 4.995 4.340 -0.003 0.000 0.271 134 L C -1.824 175.118 176.870 0.119 0.000 1.057 134 L CA -2.095 52.753 54.840 0.014 0.000 0.803 134 L CB 0.657 42.625 42.059 -0.153 0.000 1.207 134 L HN -0.100 nan 8.230 nan 0.000 0.445 135 P HA 0.075 nan 4.420 nan 0.000 0.265 135 P C -1.095 176.351 177.300 0.243 0.000 1.187 135 P CA 0.060 63.332 63.100 0.287 0.000 0.766 135 P CB 0.397 32.385 31.700 0.480 0.000 0.820 136 E N 1.252 121.548 120.200 0.159 0.000 2.207 136 E HA 0.391 4.739 4.350 -0.003 0.000 0.270 136 E C -0.838 175.813 176.600 0.086 0.000 0.927 136 E CA -0.570 55.899 56.400 0.115 0.000 0.799 136 E CB 1.404 31.144 29.700 0.067 0.000 1.172 136 E HN 0.337 nan 8.360 nan 0.000 0.404 137 D N 2.116 122.558 120.400 0.069 0.000 2.479 137 D HA -0.001 4.637 4.640 -0.003 0.000 0.246 137 D C -0.516 175.784 176.300 0.001 0.000 1.336 137 D CA -0.323 53.693 54.000 0.027 0.000 0.967 137 D CB 1.010 41.817 40.800 0.012 0.000 1.275 137 D HN 0.559 nan 8.370 nan 0.000 0.577 138 D N 2.561 122.939 120.400 -0.036 0.000 2.349 138 D HA 0.067 4.705 4.640 -0.003 0.000 0.224 138 D C 1.183 177.421 176.300 -0.104 0.000 1.029 138 D CA 0.560 54.523 54.000 -0.062 0.000 0.879 138 D CB 0.094 40.852 40.800 -0.070 0.000 0.906 138 D HN 0.690 nan 8.370 nan 0.000 0.528 139 G N 1.340 110.065 108.800 -0.125 0.000 2.157 139 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.248 139 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.248 139 G C 1.018 175.776 174.900 -0.237 0.000 0.979 139 G CA 0.480 45.501 45.100 -0.132 0.000 0.650 139 G HN 0.424 nan 8.290 nan 0.000 0.529 140 K N -0.858 119.258 120.400 -0.473 0.000 2.063 140 K HA -0.013 4.305 4.320 -0.003 0.000 0.208 140 K C 1.044 177.278 176.600 -0.610 0.000 1.048 140 K CA 1.831 57.701 56.287 -0.695 0.000 0.928 140 K CB -0.160 31.669 32.500 -1.118 0.000 0.713 140 K HN 0.683 nan 8.250 nan 0.000 0.442 141 Y N -0.998 119.297 120.300 -0.008 0.000 2.699 141 Y HA 0.395 4.943 4.550 -0.003 0.000 0.282 141 Y C -0.324 175.586 175.900 0.017 0.000 1.058 141 Y CA -0.955 57.140 58.100 -0.008 0.000 1.194 141 Y CB 0.612 39.054 38.460 -0.031 0.000 1.193 141 Y HN -0.258 nan 8.280 nan 0.000 0.562 142 R N 0.943 121.487 120.500 0.073 0.000 2.407 142 R HA 0.371 4.709 4.340 -0.003 0.000 0.298 142 R C -0.142 176.270 176.300 0.187 0.000 1.166 142 R CA -1.635 54.526 56.100 0.102 0.000 1.006 142 R CB -0.566 29.741 30.300 0.012 0.000 1.145 142 R HN 0.241 nan 8.270 nan 0.000 0.538 143 F N 2.248 122.221 119.950 0.038 0.000 2.328 143 F HA -0.474 4.051 4.527 -0.003 0.000 0.222 143 F C -0.167 175.738 175.800 0.175 0.000 1.440 143 F CA 2.455 60.499 58.000 0.073 0.000 2.023 143 F CB -1.128 37.877 39.000 0.008 0.000 0.470 143 F HN 0.452 nan 8.300 nan 0.000 0.221 144 F N 0.277 120.183 119.950 -0.074 0.000 3.064 144 F HA 0.404 4.930 4.527 -0.001 0.000 0.353 144 F C -0.147 175.683 175.800 0.049 0.000 1.393 144 F CA -0.124 57.788 58.000 -0.147 0.000 1.080 144 F CB -0.027 38.795 39.000 -0.296 0.000 1.619 144 F HN 0.384 nan 8.300 nan 0.000 0.465 145 E N 1.687 121.576 120.200 -0.518 0.000 2.452 145 E HA 0.224 4.573 4.350 -0.003 0.000 0.261 145 E C -1.059 175.594 176.600 0.088 0.000 0.987 145 E CA -0.057 56.185 56.400 -0.264 0.000 0.926 145 E CB 0.419 29.919 29.700 -0.334 0.000 0.934 145 E HN 0.387 nan 8.360 nan 0.000 0.452 146 M N 3.404 123.030 119.600 0.043 0.000 2.043 146 M HA 0.399 4.877 4.480 -0.003 0.000 0.322 146 M C 0.116 176.469 176.300 0.088 0.000 0.962 146 M CA -0.367 54.997 55.300 0.107 0.000 0.927 146 M CB 1.038 33.658 32.600 0.032 0.000 1.466 146 M HN 0.816 nan 8.290 nan 0.000 0.412 147 G N 3.269 112.160 108.800 0.151 0.000 2.200 147 G HA2 -0.156 3.803 3.960 -0.003 0.000 0.145 147 G HA3 -0.156 3.803 3.960 -0.003 0.000 0.145 147 G C -0.468 174.425 174.900 -0.011 0.000 1.021 147 G CA -0.516 44.617 45.100 0.055 0.000 0.720 147 G HN 0.639 nan 8.290 nan 0.000 0.494 148 N N 0.770 119.477 118.700 0.012 0.000 2.696 148 N HA 0.466 5.204 4.740 -0.003 0.000 0.246 148 N C 0.923 176.267 175.510 -0.278 0.000 1.057 148 N CA -0.386 52.525 53.050 -0.232 0.000 0.867 148 N CB -0.078 38.263 38.487 -0.243 0.000 1.141 148 N HN 0.298 nan 8.380 nan 0.000 0.517 149 H N 0.407 119.401 119.070 -0.128 0.000 3.428 149 H HA -0.206 4.349 4.556 -0.002 0.000 0.204 149 H C -0.931 174.187 175.328 -0.350 0.000 1.078 149 H CA 0.969 56.902 56.048 -0.191 0.000 1.183 149 H CB -1.671 27.994 29.762 -0.162 0.000 1.132 149 H HN 0.361 nan 8.280 nan 0.000 0.323 150 F N 1.131 121.196 119.950 0.192 0.000 2.518 150 F HA 0.389 4.914 4.527 -0.003 0.000 0.323 150 F C 0.893 176.784 175.800 0.152 0.000 1.129 150 F CA -0.189 57.925 58.000 0.190 0.000 0.920 150 F CB 1.634 40.754 39.000 0.200 0.000 1.160 150 F HN 0.046 nan 8.300 nan 0.000 0.440 151 S N 2.379 118.311 115.700 0.387 0.000 2.641 151 S HA 0.180 4.649 4.470 -0.003 0.000 0.261 151 S C 1.298 176.052 174.600 0.256 0.000 1.257 151 S CA -0.273 58.130 58.200 0.338 0.000 0.983 151 S CB 0.946 64.481 63.200 0.559 0.000 0.990 151 S HN 0.837 nan 8.310 nan 0.000 0.572 152 K N 0.339 120.838 120.400 0.166 0.000 2.365 152 K HA 0.030 4.348 4.320 -0.003 0.000 0.199 152 K C 0.542 177.240 176.600 0.163 0.000 1.045 152 K CA 1.347 57.697 56.287 0.105 0.000 0.962 152 K CB -0.511 31.998 32.500 0.015 0.000 0.759 152 K HN 0.707 nan 8.250 nan 0.000 0.469 153 N N 1.143 120.006 118.700 0.271 0.000 2.295 153 N HA 0.138 4.876 4.740 -0.003 0.000 0.221 153 N C -0.401 175.396 175.510 0.479 0.000 1.129 153 N CA -0.243 53.031 53.050 0.373 0.000 0.836 153 N CB 0.365 39.098 38.487 0.410 0.000 1.040 153 N HN 0.209 nan 8.380 nan 0.000 0.494 154 I N 1.008 121.772 120.570 0.324 0.000 2.752 154 I HA -0.053 4.115 4.170 -0.003 0.000 0.289 154 I C -0.730 175.456 176.117 0.114 0.000 1.197 154 I CA 0.235 61.673 61.300 0.229 0.000 1.432 154 I CB 0.291 38.379 38.000 0.146 0.000 1.359 154 I HN 0.055 nan 8.210 nan 0.000 0.571 155 F N 7.866 127.675 119.950 -0.236 0.000 2.382 155 F HA 0.479 5.004 4.527 -0.003 0.000 0.361 155 F C -0.975 174.506 175.800 -0.530 0.000 1.109 155 F CA -0.483 57.231 58.000 -0.476 0.000 1.031 155 F CB 1.071 39.443 39.000 -1.047 0.000 1.234 155 F HN 0.070 nan 8.300 nan 0.000 0.445 156 V N 6.649 126.213 119.914 -0.584 0.000 2.444 156 V HA 0.629 4.747 4.120 -0.003 0.000 0.294 156 V C -0.565 175.230 176.094 -0.498 0.000 1.022 156 V CA -0.755 61.297 62.300 -0.414 0.000 0.850 156 V CB 1.594 33.280 31.823 -0.228 0.000 0.992 156 V HN 0.507 nan 8.190 nan 0.000 0.426 157 R N 3.190 123.446 120.500 -0.406 0.000 2.561 157 R HA 0.495 4.833 4.340 -0.003 0.000 0.297 157 R C -1.570 174.671 176.300 -0.098 0.000 0.969 157 R CA -0.677 55.238 56.100 -0.308 0.000 0.879 157 R CB 2.027 31.943 30.300 -0.641 0.000 1.178 157 R HN 0.651 nan 8.270 nan 0.000 0.445 158 Y N 1.947 122.216 120.300 -0.052 0.000 2.385 158 Y HA 0.233 4.781 4.550 -0.003 0.000 0.341 158 Y C 1.088 177.046 175.900 0.096 0.000 0.965 158 Y CA -0.312 57.811 58.100 0.038 0.000 1.180 158 Y CB 0.832 39.305 38.460 0.022 0.000 1.139 158 Y HN 0.705 nan 8.280 nan 0.000 0.502 159 C N 0.335 119.782 119.300 0.246 0.000 4.331 159 C HA 0.723 5.182 4.460 -0.003 0.000 0.199 159 C C -0.813 174.270 174.990 0.156 0.000 3.717 159 C CA -1.023 58.130 59.018 0.224 0.000 1.767 159 C CB 1.195 29.109 27.740 0.289 0.000 4.439 159 C HN 0.617 nan 8.230 nan 0.000 0.476 160 K N 0.953 121.421 120.400 0.113 0.000 2.508 160 K HA 0.442 4.761 4.320 -0.003 0.000 0.260 160 K C -2.331 174.271 176.600 0.003 0.000 0.949 160 K CA -1.354 54.967 56.287 0.057 0.000 0.834 160 K CB 2.601 35.127 32.500 0.044 0.000 1.365 160 K HN 0.276 nan 8.250 nan 0.000 0.437 161 P HA -0.187 nan 4.420 nan 0.000 0.219 161 P C -0.037 177.179 177.300 -0.141 0.000 1.146 161 P CA 1.474 64.483 63.100 -0.151 0.000 0.808 161 P CB -0.084 31.526 31.700 -0.150 0.000 0.779 162 D N -0.937 119.417 120.400 -0.077 0.000 2.323 162 D HA -0.014 4.625 4.640 -0.003 0.000 0.239 162 D C 0.858 177.128 176.300 -0.049 0.000 1.129 162 D CA 0.179 54.142 54.000 -0.063 0.000 0.865 162 D CB -0.336 40.440 40.800 -0.040 0.000 0.913 162 D HN 0.235 nan 8.370 nan 0.000 0.517 163 E N -0.420 119.753 120.200 -0.045 0.000 2.743 163 E HA 0.024 4.372 4.350 -0.003 0.000 0.222 163 E C 1.612 178.190 176.600 -0.035 0.000 0.959 163 E CA 0.014 56.391 56.400 -0.039 0.000 1.198 163 E CB 1.061 30.759 29.700 -0.004 0.000 1.100 163 E HN 0.260 nan 8.360 nan 0.000 0.518 164 V N -1.253 118.657 119.914 -0.008 0.000 2.427 164 V HA -0.149 3.970 4.120 -0.003 0.000 0.248 164 V C 1.165 177.416 176.094 0.262 0.000 1.051 164 V CA 1.617 63.992 62.300 0.126 0.000 1.048 164 V CB -0.197 31.586 31.823 -0.067 0.000 0.666 164 V HN -0.005 nan 8.190 nan 0.000 0.456 165 D N 0.937 121.409 120.400 0.118 0.000 2.352 165 D HA -0.050 4.588 4.640 -0.003 0.000 0.232 165 D C 2.154 178.433 176.300 -0.035 0.000 1.055 165 D CA 1.104 55.147 54.000 0.070 0.000 0.891 165 D CB -0.161 40.643 40.800 0.007 0.000 0.897 165 D HN 0.877 nan 8.370 nan 0.000 0.529 166 Q N -0.442 119.262 119.800 -0.160 0.000 2.432 166 Q HA -0.110 4.228 4.340 -0.003 0.000 0.205 166 Q C 0.315 176.126 176.000 -0.315 0.000 0.945 166 Q CA 0.849 56.468 55.803 -0.306 0.000 0.924 166 Q CB -0.067 28.390 28.738 -0.467 0.000 1.016 166 Q HN 0.297 nan 8.270 nan 0.000 0.503 167 Y N -0.421 120.026 120.300 0.244 0.000 2.584 167 Y HA 0.200 4.748 4.550 -0.002 0.000 0.254 167 Y C 1.201 177.202 175.900 0.167 0.000 1.177 167 Y CA -0.788 57.483 58.100 0.285 0.000 1.216 167 Y CB 0.369 39.115 38.460 0.477 0.000 1.172 167 Y HN 0.096 nan 8.280 nan 0.000 0.529 168 L N 0.443 121.705 121.223 0.066 0.000 2.141 168 L HA -0.115 4.223 4.340 -0.003 0.000 0.209 168 L C 1.599 178.419 176.870 -0.084 0.000 1.094 168 L CA 1.976 56.660 54.840 -0.259 0.000 0.763 168 L CB -0.234 41.613 42.059 -0.353 0.000 0.908 168 L HN 0.124 nan 8.230 nan 0.000 0.437 169 D N -1.576 118.830 120.400 0.010 0.000 2.249 169 D HA -0.080 4.559 4.640 -0.003 0.000 0.205 169 D C 1.888 178.237 176.300 0.081 0.000 0.962 169 D CA 1.330 55.347 54.000 0.029 0.000 0.860 169 D CB 0.282 41.104 40.800 0.036 0.000 0.955 169 D HN 0.365 nan 8.370 nan 0.000 0.505 170 T N 0.787 115.424 114.554 0.138 0.000 2.708 170 T HA -0.159 4.189 4.350 -0.003 0.000 0.266 170 T C 1.719 176.524 174.700 0.175 0.000 1.037 170 T CA 0.622 62.828 62.100 0.177 0.000 1.146 170 T CB -0.459 68.452 68.868 0.072 0.000 0.865 170 T HN 0.119 nan 8.240 nan 0.000 0.435 171 F N 2.127 121.983 119.950 -0.156 0.000 2.126 171 F HA -0.102 4.423 4.527 -0.003 0.000 0.299 171 F C 2.098 177.711 175.800 -0.312 0.000 1.096 171 F CA 1.331 58.971 58.000 -0.599 0.000 1.255 171 F CB -0.164 38.387 39.000 -0.748 0.000 0.997 171 F HN 0.018 nan 8.300 nan 0.000 0.479 172 K N -0.223 120.094 120.400 -0.140 0.000 2.148 172 K HA -0.134 4.184 4.320 -0.003 0.000 0.204 172 K C 1.897 178.434 176.600 -0.105 0.000 1.050 172 K CA 1.239 57.422 56.287 -0.173 0.000 0.942 172 K CB -0.432 32.019 32.500 -0.082 0.000 0.724 172 K HN 0.275 nan 8.250 nan 0.000 0.446 173 L N 0.159 121.396 121.223 0.022 0.000 2.046 173 L HA -0.183 4.156 4.340 -0.003 0.000 0.208 173 L C 1.818 178.755 176.870 0.112 0.000 1.077 173 L CA 1.777 56.667 54.840 0.084 0.000 0.747 173 L CB -0.431 41.723 42.059 0.158 0.000 0.896 173 L HN 0.115 nan 8.230 nan 0.000 0.432 174 Y N -0.690 119.568 120.300 -0.070 0.000 2.242 174 Y HA -0.148 4.401 4.550 -0.003 0.000 0.291 174 Y C 2.393 178.141 175.900 -0.254 0.000 1.137 174 Y CA 1.341 59.439 58.100 -0.003 0.000 1.181 174 Y CB -0.469 37.968 38.460 -0.037 0.000 0.989 174 Y HN 0.136 nan 8.280 nan 0.000 0.527 175 L N -1.181 119.819 121.223 -0.370 0.000 2.046 175 L HA -0.245 4.094 4.340 -0.003 0.000 0.208 175 L C 2.293 179.073 176.870 -0.150 0.000 1.077 175 L CA 1.775 56.356 54.840 -0.432 0.000 0.747 175 L CB -0.855 40.886 42.059 -0.530 0.000 0.896 175 L HN 0.175 nan 8.230 nan 0.000 0.432 176 T N -0.566 113.922 114.554 -0.110 0.000 2.708 176 T HA -0.147 4.202 4.350 -0.003 0.000 0.266 176 T C 1.927 176.629 174.700 0.003 0.000 1.037 176 T CA 1.033 63.092 62.100 -0.069 0.000 1.146 176 T CB -0.026 68.810 68.868 -0.053 0.000 0.865 176 T HN 0.172 nan 8.240 nan 0.000 0.435 177 K N 0.542 120.982 120.400 0.068 0.000 2.057 177 K HA -0.043 4.276 4.320 -0.003 0.000 0.207 177 K C 2.018 178.732 176.600 0.189 0.000 1.049 177 K CA 1.130 57.476 56.287 0.099 0.000 0.931 177 K CB -0.780 31.779 32.500 0.098 0.000 0.714 177 K HN 0.409 nan 8.250 nan 0.000 0.440 178 Y N 2.529 122.950 120.300 0.201 0.000 2.145 178 Y HA -0.220 4.328 4.550 -0.003 0.000 0.286 178 Y C 2.527 178.593 175.900 0.278 0.000 1.145 178 Y CA 1.758 60.036 58.100 0.297 0.000 1.148 178 Y CB -0.159 38.461 38.460 0.267 0.000 0.981 178 Y HN 0.025 nan 8.280 nan 0.000 0.507 179 K N 0.715 121.273 120.400 0.263 0.000 2.063 179 K HA -0.280 4.039 4.320 -0.003 0.000 0.208 179 K C 2.089 178.690 176.600 0.003 0.000 1.048 179 K CA 1.946 58.301 56.287 0.113 0.000 0.928 179 K CB -0.323 32.015 32.500 -0.270 0.000 0.713 179 K HN 0.671 nan 8.250 nan 0.000 0.442 180 E N 1.199 121.391 120.200 -0.013 0.000 2.058 180 E HA -0.273 4.075 4.350 -0.003 0.000 0.194 180 E C 2.177 178.736 176.600 -0.068 0.000 0.997 180 E CA 1.878 58.254 56.400 -0.040 0.000 0.801 180 E CB -0.569 29.112 29.700 -0.031 0.000 0.746 180 E HN 0.525 nan 8.360 nan 0.000 0.450 181 M N 0.229 119.783 119.600 -0.077 0.000 2.117 181 M HA -0.095 4.383 4.480 -0.003 0.000 0.262 181 M C 2.092 178.273 176.300 -0.198 0.000 1.065 181 M CA 1.288 56.520 55.300 -0.113 0.000 1.114 181 M CB -0.480 32.075 32.600 -0.075 0.000 1.361 181 M HN 0.024 nan 8.290 nan 0.000 0.408 182 I N 1.999 122.402 120.570 -0.279 0.000 2.099 182 I HA -0.272 3.897 4.170 -0.003 0.000 0.239 182 I C 2.016 177.914 176.117 -0.365 0.000 1.066 182 I CA 1.902 62.989 61.300 -0.355 0.000 1.324 182 I CB -1.681 36.161 38.000 -0.264 0.000 1.037 182 I HN 0.321 nan 8.210 nan 0.000 0.401 183 D N 0.915 121.185 120.400 -0.217 0.000 2.149 183 D HA -0.171 4.468 4.640 -0.003 0.000 0.198 183 D C 1.904 178.103 176.300 -0.169 0.000 0.990 183 D CA 1.030 54.920 54.000 -0.182 0.000 0.839 183 D CB -0.389 40.372 40.800 -0.065 0.000 0.948 183 D HN 0.297 nan 8.370 nan 0.000 0.460 184 N N 0.345 118.961 118.700 -0.140 0.000 2.188 184 N HA -0.057 4.682 4.740 -0.003 0.000 0.184 184 N C 1.306 176.742 175.510 -0.123 0.000 1.018 184 N CA 0.713 53.700 53.050 -0.106 0.000 0.858 184 N CB -0.166 38.273 38.487 -0.080 0.000 0.989 184 N HN 0.308 nan 8.380 nan 0.000 0.426 185 N N 0.496 119.095 118.700 -0.168 0.000 2.415 185 N HA 0.052 4.790 4.740 -0.003 0.000 0.174 185 N C -0.434 174.970 175.510 -0.176 0.000 1.048 185 N CA 0.101 53.061 53.050 -0.150 0.000 0.895 185 N CB 0.533 38.935 38.487 -0.141 0.000 1.036 185 N HN 0.083 nan 8.380 nan 0.000 0.449 186 K N 1.348 121.566 120.400 -0.302 0.000 3.730 186 K HA -0.116 4.202 4.320 -0.003 0.000 0.276 186 K C -2.574 173.946 176.600 -0.134 0.000 0.904 186 K CA -0.021 56.079 56.287 -0.313 0.000 0.741 186 K CB -0.825 31.603 32.500 -0.120 0.000 1.542 186 K HN 0.345 nan 8.250 nan 0.000 0.446 187 P HA -0.058 nan 4.420 nan 0.000 0.268 187 P C 0.607 177.899 177.300 -0.013 0.000 1.204 187 P CA 0.154 63.203 63.100 -0.084 0.000 0.768 187 P CB 1.230 32.860 31.700 -0.116 0.000 0.842 188 V N -0.043 119.866 119.914 -0.008 0.000 3.548 188 V HA 0.374 4.492 4.120 -0.003 0.000 0.279 188 V C 0.831 176.926 176.094 0.002 0.000 1.446 188 V CA 0.627 62.933 62.300 0.011 0.000 1.023 188 V CB -0.198 31.632 31.823 0.013 0.000 0.820 188 V HN 0.523 nan 8.190 nan 0.000 0.438 189 G N 0.784 109.576 108.800 -0.013 0.000 2.491 189 G HA2 0.416 4.375 3.960 -0.003 0.000 0.242 189 G HA3 0.416 4.375 3.960 -0.003 0.000 0.242 189 G C 0.124 175.017 174.900 -0.011 0.000 1.266 189 G CA 0.035 45.122 45.100 -0.021 0.000 0.844 189 G HN 0.590 nan 8.290 nan 0.000 0.571 190 E N 0.046 120.233 120.200 -0.021 0.000 2.734 190 E HA 0.017 4.365 4.350 -0.003 0.000 0.211 190 E C -0.561 176.002 176.600 -0.061 0.000 0.991 190 E CA -0.391 55.998 56.400 -0.019 0.000 1.065 190 E CB 0.740 30.438 29.700 -0.003 0.000 1.047 190 E HN 0.444 nan 8.360 nan 0.000 0.470 191 D N 2.072 122.420 120.400 -0.087 0.000 2.398 191 D HA -0.051 4.588 4.640 -0.003 0.000 0.250 191 D C 1.412 177.592 176.300 -0.199 0.000 1.287 191 D CA 0.314 54.238 54.000 -0.127 0.000 0.992 191 D CB 0.679 41.404 40.800 -0.126 0.000 1.071 191 D HN 0.154 nan 8.370 nan 0.000 0.514 192 T N -0.433 113.974 114.554 -0.245 0.000 2.977 192 T HA -0.203 4.146 4.350 -0.003 0.000 0.271 192 T C 1.725 176.234 174.700 -0.318 0.000 1.105 192 T CA 1.541 63.363 62.100 -0.464 0.000 1.116 192 T CB -0.466 67.947 68.868 -0.758 0.000 0.878 192 T HN 0.359 nan 8.240 nan 0.000 0.509 193 T N -0.498 113.943 114.554 -0.188 0.000 3.035 193 T HA 0.050 4.399 4.350 -0.003 0.000 0.268 193 T C 1.859 176.494 174.700 -0.107 0.000 1.109 193 T CA 0.606 62.649 62.100 -0.096 0.000 1.119 193 T CB -0.866 67.964 68.868 -0.064 0.000 0.900 193 T HN 0.243 nan 8.240 nan 0.000 0.503 194 V N 0.582 120.348 119.914 -0.246 0.000 2.453 194 V HA -0.171 3.948 4.120 -0.003 0.000 0.252 194 V C 1.666 177.587 176.094 -0.288 0.000 1.068 194 V CA 1.581 63.662 62.300 -0.366 0.000 1.070 194 V CB -0.818 30.619 31.823 -0.644 0.000 0.664 194 V HN 0.645 nan 8.190 nan 0.000 0.461 195 Y N -1.464 118.900 120.300 0.107 0.000 2.524 195 Y HA 0.256 4.804 4.550 -0.003 0.000 0.266 195 Y C 2.188 178.264 175.900 0.293 0.000 1.180 195 Y CA 0.357 58.636 58.100 0.299 0.000 1.244 195 Y CB -0.058 38.731 38.460 0.547 0.000 1.125 195 Y HN 0.126 nan 8.280 nan 0.000 0.524 196 S N 0.153 116.010 115.700 0.261 0.000 2.371 196 S HA -0.156 4.313 4.470 -0.003 0.000 0.224 196 S C 1.677 176.375 174.600 0.163 0.000 1.029 196 S CA 1.752 60.067 58.200 0.193 0.000 0.978 196 S CB -0.068 63.198 63.200 0.110 0.000 0.833 196 S HN 0.412 nan 8.310 nan 0.000 0.466 197 D N 0.657 121.164 120.400 0.178 0.000 2.097 197 D HA -0.074 4.564 4.640 -0.003 0.000 0.195 197 D C 1.604 177.950 176.300 0.078 0.000 0.989 197 D CA 0.948 55.051 54.000 0.172 0.000 0.827 197 D CB -0.619 40.332 40.800 0.252 0.000 0.966 197 D HN 0.478 nan 8.370 nan 0.000 0.456 198 F N 2.391 122.282 119.950 -0.099 0.000 2.043 198 F HA -0.233 4.292 4.527 -0.003 0.000 0.297 198 F C 1.751 177.417 175.800 -0.223 0.000 1.121 198 F CA 1.642 59.383 58.000 -0.432 0.000 1.199 198 F CB -0.415 38.566 39.000 -0.033 0.000 0.968 198 F HN -0.206 nan 8.300 nan 0.000 0.478 199 D N -0.456 119.822 120.400 -0.204 0.000 2.117 199 D HA -0.126 4.513 4.640 -0.003 0.000 0.197 199 D C 2.352 178.453 176.300 -0.331 0.000 0.987 199 D CA 1.895 55.703 54.000 -0.322 0.000 0.829 199 D CB -0.670 40.173 40.800 0.072 0.000 0.961 199 D HN 0.307 nan 8.370 nan 0.000 0.460 200 T N -0.018 114.456 114.554 -0.133 0.000 2.635 200 T HA -0.244 4.104 4.350 -0.003 0.000 0.267 200 T C 1.744 176.346 174.700 -0.164 0.000 1.040 200 T CA 1.370 63.413 62.100 -0.095 0.000 1.156 200 T CB -0.680 68.194 68.868 0.011 0.000 0.863 200 T HN 0.201 nan 8.240 nan 0.000 0.430 201 Y N 1.534 121.670 120.300 -0.273 0.000 2.081 201 Y HA -0.222 4.327 4.550 -0.002 0.000 0.280 201 Y C 2.392 178.067 175.900 -0.375 0.000 1.163 201 Y CA 1.495 59.449 58.100 -0.243 0.000 1.135 201 Y CB -0.381 37.936 38.460 -0.239 0.000 0.970 201 Y HN 0.044 nan 8.280 nan 0.000 0.498 202 M N -0.574 118.615 119.600 -0.685 0.000 2.080 202 M HA -0.219 4.259 4.480 -0.003 0.000 0.260 202 M C 2.099 177.819 176.300 -0.967 0.000 1.068 202 M CA 2.171 56.852 55.300 -1.031 0.000 1.109 202 M CB -1.685 29.801 32.600 -1.856 0.000 1.342 202 M HN 0.247 nan 8.290 nan 0.000 0.405 203 T N 0.445 114.469 114.554 -0.885 0.000 2.737 203 T HA -0.179 4.170 4.350 -0.003 0.000 0.269 203 T C 1.506 176.048 174.700 -0.264 0.000 1.040 203 T CA 1.404 63.264 62.100 -0.401 0.000 1.142 203 T CB -0.251 68.492 68.868 -0.209 0.000 0.861 203 T HN 0.476 nan 8.240 nan 0.000 0.456 204 E N 0.503 120.510 120.200 -0.321 0.000 2.502 204 E HA 0.089 4.438 4.350 -0.003 0.000 0.194 204 E C -0.475 175.924 176.600 -0.335 0.000 1.062 204 E CA -0.013 56.225 56.400 -0.271 0.000 0.867 204 E CB 0.001 29.559 29.700 -0.236 0.000 0.888 204 E HN 0.418 nan 8.360 nan 0.000 0.510 205 L N -0.888 120.131 121.223 -0.339 0.000 2.353 205 L HA 0.419 4.757 4.340 -0.003 0.000 0.270 205 L C -0.180 176.666 176.870 -0.041 0.000 1.003 205 L CA -0.553 54.157 54.840 -0.217 0.000 0.862 205 L CB 1.074 43.043 42.059 -0.149 0.000 1.221 205 L HN -0.203 nan 8.230 nan 0.000 0.430 206 D N 2.225 122.627 120.400 0.003 0.000 2.999 206 D HA 0.197 4.835 4.640 -0.003 0.000 0.273 206 D C -1.386 174.982 176.300 0.113 0.000 1.485 206 D CA 0.128 54.158 54.000 0.049 0.000 1.101 206 D CB -1.633 39.183 40.800 0.027 0.000 1.109 206 D HN 0.346 nan 8.370 nan 0.000 0.368 207 P HA -0.130 nan 4.420 nan 0.000 0.032 207 P C 0.722 178.141 177.300 0.198 0.000 0.906 207 P CA 0.559 63.745 63.100 0.143 0.000 1.026 207 P CB -0.558 31.220 31.700 0.131 0.000 1.886 208 V N -2.223 117.810 119.914 0.198 0.000 3.621 208 V HA 0.030 4.149 4.120 -0.003 0.000 0.285 208 V C 2.188 178.455 176.094 0.289 0.000 1.346 208 V CA 0.531 62.990 62.300 0.266 0.000 1.104 208 V CB -0.123 31.854 31.823 0.256 0.000 0.913 208 V HN 0.149 nan 8.190 nan 0.000 0.432 209 R N 1.600 122.231 120.500 0.218 0.000 2.056 209 R HA 0.118 4.457 4.340 -0.003 0.000 0.220 209 R C 2.553 178.978 176.300 0.207 0.000 1.187 209 R CA 1.422 57.640 56.100 0.196 0.000 0.932 209 R CB -1.471 28.907 30.300 0.130 0.000 0.821 209 R HN 0.398 nan 8.270 nan 0.000 0.449 210 G N 0.628 109.531 108.800 0.172 0.000 2.597 210 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.222 210 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.222 210 G C 1.525 176.541 174.900 0.195 0.000 1.135 210 G CA 1.416 46.609 45.100 0.155 0.000 0.759 210 G HN 0.437 nan 8.290 nan 0.000 0.595 211 Y N 0.170 120.557 120.300 0.144 0.000 2.220 211 Y HA 0.032 4.580 4.550 -0.002 0.000 0.291 211 Y C 2.838 178.862 175.900 0.208 0.000 1.129 211 Y CA 1.545 59.745 58.100 0.167 0.000 1.161 211 Y CB 0.075 38.657 38.460 0.203 0.000 0.997 211 Y HN 0.078 nan 8.280 nan 0.000 0.522 212 M N 0.234 120.086 119.600 0.420 0.000 2.288 212 M HA -0.117 4.361 4.480 -0.003 0.000 0.266 212 M C 1.846 178.335 176.300 0.316 0.000 1.072 212 M CA 1.358 56.910 55.300 0.419 0.000 1.132 212 M CB -0.847 31.978 32.600 0.374 0.000 1.386 212 M HN 0.215 nan 8.290 nan 0.000 0.432 213 K N 0.328 120.851 120.400 0.205 0.000 2.001 213 K HA -0.149 4.169 4.320 -0.003 0.000 0.208 213 K C 1.872 178.500 176.600 0.047 0.000 1.048 213 K CA 1.258 57.620 56.287 0.124 0.000 0.932 213 K CB -0.492 32.067 32.500 0.098 0.000 0.715 213 K HN 0.330 nan 8.250 nan 0.000 0.437 214 N N 1.759 120.463 118.700 0.007 0.000 2.037 214 N HA -0.234 4.505 4.740 -0.003 0.000 0.196 214 N C 1.394 176.809 175.510 -0.159 0.000 1.034 214 N CA 1.921 54.926 53.050 -0.075 0.000 0.861 214 N CB 0.046 38.474 38.487 -0.098 0.000 1.039 214 N HN 0.168 nan 8.380 nan 0.000 0.427 215 K N -1.750 118.511 120.400 -0.231 0.000 2.262 215 K HA 0.065 4.383 4.320 -0.003 0.000 0.200 215 K C 0.978 177.165 176.600 -0.689 0.000 1.049 215 K CA 0.655 56.639 56.287 -0.504 0.000 0.979 215 K CB 0.233 32.310 32.500 -0.704 0.000 0.773 215 K HN 0.181 nan 8.250 nan 0.000 0.474 216 F N -0.561 119.343 119.950 -0.076 0.000 2.789 216 F HA 0.293 4.818 4.527 -0.003 0.000 0.320 216 F C 0.725 176.444 175.800 -0.135 0.000 1.079 216 F CA 0.064 58.005 58.000 -0.099 0.000 1.205 216 F CB 1.464 40.439 39.000 -0.043 0.000 1.046 216 F HN 0.013 nan 8.300 nan 0.000 0.586 217 G N 1.345 110.179 108.800 0.057 0.000 2.612 217 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.686 217 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.686 217 G C 0.201 175.129 174.900 0.047 0.000 1.274 217 G CA -0.115 44.992 45.100 0.011 0.000 0.849 217 G HN 0.242 nan 8.290 nan 0.000 0.595 218 E N -0.269 119.950 120.200 0.032 0.000 2.158 218 E HA 0.170 4.518 4.350 -0.003 0.000 0.191 218 E C 2.388 179.027 176.600 0.066 0.000 0.982 218 E CA 2.247 58.681 56.400 0.058 0.000 0.823 218 E CB -0.630 29.096 29.700 0.043 0.000 0.766 218 E HN 1.229 nan 8.360 nan 0.000 0.468 219 G N 0.396 109.214 108.800 0.030 0.000 2.408 219 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.217 219 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.217 219 G C 1.796 176.732 174.900 0.061 0.000 1.150 219 G CA 0.659 45.780 45.100 0.036 0.000 0.776 219 G HN 0.204 nan 8.290 nan 0.000 0.542 220 R N 0.067 120.558 120.500 -0.014 0.000 2.066 220 R HA 0.026 4.365 4.340 -0.003 0.000 0.232 220 R C 2.953 179.435 176.300 0.303 0.000 1.131 220 R CA 1.259 57.328 56.100 -0.052 0.000 0.955 220 R CB -0.441 29.551 30.300 -0.512 0.000 0.851 220 R HN 0.360 nan 8.270 nan 0.000 0.432 221 S N 0.498 116.354 115.700 0.260 0.000 2.365 221 S HA -0.222 4.247 4.470 -0.003 0.000 0.225 221 S C 1.921 176.728 174.600 0.345 0.000 1.039 221 S CA 1.509 59.912 58.200 0.337 0.000 1.033 221 S CB -0.186 63.166 63.200 0.254 0.000 0.887 221 S HN 0.317 nan 8.310 nan 0.000 0.447 222 E N 0.789 121.138 120.200 0.249 0.000 2.031 222 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 222 E C 2.256 179.006 176.600 0.249 0.000 0.994 222 E CA 1.205 57.728 56.400 0.205 0.000 0.800 222 E CB -0.527 29.260 29.700 0.145 0.000 0.752 222 E HN 0.533 nan 8.360 nan 0.000 0.447 223 A N 1.045 124.061 122.820 0.327 0.000 1.892 223 A HA -0.235 4.084 4.320 -0.003 0.000 0.218 223 A C 2.125 180.006 177.584 0.496 0.000 1.188 223 A CA 1.790 54.101 52.037 0.457 0.000 0.631 223 A CB -1.143 18.207 19.000 0.584 0.000 0.822 223 A HN 0.456 nan 8.150 nan 0.000 0.447 224 F N 0.817 121.009 119.950 0.404 0.000 2.069 224 F HA -0.184 4.341 4.527 -0.002 0.000 0.298 224 F C 2.325 178.093 175.800 -0.053 0.000 1.113 224 F CA 2.033 60.110 58.000 0.128 0.000 1.214 224 F CB -0.617 38.501 39.000 0.197 0.000 0.978 224 F HN 0.033 nan 8.300 nan 0.000 0.474 225 V N 0.783 120.686 119.914 -0.019 0.000 2.295 225 V HA -0.315 3.803 4.120 -0.003 0.000 0.246 225 V C 2.028 178.042 176.094 -0.133 0.000 1.049 225 V CA 2.318 64.544 62.300 -0.123 0.000 1.024 225 V CB -0.755 31.126 31.823 0.096 0.000 0.648 225 V HN 0.390 nan 8.190 nan 0.000 0.447 226 N N -0.597 118.081 118.700 -0.037 0.000 2.392 226 N HA -0.026 4.713 4.740 -0.003 0.000 0.177 226 N C 1.050 176.515 175.510 -0.075 0.000 1.066 226 N CA 0.815 53.853 53.050 -0.020 0.000 0.895 226 N CB 0.184 38.700 38.487 0.048 0.000 0.988 226 N HN 0.489 nan 8.380 nan 0.000 0.457 227 D N -1.253 119.078 120.400 -0.115 0.000 2.454 227 D HA 0.097 4.735 4.640 -0.003 0.000 0.214 227 D C 0.886 176.917 176.300 -0.447 0.000 1.088 227 D CA -0.005 53.931 54.000 -0.106 0.000 0.855 227 D CB 0.521 41.453 40.800 0.220 0.000 1.025 227 D HN 0.126 nan 8.370 nan 0.000 0.502 228 F N 0.512 119.884 119.950 -0.964 0.000 2.522 228 F HA 0.242 4.767 4.527 -0.002 0.000 0.275 228 F C 1.752 176.941 175.800 -1.018 0.000 0.890 228 F CA 0.105 57.341 58.000 -1.273 0.000 1.157 228 F CB -0.225 37.614 39.000 -1.935 0.000 1.117 228 F HN -0.290 nan 8.300 nan 0.000 0.787 229 L N -0.387 120.171 121.223 -1.108 0.000 2.017 229 L HA -0.123 4.216 4.340 -0.003 0.000 0.208 229 L C 0.102 176.061 176.870 -1.519 0.000 1.073 229 L CA 1.467 55.437 54.840 -1.450 0.000 0.745 229 L CB -0.352 40.792 42.059 -1.525 0.000 0.894 229 L HN 0.143 nan 8.230 nan 0.000 0.432 230 F N -1.619 118.031 119.950 -0.500 0.000 2.566 230 F HA 0.144 4.670 4.527 -0.002 0.000 0.352 230 F C 1.090 176.698 175.800 -0.320 0.000 1.534 230 F CA -0.654 57.113 58.000 -0.390 0.000 1.097 230 F CB 0.011 38.822 39.000 -0.315 0.000 1.488 230 F HN -0.149 nan 8.300 nan 0.000 0.562 231 S N -1.888 113.612 115.700 -0.333 0.000 2.593 231 S HA -0.000 4.468 4.470 -0.003 0.000 0.217 231 S C 1.089 175.672 174.600 -0.030 0.000 0.966 231 S CA 0.359 58.425 58.200 -0.224 0.000 0.914 231 S CB -0.384 62.606 63.200 -0.351 0.000 0.776 231 S HN 0.347 nan 8.310 nan 0.000 0.523 232 Y N 2.335 122.587 120.300 -0.079 0.000 2.511 232 Y HA 0.395 4.943 4.550 -0.003 0.000 0.279 232 Y C 1.184 177.105 175.900 0.037 0.000 1.157 232 Y CA -1.349 56.741 58.100 -0.017 0.000 1.300 232 Y CB -0.626 37.848 38.460 0.024 0.000 1.052 232 Y HN 0.255 nan 8.280 nan 0.000 0.529 233 K N 0.000 120.502 120.400 0.170 0.000 2.780 233 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 233 K CA 0.000 56.350 56.287 0.105 0.000 0.838 233 K CB 0.000 32.534 32.500 0.057 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543