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 1jrb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLARYVD LELGSINSMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGKPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPKDGFGGIG GAYIKPTALA NVRAFYTRLK PEIQIIGTGG DATA SEQUENCE IETGQDAFEH LLCGATMLQI GTALHKEGPA IFDRIIKELE EIMNQKGYQS DATA SEQUENCE IADFHGKLKS L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.109 0.000 1.140 1 M CA 0.000 55.364 55.300 0.106 0.000 0.988 1 M CB 0.000 32.678 32.600 0.130 0.000 1.302 2 L N 2.973 124.259 121.223 0.106 0.000 2.667 2 L HA 0.272 4.576 4.340 -0.059 0.000 0.232 2 L C 0.424 177.328 176.870 0.057 0.000 1.138 2 L CA -0.362 54.534 54.840 0.093 0.000 0.921 2 L CB -0.498 41.644 42.059 0.138 0.000 1.180 2 L HN 0.390 nan 8.230 nan 0.000 0.487 3 N N 1.247 119.982 118.700 0.058 0.000 2.293 3 N HA -0.052 4.652 4.740 -0.059 0.000 0.253 3 N C -0.381 175.150 175.510 0.035 0.000 1.248 3 N CA 0.599 53.681 53.050 0.053 0.000 0.845 3 N CB 0.595 39.106 38.487 0.040 0.000 1.073 3 N HN -0.096 nan 8.380 nan 0.000 0.464 4 T N 1.049 115.648 114.554 0.076 0.000 2.893 4 T HA 0.362 4.677 4.350 -0.059 0.000 0.293 4 T C -0.519 174.284 174.700 0.172 0.000 1.027 4 T CA -0.546 61.600 62.100 0.078 0.000 0.988 4 T CB 1.606 70.499 68.868 0.041 0.000 1.043 4 T HN 0.492 nan 8.240 nan 0.000 0.461 5 T N 3.145 117.781 114.554 0.137 0.000 2.771 5 T HA 0.703 5.018 4.350 -0.059 0.000 0.281 5 T C -1.271 173.612 174.700 0.304 0.000 0.982 5 T CA -0.461 61.752 62.100 0.188 0.000 0.978 5 T CB 0.364 69.271 68.868 0.065 0.000 0.930 5 T HN 0.487 nan 8.240 nan 0.000 0.447 6 F N 2.006 122.097 119.950 0.236 0.000 2.615 6 F HA 0.523 5.013 4.527 -0.061 0.000 0.312 6 F C 0.099 176.037 175.800 0.230 0.000 1.119 6 F CA -0.371 57.746 58.000 0.195 0.000 0.979 6 F CB 1.145 40.223 39.000 0.130 0.000 1.266 6 F HN 0.804 nan 8.300 nan 0.000 0.444 7 A N 4.160 126.650 122.820 -0.550 0.000 2.783 7 A HA -0.277 4.008 4.320 -0.059 0.000 0.292 7 A C 0.794 178.318 177.584 -0.099 0.000 1.495 7 A CA 1.233 53.064 52.037 -0.344 0.000 0.787 7 A CB -2.381 16.464 19.000 -0.258 0.000 1.017 7 A HN 1.441 nan 8.150 nan 0.000 0.516 8 N N -3.823 114.837 118.700 -0.066 0.000 2.741 8 N HA -0.216 4.488 4.740 -0.059 0.000 0.251 8 N C 0.138 175.619 175.510 -0.049 0.000 1.112 8 N CA 1.871 54.893 53.050 -0.047 0.000 0.750 8 N CB -1.686 36.763 38.487 -0.064 0.000 1.119 8 N HN 2.087 nan 8.380 nan 0.000 0.561 9 A N -0.080 122.730 122.820 -0.018 0.000 2.386 9 A HA 0.722 5.007 4.320 -0.059 0.000 0.308 9 A C -0.110 177.330 177.584 -0.239 0.000 1.128 9 A CA -0.628 51.303 52.037 -0.178 0.000 0.789 9 A CB 1.752 20.574 19.000 -0.296 0.000 1.325 9 A HN 0.081 nan 8.150 nan 0.000 0.437 10 K N 0.436 120.579 120.400 -0.427 0.000 2.244 10 K HA 0.618 4.903 4.320 -0.059 0.000 0.260 10 K C -1.818 174.448 176.600 -0.558 0.000 0.951 10 K CA 0.010 56.129 56.287 -0.280 0.000 0.826 10 K CB 1.491 33.903 32.500 -0.148 0.000 1.108 10 K HN 0.522 nan 8.250 nan 0.000 0.433 11 F N -0.167 119.802 119.950 0.033 0.000 2.563 11 F HA 0.319 4.811 4.527 -0.059 0.000 0.316 11 F C 1.085 176.893 175.800 0.013 0.000 1.076 11 F CA -0.854 57.161 58.000 0.025 0.000 0.921 11 F CB 1.695 40.707 39.000 0.019 0.000 1.209 11 F HN 0.617 nan 8.300 nan 0.000 0.462 12 A N 1.940 124.870 122.820 0.183 0.000 2.015 12 A HA 0.005 4.290 4.320 -0.059 0.000 0.219 12 A C 0.279 177.937 177.584 0.123 0.000 1.163 12 A CA 1.828 53.938 52.037 0.121 0.000 0.646 12 A CB -0.922 18.138 19.000 0.100 0.000 0.806 12 A HN 0.885 nan 8.150 nan 0.000 0.448 13 N N -3.938 114.842 118.700 0.133 0.000 2.961 13 N HA 0.350 5.054 4.740 -0.059 0.000 0.245 13 N C -3.026 172.472 175.510 -0.021 0.000 1.404 13 N CA -1.187 51.916 53.050 0.088 0.000 0.880 13 N CB 0.880 39.486 38.487 0.199 0.000 1.461 13 N HN -0.210 nan 8.380 nan 0.000 0.510 14 P HA 0.181 nan 4.420 nan 0.000 0.249 14 P C -0.690 176.340 177.300 -0.450 0.000 1.229 14 P CA 0.367 63.219 63.100 -0.413 0.000 0.788 14 P CB -0.036 31.363 31.700 -0.501 0.000 1.072 15 F N 0.924 120.816 119.950 -0.097 0.000 2.399 15 F HA 0.398 4.890 4.527 -0.059 0.000 0.342 15 F C 1.244 176.945 175.800 -0.165 0.000 1.106 15 F CA 0.027 58.003 58.000 -0.040 0.000 1.196 15 F CB 0.456 39.568 39.000 0.185 0.000 1.163 15 F HN -0.262 nan 8.300 nan 0.000 0.547 16 M N 1.292 120.949 119.600 0.096 0.000 2.664 16 M HA 0.337 4.781 4.480 -0.059 0.000 0.279 16 M C -1.029 175.403 176.300 0.219 0.000 1.275 16 M CA -1.106 54.146 55.300 -0.079 0.000 0.829 16 M CB 2.451 34.865 32.600 -0.310 0.000 1.727 16 M HN 0.599 nan 8.290 nan 0.000 0.459 17 N N 0.418 119.227 118.700 0.182 0.000 2.493 17 N HA 0.656 5.361 4.740 -0.059 0.000 0.275 17 N C -0.817 174.742 175.510 0.081 0.000 1.186 17 N CA -0.830 52.365 53.050 0.242 0.000 0.978 17 N CB 1.091 39.703 38.487 0.209 0.000 1.184 17 N HN 0.734 nan 8.380 nan 0.000 0.487 18 A N 0.867 123.731 122.820 0.072 0.000 2.340 18 A HA 0.310 4.595 4.320 -0.059 0.000 0.268 18 A C 0.438 178.047 177.584 0.041 0.000 1.100 18 A CA -0.662 51.397 52.037 0.036 0.000 0.803 18 A CB 0.282 19.310 19.000 0.047 0.000 1.043 18 A HN 0.738 nan 8.150 nan 0.000 0.488 19 S N 0.455 116.172 115.700 0.029 0.000 2.558 19 S HA 0.410 4.845 4.470 -0.059 0.000 0.288 19 S C 1.499 176.113 174.600 0.022 0.000 1.318 19 S CA 1.290 59.502 58.200 0.019 0.000 1.056 19 S CB 0.007 63.216 63.200 0.016 0.000 0.853 19 S HN 2.390 nan 8.310 nan 0.000 0.505 20 G N 2.815 111.617 108.800 0.004 0.000 2.308 20 G HA2 -0.221 3.704 3.960 -0.059 0.000 0.221 20 G HA3 -0.221 3.704 3.960 -0.059 0.000 0.221 20 G C -0.042 174.879 174.900 0.034 0.000 1.032 20 G CA 0.026 45.135 45.100 0.015 0.000 0.623 20 G HN 1.093 nan 8.290 nan 0.000 0.506 21 V N 0.649 120.599 119.914 0.060 0.000 2.370 21 V HA 0.628 4.712 4.120 -0.059 0.000 0.279 21 V C 0.807 176.963 176.094 0.104 0.000 1.029 21 V CA 0.522 62.870 62.300 0.080 0.000 0.870 21 V CB 0.958 32.852 31.823 0.118 0.000 0.984 21 V HN 0.671 nan 8.190 nan 0.000 0.451 22 H N 2.859 121.876 119.070 -0.089 0.000 2.770 22 H HA -0.215 4.306 4.556 -0.059 0.000 0.309 22 H C 0.638 175.938 175.328 -0.047 0.000 1.206 22 H CA 0.915 56.912 56.048 -0.085 0.000 1.147 22 H CB -0.677 29.050 29.762 -0.059 0.000 1.422 22 H HN 1.024 nan 8.280 nan 0.000 0.420 23 C N -1.842 117.474 119.300 0.026 0.000 3.797 23 C HA 0.382 4.806 4.460 -0.059 0.000 0.321 23 C C 1.460 176.467 174.990 0.029 0.000 2.729 23 C CA -0.126 58.914 59.018 0.038 0.000 1.592 23 C CB -1.109 26.666 27.740 0.057 0.000 3.301 23 C HN 0.565 nan 8.230 nan 0.000 0.365 24 M N 3.019 122.628 119.600 0.015 0.000 2.466 24 M HA 0.256 4.701 4.480 -0.059 0.000 0.265 24 M C 0.909 177.306 176.300 0.161 0.000 1.122 24 M CA 1.984 57.335 55.300 0.086 0.000 1.157 24 M CB 0.183 32.776 32.600 -0.012 0.000 1.352 24 M HN 0.571 nan 8.290 nan 0.000 0.464 25 T N -2.458 112.127 114.554 0.052 0.000 2.950 25 T HA 0.454 4.768 4.350 -0.059 0.000 0.288 25 T C 1.142 175.846 174.700 0.006 0.000 1.035 25 T CA -0.754 61.390 62.100 0.074 0.000 1.028 25 T CB 0.823 69.684 68.868 -0.011 0.000 1.109 25 T HN 0.220 nan 8.240 nan 0.000 0.514 26 I N 0.440 120.998 120.570 -0.020 0.000 2.185 26 I HA -0.218 3.916 4.170 -0.059 0.000 0.246 26 I C 2.825 178.833 176.117 -0.183 0.000 1.088 26 I CA 1.976 63.095 61.300 -0.302 0.000 1.347 26 I CB -0.365 37.477 38.000 -0.264 0.000 1.041 26 I HN 0.903 nan 8.210 nan 0.000 0.415 27 E N 0.930 121.086 120.200 -0.073 0.000 2.085 27 E HA -0.270 4.044 4.350 -0.059 0.000 0.194 27 E C 1.716 178.285 176.600 -0.051 0.000 0.994 27 E CA 1.682 58.052 56.400 -0.050 0.000 0.801 27 E CB 0.059 29.738 29.700 -0.037 0.000 0.743 27 E HN 0.415 nan 8.360 nan 0.000 0.453 28 D N 0.574 120.929 120.400 -0.074 0.000 2.087 28 D HA -0.191 4.413 4.640 -0.059 0.000 0.192 28 D C 2.154 178.458 176.300 0.006 0.000 0.993 28 D CA 1.120 55.099 54.000 -0.035 0.000 0.828 28 D CB -0.411 40.328 40.800 -0.102 0.000 0.968 28 D HN 0.258 nan 8.370 nan 0.000 0.448 29 L N 1.016 122.176 121.223 -0.106 0.000 2.081 29 L HA -0.184 4.121 4.340 -0.059 0.000 0.212 29 L C 2.373 179.083 176.870 -0.266 0.000 1.080 29 L CA 1.106 55.815 54.840 -0.218 0.000 0.754 29 L CB -0.386 41.507 42.059 -0.277 0.000 0.893 29 L HN -0.002 nan 8.230 nan 0.000 0.433 30 E N 0.165 120.294 120.200 -0.118 0.000 2.150 30 E HA -0.193 4.122 4.350 -0.059 0.000 0.193 30 E C 2.049 178.610 176.600 -0.066 0.000 0.985 30 E CA 0.960 57.335 56.400 -0.042 0.000 0.814 30 E CB -0.059 29.654 29.700 0.022 0.000 0.752 30 E HN 0.596 nan 8.360 nan 0.000 0.466 31 E N 0.565 120.742 120.200 -0.039 0.000 2.106 31 E HA -0.098 4.217 4.350 -0.059 0.000 0.192 31 E C 2.270 178.806 176.600 -0.106 0.000 0.984 31 E CA 0.535 56.924 56.400 -0.018 0.000 0.806 31 E CB -0.022 29.744 29.700 0.110 0.000 0.750 31 E HN 0.196 nan 8.360 nan 0.000 0.458 32 L N 0.910 122.017 121.223 -0.194 0.000 2.072 32 L HA -0.155 4.150 4.340 -0.059 0.000 0.205 32 L C 2.623 179.316 176.870 -0.294 0.000 1.079 32 L CA 1.034 55.708 54.840 -0.277 0.000 0.752 32 L CB -0.372 41.467 42.059 -0.367 0.000 0.906 32 L HN 0.058 nan 8.230 nan 0.000 0.436 33 K N 0.801 120.951 120.400 -0.417 0.000 2.044 33 K HA -0.234 4.051 4.320 -0.059 0.000 0.210 33 K C 2.057 178.645 176.600 -0.019 0.000 1.049 33 K CA 1.672 57.896 56.287 -0.105 0.000 0.927 33 K CB -0.135 32.357 32.500 -0.014 0.000 0.713 33 K HN 0.272 nan 8.250 nan 0.000 0.443 34 A N 0.900 123.699 122.820 -0.036 0.000 2.070 34 A HA -0.065 4.219 4.320 -0.059 0.000 0.220 34 A C 1.348 178.926 177.584 -0.010 0.000 1.159 34 A CA 1.251 53.283 52.037 -0.008 0.000 0.656 34 A CB -0.504 18.493 19.000 -0.005 0.000 0.800 34 A HN 0.577 nan 8.150 nan 0.000 0.453 35 S N -1.231 114.447 115.700 -0.036 0.000 2.632 35 S HA 0.232 4.667 4.470 -0.059 0.000 0.267 35 S C 0.582 175.172 174.600 -0.017 0.000 1.193 35 S CA -0.411 57.785 58.200 -0.007 0.000 1.003 35 S CB 0.243 63.456 63.200 0.023 0.000 1.073 35 S HN 0.340 nan 8.310 nan 0.000 0.553 36 Q N 0.131 119.946 119.800 0.025 0.000 2.415 36 Q HA 0.278 4.582 4.340 -0.059 0.000 0.206 36 Q C 0.721 176.677 176.000 -0.073 0.000 0.946 36 Q CA 0.200 56.016 55.803 0.022 0.000 0.951 36 Q CB -0.653 28.134 28.738 0.081 0.000 1.026 36 Q HN 0.760 nan 8.270 nan 0.000 0.510 37 A N 0.316 122.898 122.820 -0.397 0.000 2.561 37 A HA 0.265 4.550 4.320 -0.059 0.000 0.234 37 A C 1.474 178.945 177.584 -0.189 0.000 1.055 37 A CA 0.670 52.282 52.037 -0.707 0.000 0.756 37 A CB 0.237 18.497 19.000 -1.234 0.000 0.986 37 A HN 0.366 nan 8.150 nan 0.000 0.505 38 G N 0.769 109.522 108.800 -0.078 0.000 2.421 38 G HA2 0.397 4.322 3.960 -0.059 0.000 0.217 38 G HA3 0.397 4.322 3.960 -0.059 0.000 0.217 38 G C 0.583 175.535 174.900 0.087 0.000 1.143 38 G CA 1.445 46.575 45.100 0.051 0.000 0.784 38 G HN 1.743 nan 8.290 nan 0.000 0.541 39 A N -1.586 121.198 122.820 -0.060 0.000 2.581 39 A HA 0.758 5.042 4.320 -0.059 0.000 0.290 39 A C -1.500 176.030 177.584 -0.091 0.000 1.119 39 A CA -0.680 51.339 52.037 -0.030 0.000 0.670 39 A CB 0.768 19.703 19.000 -0.108 0.000 1.280 39 A HN 0.873 nan 8.150 nan 0.000 0.425 40 Y N -2.023 118.246 120.300 -0.050 0.000 2.638 40 Y HA 0.841 5.356 4.550 -0.059 0.000 0.335 40 Y C -1.123 174.791 175.900 0.023 0.000 1.155 40 Y CA -1.210 56.846 58.100 -0.074 0.000 1.046 40 Y CB 1.221 39.668 38.460 -0.022 0.000 1.303 40 Y HN 0.865 nan 8.280 nan 0.000 0.460 41 I N 2.163 122.832 120.570 0.165 0.000 2.730 41 I HA 0.539 4.674 4.170 -0.059 0.000 0.298 41 I C -0.315 175.884 176.117 0.136 0.000 1.089 41 I CA -0.789 60.604 61.300 0.156 0.000 1.041 41 I CB 2.483 40.506 38.000 0.038 0.000 1.235 41 I HN 1.012 nan 8.210 nan 0.000 0.423 42 T N 2.449 117.030 114.554 0.045 0.000 2.860 42 T HA 0.222 4.536 4.350 -0.059 0.000 0.299 42 T C 0.039 174.584 174.700 -0.257 0.000 1.045 42 T CA -0.597 61.406 62.100 -0.161 0.000 1.071 42 T CB 0.819 69.385 68.868 -0.503 0.000 0.985 42 T HN 0.594 nan 8.240 nan 0.000 0.537 43 K N 1.668 121.862 120.400 -0.343 0.000 2.524 43 K HA 0.064 4.349 4.320 -0.059 0.000 0.279 43 K C 0.048 176.392 176.600 -0.427 0.000 0.993 43 K CA 0.294 56.386 56.287 -0.326 0.000 1.030 43 K CB -0.270 32.083 32.500 -0.246 0.000 0.891 43 K HN 0.632 nan 8.250 nan 0.000 0.488 44 S N 2.737 118.313 115.700 -0.205 0.000 2.563 44 S HA 0.038 4.473 4.470 -0.059 0.000 0.294 44 S C -0.258 174.255 174.600 -0.145 0.000 1.279 44 S CA 0.058 58.176 58.200 -0.136 0.000 1.069 44 S CB -0.109 63.068 63.200 -0.038 0.000 0.828 44 S HN 0.717 nan 8.310 nan 0.000 0.497 45 S N 2.221 117.872 115.700 -0.081 0.000 2.664 45 S HA 0.844 5.279 4.470 -0.059 0.000 0.304 45 S C -0.154 174.544 174.600 0.164 0.000 1.099 45 S CA -0.851 57.391 58.200 0.070 0.000 1.003 45 S CB 1.680 64.984 63.200 0.173 0.000 1.092 45 S HN 0.722 nan 8.310 nan 0.000 0.525 46 T N -1.025 113.641 114.554 0.187 0.000 2.926 46 T HA 0.535 4.849 4.350 -0.059 0.000 0.289 46 T C 1.060 175.874 174.700 0.190 0.000 1.054 46 T CA -1.070 61.117 62.100 0.144 0.000 1.015 46 T CB 0.716 69.636 68.868 0.086 0.000 1.167 46 T HN 0.474 nan 8.240 nan 0.000 0.526 47 L N -0.312 120.976 121.223 0.109 0.000 2.046 47 L HA 0.053 4.357 4.340 -0.059 0.000 0.208 47 L C 0.993 177.943 176.870 0.134 0.000 1.077 47 L CA 1.341 56.245 54.840 0.107 0.000 0.747 47 L CB -0.137 41.929 42.059 0.012 0.000 0.896 47 L HN 0.673 nan 8.230 nan 0.000 0.432 48 E N 0.658 120.913 120.200 0.092 0.000 2.242 48 E HA 0.137 4.451 4.350 -0.059 0.000 0.275 48 E C -0.457 176.188 176.600 0.075 0.000 1.002 48 E CA -0.503 55.942 56.400 0.074 0.000 0.841 48 E CB 1.337 31.063 29.700 0.044 0.000 1.109 48 E HN 0.034 nan 8.360 nan 0.000 0.394 49 K N 2.461 122.891 120.400 0.051 0.000 2.527 49 K HA 0.012 4.296 4.320 -0.059 0.000 0.278 49 K C -0.439 176.172 176.600 0.019 0.000 0.981 49 K CA 0.457 56.757 56.287 0.021 0.000 1.009 49 K CB 0.573 33.058 32.500 -0.024 0.000 0.895 49 K HN 0.375 nan 8.250 nan 0.000 0.493 50 R N 2.786 123.296 120.500 0.016 0.000 2.628 50 R HA 0.104 4.408 4.340 -0.059 0.000 0.288 50 R C 0.074 176.375 176.300 0.001 0.000 0.980 50 R CA -0.662 55.446 56.100 0.013 0.000 0.891 50 R CB 1.645 31.960 30.300 0.025 0.000 1.188 50 R HN 0.756 nan 8.270 nan 0.000 0.450 51 E N 1.022 121.221 120.200 -0.001 0.000 2.299 51 E HA 0.134 4.449 4.350 -0.059 0.000 0.193 51 E C 0.785 177.387 176.600 0.004 0.000 0.998 51 E CA 0.419 56.816 56.400 -0.005 0.000 0.851 51 E CB 0.287 29.984 29.700 -0.005 0.000 0.795 51 E HN 0.853 nan 8.360 nan 0.000 0.492 52 G N 1.162 109.968 108.800 0.010 0.000 2.627 52 G HA2 -0.204 3.721 3.960 -0.059 0.000 0.214 52 G HA3 -0.204 3.721 3.960 -0.059 0.000 0.214 52 G C -0.746 174.166 174.900 0.019 0.000 1.331 52 G CA -0.581 44.529 45.100 0.017 0.000 0.891 52 G HN 0.079 nan 8.290 nan 0.000 0.539 53 N N 1.504 120.219 118.700 0.026 0.000 2.445 53 N HA 0.587 5.291 4.740 -0.059 0.000 0.264 53 N C -2.121 173.406 175.510 0.027 0.000 1.227 53 N CA -0.871 52.195 53.050 0.027 0.000 0.963 53 N CB 0.362 38.871 38.487 0.035 0.000 1.188 53 N HN 0.408 nan 8.380 nan 0.000 0.491 54 P HA 0.038 nan 4.420 nan 0.000 0.267 54 P C 0.186 177.505 177.300 0.032 0.000 1.201 54 P CA 0.164 63.279 63.100 0.025 0.000 0.775 54 P CB 0.599 32.313 31.700 0.023 0.000 0.854 55 L N 0.794 122.035 121.223 0.030 0.000 2.479 55 L HA 0.292 4.597 4.340 -0.059 0.000 0.248 55 L C 1.031 177.921 176.870 0.034 0.000 1.205 55 L CA -1.048 53.813 54.840 0.036 0.000 0.817 55 L CB -0.207 41.872 42.059 0.034 0.000 1.162 55 L HN 0.409 nan 8.230 nan 0.000 0.486 56 A N 1.178 124.019 122.820 0.035 0.000 2.581 56 A HA -0.072 4.213 4.320 -0.059 0.000 0.257 56 A C 1.049 178.661 177.584 0.046 0.000 1.022 56 A CA 0.582 52.644 52.037 0.041 0.000 0.812 56 A CB -0.330 18.688 19.000 0.030 0.000 0.918 56 A HN 0.893 nan 8.150 nan 0.000 0.516 57 R N 1.944 122.485 120.500 0.069 0.000 2.517 57 R HA 0.211 4.515 4.340 -0.059 0.000 0.265 57 R C -0.327 176.039 176.300 0.109 0.000 0.921 57 R CA -0.097 56.049 56.100 0.076 0.000 1.054 57 R CB 0.411 30.758 30.300 0.078 0.000 1.340 57 R HN 0.660 nan 8.270 nan 0.000 0.551 58 Y N 0.965 121.258 120.300 -0.013 0.000 2.391 58 Y HA 0.563 5.077 4.550 -0.060 0.000 0.341 58 Y C -1.509 174.349 175.900 -0.069 0.000 0.965 58 Y CA -1.003 57.063 58.100 -0.056 0.000 1.067 58 Y CB 2.238 40.653 38.460 -0.075 0.000 1.199 58 Y HN -0.184 nan 8.280 nan 0.000 0.450 59 V N 5.604 125.016 119.914 -0.837 0.000 2.577 59 V HA 0.238 4.323 4.120 -0.059 0.000 0.303 59 V C -0.948 174.634 176.094 -0.854 0.000 1.042 59 V CA -1.125 60.793 62.300 -0.637 0.000 0.872 59 V CB 1.785 33.396 31.823 -0.353 0.000 0.998 59 V HN 0.748 nan 8.190 nan 0.000 0.423 60 D N 4.611 124.706 120.400 -0.508 0.000 2.425 60 D HA 0.390 4.995 4.640 -0.059 0.000 0.247 60 D C -0.330 175.785 176.300 -0.308 0.000 1.147 60 D CA 0.509 54.332 54.000 -0.296 0.000 0.879 60 D CB 1.377 42.144 40.800 -0.055 0.000 1.179 60 D HN 0.296 nan 8.370 nan 0.000 0.456 61 L N 1.278 122.330 121.223 -0.285 0.000 2.323 61 L HA 0.243 4.547 4.340 -0.059 0.000 0.265 61 L C 1.812 178.565 176.870 -0.196 0.000 1.012 61 L CA -0.822 53.824 54.840 -0.323 0.000 0.820 61 L CB 1.918 43.757 42.059 -0.366 0.000 1.334 61 L HN 0.371 nan 8.230 nan 0.000 0.427 62 E N 1.202 121.307 120.200 -0.159 0.000 2.097 62 E HA -0.186 4.129 4.350 -0.059 0.000 0.196 62 E C 1.192 177.675 176.600 -0.195 0.000 1.000 62 E CA 1.632 57.958 56.400 -0.124 0.000 0.804 62 E CB 0.114 29.772 29.700 -0.069 0.000 0.740 62 E HN 0.561 nan 8.360 nan 0.000 0.454 63 L N -0.750 120.265 121.223 -0.346 0.000 2.700 63 L HA 0.350 4.654 4.340 -0.059 0.000 0.234 63 L C 0.930 177.472 176.870 -0.547 0.000 1.156 63 L CA 0.108 54.589 54.840 -0.599 0.000 0.946 63 L CB 0.848 42.222 42.059 -1.142 0.000 1.216 63 L HN 0.312 nan 8.230 nan 0.000 0.493 64 G N -0.266 108.408 108.800 -0.211 0.000 2.520 64 G HA2 0.128 4.053 3.960 -0.059 0.000 0.067 64 G HA3 0.128 4.053 3.960 -0.059 0.000 0.067 64 G C -1.043 173.851 174.900 -0.010 0.000 0.977 64 G CA 0.321 45.419 45.100 -0.004 0.000 1.152 64 G HN 0.167 nan 8.290 nan 0.000 0.479 65 S N -1.102 114.611 115.700 0.022 0.000 2.565 65 S HA 0.760 5.195 4.470 -0.059 0.000 0.269 65 S C -1.322 173.169 174.600 -0.182 0.000 1.153 65 S CA -0.223 57.858 58.200 -0.199 0.000 0.835 65 S CB 1.971 65.083 63.200 -0.146 0.000 1.122 65 S HN 1.695 nan 8.310 nan 0.000 0.462 66 I N 1.816 122.186 120.570 -0.333 0.000 2.608 66 I HA 0.748 4.883 4.170 -0.059 0.000 0.295 66 I C -1.829 174.168 176.117 -0.199 0.000 1.049 66 I CA -0.642 60.537 61.300 -0.201 0.000 1.063 66 I CB 1.879 39.786 38.000 -0.155 0.000 1.248 66 I HN 1.073 nan 8.210 nan 0.000 0.424 67 N N 3.318 121.990 118.700 -0.048 0.000 2.308 67 N HA 0.402 5.106 4.740 -0.059 0.000 0.283 67 N C -1.769 173.773 175.510 0.054 0.000 1.105 67 N CA -0.635 52.437 53.050 0.036 0.000 0.840 67 N CB 2.221 40.816 38.487 0.179 0.000 1.633 67 N HN 0.294 nan 8.380 nan 0.000 0.476 68 S N 2.400 118.139 115.700 0.066 0.000 2.204 68 S HA 0.237 4.672 4.470 -0.059 0.000 0.147 68 S C 0.529 175.169 174.600 0.066 0.000 1.711 68 S CA -0.658 57.581 58.200 0.066 0.000 1.274 68 S CB -0.241 62.999 63.200 0.066 0.000 1.257 68 S HN 0.602 nan 8.310 nan 0.000 0.404 69 M N 1.403 121.046 119.600 0.072 0.000 2.159 69 M HA 0.124 4.569 4.480 -0.059 0.000 0.263 69 M C 1.936 178.264 176.300 0.046 0.000 1.063 69 M CA 1.682 57.021 55.300 0.065 0.000 1.110 69 M CB -1.665 30.974 32.600 0.064 0.000 1.374 69 M HN 0.916 nan 8.290 nan 0.000 0.411 70 G N 0.557 109.381 108.800 0.040 0.000 2.137 70 G HA2 -0.246 3.679 3.960 -0.059 0.000 0.237 70 G HA3 -0.246 3.679 3.960 -0.059 0.000 0.237 70 G C 0.373 175.288 174.900 0.026 0.000 1.002 70 G CA 0.151 45.270 45.100 0.030 0.000 0.702 70 G HN 0.503 nan 8.290 nan 0.000 0.515 71 L N -1.342 119.896 121.223 0.026 0.000 3.677 71 L HA -0.119 4.186 4.340 -0.059 0.000 0.464 71 L C -1.456 175.428 176.870 0.023 0.000 1.278 71 L CA 0.420 55.273 54.840 0.021 0.000 0.806 71 L CB -1.119 40.953 42.059 0.021 0.000 1.610 71 L HN 0.371 nan 8.230 nan 0.000 0.867 72 P HA 0.154 nan 4.420 nan 0.000 0.271 72 P C -0.597 176.717 177.300 0.024 0.000 1.226 72 P CA 0.310 63.419 63.100 0.016 0.000 0.765 72 P CB 0.977 32.681 31.700 0.008 0.000 0.835 73 N N 1.363 120.085 118.700 0.037 0.000 3.046 73 N HA 0.214 4.918 4.740 -0.059 0.000 0.243 73 N C -0.195 175.349 175.510 0.056 0.000 1.452 73 N CA -0.936 52.173 53.050 0.098 0.000 0.882 73 N CB 0.258 38.830 38.487 0.142 0.000 1.425 73 N HN 0.033 nan 8.380 nan 0.000 0.517 74 L N 0.067 121.307 121.223 0.028 0.000 2.591 74 L HA 0.437 4.741 4.340 -0.059 0.000 0.228 74 L C 0.793 177.570 176.870 -0.155 0.000 1.133 74 L CA 0.565 55.215 54.840 -0.316 0.000 0.880 74 L CB -1.056 40.378 42.059 -1.042 0.000 1.033 74 L HN 0.994 nan 8.230 nan 0.000 0.450 75 G N -0.873 108.011 108.800 0.140 0.000 2.675 75 G HA2 -0.281 3.644 3.960 -0.059 0.000 0.686 75 G HA3 -0.281 3.644 3.960 -0.059 0.000 0.686 75 G C -0.149 174.970 174.900 0.365 0.000 1.215 75 G CA -0.225 45.004 45.100 0.214 0.000 0.777 75 G HN 0.000 nan 8.290 nan 0.000 0.638 76 F N 0.942 121.052 119.950 0.267 0.000 2.069 76 F HA -0.070 4.422 4.527 -0.059 0.000 0.298 76 F C 2.307 178.310 175.800 0.338 0.000 1.113 76 F CA 2.627 60.846 58.000 0.364 0.000 1.214 76 F CB 0.001 39.153 39.000 0.254 0.000 0.978 76 F HN 0.501 nan 8.300 nan 0.000 0.474 77 D N -0.643 119.968 120.400 0.353 0.000 2.158 77 D HA -0.278 4.327 4.640 -0.059 0.000 0.197 77 D C 1.981 178.314 176.300 0.056 0.000 0.995 77 D CA 1.759 55.853 54.000 0.157 0.000 0.846 77 D CB -0.847 40.066 40.800 0.189 0.000 0.941 77 D HN 0.499 nan 8.370 nan 0.000 0.456 78 Y N 0.365 120.596 120.300 -0.114 0.000 2.145 78 Y HA -0.304 4.210 4.550 -0.060 0.000 0.286 78 Y C 2.040 177.762 175.900 -0.298 0.000 1.145 78 Y CA 1.558 59.508 58.100 -0.251 0.000 1.148 78 Y CB -0.426 37.762 38.460 -0.454 0.000 0.981 78 Y HN -0.064 nan 8.280 nan 0.000 0.507 79 Y N -0.866 119.489 120.300 0.091 0.000 2.242 79 Y HA -0.190 4.325 4.550 -0.058 0.000 0.291 79 Y C 2.267 178.210 175.900 0.072 0.000 1.137 79 Y CA 1.290 59.359 58.100 -0.050 0.000 1.181 79 Y CB -0.914 37.321 38.460 -0.374 0.000 0.989 79 Y HN 0.253 nan 8.280 nan 0.000 0.527 80 L N 0.424 121.720 121.223 0.121 0.000 2.017 80 L HA -0.188 4.117 4.340 -0.059 0.000 0.208 80 L C 1.688 178.543 176.870 -0.024 0.000 1.073 80 L CA 1.939 56.752 54.840 -0.044 0.000 0.745 80 L CB -0.892 40.868 42.059 -0.498 0.000 0.894 80 L HN 0.078 nan 8.230 nan 0.000 0.432 81 D N -1.360 119.014 120.400 -0.042 0.000 2.123 81 D HA -0.279 4.325 4.640 -0.059 0.000 0.196 81 D C 2.014 178.300 176.300 -0.023 0.000 0.992 81 D CA 1.855 55.834 54.000 -0.035 0.000 0.833 81 D CB -0.422 40.351 40.800 -0.045 0.000 0.954 81 D HN 0.536 nan 8.370 nan 0.000 0.455 82 Y N 1.874 122.080 120.300 -0.156 0.000 2.114 82 Y HA -0.228 4.286 4.550 -0.060 0.000 0.284 82 Y C 2.250 178.160 175.900 0.017 0.000 1.143 82 Y CA 1.784 59.809 58.100 -0.125 0.000 1.135 82 Y CB -0.456 37.884 38.460 -0.199 0.000 0.980 82 Y HN -0.059 nan 8.280 nan 0.000 0.499 83 V N -1.087 118.819 119.914 -0.013 0.000 2.427 83 V HA -0.225 3.859 4.120 -0.059 0.000 0.248 83 V C 2.254 178.349 176.094 0.002 0.000 1.051 83 V CA 1.900 64.186 62.300 -0.023 0.000 1.048 83 V CB -1.231 30.749 31.823 0.262 0.000 0.666 83 V HN 0.468 nan 8.190 nan 0.000 0.456 84 L N -0.221 121.018 121.223 0.027 0.000 2.083 84 L HA -0.128 4.177 4.340 -0.059 0.000 0.209 84 L C 2.858 179.717 176.870 -0.019 0.000 1.083 84 L CA 1.970 56.834 54.840 0.039 0.000 0.752 84 L CB -0.603 41.475 42.059 0.032 0.000 0.899 84 L HN 0.315 nan 8.230 nan 0.000 0.433 85 K N -0.564 119.793 120.400 -0.072 0.000 2.228 85 K HA -0.090 4.195 4.320 -0.059 0.000 0.202 85 K C 1.683 178.217 176.600 -0.110 0.000 1.051 85 K CA 0.613 56.853 56.287 -0.078 0.000 0.960 85 K CB -0.113 32.342 32.500 -0.074 0.000 0.743 85 K HN 0.251 nan 8.250 nan 0.000 0.458 86 N N 1.052 119.633 118.700 -0.198 0.000 2.412 86 N HA -0.085 4.619 4.740 -0.059 0.000 0.184 86 N C 1.406 176.868 175.510 -0.081 0.000 1.101 86 N CA 0.444 53.380 53.050 -0.189 0.000 0.881 86 N CB 0.455 38.700 38.487 -0.403 0.000 0.969 86 N HN 0.307 nan 8.380 nan 0.000 0.459 87 Q N 0.314 120.086 119.800 -0.047 0.000 2.259 87 Q HA 0.067 4.372 4.340 -0.059 0.000 0.201 87 Q C 1.500 177.485 176.000 -0.025 0.000 0.938 87 Q CA 0.478 56.269 55.803 -0.020 0.000 0.872 87 Q CB 0.356 29.101 28.738 0.011 0.000 0.971 87 Q HN 0.185 nan 8.270 nan 0.000 0.494 88 K N 0.384 120.770 120.400 -0.024 0.000 2.147 88 K HA -0.065 4.220 4.320 -0.059 0.000 0.205 88 K C 0.112 176.700 176.600 -0.020 0.000 1.049 88 K CA 0.747 57.021 56.287 -0.020 0.000 0.936 88 K CB 0.193 32.682 32.500 -0.019 0.000 0.722 88 K HN 0.100 nan 8.250 nan 0.000 0.446 89 E N 2.023 122.209 120.200 -0.024 0.000 2.073 89 E HA 0.127 4.442 4.350 -0.059 0.000 0.269 89 E C -0.980 175.612 176.600 -0.014 0.000 0.917 89 E CA -0.208 56.183 56.400 -0.016 0.000 0.757 89 E CB 0.794 30.487 29.700 -0.011 0.000 1.111 89 E HN 0.194 nan 8.360 nan 0.000 0.410 90 N N 1.964 120.656 118.700 -0.014 0.000 2.399 90 N HA 0.269 4.974 4.740 -0.059 0.000 0.259 90 N C -0.607 174.898 175.510 -0.008 0.000 1.160 90 N CA 0.139 53.180 53.050 -0.016 0.000 0.946 90 N CB 0.827 39.301 38.487 -0.022 0.000 1.156 90 N HN 0.375 nan 8.380 nan 0.000 0.489 91 A N 2.867 125.686 122.820 -0.002 0.000 2.498 91 A HA 0.225 4.510 4.320 -0.059 0.000 0.305 91 A C -0.230 177.372 177.584 0.031 0.000 1.031 91 A CA -0.504 51.540 52.037 0.011 0.000 0.998 91 A CB 0.874 19.885 19.000 0.020 0.000 1.429 91 A HN 0.665 nan 8.150 nan 0.000 0.387 92 Q N 1.725 121.538 119.800 0.022 0.000 1.689 92 Q HA 0.047 4.352 4.340 -0.059 0.000 0.164 92 Q C -0.263 175.752 176.000 0.024 0.000 0.800 92 Q CA 0.649 56.484 55.803 0.053 0.000 0.795 92 Q CB 0.072 28.863 28.738 0.088 0.000 1.246 92 Q HN 1.255 nan 8.270 nan 0.000 0.364 93 E N -0.548 119.640 120.200 -0.020 0.000 1.325 93 E HA -0.136 4.179 4.350 -0.059 0.000 0.182 93 E C -0.104 176.394 176.600 -0.170 0.000 0.989 93 E CA 1.170 57.519 56.400 -0.084 0.000 0.491 93 E CB -1.390 28.267 29.700 -0.071 0.000 1.032 93 E HN 0.376 nan 8.360 nan 0.000 0.254 94 G N 2.277 110.971 108.800 -0.176 0.000 1.875 94 G HA2 0.176 4.101 3.960 -0.059 0.000 0.218 94 G HA3 0.176 4.101 3.960 -0.059 0.000 0.218 94 G C -2.981 171.921 174.900 0.003 0.000 1.648 94 G CA -0.620 44.421 45.100 -0.098 0.000 0.941 94 G HN 0.185 nan 8.290 nan 0.000 0.689 95 P HA 0.349 nan 4.420 nan 0.000 0.268 95 P C 0.451 177.819 177.300 0.114 0.000 1.205 95 P CA -0.088 63.007 63.100 -0.009 0.000 0.771 95 P CB 1.165 32.798 31.700 -0.111 0.000 0.858 96 I N 2.340 122.966 120.570 0.092 0.000 2.638 96 I HA 0.158 4.292 4.170 -0.059 0.000 0.286 96 I C 0.585 176.931 176.117 0.381 0.000 1.088 96 I CA -0.296 61.094 61.300 0.150 0.000 1.397 96 I CB 0.053 38.165 38.000 0.187 0.000 1.414 96 I HN 0.156 nan 8.210 nan 0.000 0.566 97 F N 4.615 124.670 119.950 0.174 0.000 2.422 97 F HA 0.403 4.894 4.527 -0.061 0.000 0.333 97 F C -0.251 175.754 175.800 0.340 0.000 1.095 97 F CA -0.611 57.575 58.000 0.310 0.000 1.038 97 F CB 0.984 40.103 39.000 0.199 0.000 1.156 97 F HN 0.145 nan 8.300 nan 0.000 0.483 98 F N 2.313 122.499 119.950 0.393 0.000 2.496 98 F HA 0.447 4.938 4.527 -0.060 0.000 0.341 98 F C -0.165 175.723 175.800 0.148 0.000 1.134 98 F CA -0.676 57.424 58.000 0.167 0.000 0.968 98 F CB 1.185 40.134 39.000 -0.085 0.000 1.205 98 F HN 0.329 nan 8.300 nan 0.000 0.436 99 S N 7.111 122.860 115.700 0.082 0.000 2.554 99 S HA 0.781 5.216 4.470 -0.059 0.000 0.278 99 S C -0.478 174.194 174.600 0.120 0.000 1.242 99 S CA -0.589 57.685 58.200 0.123 0.000 1.051 99 S CB 0.383 63.603 63.200 0.033 0.000 0.986 99 S HN 0.612 nan 8.310 nan 0.000 0.502 100 I N 1.314 121.991 120.570 0.178 0.000 2.608 100 I HA 0.901 5.035 4.170 -0.059 0.000 0.295 100 I C -0.548 175.615 176.117 0.077 0.000 1.049 100 I CA -1.173 60.233 61.300 0.177 0.000 1.063 100 I CB 2.104 40.243 38.000 0.231 0.000 1.248 100 I HN 0.649 nan 8.210 nan 0.000 0.424 101 A N 4.317 127.175 122.820 0.064 0.000 3.300 101 A HA 0.670 4.954 4.320 -0.059 0.000 0.300 101 A C 0.188 177.786 177.584 0.024 0.000 1.099 101 A CA -0.264 51.789 52.037 0.027 0.000 0.846 101 A CB 0.013 19.023 19.000 0.017 0.000 1.255 101 A HN 1.079 nan 8.150 nan 0.000 0.519 102 G N 0.625 109.432 108.800 0.013 0.000 2.559 102 G HA2 0.378 4.302 3.960 -0.059 0.000 0.235 102 G HA3 0.378 4.302 3.960 -0.059 0.000 0.235 102 G C 0.841 175.740 174.900 -0.002 0.000 1.266 102 G CA -0.349 44.752 45.100 0.002 0.000 0.847 102 G HN 0.452 nan 8.290 nan 0.000 0.583 103 M N 0.741 120.340 119.600 -0.000 0.000 2.558 103 M HA 0.089 4.534 4.480 -0.059 0.000 0.255 103 M C 1.074 177.369 176.300 -0.008 0.000 1.113 103 M CA 0.509 55.808 55.300 -0.001 0.000 1.097 103 M CB -1.162 31.439 32.600 0.003 0.000 1.426 103 M HN 0.607 nan 8.290 nan 0.000 0.488 104 S N -1.659 114.033 115.700 -0.013 0.000 2.685 104 S HA 0.762 5.197 4.470 -0.059 0.000 0.282 104 S C 0.770 175.356 174.600 -0.022 0.000 1.159 104 S CA -0.389 57.802 58.200 -0.016 0.000 0.833 104 S CB 1.707 64.897 63.200 -0.016 0.000 1.151 104 S HN 0.099 nan 8.310 nan 0.000 0.485 105 A N 1.076 123.884 122.820 -0.020 0.000 1.883 105 A HA 0.179 4.464 4.320 -0.059 0.000 0.217 105 A C 2.344 179.912 177.584 -0.026 0.000 1.186 105 A CA 2.204 54.227 52.037 -0.022 0.000 0.624 105 A CB -1.747 17.245 19.000 -0.013 0.000 0.822 105 A HN 1.502 nan 8.150 nan 0.000 0.444 106 A N -0.591 122.214 122.820 -0.025 0.000 1.892 106 A HA -0.252 4.032 4.320 -0.059 0.000 0.218 106 A C 2.046 179.601 177.584 -0.050 0.000 1.188 106 A CA 1.961 53.978 52.037 -0.034 0.000 0.631 106 A CB -0.666 18.315 19.000 -0.031 0.000 0.822 106 A HN 0.653 nan 8.150 nan 0.000 0.447 107 E N -0.460 119.712 120.200 -0.048 0.000 2.110 107 E HA -0.199 4.115 4.350 -0.059 0.000 0.193 107 E C 1.734 178.286 176.600 -0.081 0.000 0.988 107 E CA 1.096 57.457 56.400 -0.064 0.000 0.804 107 E CB -0.119 29.557 29.700 -0.041 0.000 0.745 107 E HN 0.575 nan 8.360 nan 0.000 0.458 108 N N 0.568 119.232 118.700 -0.060 0.000 2.188 108 N HA -0.133 4.571 4.740 -0.059 0.000 0.184 108 N C 1.763 177.233 175.510 -0.067 0.000 1.018 108 N CA 0.759 53.768 53.050 -0.069 0.000 0.858 108 N CB -0.047 38.399 38.487 -0.068 0.000 0.989 108 N HN 0.221 nan 8.380 nan 0.000 0.426 109 I N 1.276 121.823 120.570 -0.037 0.000 2.286 109 I HA -0.107 4.028 4.170 -0.059 0.000 0.245 109 I C 2.353 178.431 176.117 -0.064 0.000 1.104 109 I CA 0.477 61.793 61.300 0.026 0.000 1.397 109 I CB -1.467 36.545 38.000 0.020 0.000 1.072 109 I HN -0.022 nan 8.210 nan 0.000 0.417 110 A N 0.717 123.465 122.820 -0.120 0.000 1.883 110 A HA -0.213 4.071 4.320 -0.059 0.000 0.217 110 A C 2.392 179.823 177.584 -0.254 0.000 1.186 110 A CA 1.723 53.654 52.037 -0.177 0.000 0.624 110 A CB -0.547 18.357 19.000 -0.160 0.000 0.822 110 A HN 0.347 nan 8.150 nan 0.000 0.444 111 M N -0.857 118.552 119.600 -0.319 0.000 2.175 111 M HA -0.047 4.398 4.480 -0.059 0.000 0.264 111 M C 2.121 178.287 176.300 -0.223 0.000 1.063 111 M CA 1.148 56.109 55.300 -0.566 0.000 1.119 111 M CB -0.443 31.866 32.600 -0.485 0.000 1.377 111 M HN 0.365 nan 8.290 nan 0.000 0.415 112 L N -0.026 121.159 121.223 -0.065 0.000 2.056 112 L HA -0.216 4.088 4.340 -0.059 0.000 0.207 112 L C 2.475 179.565 176.870 0.367 0.000 1.078 112 L CA 1.334 56.236 54.840 0.103 0.000 0.749 112 L CB -0.574 41.496 42.059 0.020 0.000 0.901 112 L HN 0.259 nan 8.230 nan 0.000 0.433 113 K N 0.233 120.716 120.400 0.138 0.000 2.063 113 K HA -0.216 4.068 4.320 -0.059 0.000 0.208 113 K C 2.121 178.743 176.600 0.036 0.000 1.048 113 K CA 1.469 57.737 56.287 -0.032 0.000 0.928 113 K CB -0.097 32.201 32.500 -0.336 0.000 0.713 113 K HN 0.297 nan 8.250 nan 0.000 0.442 114 K N 0.616 121.015 120.400 -0.002 0.000 2.057 114 K HA -0.106 4.178 4.320 -0.059 0.000 0.207 114 K C 2.111 178.825 176.600 0.191 0.000 1.049 114 K CA 1.249 57.581 56.287 0.075 0.000 0.931 114 K CB -0.153 32.365 32.500 0.030 0.000 0.714 114 K HN 0.128 nan 8.250 nan 0.000 0.440 115 I N 0.964 121.685 120.570 0.251 0.000 2.252 115 I HA -0.282 3.852 4.170 -0.059 0.000 0.245 115 I C 2.708 178.967 176.117 0.238 0.000 1.102 115 I CA 1.096 62.541 61.300 0.241 0.000 1.385 115 I CB -0.157 38.014 38.000 0.286 0.000 1.064 115 I HN 0.175 nan 8.210 nan 0.000 0.414 116 Q N 1.473 121.436 119.800 0.271 0.000 2.079 116 Q HA -0.220 4.084 4.340 -0.059 0.000 0.200 116 Q C 1.884 177.917 176.000 0.055 0.000 0.974 116 Q CA 1.757 57.612 55.803 0.085 0.000 0.840 116 Q CB -0.107 28.750 28.738 0.198 0.000 0.898 116 Q HN 0.465 nan 8.270 nan 0.000 0.430 117 E N 0.207 120.453 120.200 0.077 0.000 2.208 117 E HA -0.044 4.271 4.350 -0.059 0.000 0.193 117 E C 0.754 177.385 176.600 0.051 0.000 0.988 117 E CA 0.572 56.999 56.400 0.045 0.000 0.828 117 E CB 0.007 29.726 29.700 0.032 0.000 0.763 117 E HN 0.447 nan 8.360 nan 0.000 0.478 118 S N 0.517 116.266 115.700 0.080 0.000 2.640 118 S HA 0.028 4.462 4.470 -0.059 0.000 0.262 118 S C 0.601 175.245 174.600 0.073 0.000 1.232 118 S CA -0.557 57.691 58.200 0.081 0.000 0.988 118 S CB 0.657 63.916 63.200 0.099 0.000 1.034 118 S HN -0.106 nan 8.310 nan 0.000 0.569 119 D N -0.168 120.276 120.400 0.074 0.000 2.325 119 D HA 0.202 4.806 4.640 -0.059 0.000 0.225 119 D C -0.168 176.185 176.300 0.088 0.000 1.096 119 D CA -0.058 53.974 54.000 0.053 0.000 0.844 119 D CB -0.552 40.267 40.800 0.032 0.000 0.925 119 D HN 0.455 nan 8.370 nan 0.000 0.513 120 F N 2.539 122.466 119.950 -0.038 0.000 2.602 120 F HA -0.032 4.459 4.527 -0.060 0.000 0.385 120 F C 1.295 177.068 175.800 -0.044 0.000 1.063 120 F CA -0.454 57.521 58.000 -0.041 0.000 1.233 120 F CB 0.607 39.570 39.000 -0.061 0.000 1.067 120 F HN -0.195 nan 8.300 nan 0.000 0.564 121 S N 3.252 118.634 115.700 -0.530 0.000 2.663 121 S HA 0.442 4.876 4.470 -0.059 0.000 0.243 121 S C 0.723 174.867 174.600 -0.760 0.000 1.009 121 S CA -0.114 57.765 58.200 -0.534 0.000 0.988 121 S CB -0.302 62.732 63.200 -0.276 0.000 0.896 121 S HN 0.796 nan 8.310 nan 0.000 0.502 122 G N 1.529 109.357 108.800 -1.621 0.000 2.714 122 G HA2 0.683 4.608 3.960 -0.059 0.000 0.197 122 G HA3 0.683 4.608 3.960 -0.059 0.000 0.197 122 G C -0.505 174.003 174.900 -0.653 0.000 1.449 122 G CA -0.968 43.549 45.100 -0.972 0.000 1.065 122 G HN 0.424 nan 8.290 nan 0.000 0.575 123 I N 0.002 120.446 120.570 -0.210 0.000 2.433 123 I HA 0.320 4.454 4.170 -0.059 0.000 0.292 123 I C -0.374 175.958 176.117 0.359 0.000 1.001 123 I CA -0.435 60.846 61.300 -0.031 0.000 1.119 123 I CB 2.483 40.176 38.000 -0.512 0.000 1.289 123 I HN 0.210 nan 8.210 nan 0.000 0.438 124 T N 4.584 119.392 114.554 0.424 0.000 2.867 124 T HA 0.299 4.613 4.350 -0.059 0.000 0.282 124 T C -0.474 174.398 174.700 0.286 0.000 1.000 124 T CA -0.535 61.811 62.100 0.410 0.000 1.042 124 T CB 1.407 70.470 68.868 0.325 0.000 0.973 124 T HN 0.532 nan 8.240 nan 0.000 0.465 125 E N 2.329 122.709 120.200 0.300 0.000 2.185 125 E HA 0.416 4.731 4.350 -0.059 0.000 0.261 125 E C -1.381 175.276 176.600 0.094 0.000 0.879 125 E CA -0.827 55.698 56.400 0.208 0.000 0.756 125 E CB 0.883 30.810 29.700 0.379 0.000 1.152 125 E HN 0.325 nan 8.360 nan 0.000 0.416 126 L N 5.385 126.594 121.223 -0.024 0.000 2.260 126 L HA 0.370 4.674 4.340 -0.059 0.000 0.289 126 L C -0.764 176.092 176.870 -0.024 0.000 1.057 126 L CA -0.337 54.469 54.840 -0.057 0.000 0.811 126 L CB 0.877 42.842 42.059 -0.156 0.000 1.184 126 L HN 0.426 nan 8.230 nan 0.000 0.429 127 N N 5.390 124.089 118.700 -0.002 0.000 2.406 127 N HA 0.175 4.880 4.740 -0.059 0.000 0.251 127 N C -0.078 175.423 175.510 -0.016 0.000 1.069 127 N CA -0.060 52.993 53.050 0.005 0.000 0.947 127 N CB 0.548 39.045 38.487 0.016 0.000 1.111 127 N HN 0.801 nan 8.380 nan 0.000 0.497 128 L N 1.998 123.209 121.223 -0.020 0.000 2.741 128 L HA 0.174 4.479 4.340 -0.059 0.000 0.237 128 L C 0.548 177.379 176.870 -0.065 0.000 1.178 128 L CA -0.006 54.815 54.840 -0.031 0.000 0.973 128 L CB -0.045 42.010 42.059 -0.007 0.000 1.255 128 L HN 0.530 nan 8.230 nan 0.000 0.498 129 S N -2.331 113.327 115.700 -0.070 0.000 3.082 129 S HA 0.074 4.509 4.470 -0.059 0.000 0.253 129 S C 0.352 174.909 174.600 -0.073 0.000 0.961 129 S CA -0.760 57.368 58.200 -0.119 0.000 1.129 129 S CB -0.815 62.310 63.200 -0.125 0.000 1.083 129 S HN 0.318 nan 8.310 nan 0.000 0.605 130 C N 3.040 122.314 119.300 -0.043 0.000 2.573 130 C HA 0.468 4.892 4.460 -0.059 0.000 0.369 130 C C -0.791 174.191 174.990 -0.013 0.000 1.205 130 C CA -1.067 57.940 59.018 -0.018 0.000 1.535 130 C CB -0.827 26.908 27.740 -0.008 0.000 2.159 130 C HN 0.433 nan 8.230 nan 0.000 0.558 131 P HA 0.154 nan 4.420 nan 0.000 0.245 131 P C 0.878 178.190 177.300 0.020 0.000 1.199 131 P CA 1.161 64.262 63.100 0.001 0.000 0.807 131 P CB 0.180 31.889 31.700 0.014 0.000 1.002 132 N N 0.016 118.732 118.700 0.025 0.000 2.328 132 N HA 0.426 5.131 4.740 -0.059 0.000 0.247 132 N C 0.533 176.058 175.510 0.025 0.000 1.165 132 N CA 0.155 53.225 53.050 0.034 0.000 0.873 132 N CB -0.367 nan 38.487 nan 0.000 1.125 132 N HN 0.159 nan 8.380 nan 0.000 0.513 133 V N 0.193 120.116 119.914 0.015 0.000 2.432 133 V HA 0.794 4.878 4.120 -0.059 0.000 0.271 133 V C -1.213 174.883 176.094 0.003 0.000 1.046 133 V CA -1.505 60.801 62.300 0.009 0.000 0.945 133 V CB 0.377 nan 31.823 nan 0.000 0.992 133 V HN 0.334 nan 8.190 nan 0.000 0.471 134 P HA 0.576 nan 4.420 nan 0.000 0.274 134 P C 0.561 177.854 177.300 -0.012 0.000 1.291 134 P CA 0.555 63.650 63.100 -0.007 0.000 0.815 134 P CB 0.032 nan 31.700 nan 0.000 0.897 135 G N 0.315 109.105 108.800 -0.017 0.000 2.932 135 G HA2 0.524 4.448 3.960 -0.059 0.000 0.180 135 G HA3 0.524 4.448 3.960 -0.059 0.000 0.180 135 G C -0.201 174.692 174.900 -0.012 0.000 1.072 135 G CA 0.290 45.380 45.100 -0.017 0.000 0.997 135 G HN 1.374 nan 8.290 nan 0.000 0.541 136 K N 0.421 120.814 120.400 -0.012 0.000 2.301 136 K HA 0.660 4.945 4.320 -0.059 0.000 0.365 136 K C -2.217 174.380 176.600 -0.005 0.000 1.459 136 K CA -0.333 55.949 56.287 -0.009 0.000 1.166 136 K CB -0.146 nan 32.500 nan 0.000 1.406 136 K HN 0.833 nan 8.250 nan 0.000 0.475 137 P HA 0.034 nan 4.420 nan 0.000 0.256 137 P C -0.212 177.091 177.300 0.005 0.000 1.173 137 P CA 0.135 63.247 63.100 0.020 0.000 0.768 137 P CB 0.342 32.054 31.700 0.020 0.000 0.758 138 Q N 1.308 121.102 119.800 -0.012 0.000 2.757 138 Q HA -0.153 4.151 4.340 -0.059 0.000 0.366 138 Q C 1.244 177.192 176.000 -0.088 0.000 1.083 138 Q CA -0.145 55.589 55.803 -0.114 0.000 1.146 138 Q CB 0.246 28.776 28.738 -0.347 0.000 1.060 138 Q HN 0.426 nan 8.270 nan 0.000 0.416 139 L N 3.960 125.140 121.223 -0.073 0.000 2.046 139 L HA -0.122 4.183 4.340 -0.059 0.000 0.208 139 L C 1.783 178.650 176.870 -0.005 0.000 1.077 139 L CA 2.485 57.308 54.840 -0.029 0.000 0.747 139 L CB -0.749 41.298 42.059 -0.020 0.000 0.896 139 L HN 0.782 nan 8.230 nan 0.000 0.432 140 A N -1.982 120.825 122.820 -0.022 0.000 2.248 140 A HA -0.143 4.142 4.320 -0.059 0.000 0.210 140 A C 1.354 179.062 177.584 0.207 0.000 1.174 140 A CA 0.808 52.907 52.037 0.103 0.000 0.750 140 A CB -0.889 18.156 19.000 0.075 0.000 0.780 140 A HN 0.585 nan 8.150 nan 0.000 0.478 141 Y N -0.559 119.732 120.300 -0.015 0.000 2.466 141 Y HA 0.166 4.678 4.550 -0.064 0.000 0.272 141 Y C 0.387 175.992 175.900 -0.492 0.000 1.169 141 Y CA -0.928 57.048 58.100 -0.207 0.000 1.285 141 Y CB 0.169 38.552 38.460 -0.129 0.000 1.078 141 Y HN 0.273 nan 8.280 nan 0.000 0.523 142 D N -0.217 120.084 120.400 -0.167 0.000 2.477 142 D HA 0.106 4.710 4.640 -0.059 0.000 0.239 142 D C 0.472 176.718 176.300 -0.089 0.000 1.102 142 D CA -0.302 53.583 54.000 -0.192 0.000 0.901 142 D CB 0.014 40.779 40.800 -0.059 0.000 1.026 142 D HN -0.084 nan 8.370 nan 0.000 0.515 143 F N 1.617 121.602 119.950 0.060 0.000 2.186 143 F HA -0.032 4.514 4.527 0.032 0.000 0.299 143 F C 2.329 178.165 175.800 0.060 0.000 1.090 143 F CA 0.659 58.693 58.000 0.056 0.000 1.307 143 F CB -0.485 38.527 39.000 0.020 0.000 1.019 143 F HN 0.421 nan 8.300 nan 0.000 0.489 144 E N 0.248 120.571 120.200 0.204 0.000 2.031 144 E HA -0.202 4.113 4.350 -0.059 0.000 0.193 144 E C 2.390 179.056 176.600 0.110 0.000 0.994 144 E CA 1.179 57.662 56.400 0.138 0.000 0.800 144 E CB -0.198 29.559 29.700 0.095 0.000 0.752 144 E HN 0.281 nan 8.360 nan 0.000 0.447 145 A N 0.081 122.948 122.820 0.079 0.000 1.930 145 A HA -0.157 4.128 4.320 -0.059 0.000 0.217 145 A C 2.355 179.981 177.584 0.071 0.000 1.175 145 A CA 1.919 53.991 52.037 0.059 0.000 0.627 145 A CB -0.856 18.162 19.000 0.031 0.000 0.815 145 A HN 0.299 nan 8.150 nan 0.000 0.443 146 T N -0.468 114.147 114.554 0.103 0.000 2.652 146 T HA -0.182 4.133 4.350 -0.059 0.000 0.267 146 T C 1.889 176.664 174.700 0.125 0.000 1.039 146 T CA 1.694 63.862 62.100 0.113 0.000 1.153 146 T CB -0.242 68.738 68.868 0.185 0.000 0.863 146 T HN 0.736 nan 8.240 nan 0.000 0.428 147 E N 0.899 121.207 120.200 0.179 0.000 2.077 147 E HA -0.187 4.127 4.350 -0.059 0.000 0.193 147 E C 2.257 178.968 176.600 0.186 0.000 0.989 147 E CA 1.177 57.717 56.400 0.233 0.000 0.800 147 E CB -0.083 29.750 29.700 0.221 0.000 0.746 147 E HN 0.394 nan 8.360 nan 0.000 0.452 148 K N 0.298 120.773 120.400 0.125 0.000 2.097 148 K HA -0.187 4.098 4.320 -0.059 0.000 0.206 148 K C 2.279 178.910 176.600 0.052 0.000 1.049 148 K CA 1.219 57.561 56.287 0.093 0.000 0.933 148 K CB -0.150 32.392 32.500 0.071 0.000 0.717 148 K HN 0.196 nan 8.250 nan 0.000 0.442 149 L N 1.367 122.602 121.223 0.020 0.000 2.027 149 L HA -0.091 4.214 4.340 -0.059 0.000 0.206 149 L C 1.931 178.731 176.870 -0.117 0.000 1.074 149 L CA 1.464 56.283 54.840 -0.036 0.000 0.745 149 L CB -0.310 41.722 42.059 -0.044 0.000 0.898 149 L HN 0.188 nan 8.230 nan 0.000 0.433 150 L N -0.689 120.433 121.223 -0.168 0.000 2.141 150 L HA -0.180 4.125 4.340 -0.059 0.000 0.209 150 L C 2.594 179.200 176.870 -0.440 0.000 1.094 150 L CA 1.161 55.742 54.840 -0.432 0.000 0.763 150 L CB -0.608 41.071 42.059 -0.634 0.000 0.908 150 L HN 0.268 nan 8.230 nan 0.000 0.437 151 K N 0.132 120.480 120.400 -0.087 0.000 2.032 151 K HA -0.257 4.027 4.320 -0.059 0.000 0.209 151 K C 2.049 178.691 176.600 0.070 0.000 1.048 151 K CA 1.773 58.160 56.287 0.167 0.000 0.927 151 K CB -0.116 32.535 32.500 0.252 0.000 0.712 151 K HN 0.309 nan 8.250 nan 0.000 0.441 152 E N 0.786 120.996 120.200 0.017 0.000 2.077 152 E HA -0.162 4.153 4.350 -0.059 0.000 0.193 152 E C 1.934 178.501 176.600 -0.054 0.000 0.989 152 E CA 0.923 57.349 56.400 0.043 0.000 0.800 152 E CB 0.163 29.902 29.700 0.066 0.000 0.746 152 E HN 0.005 nan 8.360 nan 0.000 0.452 153 V N 0.387 120.127 119.914 -0.290 0.000 2.287 153 V HA -0.231 3.854 4.120 -0.059 0.000 0.248 153 V C 1.746 177.293 176.094 -0.911 0.000 1.053 153 V CA 1.686 63.549 62.300 -0.728 0.000 1.027 153 V CB -0.506 30.797 31.823 -0.866 0.000 0.646 153 V HN 0.314 nan 8.190 nan 0.000 0.447 154 F N 0.782 120.523 119.950 -0.349 0.000 2.804 154 F HA -0.009 4.482 4.527 -0.061 0.000 0.303 154 F C 2.368 178.116 175.800 -0.087 0.000 1.154 154 F CA 1.003 58.883 58.000 -0.200 0.000 1.401 154 F CB -1.034 37.919 39.000 -0.079 0.000 1.106 154 F HN 0.280 nan 8.300 nan 0.000 0.568 155 T N -2.662 111.916 114.554 0.040 0.000 3.035 155 T HA -0.157 4.157 4.350 -0.059 0.000 0.268 155 T C 1.319 176.127 174.700 0.181 0.000 1.109 155 T CA 1.369 63.551 62.100 0.137 0.000 1.119 155 T CB -0.620 68.358 68.868 0.183 0.000 0.900 155 T HN 0.412 nan 8.240 nan 0.000 0.503 156 F N -1.891 118.104 119.950 0.075 0.000 2.835 156 F HA 0.553 5.045 4.527 -0.057 0.000 0.341 156 F C -0.010 175.829 175.800 0.065 0.000 0.940 156 F CA -1.844 56.191 58.000 0.058 0.000 1.125 156 F CB 0.183 39.208 39.000 0.042 0.000 0.974 156 F HN 0.031 nan 8.300 nan 0.000 0.601 157 F N 3.690 123.242 119.950 -0.664 0.000 2.421 157 F HA 0.433 4.925 4.527 -0.059 0.000 0.358 157 F C 1.344 177.052 175.800 -0.152 0.000 1.115 157 F CA 0.026 57.768 58.000 -0.431 0.000 1.160 157 F CB 1.378 39.909 39.000 -0.781 0.000 1.123 157 F HN 0.205 nan 8.300 nan 0.000 0.508 158 T N 1.135 115.411 114.554 -0.462 0.000 3.001 158 T HA 0.274 4.589 4.350 -0.059 0.000 0.251 158 T C 0.664 175.204 174.700 -0.266 0.000 1.040 158 T CA -0.194 61.781 62.100 -0.209 0.000 0.985 158 T CB -0.091 68.699 68.868 -0.130 0.000 1.011 158 T HN 0.385 nan 8.240 nan 0.000 0.509 159 K N 2.044 122.073 120.400 -0.619 0.000 2.102 159 K HA 0.408 4.693 4.320 -0.059 0.000 0.244 159 K C -2.819 173.766 176.600 -0.025 0.000 1.021 159 K CA -2.203 53.861 56.287 -0.372 0.000 0.913 159 K CB 0.011 32.197 32.500 -0.523 0.000 1.062 159 K HN 0.032 nan 8.250 nan 0.000 0.485 160 P HA 0.005 nan 4.420 nan 0.000 0.266 160 P C -1.282 176.167 177.300 0.248 0.000 1.215 160 P CA 0.027 63.194 63.100 0.111 0.000 0.763 160 P CB 0.368 32.079 31.700 0.020 0.000 0.806 161 L N 4.148 125.505 121.223 0.223 0.000 2.409 161 L HA 0.796 5.100 4.340 -0.059 0.000 0.272 161 L C -0.130 176.652 176.870 -0.146 0.000 0.980 161 L CA -0.218 54.688 54.840 0.111 0.000 0.826 161 L CB 1.810 43.922 42.059 0.089 0.000 1.268 161 L HN 0.468 nan 8.230 nan 0.000 0.407 162 G N 3.017 111.521 108.800 -0.495 0.000 2.568 162 G HA2 0.680 4.604 3.960 -0.059 0.000 0.313 162 G HA3 0.680 4.604 3.960 -0.059 0.000 0.313 162 G C -1.353 173.236 174.900 -0.517 0.000 1.227 162 G CA -0.321 44.075 45.100 -1.173 0.000 0.979 162 G HN 0.958 nan 8.290 nan 0.000 0.486 163 V N -1.830 117.877 119.914 -0.346 0.000 2.656 163 V HA 0.792 4.876 4.120 -0.059 0.000 0.307 163 V C -0.654 175.438 176.094 -0.003 0.000 1.051 163 V CA -1.497 60.732 62.300 -0.117 0.000 0.893 163 V CB 1.665 33.449 31.823 -0.066 0.000 0.999 163 V HN 0.637 nan 8.190 nan 0.000 0.426 164 K N 4.280 124.704 120.400 0.041 0.000 2.234 164 K HA 0.690 4.975 4.320 -0.059 0.000 0.277 164 K C -1.040 175.591 176.600 0.051 0.000 1.038 164 K CA -0.321 56.017 56.287 0.084 0.000 0.888 164 K CB 0.685 33.234 32.500 0.081 0.000 1.091 164 K HN 0.880 nan 8.250 nan 0.000 0.467 165 L N 6.409 127.676 121.223 0.073 0.000 2.330 165 L HA 0.636 4.941 4.340 -0.059 0.000 0.271 165 L C -1.995 174.864 176.870 -0.019 0.000 1.013 165 L CA -2.457 52.419 54.840 0.060 0.000 0.816 165 L CB 2.019 44.193 42.059 0.192 0.000 1.287 165 L HN 0.650 nan 8.230 nan 0.000 0.435 166 P HA 0.204 nan 4.420 nan 0.000 0.276 166 P C -2.731 174.383 177.300 -0.310 0.000 1.244 166 P CA -1.791 61.153 63.100 -0.261 0.000 0.801 166 P CB 0.140 31.495 31.700 -0.575 0.000 1.006 167 P HA 0.082 nan 4.420 nan 0.000 0.268 167 P C -1.034 175.919 177.300 -0.578 0.000 1.204 167 P CA 0.654 63.589 63.100 -0.276 0.000 0.768 167 P CB 0.072 31.637 31.700 -0.226 0.000 0.842 168 Y N 1.156 121.241 120.300 -0.358 0.000 2.487 168 Y HA 0.439 4.974 4.550 -0.025 0.000 0.337 168 Y C 0.867 176.279 175.900 -0.813 0.000 1.076 168 Y CA -0.452 57.355 58.100 -0.490 0.000 1.115 168 Y CB 1.323 39.278 38.460 -0.842 0.000 1.235 168 Y HN 0.239 nan 8.280 nan 0.000 0.468 169 F N -0.485 119.524 119.950 0.098 0.000 2.825 169 F HA 0.203 4.692 4.527 -0.062 0.000 0.322 169 F C -0.253 175.565 175.800 0.031 0.000 1.127 169 F CA -0.303 57.758 58.000 0.101 0.000 1.164 169 F CB 0.945 39.984 39.000 0.066 0.000 1.101 169 F HN 0.370 nan 8.300 nan 0.000 0.529 170 D N 0.897 121.309 120.400 0.020 0.000 2.788 170 D HA 0.260 4.865 4.640 -0.059 0.000 0.247 170 D C 0.811 177.082 176.300 -0.048 0.000 1.236 170 D CA -0.190 53.747 54.000 -0.106 0.000 0.898 170 D CB 1.834 42.346 40.800 -0.480 0.000 1.401 170 D HN 0.073 nan 8.370 nan 0.000 0.549 171 L N 2.682 123.961 121.223 0.093 0.000 2.187 171 L HA -0.137 4.167 4.340 -0.059 0.000 0.213 171 L C 2.319 179.244 176.870 0.092 0.000 1.100 171 L CA 0.752 55.714 54.840 0.204 0.000 0.765 171 L CB -0.120 41.998 42.059 0.099 0.000 0.904 171 L HN 0.364 nan 8.230 nan 0.000 0.437 172 V N -0.822 119.084 119.914 -0.013 0.000 2.515 172 V HA -0.274 3.811 4.120 -0.059 0.000 0.250 172 V C 2.233 178.321 176.094 -0.010 0.000 1.058 172 V CA 1.608 63.897 62.300 -0.019 0.000 1.064 172 V CB -0.740 31.071 31.823 -0.020 0.000 0.675 172 V HN 0.515 nan 8.190 nan 0.000 0.461 173 H N -1.493 117.483 119.070 -0.158 0.000 2.389 173 H HA -0.129 4.371 4.556 -0.094 0.000 0.299 173 H C 2.262 177.248 175.328 -0.570 0.000 1.081 173 H CA 1.514 57.351 56.048 -0.351 0.000 1.345 173 H CB -0.075 29.578 29.762 -0.182 0.000 1.393 173 H HN 0.388 nan 8.280 nan 0.000 0.520 174 F N 1.388 121.198 119.950 -0.234 0.000 2.134 174 F HA -0.203 4.285 4.527 -0.065 0.000 0.299 174 F C 2.134 177.767 175.800 -0.279 0.000 1.097 174 F CA 1.115 58.860 58.000 -0.424 0.000 1.264 174 F CB -0.302 38.423 39.000 -0.458 0.000 1.001 174 F HN 0.135 nan 8.300 nan 0.000 0.479 175 D N 0.384 120.776 120.400 -0.014 0.000 2.104 175 D HA -0.177 4.427 4.640 -0.059 0.000 0.194 175 D C 2.495 178.731 176.300 -0.106 0.000 0.994 175 D CA 1.438 55.412 54.000 -0.043 0.000 0.830 175 D CB -0.615 40.165 40.800 -0.034 0.000 0.959 175 D HN 0.240 nan 8.370 nan 0.000 0.452 176 I N 0.525 120.961 120.570 -0.222 0.000 2.163 176 I HA -0.261 3.874 4.170 -0.059 0.000 0.243 176 I C 2.485 178.400 176.117 -0.337 0.000 1.085 176 I CA 0.850 61.945 61.300 -0.340 0.000 1.347 176 I CB -0.137 37.488 38.000 -0.625 0.000 1.044 176 I HN -0.021 nan 8.210 nan 0.000 0.408 177 M N 0.141 119.506 119.600 -0.393 0.000 2.132 177 M HA -0.142 4.303 4.480 -0.059 0.000 0.263 177 M C 2.580 178.938 176.300 0.096 0.000 1.065 177 M CA 1.887 57.103 55.300 -0.141 0.000 1.122 177 M CB -1.255 31.303 32.600 -0.071 0.000 1.365 177 M HN 0.314 nan 8.290 nan 0.000 0.411 178 A N -0.492 122.441 122.820 0.188 0.000 1.933 178 A HA -0.187 4.097 4.320 -0.059 0.000 0.218 178 A C 2.146 179.764 177.584 0.058 0.000 1.175 178 A CA 1.749 53.911 52.037 0.208 0.000 0.628 178 A CB -0.714 18.426 19.000 0.235 0.000 0.814 178 A HN 0.572 nan 8.150 nan 0.000 0.444 179 E N -0.219 119.979 120.200 -0.003 0.000 2.077 179 E HA -0.164 4.151 4.350 -0.059 0.000 0.193 179 E C 1.881 178.442 176.600 -0.065 0.000 0.989 179 E CA 1.226 57.598 56.400 -0.046 0.000 0.800 179 E CB -0.190 29.473 29.700 -0.062 0.000 0.746 179 E HN 0.693 nan 8.360 nan 0.000 0.452 180 I N 0.830 121.381 120.570 -0.032 0.000 2.179 180 I HA -0.305 3.829 4.170 -0.059 0.000 0.242 180 I C 2.362 178.502 176.117 0.037 0.000 1.088 180 I CA 1.012 62.321 61.300 0.014 0.000 1.357 180 I CB -0.164 37.903 38.000 0.110 0.000 1.051 180 I HN 0.161 nan 8.210 nan 0.000 0.409 181 L N 0.148 121.428 121.223 0.095 0.000 2.217 181 L HA -0.105 4.200 4.340 -0.059 0.000 0.211 181 L C 1.991 178.878 176.870 0.028 0.000 1.107 181 L CA 0.719 55.658 54.840 0.165 0.000 0.783 181 L CB -0.641 41.474 42.059 0.094 0.000 0.919 181 L HN 0.283 nan 8.230 nan 0.000 0.442 182 N N 0.629 119.299 118.700 -0.050 0.000 2.453 182 N HA -0.171 4.533 4.740 -0.059 0.000 0.183 182 N C 1.789 177.176 175.510 -0.205 0.000 1.041 182 N CA 0.827 53.822 53.050 -0.091 0.000 0.900 182 N CB -0.038 38.410 38.487 -0.064 0.000 0.961 182 N HN 0.582 nan 8.380 nan 0.000 0.443 183 Q N -0.966 118.603 119.800 -0.385 0.000 2.488 183 Q HA 0.010 4.315 4.340 -0.059 0.000 0.211 183 Q C -0.389 175.205 176.000 -0.676 0.000 0.967 183 Q CA 0.575 56.041 55.803 -0.561 0.000 0.926 183 Q CB -0.027 28.304 28.738 -0.678 0.000 0.992 183 Q HN 0.073 nan 8.270 nan 0.000 0.506 184 F N 1.541 121.346 119.950 -0.242 0.000 2.541 184 F HA 0.419 4.909 4.527 -0.060 0.000 0.331 184 F C -2.084 173.400 175.800 -0.526 0.000 1.057 184 F CA -3.281 54.410 58.000 -0.514 0.000 0.975 184 F CB 0.995 39.553 39.000 -0.737 0.000 1.246 184 F HN -0.154 nan 8.300 nan 0.000 0.484 185 P HA 0.179 nan 4.420 nan 0.000 0.218 185 P C -0.548 176.594 177.300 -0.262 0.000 1.793 185 P CA 0.330 63.242 63.100 -0.315 0.000 0.941 185 P CB -0.099 31.482 31.700 -0.199 0.000 1.919 186 L N 0.394 121.502 121.223 -0.191 0.000 2.417 186 L HA 0.149 4.454 4.340 -0.059 0.000 0.268 186 L C 1.863 178.751 176.870 0.030 0.000 1.158 186 L CA 0.043 54.897 54.840 0.023 0.000 0.819 186 L CB 0.558 42.644 42.059 0.045 0.000 1.112 186 L HN 0.020 nan 8.230 nan 0.000 0.458 187 T N 1.111 115.701 114.554 0.059 0.000 2.851 187 T HA -0.003 4.312 4.350 -0.059 0.000 0.262 187 T C -0.518 174.269 174.700 0.145 0.000 1.043 187 T CA 1.134 63.269 62.100 0.059 0.000 1.140 187 T CB -0.027 68.902 68.868 0.100 0.000 0.872 187 T HN 0.597 nan 8.240 nan 0.000 0.446 188 Y N -1.073 119.275 120.300 0.080 0.000 2.677 188 Y HA 0.652 5.167 4.550 -0.059 0.000 0.334 188 Y C -1.406 174.573 175.900 0.132 0.000 1.196 188 Y CA -2.283 55.902 58.100 0.141 0.000 1.059 188 Y CB 1.135 39.790 38.460 0.325 0.000 1.315 188 Y HN -0.098 nan 8.280 nan 0.000 0.455 189 V N 1.615 121.738 119.914 0.347 0.000 2.680 189 V HA 0.660 4.745 4.120 -0.059 0.000 0.309 189 V C -1.581 174.740 176.094 0.378 0.000 1.052 189 V CA -0.581 61.835 62.300 0.193 0.000 0.908 189 V CB 1.853 33.619 31.823 -0.095 0.000 1.001 189 V HN 0.962 nan 8.190 nan 0.000 0.431 190 N N 3.388 122.276 118.700 0.313 0.000 2.518 190 N HA 0.437 5.142 4.740 -0.059 0.000 0.254 190 N C -1.100 174.528 175.510 0.197 0.000 0.979 190 N CA -0.128 53.099 53.050 0.294 0.000 0.930 190 N CB 1.718 40.404 38.487 0.331 0.000 1.152 190 N HN 0.755 nan 8.380 nan 0.000 0.505 191 S N 2.436 118.263 115.700 0.210 0.000 2.577 191 S HA 0.503 4.937 4.470 -0.059 0.000 0.294 191 S C -0.571 174.162 174.600 0.223 0.000 1.161 191 S CA -0.602 57.748 58.200 0.250 0.000 1.143 191 S CB 0.183 63.616 63.200 0.389 0.000 0.991 191 S HN 0.445 nan 8.310 nan 0.000 0.475 192 V N 1.497 121.516 119.914 0.175 0.000 2.932 192 V HA 0.634 4.718 4.120 -0.059 0.000 0.307 192 V C -0.342 175.814 176.094 0.103 0.000 1.147 192 V CA -1.143 61.245 62.300 0.147 0.000 0.951 192 V CB 1.807 33.713 31.823 0.138 0.000 1.031 192 V HN 0.544 nan 8.190 nan 0.000 0.426 193 N N 1.530 120.273 118.700 0.072 0.000 2.294 193 N HA 0.284 4.988 4.740 -0.059 0.000 0.248 193 N C 0.508 176.061 175.510 0.070 0.000 1.300 193 N CA 0.177 53.259 53.050 0.054 0.000 0.925 193 N CB 1.279 39.776 38.487 0.016 0.000 1.188 193 N HN 0.940 nan 8.380 nan 0.000 0.512 194 S N 0.166 115.907 115.700 0.069 0.000 2.560 194 S HA 0.077 4.512 4.470 -0.059 0.000 0.276 194 S C 0.587 175.253 174.600 0.111 0.000 1.350 194 S CA -0.213 58.039 58.200 0.087 0.000 1.024 194 S CB 0.103 63.346 63.200 0.072 0.000 0.864 194 S HN 0.325 nan 8.310 nan 0.000 0.536 195 I N 2.348 122.999 120.570 0.135 0.000 2.505 195 I HA 0.097 4.232 4.170 -0.059 0.000 0.287 195 I C 1.321 177.518 176.117 0.133 0.000 1.104 195 I CA -0.171 61.237 61.300 0.180 0.000 1.387 195 I CB -0.093 38.018 38.000 0.186 0.000 1.404 195 I HN 0.650 nan 8.210 nan 0.000 0.528 196 G N 5.250 114.144 108.800 0.157 0.000 2.398 196 G HA2 -0.018 3.906 3.960 -0.059 0.000 0.246 196 G HA3 -0.018 3.906 3.960 -0.059 0.000 0.246 196 G C 0.501 175.475 174.900 0.123 0.000 1.289 196 G CA -0.230 44.948 45.100 0.131 0.000 0.869 196 G HN 0.877 nan 8.290 nan 0.000 0.543 197 N N 0.027 118.806 118.700 0.131 0.000 2.725 197 N HA -0.147 4.558 4.740 -0.059 0.000 0.251 197 N C 0.886 176.512 175.510 0.194 0.000 1.031 197 N CA 1.095 54.277 53.050 0.221 0.000 0.720 197 N CB -0.966 37.653 38.487 0.220 0.000 0.930 197 N HN 0.919 nan 8.380 nan 0.000 0.543 198 G N -0.385 108.445 108.800 0.050 0.000 2.557 198 G HA2 0.621 4.546 3.960 -0.059 0.000 0.292 198 G HA3 0.621 4.546 3.960 -0.059 0.000 0.292 198 G C -0.280 174.493 174.900 -0.212 0.000 1.237 198 G CA -0.388 44.665 45.100 -0.078 0.000 0.978 198 G HN 0.230 nan 8.290 nan 0.000 0.498 199 L N -0.923 120.141 121.223 -0.265 0.000 2.455 199 L HA 0.764 5.069 4.340 -0.059 0.000 0.264 199 L C -1.809 174.960 176.870 -0.168 0.000 0.968 199 L CA -0.899 53.721 54.840 -0.367 0.000 0.827 199 L CB 2.027 43.703 42.059 -0.638 0.000 1.317 199 L HN 0.468 nan 8.230 nan 0.000 0.407 200 F N 5.159 124.970 119.950 -0.232 0.000 2.551 200 F HA 0.783 5.274 4.527 -0.060 0.000 0.316 200 F C -1.115 174.609 175.800 -0.126 0.000 1.089 200 F CA -0.542 57.365 58.000 -0.156 0.000 0.915 200 F CB 1.539 40.467 39.000 -0.119 0.000 1.186 200 F HN 0.363 nan 8.300 nan 0.000 0.456 201 I N 4.389 124.450 120.570 -0.849 0.000 2.545 201 I HA 0.229 4.363 4.170 -0.059 0.000 0.292 201 I C -1.239 174.633 176.117 -0.409 0.000 1.040 201 I CA -0.844 60.208 61.300 -0.414 0.000 1.068 201 I CB 1.868 39.667 38.000 -0.335 0.000 1.251 201 I HN 0.457 nan 8.210 nan 0.000 0.424 202 D N 8.467 128.801 120.400 -0.110 0.000 2.380 202 D HA 0.200 4.805 4.640 -0.059 0.000 0.230 202 D C -1.755 174.507 176.300 -0.064 0.000 1.154 202 D CA -2.077 51.906 54.000 -0.029 0.000 0.859 202 D CB 1.731 42.556 40.800 0.042 0.000 1.045 202 D HN 0.207 nan 8.370 nan 0.000 0.495 203 P HA -0.103 nan 4.420 nan 0.000 0.222 203 P C 1.060 178.337 177.300 -0.038 0.000 1.153 203 P CA 0.631 63.689 63.100 -0.071 0.000 0.798 203 P CB 0.668 32.320 31.700 -0.080 0.000 0.796 204 E N 1.525 121.713 120.200 -0.020 0.000 2.031 204 E HA -0.130 4.184 4.350 -0.059 0.000 0.193 204 E C 1.989 178.584 176.600 -0.009 0.000 0.994 204 E CA 1.823 58.217 56.400 -0.009 0.000 0.800 204 E CB -1.213 28.487 29.700 0.001 0.000 0.752 204 E HN 0.129 nan 8.360 nan 0.000 0.447 205 A N 0.047 122.864 122.820 -0.006 0.000 2.208 205 A HA 0.046 4.330 4.320 -0.059 0.000 0.209 205 A C 0.232 177.809 177.584 -0.012 0.000 1.161 205 A CA 0.787 52.822 52.037 -0.004 0.000 0.782 205 A CB -0.411 18.591 19.000 0.004 0.000 0.816 205 A HN 0.390 nan 8.150 nan 0.000 0.477 206 E N -0.023 120.163 120.200 -0.024 0.000 2.389 206 E HA -0.182 4.133 4.350 -0.059 0.000 0.243 206 E C 0.015 176.597 176.600 -0.030 0.000 1.154 206 E CA 0.486 56.866 56.400 -0.033 0.000 0.723 206 E CB -2.112 27.573 29.700 -0.024 0.000 1.261 206 E HN 0.840 nan 8.360 nan 0.000 0.390 207 S N -2.008 113.674 115.700 -0.030 0.000 2.671 207 S HA 0.735 5.170 4.470 -0.059 0.000 0.277 207 S C 0.183 174.767 174.600 -0.026 0.000 1.165 207 S CA -0.591 57.596 58.200 -0.022 0.000 0.822 207 S CB 1.920 65.119 63.200 -0.003 0.000 1.150 207 S HN 0.529 nan 8.310 nan 0.000 0.479 208 V N -0.062 119.842 119.914 -0.017 0.000 3.385 208 V HA 0.678 4.763 4.120 -0.059 0.000 0.301 208 V C 1.234 177.345 176.094 0.028 0.000 1.082 208 V CA 0.279 62.572 62.300 -0.011 0.000 1.085 208 V CB 0.820 32.632 31.823 -0.018 0.000 1.152 208 V HN 1.628 nan 8.190 nan 0.000 0.465 209 V N -0.516 119.430 119.914 0.054 0.000 3.556 209 V HA 0.467 4.552 4.120 -0.059 0.000 0.287 209 V C 0.533 176.642 176.094 0.026 0.000 1.422 209 V CA 0.649 62.986 62.300 0.062 0.000 1.038 209 V CB -0.747 31.144 31.823 0.113 0.000 0.850 209 V HN 0.944 nan 8.190 nan 0.000 0.437 210 I N -2.607 117.977 120.570 0.023 0.000 2.740 210 I HA 0.630 4.765 4.170 -0.059 0.000 0.303 210 I C 1.001 177.140 176.117 0.036 0.000 1.044 210 I CA -0.835 60.478 61.300 0.022 0.000 1.064 210 I CB 2.289 40.297 38.000 0.014 0.000 1.249 210 I HN -0.043 nan 8.210 nan 0.000 0.433 211 K N 3.042 123.465 120.400 0.038 0.000 2.007 211 K HA 0.231 4.515 4.320 -0.059 0.000 0.206 211 K C -1.495 175.134 176.600 0.049 0.000 1.047 211 K CA 0.511 56.822 56.287 0.041 0.000 0.937 211 K CB -0.935 31.586 32.500 0.034 0.000 0.718 211 K HN 0.637 nan 8.250 nan 0.000 0.438 212 P HA -0.001 nan 4.420 nan 0.000 0.270 212 P C -1.130 176.216 177.300 0.077 0.000 1.223 212 P CA 0.485 63.617 63.100 0.053 0.000 0.785 212 P CB 0.542 32.271 31.700 0.049 0.000 0.923 213 K N 0.673 121.114 120.400 0.069 0.000 3.069 213 K HA -0.211 4.074 4.320 -0.059 0.000 0.267 213 K C -0.223 176.472 176.600 0.157 0.000 1.082 213 K CA 0.764 57.099 56.287 0.079 0.000 0.782 213 K CB -1.736 30.821 32.500 0.094 0.000 1.230 213 K HN 0.569 nan 8.250 nan 0.000 0.488 214 D N -1.533 118.948 120.400 0.136 0.000 2.811 214 D HA -0.237 4.368 4.640 -0.059 0.000 0.231 214 D C 0.904 177.360 176.300 0.259 0.000 1.157 214 D CA 2.019 56.133 54.000 0.189 0.000 0.716 214 D CB -1.313 39.607 40.800 0.200 0.000 1.077 214 D HN 0.881 nan 8.370 nan 0.000 0.428 215 G N -1.308 107.604 108.800 0.187 0.000 2.176 215 G HA2 -0.317 3.608 3.960 -0.059 0.000 0.232 215 G HA3 -0.317 3.608 3.960 -0.059 0.000 0.232 215 G C 0.171 175.089 174.900 0.030 0.000 0.986 215 G CA -0.000 45.146 45.100 0.078 0.000 0.643 215 G HN 0.326 nan 8.290 nan 0.000 0.522 216 F N 1.469 121.422 119.950 0.004 0.000 2.412 216 F HA 0.590 5.081 4.527 -0.060 0.000 0.348 216 F C 1.115 176.916 175.800 0.003 0.000 1.102 216 F CA 0.674 58.675 58.000 0.001 0.000 1.196 216 F CB 1.634 40.633 39.000 -0.001 0.000 1.144 216 F HN 0.347 nan 8.300 nan 0.000 0.541 217 G N 0.888 109.757 108.800 0.115 0.000 2.649 217 G HA2 0.512 4.436 3.960 -0.059 0.000 0.290 217 G HA3 0.512 4.436 3.960 -0.059 0.000 0.290 217 G C -0.819 174.113 174.900 0.053 0.000 1.426 217 G CA -0.633 44.514 45.100 0.078 0.000 0.794 217 G HN 0.839 nan 8.290 nan 0.000 0.483 218 G N -0.474 108.356 108.800 0.051 0.000 2.398 218 G HA2 0.451 4.375 3.960 -0.059 0.000 0.246 218 G HA3 0.451 4.375 3.960 -0.059 0.000 0.246 218 G C -0.058 174.855 174.900 0.021 0.000 1.289 218 G CA -0.241 44.887 45.100 0.047 0.000 0.869 218 G HN 0.442 nan 8.290 nan 0.000 0.543 219 I N 1.828 122.409 120.570 0.019 0.000 2.353 219 I HA 0.522 4.656 4.170 -0.059 0.000 0.293 219 I C 0.884 177.048 176.117 0.077 0.000 0.992 219 I CA -0.267 61.033 61.300 0.000 0.000 1.268 219 I CB 0.829 38.775 38.000 -0.090 0.000 1.387 219 I HN 0.557 nan 8.210 nan 0.000 0.478 220 G N 2.485 111.352 108.800 0.112 0.000 2.818 220 G HA2 0.751 4.676 3.960 -0.059 0.000 0.286 220 G HA3 0.751 4.676 3.960 -0.059 0.000 0.286 220 G C -0.199 174.808 174.900 0.179 0.000 1.364 220 G CA -0.229 44.954 45.100 0.138 0.000 0.938 220 G HN 1.017 nan 8.290 nan 0.000 0.490 221 G N -1.062 107.823 108.800 0.142 0.000 2.508 221 G HA2 0.284 4.208 3.960 -0.059 0.000 0.220 221 G HA3 0.284 4.208 3.960 -0.059 0.000 0.220 221 G C 1.307 176.271 174.900 0.106 0.000 1.287 221 G CA 0.973 46.136 45.100 0.105 0.000 0.916 221 G HN 1.913 nan 8.290 nan 0.000 0.574 222 A N -1.499 121.333 122.820 0.019 0.000 1.969 222 A HA 0.200 4.484 4.320 -0.059 0.000 0.218 222 A C 2.065 179.681 177.584 0.053 0.000 1.169 222 A CA 2.470 54.506 52.037 -0.001 0.000 0.635 222 A CB -0.577 18.368 19.000 -0.091 0.000 0.810 222 A HN 1.021 nan 8.150 nan 0.000 0.445 223 Y N 0.421 120.751 120.300 0.050 0.000 2.181 223 Y HA -0.223 4.292 4.550 -0.059 0.000 0.284 223 Y C 2.026 177.976 175.900 0.084 0.000 1.179 223 Y CA 1.701 59.838 58.100 0.062 0.000 1.179 223 Y CB -0.454 38.041 38.460 0.058 0.000 0.973 223 Y HN 0.562 nan 8.280 nan 0.000 0.519 224 I N -2.868 117.858 120.570 0.260 0.000 3.976 224 I HA 0.197 4.331 4.170 -0.059 0.000 0.337 224 I C 1.805 178.030 176.117 0.180 0.000 1.359 224 I CA 0.201 61.631 61.300 0.217 0.000 1.098 224 I CB -0.059 38.063 38.000 0.203 0.000 1.027 224 I HN -0.085 nan 8.210 nan 0.000 0.394 225 K N 1.977 122.470 120.400 0.156 0.000 2.148 225 K HA 0.000 4.285 4.320 -0.059 0.000 0.204 225 K C -0.680 175.971 176.600 0.084 0.000 1.050 225 K CA 1.352 57.717 56.287 0.130 0.000 0.942 225 K CB -0.551 32.018 32.500 0.116 0.000 0.724 225 K HN 0.304 nan 8.250 nan 0.000 0.446 226 P HA -0.039 nan 4.420 nan 0.000 0.217 226 P C 0.863 178.215 177.300 0.086 0.000 1.151 226 P CA 1.258 64.404 63.100 0.076 0.000 0.828 226 P CB 0.117 31.875 31.700 0.096 0.000 0.788 227 T N -0.784 113.852 114.554 0.136 0.000 2.812 227 T HA -0.061 4.253 4.350 -0.059 0.000 0.264 227 T C 1.849 176.609 174.700 0.101 0.000 1.042 227 T CA 1.531 63.716 62.100 0.141 0.000 1.140 227 T CB -0.779 68.224 68.868 0.225 0.000 0.870 227 T HN -0.000 nan 8.240 nan 0.000 0.445 228 A N 1.270 124.161 122.820 0.119 0.000 1.898 228 A HA 0.069 4.354 4.320 -0.059 0.000 0.216 228 A C 2.263 179.873 177.584 0.044 0.000 1.181 228 A CA 1.059 53.185 52.037 0.149 0.000 0.620 228 A CB -0.821 18.324 19.000 0.243 0.000 0.819 228 A HN 0.459 nan 8.150 nan 0.000 0.442 229 L N -0.591 120.570 121.223 -0.103 0.000 2.079 229 L HA -0.222 4.082 4.340 -0.059 0.000 0.210 229 L C 3.069 179.874 176.870 -0.109 0.000 1.081 229 L CA 1.122 55.821 54.840 -0.235 0.000 0.752 229 L CB -0.599 41.315 42.059 -0.241 0.000 0.896 229 L HN 0.434 nan 8.230 nan 0.000 0.433 230 A N -0.007 122.785 122.820 -0.047 0.000 1.902 230 A HA -0.212 4.073 4.320 -0.059 0.000 0.217 230 A C 2.132 179.640 177.584 -0.127 0.000 1.181 230 A CA 1.834 53.831 52.037 -0.068 0.000 0.623 230 A CB -0.622 18.382 19.000 0.006 0.000 0.818 230 A HN 0.472 nan 8.150 nan 0.000 0.443 231 N N -0.071 118.654 118.700 0.042 0.000 2.188 231 N HA -0.107 4.598 4.740 -0.059 0.000 0.184 231 N C 1.761 177.381 175.510 0.184 0.000 1.018 231 N CA 1.519 54.674 53.050 0.175 0.000 0.858 231 N CB -0.141 38.589 38.487 0.404 0.000 0.989 231 N HN 0.289 nan 8.380 nan 0.000 0.426 232 V N 1.577 121.585 119.914 0.157 0.000 2.270 232 V HA -0.209 3.876 4.120 -0.059 0.000 0.245 232 V C 2.507 178.661 176.094 0.100 0.000 1.043 232 V CA 1.489 63.899 62.300 0.183 0.000 1.014 232 V CB -0.421 31.480 31.823 0.129 0.000 0.645 232 V HN 0.192 nan 8.190 nan 0.000 0.447 233 R N 1.021 121.506 120.500 -0.026 0.000 2.091 233 R HA -0.127 4.178 4.340 -0.059 0.000 0.238 233 R C 2.104 178.353 176.300 -0.085 0.000 1.136 233 R CA 2.054 58.129 56.100 -0.041 0.000 0.959 233 R CB -0.961 29.282 30.300 -0.094 0.000 0.856 233 R HN 0.461 nan 8.270 nan 0.000 0.437 234 A N -0.941 121.676 122.820 -0.339 0.000 1.930 234 A HA -0.041 4.244 4.320 -0.059 0.000 0.217 234 A C 1.939 179.253 177.584 -0.450 0.000 1.175 234 A CA 1.154 52.815 52.037 -0.628 0.000 0.627 234 A CB -0.591 17.436 19.000 -1.622 0.000 0.815 234 A HN 0.367 nan 8.150 nan 0.000 0.443 235 F N -2.168 117.697 119.950 -0.140 0.000 2.367 235 F HA 0.005 4.491 4.527 -0.069 0.000 0.298 235 F C 2.036 177.885 175.800 0.081 0.000 1.094 235 F CA 0.703 58.728 58.000 0.042 0.000 1.409 235 F CB -0.654 38.442 39.000 0.160 0.000 1.064 235 F HN 0.434 nan 8.300 nan 0.000 0.528 236 Y N 1.172 121.550 120.300 0.130 0.000 2.242 236 Y HA -0.201 4.314 4.550 -0.059 0.000 0.291 236 Y C 2.620 178.535 175.900 0.026 0.000 1.137 236 Y CA 1.899 60.044 58.100 0.074 0.000 1.181 236 Y CB -0.799 37.671 38.460 0.016 0.000 0.989 236 Y HN 0.086 nan 8.280 nan 0.000 0.527 237 T N -2.566 111.970 114.554 -0.031 0.000 3.148 237 T HA 0.093 4.407 4.350 -0.059 0.000 0.253 237 T C 1.573 176.210 174.700 -0.105 0.000 1.134 237 T CA 0.602 62.618 62.100 -0.140 0.000 1.051 237 T CB -0.110 68.709 68.868 -0.083 0.000 0.959 237 T HN 0.354 nan 8.240 nan 0.000 0.525 238 R N -0.415 120.063 120.500 -0.038 0.000 2.287 238 R HA 0.443 4.748 4.340 -0.059 0.000 0.197 238 R C 0.324 176.647 176.300 0.038 0.000 0.900 238 R CA -0.185 55.916 56.100 0.002 0.000 1.052 238 R CB 0.238 30.562 30.300 0.040 0.000 1.117 238 R HN 0.319 nan 8.270 nan 0.000 0.568 239 L N 3.184 124.454 121.223 0.079 0.000 2.417 239 L HA 0.141 4.446 4.340 -0.059 0.000 0.268 239 L C 0.399 177.269 176.870 0.000 0.000 1.158 239 L CA -0.432 54.455 54.840 0.077 0.000 0.819 239 L CB 0.659 42.791 42.059 0.121 0.000 1.112 239 L HN 0.119 nan 8.230 nan 0.000 0.458 240 K N 2.955 123.351 120.400 -0.006 0.000 2.469 240 K HA 0.056 4.341 4.320 -0.059 0.000 0.274 240 K C -2.013 174.579 176.600 -0.014 0.000 0.983 240 K CA -0.983 55.288 56.287 -0.026 0.000 0.974 240 K CB 0.359 32.838 32.500 -0.035 0.000 0.913 240 K HN 0.281 nan 8.250 nan 0.000 0.493 241 P HA -0.092 nan 4.420 nan 0.000 0.229 241 P C 0.306 177.613 177.300 0.011 0.000 1.160 241 P CA 0.967 64.064 63.100 -0.005 0.000 0.777 241 P CB 0.214 31.904 31.700 -0.017 0.000 0.814 242 E N 0.198 120.394 120.200 -0.006 0.000 2.160 242 E HA -0.073 4.242 4.350 -0.059 0.000 0.195 242 E C 0.877 177.478 176.600 0.002 0.000 0.991 242 E CA 0.741 57.133 56.400 -0.013 0.000 0.810 242 E CB -0.614 29.068 29.700 -0.030 0.000 0.742 242 E HN 0.369 nan 8.360 nan 0.000 0.466 243 I N 1.859 122.445 120.570 0.028 0.000 2.297 243 I HA 0.098 4.233 4.170 -0.059 0.000 0.291 243 I C 0.314 176.509 176.117 0.130 0.000 1.033 243 I CA -0.398 60.941 61.300 0.065 0.000 1.253 243 I CB 0.855 38.889 38.000 0.056 0.000 1.396 243 I HN -0.011 nan 8.210 nan 0.000 0.476 244 Q N 5.485 125.381 119.800 0.160 0.000 2.222 244 Q HA 0.646 4.950 4.340 -0.059 0.000 0.211 244 Q C -0.692 175.541 176.000 0.389 0.000 1.013 244 Q CA -0.643 55.317 55.803 0.261 0.000 0.993 244 Q CB 1.991 30.873 28.738 0.239 0.000 1.151 244 Q HN 0.530 nan 8.270 nan 0.000 0.544 245 I N 0.867 121.680 120.570 0.405 0.000 2.545 245 I HA 0.386 4.521 4.170 -0.059 0.000 0.292 245 I C -0.853 175.386 176.117 0.204 0.000 1.040 245 I CA -0.600 60.894 61.300 0.324 0.000 1.068 245 I CB 1.734 39.902 38.000 0.280 0.000 1.251 245 I HN 0.373 nan 8.210 nan 0.000 0.424 246 I N 4.416 125.063 120.570 0.129 0.000 2.354 246 I HA 0.398 4.533 4.170 -0.059 0.000 0.292 246 I C 0.564 176.684 176.117 0.005 0.000 0.989 246 I CA -0.423 60.819 61.300 -0.097 0.000 1.188 246 I CB 1.713 39.579 38.000 -0.223 0.000 1.342 246 I HN 0.627 nan 8.210 nan 0.000 0.457 247 G N 3.817 112.587 108.800 -0.049 0.000 2.356 247 G HA2 0.595 4.520 3.960 -0.059 0.000 0.298 247 G HA3 0.595 4.520 3.960 -0.059 0.000 0.298 247 G C -0.596 174.181 174.900 -0.205 0.000 1.145 247 G CA -0.097 45.012 45.100 0.015 0.000 0.850 247 G HN 0.530 nan 8.290 nan 0.000 0.487 248 T N -0.012 114.508 114.554 -0.055 0.000 2.991 248 T HA 0.718 5.032 4.350 -0.059 0.000 0.303 248 T C -0.122 174.623 174.700 0.074 0.000 1.015 248 T CA 0.145 62.203 62.100 -0.071 0.000 1.007 248 T CB 1.753 70.629 68.868 0.013 0.000 1.034 248 T HN 1.593 nan 8.240 nan 0.000 0.446 249 G N 0.651 109.491 108.800 0.067 0.000 2.163 249 G HA2 0.463 4.387 3.960 -0.059 0.000 0.191 249 G HA3 0.463 4.387 3.960 -0.059 0.000 0.191 249 G C 0.502 175.540 174.900 0.231 0.000 1.517 249 G CA 0.072 45.280 45.100 0.179 0.000 1.024 249 G HN 1.427 nan 8.290 nan 0.000 0.664 250 G N 0.317 109.210 108.800 0.154 0.000 2.160 250 G HA2 -0.213 3.712 3.960 -0.059 0.000 0.251 250 G HA3 -0.213 3.712 3.960 -0.059 0.000 0.251 250 G C 0.456 175.437 174.900 0.134 0.000 1.008 250 G CA 0.544 45.730 45.100 0.142 0.000 0.724 250 G HN 1.403 nan 8.290 nan 0.000 0.514 251 I N 0.254 120.885 120.570 0.101 0.000 2.337 251 I HA 0.374 4.509 4.170 -0.059 0.000 0.291 251 I C 1.138 177.278 176.117 0.039 0.000 1.046 251 I CA 0.185 61.539 61.300 0.090 0.000 1.324 251 I CB 1.396 39.428 38.000 0.054 0.000 1.409 251 I HN 0.347 nan 8.210 nan 0.000 0.494 252 E N 3.660 123.879 120.200 0.033 0.000 2.489 252 E HA 0.043 4.358 4.350 -0.059 0.000 0.208 252 E C 0.253 176.835 176.600 -0.030 0.000 0.814 252 E CA 0.142 56.530 56.400 -0.021 0.000 1.348 252 E CB 0.787 30.478 29.700 -0.014 0.000 1.334 252 E HN 0.687 nan 8.360 nan 0.000 0.672 253 T N -3.118 111.446 114.554 0.018 0.000 2.942 253 T HA 0.524 4.839 4.350 -0.059 0.000 0.289 253 T C 1.258 176.004 174.700 0.077 0.000 1.044 253 T CA -0.246 61.865 62.100 0.018 0.000 1.023 253 T CB 1.443 70.323 68.868 0.020 0.000 1.123 253 T HN 0.026 nan 8.240 nan 0.000 0.512 254 G N -0.125 108.715 108.800 0.067 0.000 2.469 254 G HA2 -0.275 3.649 3.960 -0.059 0.000 0.219 254 G HA3 -0.275 3.649 3.960 -0.059 0.000 0.219 254 G C 1.270 176.278 174.900 0.180 0.000 1.150 254 G CA 1.180 46.362 45.100 0.137 0.000 0.763 254 G HN 0.865 nan 8.290 nan 0.000 0.561 255 Q N 0.173 120.038 119.800 0.109 0.000 2.124 255 Q HA -0.146 4.158 4.340 -0.059 0.000 0.202 255 Q C 1.951 178.078 176.000 0.213 0.000 0.977 255 Q CA 1.693 57.578 55.803 0.136 0.000 0.850 255 Q CB -0.191 28.580 28.738 0.054 0.000 0.901 255 Q HN 0.403 nan 8.270 nan 0.000 0.429 256 D N 0.334 120.844 120.400 0.183 0.000 2.117 256 D HA -0.133 4.471 4.640 -0.059 0.000 0.197 256 D C 1.736 178.218 176.300 0.302 0.000 0.987 256 D CA 1.386 55.517 54.000 0.217 0.000 0.829 256 D CB -0.243 40.670 40.800 0.188 0.000 0.961 256 D HN 0.389 nan 8.370 nan 0.000 0.460 257 A N 0.683 123.688 122.820 0.309 0.000 1.873 257 A HA -0.164 4.121 4.320 -0.059 0.000 0.215 257 A C 2.115 179.892 177.584 0.321 0.000 1.186 257 A CA 0.969 53.204 52.037 0.329 0.000 0.616 257 A CB -1.083 18.207 19.000 0.483 0.000 0.823 257 A HN 0.201 nan 8.150 nan 0.000 0.442 258 F N 1.239 121.300 119.950 0.185 0.000 2.063 258 F HA -0.265 4.228 4.527 -0.057 0.000 0.298 258 F C 2.216 178.099 175.800 0.139 0.000 1.109 258 F CA 2.454 60.538 58.000 0.140 0.000 1.212 258 F CB -0.441 38.557 39.000 -0.003 0.000 0.973 258 F HN 0.415 nan 8.300 nan 0.000 0.480 259 E N -1.224 119.073 120.200 0.163 0.000 2.085 259 E HA -0.267 4.047 4.350 -0.059 0.000 0.194 259 E C 2.235 178.804 176.600 -0.053 0.000 0.994 259 E CA 1.463 57.869 56.400 0.010 0.000 0.801 259 E CB -0.512 29.219 29.700 0.051 0.000 0.743 259 E HN 0.557 nan 8.360 nan 0.000 0.453 260 H N 0.348 119.411 119.070 -0.012 0.000 2.387 260 H HA -0.076 4.444 4.556 -0.060 0.000 0.299 260 H C 2.298 177.557 175.328 -0.115 0.000 1.090 260 H CA 1.134 57.157 56.048 -0.042 0.000 1.332 260 H CB 0.036 29.796 29.762 -0.004 0.000 1.386 260 H HN 0.154 nan 8.280 nan 0.000 0.516 261 L N -0.135 121.110 121.223 0.036 0.000 2.072 261 L HA -0.167 4.137 4.340 -0.059 0.000 0.205 261 L C 2.584 179.311 176.870 -0.238 0.000 1.079 261 L CA 0.264 55.070 54.840 -0.057 0.000 0.752 261 L CB -0.307 41.801 42.059 0.082 0.000 0.906 261 L HN 0.137 nan 8.230 nan 0.000 0.436 262 L N -0.294 120.797 121.223 -0.220 0.000 2.081 262 L HA -0.283 4.021 4.340 -0.059 0.000 0.212 262 L C 2.460 179.138 176.870 -0.319 0.000 1.080 262 L CA 1.736 56.411 54.840 -0.276 0.000 0.754 262 L CB -0.620 41.227 42.059 -0.353 0.000 0.893 262 L HN 0.328 nan 8.230 nan 0.000 0.433 263 C N -0.785 118.336 119.300 -0.297 0.000 2.448 263 C HA 0.309 4.733 4.460 -0.059 0.000 0.280 263 C C 1.968 176.628 174.990 -0.551 0.000 1.398 263 C CA 0.652 59.494 59.018 -0.294 0.000 1.774 263 C CB -1.105 26.514 27.740 -0.202 0.000 1.888 263 C HN 0.852 nan 8.230 nan 0.000 0.519 264 G N -1.044 107.286 108.800 -0.783 0.000 2.425 264 G HA2 0.137 4.062 3.960 -0.059 0.000 0.177 264 G HA3 0.137 4.062 3.960 -0.059 0.000 0.177 264 G C 0.114 174.703 174.900 -0.518 0.000 0.999 264 G CA 0.044 44.304 45.100 -1.400 0.000 0.723 264 G HN 0.742 nan 8.290 nan 0.000 0.491 265 A N 0.343 123.047 122.820 -0.193 0.000 2.445 265 A HA 0.668 4.952 4.320 -0.059 0.000 0.242 265 A C 1.361 179.003 177.584 0.097 0.000 1.075 265 A CA 1.558 53.606 52.037 0.018 0.000 0.777 265 A CB 0.500 19.527 19.000 0.046 0.000 1.013 265 A HN 0.483 nan 8.150 nan 0.000 0.493 266 T N 1.702 116.304 114.554 0.081 0.000 3.004 266 T HA 0.165 4.480 4.350 -0.059 0.000 0.243 266 T C 0.785 175.325 174.700 -0.267 0.000 1.020 266 T CA 0.519 62.597 62.100 -0.037 0.000 1.145 266 T CB -0.084 68.854 68.868 0.116 0.000 0.876 266 T HN 0.572 nan 8.240 nan 0.000 0.449 267 M N 1.260 120.573 119.600 -0.478 0.000 2.528 267 M HA 0.555 4.999 4.480 -0.059 0.000 0.318 267 M C -0.843 175.182 176.300 -0.458 0.000 1.195 267 M CA -0.784 54.130 55.300 -0.643 0.000 1.000 267 M CB 1.323 33.282 32.600 -1.069 0.000 1.615 267 M HN 0.073 nan 8.290 nan 0.000 0.469 268 L N 1.030 121.990 121.223 -0.439 0.000 2.381 268 L HA 0.525 4.830 4.340 -0.059 0.000 0.268 268 L C -0.449 176.313 176.870 -0.181 0.000 0.997 268 L CA -0.667 53.986 54.840 -0.310 0.000 0.818 268 L CB 2.268 44.134 42.059 -0.322 0.000 1.310 268 L HN 0.610 nan 8.230 nan 0.000 0.416 269 Q N 2.745 122.459 119.800 -0.144 0.000 2.377 269 Q HA 0.671 4.975 4.340 -0.059 0.000 0.271 269 Q C -1.289 174.720 176.000 0.016 0.000 1.077 269 Q CA -0.724 55.050 55.803 -0.047 0.000 0.820 269 Q CB 3.441 32.130 28.738 -0.082 0.000 1.347 269 Q HN 0.484 nan 8.270 nan 0.000 0.444 270 I N 1.052 121.669 120.570 0.078 0.000 2.410 270 I HA 0.370 4.504 4.170 -0.059 0.000 0.286 270 I C 0.460 176.600 176.117 0.038 0.000 1.009 270 I CA -0.364 60.957 61.300 0.035 0.000 1.111 270 I CB 1.691 39.665 38.000 -0.043 0.000 1.262 270 I HN 0.835 nan 8.210 nan 0.000 0.443 271 G N 2.959 111.785 108.800 0.044 0.000 2.543 271 G HA2 0.009 3.933 3.960 -0.059 0.000 0.221 271 G HA3 0.009 3.933 3.960 -0.059 0.000 0.221 271 G C 1.071 176.024 174.900 0.089 0.000 1.902 271 G CA 0.532 45.676 45.100 0.072 0.000 0.838 271 G HN 0.449 nan 8.290 nan 0.000 0.650 272 T N 2.192 116.804 114.554 0.097 0.000 2.620 272 T HA -0.216 4.098 4.350 -0.059 0.000 0.267 272 T C 2.672 177.428 174.700 0.093 0.000 1.044 272 T CA 2.388 64.557 62.100 0.115 0.000 1.161 272 T CB -0.638 68.289 68.868 0.098 0.000 0.862 272 T HN 0.437 nan 8.240 nan 0.000 0.438 273 A N 0.852 123.691 122.820 0.032 0.000 1.972 273 A HA -0.014 4.271 4.320 -0.059 0.000 0.219 273 A C 2.246 179.799 177.584 -0.051 0.000 1.169 273 A CA 1.445 53.472 52.037 -0.016 0.000 0.635 273 A CB -0.657 18.307 19.000 -0.060 0.000 0.810 273 A HN 0.438 nan 8.150 nan 0.000 0.446 274 L N -1.361 119.823 121.223 -0.065 0.000 2.179 274 L HA -0.073 4.231 4.340 -0.059 0.000 0.208 274 L C 2.227 179.095 176.870 -0.004 0.000 1.096 274 L CA 2.234 57.002 54.840 -0.120 0.000 0.779 274 L CB -0.818 41.165 42.059 -0.127 0.000 0.922 274 L HN 0.569 nan 8.230 nan 0.000 0.443 275 H N 0.563 119.607 119.070 -0.045 0.000 2.321 275 H HA -0.156 4.364 4.556 -0.059 0.000 0.300 275 H C 2.006 177.313 175.328 -0.036 0.000 1.087 275 H CA 2.143 58.153 56.048 -0.063 0.000 1.319 275 H CB 0.308 29.984 29.762 -0.144 0.000 1.379 275 H HN 0.388 nan 8.280 nan 0.000 0.501 276 K N -0.007 120.498 120.400 0.174 0.000 2.057 276 K HA -0.131 4.154 4.320 -0.059 0.000 0.206 276 K C 2.153 178.769 176.600 0.027 0.000 1.050 276 K CA 1.515 57.867 56.287 0.107 0.000 0.935 276 K CB 0.103 32.647 32.500 0.073 0.000 0.715 276 K HN 0.378 nan 8.250 nan 0.000 0.439 277 E N -0.296 119.891 120.200 -0.022 0.000 2.413 277 E HA 0.061 4.376 4.350 -0.059 0.000 0.203 277 E C 0.305 176.861 176.600 -0.073 0.000 0.957 277 E CA 0.388 56.753 56.400 -0.058 0.000 0.950 277 E CB 0.601 30.241 29.700 -0.100 0.000 0.957 277 E HN 0.294 nan 8.360 nan 0.000 0.497 278 G N 0.907 109.660 108.800 -0.078 0.000 2.828 278 G HA2 -0.210 3.715 3.960 -0.059 0.000 0.463 278 G HA3 -0.210 3.715 3.960 -0.059 0.000 0.463 278 G C -2.134 172.647 174.900 -0.198 0.000 1.394 278 G CA -0.310 44.734 45.100 -0.093 0.000 0.862 278 G HN 0.100 nan 8.290 nan 0.000 0.540 279 P HA 0.140 nan 4.420 nan 0.000 0.230 279 P C 1.918 179.190 177.300 -0.047 0.000 1.158 279 P CA 1.906 64.927 63.100 -0.131 0.000 0.769 279 P CB -0.016 31.604 31.700 -0.133 0.000 0.807 280 A N -0.313 122.457 122.820 -0.083 0.000 2.125 280 A HA -0.170 4.114 4.320 -0.059 0.000 0.219 280 A C 2.050 179.551 177.584 -0.138 0.000 1.156 280 A CA 0.810 52.806 52.037 -0.068 0.000 0.671 280 A CB -1.625 17.340 19.000 -0.059 0.000 0.794 280 A HN 0.227 nan 8.150 nan 0.000 0.459 281 I N -1.510 118.898 120.570 -0.270 0.000 2.264 281 I HA -0.280 3.854 4.170 -0.059 0.000 0.248 281 I C 2.029 177.889 176.117 -0.429 0.000 1.111 281 I CA 1.650 62.715 61.300 -0.391 0.000 1.382 281 I CB -0.142 37.541 38.000 -0.530 0.000 1.060 281 I HN 0.353 nan 8.210 nan 0.000 0.418 282 F N 1.108 120.944 119.950 -0.190 0.000 2.126 282 F HA -0.259 4.232 4.527 -0.060 0.000 0.299 282 F C 2.243 177.923 175.800 -0.201 0.000 1.096 282 F CA 1.979 59.839 58.000 -0.233 0.000 1.255 282 F CB -1.063 37.857 39.000 -0.133 0.000 0.997 282 F HN 0.196 nan 8.300 nan 0.000 0.479 283 D N -0.118 120.303 120.400 0.036 0.000 2.117 283 D HA -0.188 4.417 4.640 -0.059 0.000 0.197 283 D C 2.410 178.682 176.300 -0.047 0.000 0.987 283 D CA 1.252 55.254 54.000 0.005 0.000 0.829 283 D CB -0.107 40.698 40.800 0.008 0.000 0.961 283 D HN 0.097 nan 8.370 nan 0.000 0.460 284 R N 0.000 120.445 120.500 -0.091 0.000 2.070 284 R HA -0.076 4.228 4.340 -0.059 0.000 0.233 284 R C 2.513 178.739 176.300 -0.124 0.000 1.137 284 R CA 1.295 57.336 56.100 -0.098 0.000 0.945 284 R CB -0.493 29.737 30.300 -0.117 0.000 0.845 284 R HN 0.319 nan 8.270 nan 0.000 0.430 285 I N 0.406 120.839 120.570 -0.228 0.000 2.500 285 I HA -0.170 3.964 4.170 -0.059 0.000 0.252 285 I C 1.882 177.868 176.117 -0.219 0.000 1.142 285 I CA 0.816 61.946 61.300 -0.283 0.000 1.451 285 I CB 0.091 37.778 38.000 -0.521 0.000 1.093 285 I HN 0.292 nan 8.210 nan 0.000 0.430 286 I N 1.007 121.454 120.570 -0.205 0.000 2.163 286 I HA -0.356 3.778 4.170 -0.059 0.000 0.243 286 I C 2.398 178.572 176.117 0.096 0.000 1.085 286 I CA 1.610 62.955 61.300 0.074 0.000 1.347 286 I CB -0.315 37.750 38.000 0.107 0.000 1.044 286 I HN 0.138 nan 8.210 nan 0.000 0.408 287 K N 0.430 120.850 120.400 0.032 0.000 2.057 287 K HA -0.200 4.084 4.320 -0.059 0.000 0.207 287 K C 1.991 178.609 176.600 0.030 0.000 1.049 287 K CA 1.474 57.781 56.287 0.033 0.000 0.931 287 K CB -0.158 32.347 32.500 0.008 0.000 0.714 287 K HN 0.382 nan 8.250 nan 0.000 0.440 288 E N 0.767 120.974 120.200 0.012 0.000 2.058 288 E HA -0.220 4.094 4.350 -0.059 0.000 0.194 288 E C 2.016 178.645 176.600 0.049 0.000 0.997 288 E CA 1.043 57.451 56.400 0.012 0.000 0.801 288 E CB -0.132 29.567 29.700 -0.003 0.000 0.746 288 E HN 0.098 nan 8.360 nan 0.000 0.450 289 L N 1.800 123.099 121.223 0.126 0.000 2.017 289 L HA -0.202 4.103 4.340 -0.059 0.000 0.208 289 L C 1.910 178.870 176.870 0.151 0.000 1.073 289 L CA 1.846 56.802 54.840 0.194 0.000 0.745 289 L CB -0.328 41.954 42.059 0.371 0.000 0.894 289 L HN 0.061 nan 8.230 nan 0.000 0.432 290 E N -0.803 119.486 120.200 0.148 0.000 2.130 290 E HA -0.306 4.009 4.350 -0.059 0.000 0.196 290 E C 2.005 178.640 176.600 0.058 0.000 0.998 290 E CA 1.330 57.802 56.400 0.119 0.000 0.806 290 E CB -0.084 29.681 29.700 0.108 0.000 0.738 290 E HN 0.539 nan 8.360 nan 0.000 0.459 291 E N 1.176 121.389 120.200 0.022 0.000 2.072 291 E HA -0.130 4.184 4.350 -0.059 0.000 0.190 291 E C 1.838 178.394 176.600 -0.072 0.000 0.982 291 E CA 0.860 57.248 56.400 -0.020 0.000 0.803 291 E CB -0.183 29.502 29.700 -0.026 0.000 0.755 291 E HN 0.238 nan 8.360 nan 0.000 0.453 292 I N 0.050 120.554 120.570 -0.109 0.000 2.127 292 I HA -0.331 3.804 4.170 -0.059 0.000 0.241 292 I C 2.532 178.499 176.117 -0.250 0.000 1.075 292 I CA 1.489 62.639 61.300 -0.250 0.000 1.334 292 I CB -0.289 37.489 38.000 -0.370 0.000 1.040 292 I HN 0.225 nan 8.210 nan 0.000 0.405 293 M N 0.103 119.648 119.600 -0.092 0.000 2.080 293 M HA -0.237 4.207 4.480 -0.059 0.000 0.260 293 M C 2.070 178.363 176.300 -0.012 0.000 1.068 293 M CA 1.783 57.114 55.300 0.051 0.000 1.109 293 M CB -0.635 32.125 32.600 0.266 0.000 1.342 293 M HN 0.258 nan 8.290 nan 0.000 0.405 294 N N 0.057 118.753 118.700 -0.007 0.000 2.104 294 N HA -0.172 4.533 4.740 -0.059 0.000 0.190 294 N C 1.711 177.169 175.510 -0.086 0.000 1.024 294 N CA 1.221 54.258 53.050 -0.022 0.000 0.853 294 N CB -0.405 38.078 38.487 -0.008 0.000 1.008 294 N HN 0.425 nan 8.380 nan 0.000 0.424 295 Q N 0.704 120.427 119.800 -0.128 0.000 2.167 295 Q HA -0.018 4.287 4.340 -0.059 0.000 0.202 295 Q C 1.273 177.142 176.000 -0.218 0.000 0.970 295 Q CA 0.987 56.699 55.803 -0.152 0.000 0.855 295 Q CB -0.053 28.590 28.738 -0.159 0.000 0.911 295 Q HN 0.432 nan 8.270 nan 0.000 0.438 296 K N -0.825 119.369 120.400 -0.344 0.000 2.444 296 K HA 0.109 4.393 4.320 -0.059 0.000 0.193 296 K C 0.775 177.052 176.600 -0.537 0.000 1.024 296 K CA 0.461 56.416 56.287 -0.554 0.000 1.077 296 K CB 0.442 32.358 32.500 -0.974 0.000 0.833 296 K HN 0.297 nan 8.250 nan 0.000 0.517 297 G N 1.188 109.827 108.800 -0.268 0.000 2.160 297 G HA2 -0.256 3.669 3.960 -0.059 0.000 0.251 297 G HA3 -0.256 3.669 3.960 -0.059 0.000 0.251 297 G C -0.567 174.379 174.900 0.077 0.000 1.008 297 G CA -0.121 44.925 45.100 -0.090 0.000 0.724 297 G HN 0.161 nan 8.290 nan 0.000 0.514 298 Y N 0.053 120.410 120.300 0.094 0.000 2.313 298 Y HA 0.513 5.028 4.550 -0.059 0.000 0.332 298 Y C 1.427 177.416 175.900 0.148 0.000 1.071 298 Y CA -1.030 57.169 58.100 0.165 0.000 1.169 298 Y CB 1.322 39.952 38.460 0.283 0.000 1.192 298 Y HN 0.265 nan 8.280 nan 0.000 0.487 299 Q N 1.274 121.251 119.800 0.295 0.000 2.246 299 Q HA 0.175 4.480 4.340 -0.059 0.000 0.222 299 Q C -0.171 175.927 176.000 0.163 0.000 0.851 299 Q CA 0.108 56.025 55.803 0.190 0.000 0.945 299 Q CB 0.816 29.632 28.738 0.130 0.000 1.122 299 Q HN 0.672 nan 8.270 nan 0.000 0.508 300 S N -1.754 114.046 115.700 0.165 0.000 2.579 300 S HA 0.393 4.828 4.470 -0.059 0.000 0.272 300 S C 0.475 175.074 174.600 -0.002 0.000 1.141 300 S CA -0.738 57.511 58.200 0.081 0.000 0.843 300 S CB 0.746 63.959 63.200 0.022 0.000 1.122 300 S HN 0.128 nan 8.310 nan 0.000 0.468 301 I N 1.443 121.941 120.570 -0.120 0.000 2.361 301 I HA -0.123 4.012 4.170 -0.059 0.000 0.251 301 I C 2.808 178.546 176.117 -0.630 0.000 1.133 301 I CA 1.499 62.505 61.300 -0.489 0.000 1.413 301 I CB -0.663 37.125 38.000 -0.353 0.000 1.073 301 I HN 0.885 nan 8.210 nan 0.000 0.424 302 A N 0.417 123.049 122.820 -0.312 0.000 2.076 302 A HA -0.242 4.043 4.320 -0.059 0.000 0.220 302 A C 1.813 179.266 177.584 -0.219 0.000 1.160 302 A CA 1.817 53.715 52.037 -0.232 0.000 0.653 302 A CB -0.534 18.390 19.000 -0.127 0.000 0.801 302 A HN 0.354 nan 8.150 nan 0.000 0.455 303 D N -0.901 119.363 120.400 -0.228 0.000 2.221 303 D HA -0.128 4.477 4.640 -0.059 0.000 0.204 303 D C 1.116 177.231 176.300 -0.307 0.000 0.982 303 D CA 1.799 55.661 54.000 -0.230 0.000 0.857 303 D CB -0.186 40.461 40.800 -0.256 0.000 0.934 303 D HN 0.794 nan 8.370 nan 0.000 0.475 304 F N -2.639 117.081 119.950 -0.384 0.000 2.915 304 F HA 0.217 4.708 4.527 -0.060 0.000 0.347 304 F C 0.430 176.095 175.800 -0.224 0.000 1.104 304 F CA -0.781 57.017 58.000 -0.336 0.000 1.126 304 F CB -0.703 38.044 39.000 -0.421 0.000 1.145 304 F HN -0.178 nan 8.300 nan 0.000 0.541 305 H N 2.458 121.155 119.070 -0.622 0.000 3.125 305 H HA 0.241 4.761 4.556 -0.059 0.000 0.310 305 H C 1.433 176.601 175.328 -0.268 0.000 0.980 305 H CA 1.727 57.495 56.048 -0.467 0.000 1.422 305 H CB 0.755 30.268 29.762 -0.416 0.000 1.432 305 H HN 0.735 nan 8.280 nan 0.000 0.577 306 G N 4.968 113.219 108.800 -0.914 0.000 2.175 306 G HA2 -0.330 3.595 3.960 -0.059 0.000 0.265 306 G HA3 -0.330 3.595 3.960 -0.059 0.000 0.265 306 G C 0.909 175.686 174.900 -0.205 0.000 0.979 306 G CA 0.701 45.373 45.100 -0.713 0.000 0.663 306 G HN 0.689 nan 8.290 nan 0.000 0.533 307 K N -0.382 119.935 120.400 -0.138 0.000 2.520 307 K HA 0.302 4.587 4.320 -0.059 0.000 0.205 307 K C 0.846 177.434 176.600 -0.020 0.000 1.035 307 K CA -0.603 55.666 56.287 -0.030 0.000 1.188 307 K CB 0.267 32.771 32.500 0.007 0.000 0.894 307 K HN 0.343 nan 8.250 nan 0.000 0.497 308 L N 2.291 123.478 121.223 -0.060 0.000 2.601 308 L HA -0.059 4.245 4.340 -0.059 0.000 0.277 308 L C -0.319 176.548 176.870 -0.004 0.000 1.219 308 L CA 0.832 55.648 54.840 -0.041 0.000 0.915 308 L CB 0.052 42.073 42.059 -0.065 0.000 1.160 308 L HN -0.011 nan 8.230 nan 0.000 0.494 309 K N 3.765 124.172 120.400 0.011 0.000 2.205 309 K HA 0.356 4.641 4.320 -0.059 0.000 0.279 309 K C 0.114 176.721 176.600 0.011 0.000 1.027 309 K CA -0.505 55.793 56.287 0.019 0.000 0.932 309 K CB 0.944 33.463 32.500 0.031 0.000 1.032 309 K HN 0.703 nan 8.250 nan 0.000 0.466 310 S N 2.063 117.769 115.700 0.009 0.000 2.632 310 S HA 0.321 4.756 4.470 -0.059 0.000 0.267 310 S C 0.421 175.027 174.600 0.010 0.000 1.276 310 S CA -0.737 57.466 58.200 0.006 0.000 0.998 310 S CB 0.556 63.757 63.200 0.002 0.000 0.953 310 S HN 0.337 nan 8.310 nan 0.000 0.547 311 L N 0.000 121.228 121.223 0.008 0.000 2.949 311 L HA 0.000 4.305 4.340 -0.059 0.000 0.249 311 L CA 0.000 54.846 54.840 0.010 0.000 0.813 311 L CB 0.000 42.065 42.059 0.010 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502