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 2dor_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPRYVD 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 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.676 32.600 0.127 0.000 1.302 2 L N 2.407 123.697 121.223 0.112 0.000 2.653 2 L HA 0.277 4.616 4.340 -0.002 0.000 0.231 2 L C 0.143 177.052 176.870 0.064 0.000 1.153 2 L CA -0.266 54.635 54.840 0.101 0.000 0.933 2 L CB -0.760 41.387 42.059 0.146 0.000 1.175 2 L HN 0.471 nan 8.230 nan 0.000 0.473 3 N N -0.013 118.725 118.700 0.063 0.000 2.357 3 N HA 0.046 4.784 4.740 -0.002 0.000 0.257 3 N C -0.369 175.166 175.510 0.041 0.000 1.250 3 N CA 0.288 53.373 53.050 0.059 0.000 0.862 3 N CB 0.370 38.885 38.487 0.046 0.000 1.066 3 N HN -0.092 nan 8.380 nan 0.000 0.468 4 T N 1.148 115.751 114.554 0.081 0.000 2.900 4 T HA 0.405 4.754 4.350 -0.002 0.000 0.295 4 T C -0.732 174.077 174.700 0.181 0.000 1.044 4 T CA -0.693 61.457 62.100 0.084 0.000 0.995 4 T CB 1.703 70.603 68.868 0.052 0.000 1.072 4 T HN 0.517 nan 8.240 nan 0.000 0.473 5 T N 2.947 117.587 114.554 0.143 0.000 2.786 5 T HA 0.673 5.022 4.350 -0.002 0.000 0.283 5 T C -1.412 173.452 174.700 0.274 0.000 0.992 5 T CA -0.440 61.765 62.100 0.174 0.000 0.954 5 T CB 0.277 69.180 68.868 0.059 0.000 0.934 5 T HN 0.476 nan 8.240 nan 0.000 0.440 6 F N 2.415 122.502 119.950 0.228 0.000 2.588 6 F HA 0.533 5.059 4.527 -0.002 0.000 0.314 6 F C 0.214 176.156 175.800 0.237 0.000 1.134 6 F CA -0.465 57.653 58.000 0.197 0.000 0.961 6 F CB 1.183 40.268 39.000 0.140 0.000 1.239 6 F HN 0.798 nan 8.300 nan 0.000 0.448 7 A N 4.364 126.886 122.820 -0.496 0.000 2.783 7 A HA -0.284 4.035 4.320 -0.002 0.000 0.292 7 A C 0.821 178.358 177.584 -0.079 0.000 1.495 7 A CA 1.241 53.100 52.037 -0.297 0.000 0.787 7 A CB -2.322 16.533 19.000 -0.241 0.000 1.017 7 A HN 1.370 nan 8.150 nan 0.000 0.516 8 N N -3.851 114.816 118.700 -0.055 0.000 2.741 8 N HA -0.209 4.530 4.740 -0.002 0.000 0.251 8 N C 0.090 175.571 175.510 -0.047 0.000 1.112 8 N CA 1.821 54.846 53.050 -0.042 0.000 0.750 8 N CB -1.683 36.768 38.487 -0.060 0.000 1.119 8 N HN 2.083 nan 8.380 nan 0.000 0.561 9 A N -0.076 122.736 122.820 -0.013 0.000 2.384 9 A HA 0.692 5.011 4.320 -0.002 0.000 0.312 9 A C -0.035 177.412 177.584 -0.229 0.000 1.113 9 A CA -0.656 51.273 52.037 -0.181 0.000 0.779 9 A CB 1.760 20.588 19.000 -0.287 0.000 1.307 9 A HN 0.067 nan 8.150 nan 0.000 0.436 10 K N 0.797 120.969 120.400 -0.380 0.000 2.182 10 K HA 0.608 4.927 4.320 -0.002 0.000 0.262 10 K C -1.726 174.592 176.600 -0.469 0.000 0.957 10 K CA 0.023 56.165 56.287 -0.241 0.000 0.842 10 K CB 1.418 33.841 32.500 -0.129 0.000 1.099 10 K HN 0.536 nan 8.250 nan 0.000 0.438 11 F N -0.290 119.681 119.950 0.034 0.000 2.546 11 F HA 0.299 4.825 4.527 -0.002 0.000 0.320 11 F C 1.153 176.963 175.800 0.016 0.000 1.076 11 F CA -0.814 57.203 58.000 0.028 0.000 0.928 11 F CB 1.676 40.688 39.000 0.020 0.000 1.189 11 F HN 0.627 nan 8.300 nan 0.000 0.465 12 A N 1.981 124.920 122.820 0.197 0.000 1.972 12 A HA -0.026 4.293 4.320 -0.002 0.000 0.219 12 A C 0.296 177.958 177.584 0.131 0.000 1.169 12 A CA 1.921 54.035 52.037 0.128 0.000 0.635 12 A CB -0.916 18.148 19.000 0.107 0.000 0.810 12 A HN 0.882 nan 8.150 nan 0.000 0.446 13 N N -3.777 115.007 118.700 0.141 0.000 2.927 13 N HA 0.369 5.108 4.740 -0.002 0.000 0.248 13 N C -2.904 172.588 175.510 -0.030 0.000 1.443 13 N CA -1.169 51.939 53.050 0.096 0.000 0.870 13 N CB 0.949 39.568 38.487 0.220 0.000 1.444 13 N HN -0.185 nan 8.380 nan 0.000 0.519 14 P HA 0.165 nan 4.420 nan 0.000 0.249 14 P C -0.738 176.256 177.300 -0.511 0.000 1.229 14 P CA 0.266 63.102 63.100 -0.440 0.000 0.788 14 P CB -0.061 31.336 31.700 -0.504 0.000 1.072 15 F N 1.104 120.994 119.950 -0.101 0.000 2.443 15 F HA 0.368 4.894 4.527 -0.002 0.000 0.353 15 F C 1.256 176.947 175.800 -0.181 0.000 1.101 15 F CA 0.177 58.149 58.000 -0.048 0.000 1.226 15 F CB 0.323 39.425 39.000 0.170 0.000 1.140 15 F HN -0.229 nan 8.300 nan 0.000 0.557 16 M N 2.449 122.107 119.600 0.096 0.000 2.664 16 M HA 0.315 4.794 4.480 -0.002 0.000 0.279 16 M C -0.848 175.581 176.300 0.214 0.000 1.275 16 M CA -1.180 54.084 55.300 -0.060 0.000 0.829 16 M CB 2.255 34.674 32.600 -0.302 0.000 1.727 16 M HN 0.561 nan 8.290 nan 0.000 0.459 17 N N 0.936 119.753 118.700 0.196 0.000 2.493 17 N HA 0.585 5.324 4.740 -0.002 0.000 0.275 17 N C -1.071 174.492 175.510 0.088 0.000 1.186 17 N CA -0.466 52.737 53.050 0.255 0.000 0.978 17 N CB 1.085 39.712 38.487 0.234 0.000 1.184 17 N HN 0.709 nan 8.380 nan 0.000 0.487 18 A N 0.485 123.350 122.820 0.075 0.000 2.316 18 A HA 0.310 4.628 4.320 -0.002 0.000 0.284 18 A C 0.465 178.074 177.584 0.042 0.000 1.115 18 A CA -0.642 51.415 52.037 0.034 0.000 0.812 18 A CB 0.178 19.203 19.000 0.042 0.000 1.064 18 A HN 0.758 nan 8.150 nan 0.000 0.489 19 S N 0.536 116.252 115.700 0.027 0.000 2.552 19 S HA 0.407 4.876 4.470 -0.002 0.000 0.289 19 S C 1.431 176.043 174.600 0.019 0.000 1.304 19 S CA 1.224 59.434 58.200 0.018 0.000 1.063 19 S CB -0.076 63.131 63.200 0.012 0.000 0.848 19 S HN 2.435 nan 8.310 nan 0.000 0.499 20 G N 2.667 111.470 108.800 0.004 0.000 2.213 20 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.236 20 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.236 20 G C -0.080 174.840 174.900 0.033 0.000 0.991 20 G CA 0.025 45.131 45.100 0.010 0.000 0.629 20 G HN 1.105 nan 8.290 nan 0.000 0.517 21 V N 0.214 120.163 119.914 0.058 0.000 2.384 21 V HA 0.639 4.758 4.120 -0.002 0.000 0.287 21 V C 0.755 176.917 176.094 0.114 0.000 1.020 21 V CA 0.303 62.651 62.300 0.080 0.000 0.850 21 V CB 1.204 33.095 31.823 0.112 0.000 0.987 21 V HN 0.669 nan 8.190 nan 0.000 0.436 22 H N 3.049 122.076 119.070 -0.071 0.000 2.770 22 H HA -0.219 4.336 4.556 -0.002 0.000 0.309 22 H C 0.580 175.890 175.328 -0.030 0.000 1.206 22 H CA 0.968 56.974 56.048 -0.070 0.000 1.147 22 H CB -0.668 29.063 29.762 -0.052 0.000 1.422 22 H HN 1.006 nan 8.280 nan 0.000 0.420 23 C N -1.873 117.435 119.300 0.013 0.000 3.724 23 C HA 0.341 4.800 4.460 -0.002 0.000 0.325 23 C C 1.625 176.638 174.990 0.039 0.000 2.763 23 C CA -0.163 58.880 59.018 0.043 0.000 1.574 23 C CB -1.236 26.548 27.740 0.074 0.000 3.199 23 C HN 0.587 nan 8.230 nan 0.000 0.384 24 M N 3.244 122.849 119.600 0.010 0.000 2.248 24 M HA 0.182 4.661 4.480 -0.002 0.000 0.265 24 M C 1.044 177.438 176.300 0.156 0.000 1.079 24 M CA 2.394 57.738 55.300 0.073 0.000 1.150 24 M CB 0.045 32.634 32.600 -0.018 0.000 1.366 24 M HN 0.626 nan 8.290 nan 0.000 0.433 25 T N -2.639 111.946 114.554 0.052 0.000 2.940 25 T HA 0.437 4.786 4.350 -0.002 0.000 0.288 25 T C 1.085 175.787 174.700 0.003 0.000 1.045 25 T CA -0.781 61.360 62.100 0.068 0.000 1.018 25 T CB 0.736 69.594 68.868 -0.017 0.000 1.151 25 T HN 0.240 nan 8.240 nan 0.000 0.529 26 I N 0.386 120.936 120.570 -0.034 0.000 2.264 26 I HA -0.136 4.033 4.170 -0.002 0.000 0.248 26 I C 2.819 178.831 176.117 -0.175 0.000 1.111 26 I CA 1.637 62.742 61.300 -0.325 0.000 1.382 26 I CB -0.290 37.542 38.000 -0.281 0.000 1.060 26 I HN 0.889 nan 8.210 nan 0.000 0.418 27 E N 1.030 121.184 120.200 -0.076 0.000 2.077 27 E HA -0.265 4.084 4.350 -0.002 0.000 0.193 27 E C 1.659 178.226 176.600 -0.056 0.000 0.989 27 E CA 1.611 57.981 56.400 -0.050 0.000 0.800 27 E CB 0.087 29.762 29.700 -0.042 0.000 0.746 27 E HN 0.416 nan 8.360 nan 0.000 0.452 28 D N 0.570 120.916 120.400 -0.089 0.000 2.097 28 D HA -0.170 4.469 4.640 -0.002 0.000 0.195 28 D C 2.190 178.496 176.300 0.010 0.000 0.989 28 D CA 0.951 54.896 54.000 -0.092 0.000 0.827 28 D CB -0.307 40.386 40.800 -0.178 0.000 0.966 28 D HN 0.268 nan 8.370 nan 0.000 0.456 29 L N 1.022 122.199 121.223 -0.077 0.000 2.079 29 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 29 L C 2.413 179.158 176.870 -0.208 0.000 1.081 29 L CA 1.014 55.764 54.840 -0.150 0.000 0.752 29 L CB -0.314 41.642 42.059 -0.172 0.000 0.896 29 L HN -0.058 nan 8.230 nan 0.000 0.433 30 E N 0.219 120.368 120.200 -0.085 0.000 2.106 30 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 30 E C 2.064 178.627 176.600 -0.061 0.000 0.984 30 E CA 1.015 57.399 56.400 -0.027 0.000 0.806 30 E CB -0.077 29.638 29.700 0.025 0.000 0.750 30 E HN 0.567 nan 8.360 nan 0.000 0.458 31 E N 0.470 120.654 120.200 -0.027 0.000 2.106 31 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 31 E C 2.275 178.824 176.600 -0.085 0.000 0.984 31 E CA 0.503 56.904 56.400 0.001 0.000 0.806 31 E CB -0.031 29.754 29.700 0.143 0.000 0.750 31 E HN 0.199 nan 8.360 nan 0.000 0.458 32 L N 0.839 121.962 121.223 -0.166 0.000 2.056 32 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 32 L C 2.615 179.265 176.870 -0.367 0.000 1.078 32 L CA 1.105 55.774 54.840 -0.284 0.000 0.749 32 L CB -0.343 41.502 42.059 -0.356 0.000 0.901 32 L HN 0.053 nan 8.230 nan 0.000 0.433 33 K N 0.690 120.804 120.400 -0.477 0.000 2.103 33 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 33 K C 1.981 178.548 176.600 -0.055 0.000 1.048 33 K CA 1.434 57.596 56.287 -0.209 0.000 0.930 33 K CB -0.060 32.399 32.500 -0.069 0.000 0.716 33 K HN 0.263 nan 8.250 nan 0.000 0.444 34 A N 0.772 123.555 122.820 -0.062 0.000 2.119 34 A HA 0.003 4.322 4.320 -0.002 0.000 0.216 34 A C 1.216 178.787 177.584 -0.022 0.000 1.152 34 A CA 0.786 52.810 52.037 -0.021 0.000 0.708 34 A CB -0.386 18.607 19.000 -0.011 0.000 0.805 34 A HN 0.522 nan 8.150 nan 0.000 0.460 35 S N -1.220 114.450 115.700 -0.049 0.000 2.632 35 S HA 0.221 4.690 4.470 -0.002 0.000 0.267 35 S C 0.611 175.185 174.600 -0.042 0.000 1.193 35 S CA -0.366 57.818 58.200 -0.026 0.000 1.003 35 S CB 0.266 63.466 63.200 0.000 0.000 1.073 35 S HN 0.271 nan 8.310 nan 0.000 0.553 36 Q N 0.068 119.859 119.800 -0.014 0.000 2.403 36 Q HA 0.326 4.665 4.340 -0.002 0.000 0.203 36 Q C 0.655 176.577 176.000 -0.130 0.000 0.932 36 Q CA 0.246 56.042 55.803 -0.012 0.000 0.945 36 Q CB -0.643 28.133 28.738 0.063 0.000 1.045 36 Q HN 0.773 nan 8.270 nan 0.000 0.511 37 A N 0.253 122.791 122.820 -0.470 0.000 2.540 37 A HA 0.287 4.606 4.320 -0.002 0.000 0.239 37 A C 1.483 178.936 177.584 -0.218 0.000 1.061 37 A CA 0.660 52.238 52.037 -0.765 0.000 0.758 37 A CB 0.225 18.516 19.000 -1.181 0.000 0.991 37 A HN 0.355 nan 8.150 nan 0.000 0.502 38 G N 1.147 109.891 108.800 -0.093 0.000 2.443 38 G HA2 0.385 4.344 3.960 -0.002 0.000 0.219 38 G HA3 0.385 4.344 3.960 -0.002 0.000 0.219 38 G C 0.583 175.550 174.900 0.112 0.000 1.131 38 G CA 1.407 46.538 45.100 0.051 0.000 0.775 38 G HN 1.770 nan 8.290 nan 0.000 0.547 39 A N -1.558 121.250 122.820 -0.020 0.000 2.564 39 A HA 0.729 5.048 4.320 -0.002 0.000 0.291 39 A C -1.510 176.087 177.584 0.022 0.000 1.102 39 A CA -0.715 51.346 52.037 0.040 0.000 0.660 39 A CB 0.720 19.648 19.000 -0.119 0.000 1.283 39 A HN 0.860 nan 8.150 nan 0.000 0.430 40 Y N -1.769 118.529 120.300 -0.004 0.000 2.597 40 Y HA 0.850 5.399 4.550 -0.002 0.000 0.340 40 Y C -1.064 174.881 175.900 0.074 0.000 1.097 40 Y CA -1.250 56.836 58.100 -0.023 0.000 1.037 40 Y CB 1.247 39.721 38.460 0.023 0.000 1.305 40 Y HN 0.880 nan 8.280 nan 0.000 0.463 41 I N 2.176 122.866 120.570 0.200 0.000 2.730 41 I HA 0.590 4.759 4.170 -0.002 0.000 0.298 41 I C -0.293 175.918 176.117 0.157 0.000 1.089 41 I CA -0.739 60.663 61.300 0.170 0.000 1.041 41 I CB 2.469 40.503 38.000 0.056 0.000 1.235 41 I HN 1.024 nan 8.210 nan 0.000 0.423 42 T N 2.247 116.834 114.554 0.054 0.000 2.816 42 T HA 0.325 4.674 4.350 -0.002 0.000 0.282 42 T C -0.074 174.477 174.700 -0.248 0.000 0.993 42 T CA -0.650 61.370 62.100 -0.134 0.000 0.994 42 T CB 1.058 69.664 68.868 -0.438 0.000 1.025 42 T HN 0.569 nan 8.240 nan 0.000 0.529 43 K N 1.241 121.426 120.400 -0.359 0.000 2.382 43 K HA 0.206 4.525 4.320 -0.002 0.000 0.275 43 K C -0.040 176.317 176.600 -0.405 0.000 1.009 43 K CA 0.069 56.179 56.287 -0.294 0.000 0.970 43 K CB -0.062 32.300 32.500 -0.231 0.000 0.934 43 K HN 0.614 nan 8.250 nan 0.000 0.479 44 S N 2.592 118.168 115.700 -0.207 0.000 2.546 44 S HA 0.064 4.533 4.470 -0.002 0.000 0.290 44 S C -0.306 174.197 174.600 -0.162 0.000 1.290 44 S CA -0.075 58.031 58.200 -0.157 0.000 1.069 44 S CB -0.129 63.036 63.200 -0.057 0.000 0.846 44 S HN 0.723 nan 8.310 nan 0.000 0.495 45 S N 2.278 117.905 115.700 -0.121 0.000 2.664 45 S HA 0.845 5.314 4.470 -0.002 0.000 0.304 45 S C -0.142 174.537 174.600 0.132 0.000 1.099 45 S CA -0.882 57.338 58.200 0.032 0.000 1.003 45 S CB 1.607 64.887 63.200 0.133 0.000 1.092 45 S HN 0.710 nan 8.310 nan 0.000 0.525 46 T N -1.032 113.620 114.554 0.164 0.000 2.926 46 T HA 0.535 4.883 4.350 -0.002 0.000 0.289 46 T C 1.117 175.920 174.700 0.172 0.000 1.054 46 T CA -1.059 61.113 62.100 0.120 0.000 1.015 46 T CB 0.691 69.601 68.868 0.071 0.000 1.167 46 T HN 0.451 nan 8.240 nan 0.000 0.526 47 L N -0.272 121.006 121.223 0.092 0.000 2.012 47 L HA 0.000 4.339 4.340 -0.002 0.000 0.210 47 L C 1.078 178.032 176.870 0.141 0.000 1.073 47 L CA 1.442 56.342 54.840 0.100 0.000 0.748 47 L CB -0.152 41.913 42.059 0.009 0.000 0.891 47 L HN 0.661 nan 8.230 nan 0.000 0.431 48 E N 0.143 120.400 120.200 0.094 0.000 2.222 48 E HA 0.179 4.528 4.350 -0.002 0.000 0.272 48 E C -0.516 176.129 176.600 0.074 0.000 0.982 48 E CA -0.571 55.875 56.400 0.077 0.000 0.842 48 E CB 1.372 31.100 29.700 0.045 0.000 1.144 48 E HN -0.008 nan 8.360 nan 0.000 0.397 49 K N 1.897 122.327 120.400 0.050 0.000 2.469 49 K HA 0.042 4.360 4.320 -0.002 0.000 0.274 49 K C -0.321 176.290 176.600 0.018 0.000 0.983 49 K CA 0.425 56.724 56.287 0.021 0.000 0.974 49 K CB 0.512 33.000 32.500 -0.020 0.000 0.913 49 K HN 0.371 nan 8.250 nan 0.000 0.493 50 R N 2.520 123.028 120.500 0.014 0.000 2.621 50 R HA 0.065 4.404 4.340 -0.002 0.000 0.284 50 R C 0.264 176.564 176.300 0.000 0.000 0.998 50 R CA -0.531 55.576 56.100 0.012 0.000 0.895 50 R CB 1.585 31.898 30.300 0.022 0.000 1.195 50 R HN 0.759 nan 8.270 nan 0.000 0.450 51 E N 1.492 121.691 120.200 -0.002 0.000 2.230 51 E HA 0.033 4.382 4.350 -0.002 0.000 0.192 51 E C 0.556 177.157 176.600 0.002 0.000 0.987 51 E CA 0.878 57.274 56.400 -0.006 0.000 0.841 51 E CB 0.277 29.974 29.700 -0.006 0.000 0.783 51 E HN 0.859 nan 8.360 nan 0.000 0.481 52 G N 0.538 109.342 108.800 0.008 0.000 2.627 52 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.214 52 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.214 52 G C -0.675 174.236 174.900 0.017 0.000 1.331 52 G CA -0.294 44.815 45.100 0.014 0.000 0.891 52 G HN 0.225 nan 8.290 nan 0.000 0.539 53 N N 1.861 120.575 118.700 0.024 0.000 2.445 53 N HA 0.556 5.295 4.740 -0.002 0.000 0.264 53 N C -1.897 173.629 175.510 0.027 0.000 1.227 53 N CA -0.740 52.326 53.050 0.026 0.000 0.963 53 N CB 0.476 38.984 38.487 0.034 0.000 1.188 53 N HN 0.518 nan 8.380 nan 0.000 0.491 54 P HA 0.121 nan 4.420 nan 0.000 0.272 54 P C -0.248 177.071 177.300 0.031 0.000 1.230 54 P CA -0.031 63.084 63.100 0.024 0.000 0.788 54 P CB 0.831 32.544 31.700 0.022 0.000 0.949 55 L N 2.466 123.707 121.223 0.029 0.000 2.421 55 L HA 0.398 4.737 4.340 -0.002 0.000 0.263 55 L C -1.644 175.245 176.870 0.032 0.000 1.122 55 L CA -2.020 52.842 54.840 0.036 0.000 0.804 55 L CB 0.481 42.561 42.059 0.034 0.000 1.150 55 L HN 0.276 nan 8.230 nan 0.000 0.457 56 P HA 0.218 nan 4.420 nan 0.000 0.279 56 P C -0.710 176.619 177.300 0.047 0.000 1.239 56 P CA -0.485 62.641 63.100 0.043 0.000 0.789 56 P CB 0.956 32.677 31.700 0.034 0.000 0.933 57 R N 1.199 121.742 120.500 0.072 0.000 2.541 57 R HA 0.265 4.604 4.340 -0.002 0.000 0.332 57 R C -0.765 175.604 176.300 0.114 0.000 0.951 57 R CA -0.442 55.703 56.100 0.076 0.000 1.136 57 R CB 0.247 30.593 30.300 0.076 0.000 1.449 57 R HN 0.427 nan 8.270 nan 0.000 0.531 58 Y N 0.458 120.747 120.300 -0.018 0.000 2.441 58 Y HA 0.527 5.076 4.550 -0.001 0.000 0.334 58 Y C -1.824 174.032 175.900 -0.073 0.000 1.061 58 Y CA -0.952 57.114 58.100 -0.057 0.000 1.032 58 Y CB 2.207 40.626 38.460 -0.068 0.000 1.266 58 Y HN -0.152 nan 8.280 nan 0.000 0.441 59 V N 5.271 124.640 119.914 -0.909 0.000 2.686 59 V HA 0.300 4.419 4.120 -0.002 0.000 0.306 59 V C -1.091 174.522 176.094 -0.802 0.000 1.065 59 V CA -1.042 60.890 62.300 -0.614 0.000 0.894 59 V CB 1.993 33.606 31.823 -0.349 0.000 1.004 59 V HN 0.729 nan 8.190 nan 0.000 0.424 60 D N 4.237 124.375 120.400 -0.435 0.000 2.348 60 D HA 0.501 5.139 4.640 -0.002 0.000 0.253 60 D C -0.393 175.735 176.300 -0.287 0.000 1.161 60 D CA 0.270 54.108 54.000 -0.269 0.000 0.876 60 D CB 1.578 42.353 40.800 -0.043 0.000 1.160 60 D HN 0.304 nan 8.370 nan 0.000 0.459 61 L N 1.414 122.468 121.223 -0.282 0.000 2.322 61 L HA 0.265 4.604 4.340 -0.002 0.000 0.269 61 L C 1.827 178.591 176.870 -0.177 0.000 1.012 61 L CA -0.781 53.865 54.840 -0.322 0.000 0.815 61 L CB 1.816 43.653 42.059 -0.370 0.000 1.295 61 L HN 0.364 nan 8.230 nan 0.000 0.438 62 E N 1.219 121.332 120.200 -0.144 0.000 2.118 62 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 62 E C 1.154 177.661 176.600 -0.156 0.000 0.992 62 E CA 1.453 57.792 56.400 -0.102 0.000 0.804 62 E CB 0.169 29.838 29.700 -0.051 0.000 0.741 62 E HN 0.550 nan 8.360 nan 0.000 0.458 63 L N -0.669 120.395 121.223 -0.265 0.000 2.818 63 L HA 0.333 4.672 4.340 -0.002 0.000 0.243 63 L C 0.858 177.467 176.870 -0.435 0.000 1.185 63 L CA 0.090 54.629 54.840 -0.502 0.000 0.988 63 L CB 0.919 42.376 42.059 -1.004 0.000 1.292 63 L HN 0.225 nan 8.230 nan 0.000 0.519 64 G N -0.217 108.505 108.800 -0.131 0.000 2.530 64 G HA2 0.148 4.107 3.960 -0.002 0.000 0.081 64 G HA3 0.148 4.107 3.960 -0.002 0.000 0.081 64 G C -1.066 173.836 174.900 0.003 0.000 1.062 64 G CA 0.294 45.416 45.100 0.036 0.000 1.108 64 G HN 0.174 nan 8.290 nan 0.000 0.466 65 S N -1.196 114.515 115.700 0.019 0.000 2.587 65 S HA 0.756 5.225 4.470 -0.002 0.000 0.269 65 S C -1.406 173.083 174.600 -0.186 0.000 1.154 65 S CA -0.148 57.938 58.200 -0.189 0.000 0.824 65 S CB 1.893 65.004 63.200 -0.148 0.000 1.118 65 S HN 1.797 nan 8.310 nan 0.000 0.462 66 I N 1.797 122.160 120.570 -0.345 0.000 2.619 66 I HA 0.740 4.909 4.170 -0.002 0.000 0.292 66 I C -1.924 174.053 176.117 -0.233 0.000 1.100 66 I CA -0.577 60.593 61.300 -0.216 0.000 1.043 66 I CB 1.899 39.790 38.000 -0.182 0.000 1.239 66 I HN 1.114 nan 8.210 nan 0.000 0.420 67 N N 3.229 121.890 118.700 -0.064 0.000 2.484 67 N HA 0.444 5.183 4.740 -0.002 0.000 0.269 67 N C -1.731 173.811 175.510 0.053 0.000 1.237 67 N CA -0.671 52.395 53.050 0.028 0.000 0.838 67 N CB 2.203 40.802 38.487 0.187 0.000 1.593 67 N HN 0.266 nan 8.380 nan 0.000 0.485 68 S N 1.532 117.272 115.700 0.068 0.000 2.359 68 S HA 0.220 4.689 4.470 -0.002 0.000 0.148 68 S C 0.444 175.083 174.600 0.065 0.000 1.610 68 S CA -0.619 57.619 58.200 0.063 0.000 1.274 68 S CB -0.250 62.987 63.200 0.062 0.000 1.380 68 S HN 0.591 nan 8.310 nan 0.000 0.380 69 M N 1.265 120.909 119.600 0.072 0.000 2.149 69 M HA 0.120 4.599 4.480 -0.002 0.000 0.261 69 M C 1.899 178.224 176.300 0.043 0.000 1.064 69 M CA 1.777 57.114 55.300 0.063 0.000 1.102 69 M CB -1.727 30.909 32.600 0.060 0.000 1.369 69 M HN 0.934 nan 8.290 nan 0.000 0.408 70 G N 0.604 109.426 108.800 0.036 0.000 2.149 70 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.235 70 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.235 70 G C 0.350 175.262 174.900 0.021 0.000 1.018 70 G CA 0.148 45.264 45.100 0.026 0.000 0.728 70 G HN 0.518 nan 8.290 nan 0.000 0.508 71 L N -1.764 119.471 121.223 0.019 0.000 3.597 71 L HA -0.121 4.218 4.340 -0.002 0.000 0.440 71 L C -1.449 175.431 176.870 0.016 0.000 1.277 71 L CA 0.504 55.352 54.840 0.014 0.000 0.852 71 L CB -1.220 40.846 42.059 0.012 0.000 1.708 71 L HN 0.412 nan 8.230 nan 0.000 0.885 72 P HA 0.198 nan 4.420 nan 0.000 0.276 72 P C -0.686 176.626 177.300 0.020 0.000 1.243 72 P CA 0.233 63.340 63.100 0.012 0.000 0.768 72 P CB 1.136 32.840 31.700 0.006 0.000 0.856 73 N N 1.351 120.072 118.700 0.036 0.000 2.710 73 N HA 0.207 4.946 4.740 -0.002 0.000 0.257 73 N C -0.088 175.464 175.510 0.070 0.000 1.327 73 N CA -0.957 52.156 53.050 0.105 0.000 0.861 73 N CB 0.409 38.978 38.487 0.137 0.000 1.532 73 N HN 0.033 nan 8.380 nan 0.000 0.499 74 L N 0.427 121.670 121.223 0.033 0.000 2.645 74 L HA 0.388 4.727 4.340 -0.002 0.000 0.235 74 L C 0.789 177.566 176.870 -0.156 0.000 1.150 74 L CA 0.450 55.097 54.840 -0.321 0.000 0.911 74 L CB -1.353 40.051 42.059 -1.091 0.000 1.077 74 L HN 0.990 nan 8.230 nan 0.000 0.438 75 G N -0.683 108.202 108.800 0.143 0.000 2.719 75 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.686 75 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.686 75 G C -0.071 175.062 174.900 0.390 0.000 1.201 75 G CA -0.246 44.987 45.100 0.221 0.000 0.768 75 G HN 0.039 nan 8.290 nan 0.000 0.629 76 F N 1.072 121.187 119.950 0.276 0.000 2.065 76 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 76 F C 2.296 178.307 175.800 0.351 0.000 1.112 76 F CA 2.761 60.976 58.000 0.359 0.000 1.212 76 F CB 0.009 39.159 39.000 0.250 0.000 0.975 76 F HN 0.540 nan 8.300 nan 0.000 0.476 77 D N -0.893 119.635 120.400 0.213 0.000 2.149 77 D HA -0.268 4.371 4.640 -0.002 0.000 0.198 77 D C 2.032 178.341 176.300 0.015 0.000 0.990 77 D CA 1.746 55.775 54.000 0.050 0.000 0.839 77 D CB -0.844 40.038 40.800 0.136 0.000 0.948 77 D HN 0.489 nan 8.370 nan 0.000 0.460 78 Y N 0.651 120.882 120.300 -0.116 0.000 2.128 78 Y HA -0.330 4.219 4.550 -0.002 0.000 0.284 78 Y C 2.101 177.848 175.900 -0.255 0.000 1.154 78 Y CA 1.670 59.625 58.100 -0.242 0.000 1.149 78 Y CB -0.506 37.696 38.460 -0.430 0.000 0.976 78 Y HN -0.056 nan 8.280 nan 0.000 0.505 79 Y N -0.928 119.451 120.300 0.132 0.000 2.242 79 Y HA -0.182 4.367 4.550 -0.002 0.000 0.291 79 Y C 2.272 178.274 175.900 0.169 0.000 1.137 79 Y CA 1.187 59.317 58.100 0.049 0.000 1.181 79 Y CB -0.927 37.420 38.460 -0.188 0.000 0.989 79 Y HN 0.239 nan 8.280 nan 0.000 0.527 80 L N 0.423 121.739 121.223 0.154 0.000 2.017 80 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 80 L C 1.702 178.537 176.870 -0.059 0.000 1.073 80 L CA 1.940 56.717 54.840 -0.105 0.000 0.745 80 L CB -0.868 40.870 42.059 -0.534 0.000 0.894 80 L HN 0.094 nan 8.230 nan 0.000 0.432 81 D N -1.631 118.731 120.400 -0.064 0.000 2.123 81 D HA -0.265 4.373 4.640 -0.002 0.000 0.196 81 D C 2.024 178.303 176.300 -0.036 0.000 0.992 81 D CA 1.656 55.623 54.000 -0.054 0.000 0.833 81 D CB -0.339 40.421 40.800 -0.067 0.000 0.954 81 D HN 0.505 nan 8.370 nan 0.000 0.455 82 Y N 1.799 122.007 120.300 -0.153 0.000 2.145 82 Y HA -0.235 4.314 4.550 -0.002 0.000 0.286 82 Y C 2.233 178.146 175.900 0.022 0.000 1.145 82 Y CA 1.761 59.792 58.100 -0.114 0.000 1.148 82 Y CB -0.421 37.919 38.460 -0.199 0.000 0.981 82 Y HN -0.061 nan 8.280 nan 0.000 0.507 83 V N -1.179 118.717 119.914 -0.030 0.000 2.427 83 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 83 V C 2.185 178.275 176.094 -0.008 0.000 1.051 83 V CA 1.919 64.209 62.300 -0.016 0.000 1.048 83 V CB -1.107 30.851 31.823 0.226 0.000 0.666 83 V HN 0.476 nan 8.190 nan 0.000 0.456 84 L N -0.507 120.713 121.223 -0.005 0.000 2.056 84 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 84 L C 2.815 179.661 176.870 -0.042 0.000 1.078 84 L CA 1.955 56.801 54.840 0.011 0.000 0.749 84 L CB -0.540 41.520 42.059 0.002 0.000 0.901 84 L HN 0.273 nan 8.230 nan 0.000 0.433 85 K N 0.090 120.434 120.400 -0.092 0.000 2.097 85 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 85 K C 1.891 178.417 176.600 -0.123 0.000 1.049 85 K CA 1.157 57.386 56.287 -0.098 0.000 0.933 85 K CB -0.273 32.163 32.500 -0.106 0.000 0.717 85 K HN 0.228 nan 8.250 nan 0.000 0.442 86 N N 0.151 118.720 118.700 -0.218 0.000 2.309 86 N HA -0.147 4.592 4.740 -0.002 0.000 0.182 86 N C 1.638 177.103 175.510 -0.075 0.000 1.018 86 N CA 0.787 53.724 53.050 -0.189 0.000 0.876 86 N CB 0.149 38.435 38.487 -0.335 0.000 0.972 86 N HN 0.333 nan 8.380 nan 0.000 0.434 87 Q N 0.700 120.473 119.800 -0.046 0.000 2.124 87 Q HA -0.107 4.231 4.340 -0.002 0.000 0.202 87 Q C 1.698 177.682 176.000 -0.027 0.000 0.977 87 Q CA 1.239 57.030 55.803 -0.020 0.000 0.850 87 Q CB 0.179 28.919 28.738 0.002 0.000 0.901 87 Q HN 0.297 nan 8.270 nan 0.000 0.429 88 K N 0.740 121.123 120.400 -0.029 0.000 2.057 88 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 88 K C 0.165 176.752 176.600 -0.022 0.000 1.049 88 K CA 0.945 57.217 56.287 -0.025 0.000 0.931 88 K CB 0.001 32.487 32.500 -0.024 0.000 0.714 88 K HN 0.239 nan 8.250 nan 0.000 0.440 89 E N 2.044 122.231 120.200 -0.023 0.000 1.941 89 E HA 0.060 4.409 4.350 -0.002 0.000 0.275 89 E C -1.015 175.580 176.600 -0.008 0.000 1.113 89 E CA -0.236 56.157 56.400 -0.013 0.000 0.878 89 E CB 0.198 29.892 29.700 -0.009 0.000 1.070 89 E HN 0.200 nan 8.360 nan 0.000 0.399 90 N N 2.381 121.076 118.700 -0.009 0.000 3.103 90 N HA 0.059 4.798 4.740 -0.002 0.000 0.305 90 N C 0.087 175.598 175.510 0.003 0.000 1.232 90 N CA -0.161 52.884 53.050 -0.008 0.000 1.190 90 N CB 0.463 38.940 38.487 -0.018 0.000 1.461 90 N HN 0.444 nan 8.380 nan 0.000 0.538 91 A N 1.272 124.102 122.820 0.016 0.000 2.610 91 A HA 0.128 4.447 4.320 -0.002 0.000 0.286 91 A C 0.289 177.901 177.584 0.048 0.000 1.306 91 A CA -0.094 51.960 52.037 0.028 0.000 0.942 91 A CB 0.175 19.195 19.000 0.033 0.000 1.112 91 A HN 0.489 nan 8.150 nan 0.000 0.527 92 Q N 1.004 120.829 119.800 0.042 0.000 2.364 92 Q HA 0.241 4.580 4.340 -0.002 0.000 0.257 92 Q C -1.678 174.335 176.000 0.023 0.000 0.956 92 Q CA -0.431 55.410 55.803 0.063 0.000 0.924 92 Q CB 1.230 30.038 28.738 0.117 0.000 1.413 92 Q HN 0.596 nan 8.270 nan 0.000 0.418 93 E N 2.388 122.595 120.200 0.012 0.000 2.167 93 E HA 0.677 5.026 4.350 -0.002 0.000 0.284 93 E C 0.006 176.552 176.600 -0.089 0.000 1.016 93 E CA -0.178 56.195 56.400 -0.046 0.000 0.817 93 E CB 1.308 30.980 29.700 -0.048 0.000 1.080 93 E HN 0.871 nan 8.360 nan 0.000 0.397 94 G N 3.606 112.301 108.800 -0.175 0.000 2.784 94 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.686 94 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.686 94 G C -2.788 172.083 174.900 -0.050 0.000 1.156 94 G CA -0.690 44.232 45.100 -0.296 0.000 0.757 94 G HN 0.538 nan 8.290 nan 0.000 0.642 95 P HA 0.432 nan 4.420 nan 0.000 0.272 95 P C 0.089 177.455 177.300 0.110 0.000 1.240 95 P CA -0.515 62.581 63.100 -0.008 0.000 0.791 95 P CB 1.089 32.723 31.700 -0.110 0.000 0.978 96 I N 1.134 121.747 120.570 0.071 0.000 2.488 96 I HA 0.324 4.493 4.170 -0.002 0.000 0.299 96 I C -0.729 175.577 176.117 0.315 0.000 0.984 96 I CA -0.974 60.380 61.300 0.090 0.000 1.250 96 I CB 0.549 38.567 38.000 0.030 0.000 1.389 96 I HN 0.125 nan 8.210 nan 0.000 0.488 97 F N 6.617 126.647 119.950 0.133 0.000 2.399 97 F HA 0.360 4.886 4.527 -0.002 0.000 0.334 97 F C -0.263 175.727 175.800 0.317 0.000 1.097 97 F CA -0.529 57.638 58.000 0.278 0.000 1.076 97 F CB 1.139 40.238 39.000 0.166 0.000 1.162 97 F HN 0.228 nan 8.300 nan 0.000 0.495 98 F N 2.415 122.580 119.950 0.358 0.000 2.460 98 F HA 0.463 4.989 4.527 -0.002 0.000 0.341 98 F C -0.156 175.734 175.800 0.149 0.000 1.130 98 F CA -0.534 57.556 58.000 0.150 0.000 0.962 98 F CB 1.237 40.178 39.000 -0.097 0.000 1.171 98 F HN 0.319 nan 8.300 nan 0.000 0.436 99 S N 7.332 123.035 115.700 0.005 0.000 2.480 99 S HA 0.761 5.230 4.470 -0.002 0.000 0.286 99 S C -0.559 174.064 174.600 0.039 0.000 1.180 99 S CA -0.611 57.630 58.200 0.069 0.000 1.075 99 S CB 0.354 63.559 63.200 0.008 0.000 0.996 99 S HN 0.621 nan 8.310 nan 0.000 0.487 100 I N 1.615 122.269 120.570 0.141 0.000 2.608 100 I HA 0.913 5.082 4.170 -0.002 0.000 0.295 100 I C -0.561 175.585 176.117 0.048 0.000 1.049 100 I CA -1.165 60.218 61.300 0.139 0.000 1.063 100 I CB 2.117 40.248 38.000 0.219 0.000 1.248 100 I HN 0.637 nan 8.210 nan 0.000 0.424 101 A N 4.394 127.232 122.820 0.031 0.000 3.266 101 A HA 0.683 5.002 4.320 -0.002 0.000 0.310 101 A C 0.170 177.755 177.584 0.001 0.000 1.066 101 A CA -0.297 51.742 52.037 0.004 0.000 0.839 101 A CB 0.041 19.039 19.000 -0.003 0.000 1.192 101 A HN 1.068 nan 8.150 nan 0.000 0.496 102 G N 0.770 109.563 108.800 -0.012 0.000 2.491 102 G HA2 0.394 4.353 3.960 -0.002 0.000 0.238 102 G HA3 0.394 4.353 3.960 -0.002 0.000 0.238 102 G C 0.864 175.752 174.900 -0.019 0.000 1.277 102 G CA -0.432 44.656 45.100 -0.020 0.000 0.851 102 G HN 0.500 nan 8.290 nan 0.000 0.573 103 M N 0.876 120.467 119.600 -0.014 0.000 2.630 103 M HA 0.069 4.548 4.480 -0.002 0.000 0.254 103 M C 0.976 177.265 176.300 -0.018 0.000 1.092 103 M CA 0.619 55.911 55.300 -0.013 0.000 1.087 103 M CB -1.318 31.277 32.600 -0.008 0.000 1.453 103 M HN 0.624 nan 8.290 nan 0.000 0.509 104 S N -2.008 113.677 115.700 -0.024 0.000 2.596 104 S HA 0.718 5.187 4.470 -0.002 0.000 0.270 104 S C 0.558 175.140 174.600 -0.031 0.000 1.155 104 S CA -0.402 57.784 58.200 -0.024 0.000 0.827 104 S CB 1.642 64.829 63.200 -0.021 0.000 1.130 104 S HN 0.092 nan 8.310 nan 0.000 0.467 105 A N 1.280 124.084 122.820 -0.028 0.000 1.908 105 A HA 0.212 4.531 4.320 -0.002 0.000 0.218 105 A C 2.344 179.907 177.584 -0.034 0.000 1.181 105 A CA 2.207 54.225 52.037 -0.032 0.000 0.627 105 A CB -1.691 17.296 19.000 -0.021 0.000 0.818 105 A HN 1.626 nan 8.150 nan 0.000 0.445 106 A N -0.423 122.378 122.820 -0.030 0.000 1.892 106 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 106 A C 2.053 179.605 177.584 -0.053 0.000 1.188 106 A CA 1.982 53.998 52.037 -0.037 0.000 0.631 106 A CB -0.607 18.374 19.000 -0.032 0.000 0.822 106 A HN 0.684 nan 8.150 nan 0.000 0.447 107 E N -0.403 119.765 120.200 -0.053 0.000 2.106 107 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 107 E C 1.747 178.291 176.600 -0.093 0.000 0.984 107 E CA 1.102 57.460 56.400 -0.070 0.000 0.806 107 E CB -0.113 29.557 29.700 -0.051 0.000 0.750 107 E HN 0.588 nan 8.360 nan 0.000 0.458 108 N N 0.505 119.159 118.700 -0.076 0.000 2.142 108 N HA -0.121 4.618 4.740 -0.002 0.000 0.186 108 N C 1.972 177.430 175.510 -0.086 0.000 1.023 108 N CA 0.941 53.938 53.050 -0.089 0.000 0.852 108 N CB -0.140 38.295 38.487 -0.086 0.000 0.998 108 N HN 0.248 nan 8.380 nan 0.000 0.424 109 I N 1.224 121.766 120.570 -0.048 0.000 2.315 109 I HA -0.213 3.955 4.170 -0.002 0.000 0.248 109 I C 2.305 178.393 176.117 -0.048 0.000 1.117 109 I CA 0.787 62.102 61.300 0.025 0.000 1.404 109 I CB -0.171 37.852 38.000 0.038 0.000 1.071 109 I HN 0.050 nan 8.210 nan 0.000 0.419 110 A N 0.469 123.222 122.820 -0.111 0.000 1.877 110 A HA -0.226 4.092 4.320 -0.002 0.000 0.216 110 A C 2.358 179.802 177.584 -0.232 0.000 1.186 110 A CA 1.643 53.584 52.037 -0.160 0.000 0.620 110 A CB -0.543 18.368 19.000 -0.149 0.000 0.822 110 A HN 0.328 nan 8.150 nan 0.000 0.443 111 M N -0.789 118.624 119.600 -0.312 0.000 2.175 111 M HA -0.054 4.425 4.480 -0.002 0.000 0.264 111 M C 2.087 178.249 176.300 -0.231 0.000 1.063 111 M CA 1.185 56.142 55.300 -0.572 0.000 1.119 111 M CB -0.425 31.834 32.600 -0.569 0.000 1.377 111 M HN 0.368 nan 8.290 nan 0.000 0.415 112 L N -0.228 120.955 121.223 -0.067 0.000 2.093 112 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 112 L C 2.419 179.530 176.870 0.401 0.000 1.085 112 L CA 1.262 56.157 54.840 0.092 0.000 0.755 112 L CB -0.510 41.498 42.059 -0.086 0.000 0.904 112 L HN 0.262 nan 8.230 nan 0.000 0.435 113 K N 0.116 120.631 120.400 0.192 0.000 2.057 113 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 113 K C 2.139 178.793 176.600 0.091 0.000 1.049 113 K CA 1.271 57.579 56.287 0.035 0.000 0.931 113 K CB 0.020 32.349 32.500 -0.286 0.000 0.714 113 K HN 0.237 nan 8.250 nan 0.000 0.440 114 K N 0.501 120.937 120.400 0.061 0.000 2.097 114 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 114 K C 2.055 178.793 176.600 0.230 0.000 1.050 114 K CA 1.091 57.462 56.287 0.138 0.000 0.938 114 K CB -0.064 32.541 32.500 0.175 0.000 0.718 114 K HN 0.133 nan 8.250 nan 0.000 0.442 115 I N 0.892 121.637 120.570 0.291 0.000 2.315 115 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 115 I C 2.657 178.931 176.117 0.261 0.000 1.117 115 I CA 0.958 62.424 61.300 0.277 0.000 1.404 115 I CB -0.080 38.115 38.000 0.326 0.000 1.071 115 I HN 0.147 nan 8.210 nan 0.000 0.419 116 Q N 1.355 121.334 119.800 0.299 0.000 2.084 116 Q HA -0.234 4.105 4.340 -0.002 0.000 0.202 116 Q C 1.953 177.991 176.000 0.063 0.000 0.978 116 Q CA 1.815 57.681 55.803 0.104 0.000 0.844 116 Q CB -0.124 28.758 28.738 0.239 0.000 0.898 116 Q HN 0.432 nan 8.270 nan 0.000 0.426 117 E N 0.153 120.406 120.200 0.089 0.000 2.150 117 E HA -0.063 4.286 4.350 -0.002 0.000 0.193 117 E C 0.719 177.349 176.600 0.050 0.000 0.985 117 E CA 0.620 57.051 56.400 0.052 0.000 0.814 117 E CB -0.030 29.698 29.700 0.046 0.000 0.752 117 E HN 0.447 nan 8.360 nan 0.000 0.466 118 S N 0.652 116.398 115.700 0.076 0.000 2.626 118 S HA 0.009 4.478 4.470 -0.002 0.000 0.257 118 S C 0.606 175.243 174.600 0.062 0.000 1.288 118 S CA -0.524 57.717 58.200 0.069 0.000 0.980 118 S CB 0.736 63.984 63.200 0.079 0.000 0.975 118 S HN -0.062 nan 8.310 nan 0.000 0.577 119 D N -0.277 120.158 120.400 0.058 0.000 2.328 119 D HA 0.150 4.789 4.640 -0.002 0.000 0.226 119 D C -0.039 176.299 176.300 0.063 0.000 1.066 119 D CA 0.003 54.024 54.000 0.035 0.000 0.861 119 D CB -0.432 40.378 40.800 0.017 0.000 0.912 119 D HN 0.494 nan 8.370 nan 0.000 0.521 120 F N 2.664 122.579 119.950 -0.058 0.000 2.612 120 F HA -0.060 4.465 4.527 -0.002 0.000 0.389 120 F C 1.330 177.093 175.800 -0.061 0.000 1.055 120 F CA -0.289 57.672 58.000 -0.065 0.000 1.232 120 F CB 0.650 39.593 39.000 -0.095 0.000 1.044 120 F HN -0.211 nan 8.300 nan 0.000 0.560 121 S N 3.233 118.543 115.700 -0.651 0.000 2.650 121 S HA 0.432 4.901 4.470 -0.002 0.000 0.240 121 S C 0.675 174.788 174.600 -0.811 0.000 1.007 121 S CA -0.100 57.752 58.200 -0.580 0.000 0.984 121 S CB -0.357 62.665 63.200 -0.298 0.000 0.910 121 S HN 0.819 nan 8.310 nan 0.000 0.509 122 G N 1.424 109.201 108.800 -1.705 0.000 2.509 122 G HA2 0.673 4.632 3.960 -0.002 0.000 0.269 122 G HA3 0.673 4.632 3.960 -0.002 0.000 0.269 122 G C -0.485 174.034 174.900 -0.634 0.000 1.416 122 G CA -1.066 43.410 45.100 -1.040 0.000 1.052 122 G HN 0.416 nan 8.290 nan 0.000 0.542 123 I N -0.108 120.340 120.570 -0.203 0.000 2.412 123 I HA 0.313 4.482 4.170 -0.002 0.000 0.296 123 I C -0.131 176.186 176.117 0.332 0.000 0.987 123 I CA -0.390 60.878 61.300 -0.055 0.000 1.180 123 I CB 2.233 39.929 38.000 -0.508 0.000 1.340 123 I HN 0.192 nan 8.210 nan 0.000 0.455 124 T N 4.610 119.409 114.554 0.408 0.000 2.829 124 T HA 0.289 4.638 4.350 -0.002 0.000 0.282 124 T C -0.470 174.414 174.700 0.307 0.000 0.990 124 T CA -0.557 61.795 62.100 0.419 0.000 1.028 124 T CB 1.330 70.412 68.868 0.357 0.000 0.951 124 T HN 0.546 nan 8.240 nan 0.000 0.460 125 E N 2.503 122.892 120.200 0.316 0.000 2.155 125 E HA 0.421 4.770 4.350 -0.002 0.000 0.264 125 E C -1.300 175.359 176.600 0.098 0.000 0.886 125 E CA -0.845 55.690 56.400 0.225 0.000 0.752 125 E CB 0.830 30.748 29.700 0.364 0.000 1.133 125 E HN 0.312 nan 8.360 nan 0.000 0.414 126 L N 5.485 126.697 121.223 -0.018 0.000 2.261 126 L HA 0.337 4.676 4.340 -0.002 0.000 0.289 126 L C -0.706 176.146 176.870 -0.030 0.000 1.059 126 L CA -0.322 54.484 54.840 -0.057 0.000 0.816 126 L CB 0.738 42.706 42.059 -0.152 0.000 1.191 126 L HN 0.441 nan 8.230 nan 0.000 0.431 127 N N 5.390 124.084 118.700 -0.010 0.000 2.415 127 N HA 0.151 4.890 4.740 -0.002 0.000 0.246 127 N C -0.127 175.365 175.510 -0.031 0.000 1.078 127 N CA 0.049 53.094 53.050 -0.008 0.000 0.942 127 N CB 0.365 38.852 38.487 0.000 0.000 1.140 127 N HN 0.761 nan 8.380 nan 0.000 0.501 128 L N 1.980 123.181 121.223 -0.038 0.000 2.791 128 L HA 0.191 4.530 4.340 -0.002 0.000 0.239 128 L C 0.470 177.289 176.870 -0.086 0.000 1.203 128 L CA -0.073 54.736 54.840 -0.051 0.000 1.002 128 L CB -0.078 41.962 42.059 -0.032 0.000 1.295 128 L HN 0.531 nan 8.230 nan 0.000 0.504 129 S N -2.516 113.132 115.700 -0.087 0.000 2.941 129 S HA 0.078 4.547 4.470 -0.002 0.000 0.248 129 S C -0.133 174.412 174.600 -0.091 0.000 0.962 129 S CA -0.633 57.484 58.200 -0.139 0.000 1.092 129 S CB -0.360 62.742 63.200 -0.164 0.000 1.113 129 S HN 0.237 nan 8.310 nan 0.000 0.512 130 C N 4.940 124.205 119.300 -0.058 0.000 2.627 130 C HA 0.541 4.999 4.460 -0.002 0.000 0.404 130 C C -1.322 173.652 174.990 -0.028 0.000 1.340 130 C CA -1.172 57.829 59.018 -0.029 0.000 1.758 130 C CB 0.361 28.092 27.740 -0.016 0.000 2.501 130 C HN 0.563 nan 8.230 nan 0.000 0.588 131 P HA 0.175 nan 4.420 nan 0.000 0.272 131 P C 0.034 177.350 177.300 0.025 0.000 1.408 131 P CA 0.440 63.545 63.100 0.007 0.000 0.996 131 P CB 0.085 31.800 31.700 0.026 0.000 1.481 132 N N -0.213 118.501 118.700 0.023 0.000 2.204 132 N HA 0.108 4.847 4.740 -0.002 0.000 0.219 132 N C -0.233 175.291 175.510 0.023 0.000 1.151 132 N CA 0.054 53.123 53.050 0.032 0.000 0.867 132 N CB 1.247 39.758 38.487 0.041 0.000 1.043 132 N HN 0.001 nan 8.380 nan 0.000 0.516 133 V N 2.924 122.845 119.914 0.012 0.000 2.333 133 V HA 0.308 4.427 4.120 -0.002 0.000 0.274 133 V C -2.154 173.940 176.094 0.000 0.000 1.028 133 V CA -1.781 60.523 62.300 0.006 0.000 0.851 133 V CB 1.393 33.217 31.823 0.001 0.000 1.000 133 V HN -0.095 nan 8.190 nan 0.000 0.456 134 P HA 0.206 nan 4.420 nan 0.000 0.261 134 P C 1.026 178.318 177.300 -0.014 0.000 1.183 134 P CA 1.284 64.378 63.100 -0.009 0.000 0.761 134 P CB 0.531 32.228 31.700 -0.005 0.000 0.785 135 G N 1.784 110.571 108.800 -0.022 0.000 2.176 135 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.253 135 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.253 135 G C 0.163 175.052 174.900 -0.017 0.000 0.979 135 G CA -0.103 44.984 45.100 -0.021 0.000 0.641 135 G HN 0.516 nan 8.290 nan 0.000 0.530 136 K N 1.980 122.371 120.400 -0.015 0.000 2.464 136 K HA 0.530 4.849 4.320 -0.002 0.000 0.252 136 K C -1.721 174.871 176.600 -0.014 0.000 1.000 136 K CA -2.025 54.253 56.287 -0.014 0.000 0.951 136 K CB 1.726 34.218 32.500 -0.013 0.000 1.183 136 K HN 0.262 nan 8.250 nan 0.000 0.445 137 P HA 0.108 nan 4.420 nan 0.000 0.274 137 P C -0.811 176.479 177.300 -0.016 0.000 1.256 137 P CA -0.529 62.570 63.100 -0.002 0.000 0.795 137 P CB 0.708 32.411 31.700 0.005 0.000 1.038 138 Q N 0.618 120.404 119.800 -0.023 0.000 2.281 138 Q HA 0.066 4.404 4.340 -0.002 0.000 0.267 138 Q C 0.997 176.940 176.000 -0.095 0.000 1.053 138 Q CA -0.462 55.273 55.803 -0.113 0.000 0.905 138 Q CB 0.799 29.363 28.738 -0.291 0.000 1.195 138 Q HN 0.301 nan 8.270 nan 0.000 0.398 139 L N 3.720 124.897 121.223 -0.076 0.000 2.042 139 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 139 L C 1.921 178.777 176.870 -0.024 0.000 1.076 139 L CA 2.319 57.135 54.840 -0.040 0.000 0.749 139 L CB -0.606 41.435 42.059 -0.030 0.000 0.893 139 L HN 0.832 nan 8.230 nan 0.000 0.432 140 A N -2.293 120.491 122.820 -0.060 0.000 2.216 140 A HA -0.178 4.141 4.320 -0.002 0.000 0.214 140 A C 1.522 179.182 177.584 0.127 0.000 1.160 140 A CA 0.944 53.008 52.037 0.044 0.000 0.725 140 A CB -0.815 18.198 19.000 0.022 0.000 0.784 140 A HN 0.548 nan 8.150 nan 0.000 0.472 141 Y N -0.584 119.684 120.300 -0.054 0.000 2.466 141 Y HA 0.156 4.705 4.550 -0.002 0.000 0.272 141 Y C 0.380 175.995 175.900 -0.474 0.000 1.169 141 Y CA -0.767 57.196 58.100 -0.228 0.000 1.285 141 Y CB 0.259 38.621 38.460 -0.164 0.000 1.078 141 Y HN 0.268 nan 8.280 nan 0.000 0.523 142 D N -0.187 120.124 120.400 -0.148 0.000 2.477 142 D HA 0.096 4.734 4.640 -0.002 0.000 0.239 142 D C 0.608 176.873 176.300 -0.059 0.000 1.102 142 D CA -0.303 53.597 54.000 -0.165 0.000 0.901 142 D CB -0.040 40.732 40.800 -0.045 0.000 1.026 142 D HN -0.102 nan 8.370 nan 0.000 0.515 143 F N 1.614 121.609 119.950 0.076 0.000 2.126 143 F HA -0.114 4.412 4.527 -0.002 0.000 0.299 143 F C 2.333 178.174 175.800 0.068 0.000 1.096 143 F CA 0.921 58.963 58.000 0.070 0.000 1.255 143 F CB -0.586 38.442 39.000 0.047 0.000 0.997 143 F HN 0.446 nan 8.300 nan 0.000 0.479 144 E N 0.218 120.550 120.200 0.220 0.000 2.051 144 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 144 E C 2.363 179.033 176.600 0.116 0.000 0.991 144 E CA 1.065 57.554 56.400 0.149 0.000 0.799 144 E CB -0.195 29.569 29.700 0.105 0.000 0.748 144 E HN 0.277 nan 8.360 nan 0.000 0.449 145 A N 0.199 123.071 122.820 0.087 0.000 1.933 145 A HA -0.147 4.171 4.320 -0.002 0.000 0.218 145 A C 2.360 179.986 177.584 0.070 0.000 1.175 145 A CA 1.917 53.990 52.037 0.060 0.000 0.628 145 A CB -0.838 18.181 19.000 0.033 0.000 0.814 145 A HN 0.319 nan 8.150 nan 0.000 0.444 146 T N -0.626 113.991 114.554 0.105 0.000 2.777 146 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 146 T C 1.881 176.651 174.700 0.117 0.000 1.040 146 T CA 1.536 63.702 62.100 0.110 0.000 1.141 146 T CB -0.188 68.789 68.868 0.181 0.000 0.868 146 T HN 0.719 nan 8.240 nan 0.000 0.444 147 E N 0.910 121.214 120.200 0.174 0.000 2.077 147 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 147 E C 2.125 178.829 176.600 0.174 0.000 0.989 147 E CA 1.067 57.604 56.400 0.229 0.000 0.800 147 E CB 0.028 29.866 29.700 0.230 0.000 0.746 147 E HN 0.379 nan 8.360 nan 0.000 0.452 148 K N 0.171 120.642 120.400 0.118 0.000 2.057 148 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 148 K C 2.229 178.850 176.600 0.036 0.000 1.049 148 K CA 1.169 57.507 56.287 0.084 0.000 0.931 148 K CB -0.202 32.338 32.500 0.066 0.000 0.714 148 K HN 0.129 nan 8.250 nan 0.000 0.440 149 L N 1.404 122.628 121.223 0.002 0.000 2.017 149 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 149 L C 1.826 178.607 176.870 -0.148 0.000 1.073 149 L CA 1.589 56.395 54.840 -0.056 0.000 0.745 149 L CB -0.380 41.642 42.059 -0.061 0.000 0.894 149 L HN 0.132 nan 8.230 nan 0.000 0.432 150 L N -0.723 120.377 121.223 -0.205 0.000 2.083 150 L HA -0.230 4.109 4.340 -0.002 0.000 0.209 150 L C 2.614 179.203 176.870 -0.468 0.000 1.083 150 L CA 1.406 55.962 54.840 -0.473 0.000 0.752 150 L CB -0.646 40.993 42.059 -0.699 0.000 0.899 150 L HN 0.280 nan 8.230 nan 0.000 0.433 151 K N -0.111 120.205 120.400 -0.140 0.000 2.057 151 K HA -0.223 4.095 4.320 -0.002 0.000 0.207 151 K C 2.100 178.736 176.600 0.060 0.000 1.049 151 K CA 1.439 57.808 56.287 0.137 0.000 0.931 151 K CB -0.073 32.568 32.500 0.236 0.000 0.714 151 K HN 0.295 nan 8.250 nan 0.000 0.440 152 E N 0.464 120.665 120.200 0.001 0.000 2.072 152 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 152 E C 1.959 178.523 176.600 -0.060 0.000 0.985 152 E CA 0.761 57.180 56.400 0.031 0.000 0.801 152 E CB 0.239 29.971 29.700 0.052 0.000 0.750 152 E HN 0.023 nan 8.360 nan 0.000 0.452 153 V N 0.547 120.285 119.914 -0.293 0.000 2.343 153 V HA -0.239 3.880 4.120 -0.002 0.000 0.247 153 V C 1.745 177.286 176.094 -0.922 0.000 1.051 153 V CA 1.572 63.443 62.300 -0.714 0.000 1.036 153 V CB -0.488 30.815 31.823 -0.867 0.000 0.654 153 V HN 0.272 nan 8.190 nan 0.000 0.451 154 F N 0.893 120.635 119.950 -0.347 0.000 2.802 154 F HA -0.028 4.498 4.527 -0.002 0.000 0.300 154 F C 2.333 178.072 175.800 -0.101 0.000 1.168 154 F CA 1.133 59.011 58.000 -0.204 0.000 1.433 154 F CB -1.068 37.875 39.000 -0.096 0.000 1.115 154 F HN 0.294 nan 8.300 nan 0.000 0.582 155 T N -3.226 111.342 114.554 0.023 0.000 3.113 155 T HA -0.050 4.299 4.350 -0.002 0.000 0.256 155 T C 1.168 175.986 174.700 0.196 0.000 1.131 155 T CA 0.859 63.042 62.100 0.139 0.000 1.074 155 T CB -0.614 68.362 68.868 0.181 0.000 0.944 155 T HN 0.375 nan 8.240 nan 0.000 0.516 156 F N -1.896 118.108 119.950 0.090 0.000 2.839 156 F HA 0.546 5.072 4.527 -0.002 0.000 0.355 156 F C -0.079 175.777 175.800 0.093 0.000 0.904 156 F CA -1.810 56.235 58.000 0.075 0.000 1.098 156 F CB 0.135 39.168 39.000 0.054 0.000 0.982 156 F HN 0.018 nan 8.300 nan 0.000 0.600 157 F N 3.831 123.338 119.950 -0.738 0.000 2.471 157 F HA 0.397 4.923 4.527 -0.002 0.000 0.365 157 F C 1.427 177.150 175.800 -0.127 0.000 1.095 157 F CA 0.404 58.150 58.000 -0.424 0.000 1.174 157 F CB 1.292 39.857 39.000 -0.725 0.000 1.105 157 F HN 0.241 nan 8.300 nan 0.000 0.535 158 T N 1.211 115.520 114.554 -0.408 0.000 3.010 158 T HA 0.276 4.625 4.350 -0.002 0.000 0.257 158 T C 0.583 175.114 174.700 -0.280 0.000 1.020 158 T CA -0.293 61.685 62.100 -0.204 0.000 0.938 158 T CB -0.109 68.684 68.868 -0.126 0.000 1.049 158 T HN 0.386 nan 8.240 nan 0.000 0.522 159 K N 2.003 122.008 120.400 -0.658 0.000 2.102 159 K HA 0.439 4.757 4.320 -0.002 0.000 0.244 159 K C -2.829 173.757 176.600 -0.023 0.000 1.021 159 K CA -2.232 53.818 56.287 -0.394 0.000 0.913 159 K CB 0.019 32.214 32.500 -0.509 0.000 1.062 159 K HN 0.021 nan 8.250 nan 0.000 0.485 160 P HA 0.003 nan 4.420 nan 0.000 0.267 160 P C -1.265 176.210 177.300 0.291 0.000 1.209 160 P CA 0.044 63.229 63.100 0.142 0.000 0.763 160 P CB 0.378 32.108 31.700 0.049 0.000 0.816 161 L N 3.875 125.257 121.223 0.264 0.000 2.408 161 L HA 0.830 5.169 4.340 -0.002 0.000 0.268 161 L C -0.200 176.618 176.870 -0.087 0.000 0.986 161 L CA -0.187 54.739 54.840 0.143 0.000 0.820 161 L CB 1.992 44.102 42.059 0.085 0.000 1.303 161 L HN 0.488 nan 8.230 nan 0.000 0.411 162 G N 2.822 111.393 108.800 -0.381 0.000 2.569 162 G HA2 0.658 4.617 3.960 -0.002 0.000 0.300 162 G HA3 0.658 4.617 3.960 -0.002 0.000 0.300 162 G C -1.497 173.087 174.900 -0.526 0.000 1.269 162 G CA -0.356 44.090 45.100 -1.091 0.000 0.959 162 G HN 0.928 nan 8.290 nan 0.000 0.478 163 V N -1.481 118.204 119.914 -0.382 0.000 2.604 163 V HA 0.799 4.918 4.120 -0.002 0.000 0.305 163 V C -0.540 175.534 176.094 -0.033 0.000 1.043 163 V CA -1.486 60.728 62.300 -0.143 0.000 0.888 163 V CB 1.586 33.356 31.823 -0.089 0.000 0.995 163 V HN 0.629 nan 8.190 nan 0.000 0.429 164 K N 4.662 125.073 120.400 0.017 0.000 2.262 164 K HA 0.667 4.985 4.320 -0.002 0.000 0.282 164 K C -0.991 175.626 176.600 0.028 0.000 1.066 164 K CA -0.277 56.047 56.287 0.061 0.000 0.901 164 K CB 0.556 33.095 32.500 0.065 0.000 1.089 164 K HN 0.882 nan 8.250 nan 0.000 0.476 165 L N 6.684 127.936 121.223 0.050 0.000 2.334 165 L HA 0.633 4.972 4.340 -0.002 0.000 0.272 165 L C -1.976 174.875 176.870 -0.032 0.000 1.020 165 L CA -2.398 52.466 54.840 0.040 0.000 0.812 165 L CB 1.925 44.081 42.059 0.161 0.000 1.264 165 L HN 0.638 nan 8.230 nan 0.000 0.439 166 P HA 0.260 nan 4.420 nan 0.000 0.278 166 P C -2.780 174.321 177.300 -0.332 0.000 1.258 166 P CA -1.964 60.956 63.100 -0.300 0.000 0.811 166 P CB 0.331 31.623 31.700 -0.679 0.000 1.063 167 P HA 0.177 nan 4.420 nan 0.000 0.275 167 P C -1.072 175.885 177.300 -0.572 0.000 1.228 167 P CA 0.281 63.217 63.100 -0.274 0.000 0.786 167 P CB 0.300 31.877 31.700 -0.205 0.000 0.927 168 Y N 0.700 120.790 120.300 -0.350 0.000 2.487 168 Y HA 0.399 4.948 4.550 -0.002 0.000 0.337 168 Y C 0.878 176.345 175.900 -0.722 0.000 1.076 168 Y CA -0.365 57.478 58.100 -0.428 0.000 1.115 168 Y CB 1.262 39.276 38.460 -0.743 0.000 1.235 168 Y HN 0.227 nan 8.280 nan 0.000 0.468 169 F N -0.820 119.231 119.950 0.168 0.000 2.781 169 F HA 0.222 4.748 4.527 -0.001 0.000 0.322 169 F C -0.080 175.781 175.800 0.101 0.000 1.108 169 F CA -0.352 57.742 58.000 0.157 0.000 1.179 169 F CB 0.866 39.933 39.000 0.112 0.000 1.072 169 F HN 0.359 nan 8.300 nan 0.000 0.545 170 D N 0.782 121.254 120.400 0.120 0.000 2.787 170 D HA 0.291 4.930 4.640 -0.002 0.000 0.246 170 D C 0.958 177.246 176.300 -0.020 0.000 1.150 170 D CA -0.207 53.768 54.000 -0.041 0.000 0.864 170 D CB 2.046 42.623 40.800 -0.371 0.000 1.481 170 D HN 0.037 nan 8.370 nan 0.000 0.509 171 L N 2.533 123.820 121.223 0.107 0.000 2.127 171 L HA -0.159 4.180 4.340 -0.002 0.000 0.211 171 L C 2.312 179.231 176.870 0.081 0.000 1.089 171 L CA 0.840 55.804 54.840 0.206 0.000 0.757 171 L CB -0.246 41.874 42.059 0.102 0.000 0.899 171 L HN 0.369 nan 8.230 nan 0.000 0.434 172 V N -0.793 119.092 119.914 -0.049 0.000 2.490 172 V HA -0.290 3.829 4.120 -0.002 0.000 0.250 172 V C 2.213 178.280 176.094 -0.044 0.000 1.061 172 V CA 1.727 63.993 62.300 -0.057 0.000 1.064 172 V CB -0.914 30.865 31.823 -0.074 0.000 0.670 172 V HN 0.519 nan 8.190 nan 0.000 0.461 173 H N -1.348 117.651 119.070 -0.118 0.000 2.389 173 H HA -0.107 4.448 4.556 -0.002 0.000 0.299 173 H C 2.227 177.238 175.328 -0.528 0.000 1.081 173 H CA 1.551 57.428 56.048 -0.283 0.000 1.345 173 H CB -0.102 29.577 29.762 -0.138 0.000 1.393 173 H HN 0.389 nan 8.280 nan 0.000 0.520 174 F N 1.153 120.976 119.950 -0.212 0.000 2.186 174 F HA -0.176 4.350 4.527 -0.002 0.000 0.299 174 F C 2.073 177.708 175.800 -0.275 0.000 1.090 174 F CA 0.993 58.743 58.000 -0.416 0.000 1.307 174 F CB -0.206 38.513 39.000 -0.469 0.000 1.019 174 F HN 0.129 nan 8.300 nan 0.000 0.489 175 D N 0.342 120.735 120.400 -0.012 0.000 2.097 175 D HA -0.151 4.488 4.640 -0.002 0.000 0.195 175 D C 2.494 178.733 176.300 -0.101 0.000 0.989 175 D CA 1.344 55.320 54.000 -0.041 0.000 0.827 175 D CB -0.490 40.289 40.800 -0.034 0.000 0.966 175 D HN 0.228 nan 8.370 nan 0.000 0.456 176 I N 0.390 120.838 120.570 -0.203 0.000 2.179 176 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 176 I C 2.433 178.333 176.117 -0.362 0.000 1.088 176 I CA 0.735 61.839 61.300 -0.328 0.000 1.357 176 I CB -0.131 37.532 38.000 -0.561 0.000 1.051 176 I HN -0.014 nan 8.210 nan 0.000 0.409 177 M N 0.357 119.711 119.600 -0.409 0.000 2.132 177 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 177 M C 2.602 178.950 176.300 0.080 0.000 1.065 177 M CA 1.994 57.190 55.300 -0.173 0.000 1.122 177 M CB -1.244 31.306 32.600 -0.083 0.000 1.365 177 M HN 0.301 nan 8.290 nan 0.000 0.411 178 A N -0.612 122.318 122.820 0.184 0.000 1.933 178 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 178 A C 2.150 179.769 177.584 0.059 0.000 1.175 178 A CA 1.826 53.989 52.037 0.210 0.000 0.628 178 A CB -0.743 18.380 19.000 0.205 0.000 0.814 178 A HN 0.580 nan 8.150 nan 0.000 0.444 179 E N -0.444 119.753 120.200 -0.005 0.000 2.106 179 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 179 E C 1.871 178.433 176.600 -0.063 0.000 0.984 179 E CA 0.965 57.338 56.400 -0.046 0.000 0.806 179 E CB -0.147 29.516 29.700 -0.062 0.000 0.750 179 E HN 0.704 nan 8.360 nan 0.000 0.458 180 I N 0.777 121.326 120.570 -0.035 0.000 2.202 180 I HA -0.282 3.887 4.170 -0.002 0.000 0.242 180 I C 2.318 178.464 176.117 0.047 0.000 1.091 180 I CA 0.827 62.133 61.300 0.010 0.000 1.368 180 I CB -0.117 37.934 38.000 0.086 0.000 1.058 180 I HN 0.146 nan 8.210 nan 0.000 0.410 181 L N 0.261 121.542 121.223 0.097 0.000 2.093 181 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 181 L C 2.066 178.958 176.870 0.037 0.000 1.085 181 L CA 0.975 55.907 54.840 0.152 0.000 0.755 181 L CB -0.777 41.335 42.059 0.088 0.000 0.904 181 L HN 0.299 nan 8.230 nan 0.000 0.435 182 N N 0.638 119.314 118.700 -0.040 0.000 2.443 182 N HA -0.193 4.546 4.740 -0.002 0.000 0.184 182 N C 1.738 177.134 175.510 -0.191 0.000 1.037 182 N CA 0.954 53.952 53.050 -0.086 0.000 0.896 182 N CB -0.111 38.337 38.487 -0.066 0.000 0.959 182 N HN 0.601 nan 8.380 nan 0.000 0.442 183 Q N -0.999 118.585 119.800 -0.359 0.000 2.444 183 Q HA 0.054 4.392 4.340 -0.002 0.000 0.206 183 Q C -0.531 175.054 176.000 -0.693 0.000 0.948 183 Q CA 0.356 55.832 55.803 -0.545 0.000 0.946 183 Q CB 0.058 28.393 28.738 -0.671 0.000 1.027 183 Q HN 0.052 nan 8.270 nan 0.000 0.513 184 F N 1.618 121.433 119.950 -0.225 0.000 2.556 184 F HA 0.424 4.950 4.527 -0.002 0.000 0.327 184 F C -2.118 173.374 175.800 -0.514 0.000 1.059 184 F CA -3.191 54.522 58.000 -0.478 0.000 0.953 184 F CB 1.314 39.952 39.000 -0.604 0.000 1.227 184 F HN -0.147 nan 8.300 nan 0.000 0.478 185 P HA 0.152 nan 4.420 nan 0.000 0.220 185 P C -0.412 176.743 177.300 -0.242 0.000 1.778 185 P CA 0.342 63.258 63.100 -0.305 0.000 0.912 185 P CB -0.080 31.480 31.700 -0.234 0.000 1.861 186 L N 0.320 121.443 121.223 -0.166 0.000 2.439 186 L HA 0.094 4.433 4.340 -0.002 0.000 0.269 186 L C 1.892 178.781 176.870 0.031 0.000 1.179 186 L CA 0.191 55.046 54.840 0.024 0.000 0.828 186 L CB 0.417 42.507 42.059 0.052 0.000 1.106 186 L HN 0.026 nan 8.230 nan 0.000 0.467 187 T N 1.044 115.636 114.554 0.064 0.000 2.937 187 T HA 0.034 4.383 4.350 -0.002 0.000 0.260 187 T C -0.578 174.220 174.700 0.163 0.000 1.051 187 T CA 0.984 63.132 62.100 0.079 0.000 1.141 187 T CB 0.026 68.981 68.868 0.146 0.000 0.879 187 T HN 0.615 nan 8.240 nan 0.000 0.459 188 Y N -0.982 119.369 120.300 0.085 0.000 2.779 188 Y HA 0.583 5.132 4.550 -0.002 0.000 0.340 188 Y C -1.696 174.286 175.900 0.136 0.000 1.252 188 Y CA -2.343 55.842 58.100 0.142 0.000 1.072 188 Y CB 1.019 39.676 38.460 0.328 0.000 1.343 188 Y HN -0.086 nan 8.280 nan 0.000 0.450 189 V N 0.813 120.916 119.914 0.315 0.000 2.735 189 V HA 0.686 4.805 4.120 -0.002 0.000 0.310 189 V C -1.531 174.778 176.094 0.359 0.000 1.061 189 V CA -0.686 61.694 62.300 0.134 0.000 0.913 189 V CB 1.819 33.571 31.823 -0.119 0.000 1.005 189 V HN 0.980 nan 8.190 nan 0.000 0.428 190 N N 2.804 121.681 118.700 0.296 0.000 2.479 190 N HA 0.512 5.251 4.740 -0.002 0.000 0.261 190 N C -1.017 174.602 175.510 0.183 0.000 0.979 190 N CA -0.097 53.122 53.050 0.282 0.000 0.930 190 N CB 1.872 40.562 38.487 0.339 0.000 1.172 190 N HN 0.840 nan 8.380 nan 0.000 0.499 191 S N 1.785 117.604 115.700 0.198 0.000 2.478 191 S HA 0.673 5.142 4.470 -0.002 0.000 0.312 191 S C -0.311 174.409 174.600 0.199 0.000 1.094 191 S CA -0.645 57.690 58.200 0.226 0.000 1.081 191 S CB 1.113 64.523 63.200 0.351 0.000 1.007 191 S HN 0.456 nan 8.310 nan 0.000 0.475 192 V N 1.207 121.221 119.914 0.166 0.000 3.130 192 V HA 0.694 4.813 4.120 -0.002 0.000 0.310 192 V C -0.224 175.926 176.094 0.093 0.000 1.158 192 V CA -1.139 61.241 62.300 0.134 0.000 1.029 192 V CB 1.811 33.711 31.823 0.128 0.000 1.057 192 V HN 0.682 nan 8.190 nan 0.000 0.436 193 N N 1.025 119.761 118.700 0.059 0.000 2.347 193 N HA 0.313 5.051 4.740 -0.002 0.000 0.253 193 N C 0.349 175.897 175.510 0.063 0.000 1.274 193 N CA 0.419 53.496 53.050 0.045 0.000 0.941 193 N CB 1.497 39.987 38.487 0.005 0.000 1.200 193 N HN 1.145 nan 8.380 nan 0.000 0.514 194 S N 0.130 115.869 115.700 0.065 0.000 2.573 194 S HA 0.168 4.637 4.470 -0.002 0.000 0.277 194 S C 0.823 175.483 174.600 0.100 0.000 1.346 194 S CA -0.549 57.701 58.200 0.084 0.000 1.034 194 S CB 0.074 63.318 63.200 0.073 0.000 0.879 194 S HN 0.418 nan 8.310 nan 0.000 0.528 195 I N 2.473 123.120 120.570 0.129 0.000 2.581 195 I HA 0.146 4.314 4.170 -0.002 0.000 0.285 195 I C 1.420 177.613 176.117 0.128 0.000 1.129 195 I CA 0.008 61.414 61.300 0.176 0.000 1.397 195 I CB -0.316 37.799 38.000 0.191 0.000 1.399 195 I HN 0.901 nan 8.210 nan 0.000 0.537 196 G N 5.272 114.164 108.800 0.153 0.000 2.441 196 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.243 196 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.243 196 G C 0.442 175.415 174.900 0.121 0.000 1.281 196 G CA -0.288 44.888 45.100 0.127 0.000 0.854 196 G HN 0.876 nan 8.290 nan 0.000 0.560 197 N N -0.043 118.736 118.700 0.132 0.000 2.714 197 N HA -0.149 4.590 4.740 -0.002 0.000 0.253 197 N C 0.824 176.453 175.510 0.198 0.000 1.024 197 N CA 1.081 54.262 53.050 0.219 0.000 0.726 197 N CB -0.926 37.699 38.487 0.231 0.000 0.908 197 N HN 0.906 nan 8.380 nan 0.000 0.542 198 G N -0.481 108.354 108.800 0.058 0.000 2.537 198 G HA2 0.665 4.624 3.960 -0.002 0.000 0.297 198 G HA3 0.665 4.624 3.960 -0.002 0.000 0.297 198 G C -0.370 174.425 174.900 -0.174 0.000 1.310 198 G CA -0.417 44.649 45.100 -0.057 0.000 1.027 198 G HN 0.222 nan 8.290 nan 0.000 0.505 199 L N -0.982 120.098 121.223 -0.238 0.000 2.455 199 L HA 0.737 5.076 4.340 -0.002 0.000 0.264 199 L C -1.760 175.019 176.870 -0.150 0.000 0.968 199 L CA -0.875 53.769 54.840 -0.326 0.000 0.827 199 L CB 2.026 43.746 42.059 -0.564 0.000 1.317 199 L HN 0.458 nan 8.230 nan 0.000 0.407 200 F N 5.037 124.853 119.950 -0.223 0.000 2.532 200 F HA 0.771 5.298 4.527 -0.000 0.000 0.321 200 F C -0.938 174.784 175.800 -0.130 0.000 1.089 200 F CA -0.553 57.354 58.000 -0.154 0.000 0.926 200 F CB 1.461 40.387 39.000 -0.124 0.000 1.168 200 F HN 0.333 nan 8.300 nan 0.000 0.459 201 I N 4.154 124.286 120.570 -0.730 0.000 2.509 201 I HA 0.236 4.405 4.170 -0.002 0.000 0.293 201 I C -1.233 174.675 176.117 -0.348 0.000 1.020 201 I CA -0.891 60.172 61.300 -0.395 0.000 1.088 201 I CB 1.890 39.691 38.000 -0.331 0.000 1.267 201 I HN 0.441 nan 8.210 nan 0.000 0.430 202 D N 8.296 128.637 120.400 -0.097 0.000 2.411 202 D HA 0.201 4.840 4.640 -0.002 0.000 0.225 202 D C -1.595 174.669 176.300 -0.061 0.000 1.156 202 D CA -2.258 51.729 54.000 -0.022 0.000 0.874 202 D CB 1.586 42.408 40.800 0.036 0.000 1.034 202 D HN 0.219 nan 8.370 nan 0.000 0.502 203 P HA -0.134 nan 4.420 nan 0.000 0.218 203 P C 0.998 178.276 177.300 -0.037 0.000 1.149 203 P CA 0.921 63.979 63.100 -0.069 0.000 0.817 203 P CB 0.693 32.349 31.700 -0.073 0.000 0.785 204 E N 0.135 120.323 120.200 -0.020 0.000 2.047 204 E HA -0.084 4.265 4.350 -0.002 0.000 0.191 204 E C 2.155 178.749 176.600 -0.010 0.000 0.987 204 E CA 1.259 57.652 56.400 -0.011 0.000 0.799 204 E CB -0.369 29.331 29.700 -0.000 0.000 0.752 204 E HN 0.200 nan 8.360 nan 0.000 0.449 205 A N 0.504 123.320 122.820 -0.007 0.000 2.169 205 A HA -0.066 4.253 4.320 -0.002 0.000 0.212 205 A C 0.346 177.922 177.584 -0.013 0.000 1.153 205 A CA 0.369 52.402 52.037 -0.006 0.000 0.756 205 A CB -0.143 18.858 19.000 0.002 0.000 0.813 205 A HN 0.277 nan 8.150 nan 0.000 0.471 206 E N -0.012 120.173 120.200 -0.025 0.000 2.389 206 E HA -0.178 4.170 4.350 -0.002 0.000 0.243 206 E C -0.010 176.570 176.600 -0.032 0.000 1.154 206 E CA 0.467 56.846 56.400 -0.034 0.000 0.723 206 E CB -2.168 27.516 29.700 -0.027 0.000 1.261 206 E HN 0.828 nan 8.360 nan 0.000 0.390 207 S N -1.945 113.736 115.700 -0.032 0.000 2.638 207 S HA 0.734 5.203 4.470 -0.002 0.000 0.274 207 S C 0.205 174.787 174.600 -0.030 0.000 1.157 207 S CA -0.616 57.569 58.200 -0.025 0.000 0.826 207 S CB 1.917 65.113 63.200 -0.007 0.000 1.139 207 S HN 0.538 nan 8.310 nan 0.000 0.474 208 V N 0.089 119.988 119.914 -0.025 0.000 3.319 208 V HA 0.580 4.699 4.120 -0.002 0.000 0.303 208 V C 1.387 177.492 176.094 0.018 0.000 1.094 208 V CA 0.211 62.498 62.300 -0.023 0.000 1.106 208 V CB 0.707 32.510 31.823 -0.033 0.000 1.099 208 V HN 1.563 nan 8.190 nan 0.000 0.476 209 V N 0.075 120.017 119.914 0.048 0.000 3.643 209 V HA 0.432 4.551 4.120 -0.002 0.000 0.280 209 V C 0.627 176.733 176.094 0.019 0.000 1.351 209 V CA 0.707 63.039 62.300 0.054 0.000 1.073 209 V CB -1.006 30.882 31.823 0.108 0.000 0.863 209 V HN 0.892 nan 8.190 nan 0.000 0.436 210 I N -2.869 117.711 120.570 0.016 0.000 2.689 210 I HA 0.687 4.856 4.170 -0.002 0.000 0.299 210 I C 0.918 177.054 176.117 0.031 0.000 1.059 210 I CA -1.000 60.310 61.300 0.016 0.000 1.055 210 I CB 2.288 40.293 38.000 0.008 0.000 1.243 210 I HN -0.067 nan 8.210 nan 0.000 0.425 211 K N 3.656 124.076 120.400 0.034 0.000 2.031 211 K HA 0.261 4.580 4.320 -0.002 0.000 0.205 211 K C -1.720 174.908 176.600 0.047 0.000 1.049 211 K CA 0.808 57.117 56.287 0.037 0.000 0.939 211 K CB -1.117 31.402 32.500 0.032 0.000 0.717 211 K HN 0.576 nan 8.250 nan 0.000 0.438 212 P HA 0.040 nan 4.420 nan 0.000 0.269 212 P C -1.098 176.251 177.300 0.081 0.000 1.215 212 P CA 0.259 63.392 63.100 0.055 0.000 0.780 212 P CB 0.511 32.242 31.700 0.051 0.000 0.898 213 K N 1.396 121.839 120.400 0.072 0.000 3.078 213 K HA -0.280 4.039 4.320 -0.002 0.000 0.261 213 K C -0.291 176.421 176.600 0.187 0.000 0.947 213 K CA 0.837 57.177 56.287 0.088 0.000 0.702 213 K CB -1.810 30.739 32.500 0.081 0.000 1.318 213 K HN 0.595 nan 8.250 nan 0.000 0.473 214 D N -1.872 118.620 120.400 0.152 0.000 2.911 214 D HA -0.228 4.411 4.640 -0.002 0.000 0.227 214 D C 0.961 177.395 176.300 0.223 0.000 1.164 214 D CA 1.952 56.067 54.000 0.192 0.000 0.782 214 D CB -1.347 39.590 40.800 0.228 0.000 1.094 214 D HN 0.854 nan 8.370 nan 0.000 0.425 215 G N -1.179 107.720 108.800 0.165 0.000 2.194 215 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.236 215 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.236 215 G C 0.179 175.082 174.900 0.005 0.000 0.987 215 G CA -0.019 45.111 45.100 0.050 0.000 0.635 215 G HN 0.312 nan 8.290 nan 0.000 0.520 216 F N 1.788 121.739 119.950 0.001 0.000 2.467 216 F HA 0.567 5.092 4.527 -0.002 0.000 0.362 216 F C 1.135 176.935 175.800 -0.001 0.000 1.090 216 F CA 0.715 58.713 58.000 -0.003 0.000 1.202 216 F CB 1.503 40.500 39.000 -0.004 0.000 1.113 216 F HN 0.350 nan 8.300 nan 0.000 0.541 217 G N 1.118 109.991 108.800 0.121 0.000 2.684 217 G HA2 0.530 4.489 3.960 -0.002 0.000 0.290 217 G HA3 0.530 4.489 3.960 -0.002 0.000 0.290 217 G C -0.817 174.113 174.900 0.050 0.000 1.425 217 G CA -0.723 44.422 45.100 0.075 0.000 0.822 217 G HN 0.833 nan 8.290 nan 0.000 0.482 218 G N -0.445 108.383 108.800 0.046 0.000 2.406 218 G HA2 0.466 4.425 3.960 -0.002 0.000 0.251 218 G HA3 0.466 4.425 3.960 -0.002 0.000 0.251 218 G C -0.118 174.792 174.900 0.016 0.000 1.271 218 G CA -0.273 44.853 45.100 0.043 0.000 0.859 218 G HN 0.439 nan 8.290 nan 0.000 0.540 219 I N 1.648 122.227 120.570 0.015 0.000 2.392 219 I HA 0.585 4.754 4.170 -0.002 0.000 0.295 219 I C 0.820 176.976 176.117 0.064 0.000 0.985 219 I CA -0.303 60.991 61.300 -0.010 0.000 1.221 219 I CB 0.932 38.875 38.000 -0.094 0.000 1.366 219 I HN 0.577 nan 8.210 nan 0.000 0.467 220 G N 2.318 111.176 108.800 0.096 0.000 2.798 220 G HA2 0.747 4.706 3.960 -0.002 0.000 0.286 220 G HA3 0.747 4.706 3.960 -0.002 0.000 0.286 220 G C -0.333 174.671 174.900 0.173 0.000 1.389 220 G CA -0.209 44.969 45.100 0.130 0.000 0.894 220 G HN 1.035 nan 8.290 nan 0.000 0.488 221 G N -1.080 107.805 108.800 0.142 0.000 2.545 221 G HA2 0.312 4.271 3.960 -0.002 0.000 0.216 221 G HA3 0.312 4.271 3.960 -0.002 0.000 0.216 221 G C 1.329 176.295 174.900 0.110 0.000 1.314 221 G CA 0.936 46.103 45.100 0.111 0.000 0.906 221 G HN 1.984 nan 8.290 nan 0.000 0.563 222 A N -1.388 121.446 122.820 0.023 0.000 1.986 222 A HA 0.051 4.370 4.320 -0.002 0.000 0.220 222 A C 2.088 179.701 177.584 0.047 0.000 1.171 222 A CA 2.741 54.773 52.037 -0.008 0.000 0.640 222 A CB -0.670 18.266 19.000 -0.105 0.000 0.811 222 A HN 1.095 nan 8.150 nan 0.000 0.451 223 Y N 0.213 120.544 120.300 0.052 0.000 2.193 223 Y HA -0.205 4.343 4.550 -0.002 0.000 0.285 223 Y C 2.144 178.096 175.900 0.086 0.000 1.166 223 Y CA 1.656 59.795 58.100 0.064 0.000 1.181 223 Y CB -0.448 38.049 38.460 0.061 0.000 0.976 223 Y HN 0.563 nan 8.280 nan 0.000 0.520 224 I N -2.420 118.314 120.570 0.274 0.000 3.883 224 I HA 0.122 4.291 4.170 -0.002 0.000 0.326 224 I C 1.975 178.199 176.117 0.178 0.000 1.283 224 I CA 0.399 61.829 61.300 0.217 0.000 1.161 224 I CB -0.169 37.952 38.000 0.202 0.000 1.012 224 I HN -0.048 nan 8.210 nan 0.000 0.421 225 K N 2.112 122.605 120.400 0.154 0.000 2.032 225 K HA -0.090 4.229 4.320 -0.002 0.000 0.209 225 K C -0.515 176.136 176.600 0.085 0.000 1.048 225 K CA 2.056 58.420 56.287 0.127 0.000 0.927 225 K CB -0.906 31.659 32.500 0.108 0.000 0.712 225 K HN 0.307 nan 8.250 nan 0.000 0.441 226 P HA -0.113 nan 4.420 nan 0.000 0.216 226 P C 0.856 178.207 177.300 0.085 0.000 1.150 226 P CA 1.503 64.647 63.100 0.074 0.000 0.837 226 P CB 0.032 31.789 31.700 0.094 0.000 0.786 227 T N -0.991 113.643 114.554 0.132 0.000 2.857 227 T HA -0.056 4.293 4.350 -0.002 0.000 0.266 227 T C 1.868 176.628 174.700 0.100 0.000 1.048 227 T CA 1.415 63.595 62.100 0.132 0.000 1.139 227 T CB -0.830 68.159 68.868 0.201 0.000 0.874 227 T HN 0.028 nan 8.240 nan 0.000 0.455 228 A N 1.513 124.405 122.820 0.119 0.000 1.858 228 A HA 0.012 4.331 4.320 -0.002 0.000 0.216 228 A C 2.283 179.908 177.584 0.069 0.000 1.190 228 A CA 1.215 53.344 52.037 0.154 0.000 0.617 228 A CB -0.916 18.230 19.000 0.242 0.000 0.827 228 A HN 0.459 nan 8.150 nan 0.000 0.443 229 L N -0.713 120.461 121.223 -0.081 0.000 2.042 229 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 229 L C 3.089 179.906 176.870 -0.089 0.000 1.076 229 L CA 1.114 55.833 54.840 -0.201 0.000 0.749 229 L CB -0.607 41.321 42.059 -0.218 0.000 0.893 229 L HN 0.451 nan 8.230 nan 0.000 0.432 230 A N 0.002 122.800 122.820 -0.038 0.000 1.902 230 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 230 A C 2.115 179.630 177.584 -0.115 0.000 1.181 230 A CA 1.811 53.811 52.037 -0.062 0.000 0.623 230 A CB -0.614 18.390 19.000 0.006 0.000 0.818 230 A HN 0.475 nan 8.150 nan 0.000 0.443 231 N N -0.043 118.688 118.700 0.052 0.000 2.142 231 N HA -0.113 4.626 4.740 -0.002 0.000 0.186 231 N C 1.777 177.414 175.510 0.212 0.000 1.023 231 N CA 1.581 54.751 53.050 0.201 0.000 0.852 231 N CB -0.184 38.546 38.487 0.405 0.000 0.998 231 N HN 0.282 nan 8.380 nan 0.000 0.424 232 V N 1.643 121.666 119.914 0.181 0.000 2.261 232 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 232 V C 2.512 178.679 176.094 0.122 0.000 1.047 232 V CA 1.523 63.944 62.300 0.202 0.000 1.015 232 V CB -0.419 31.497 31.823 0.154 0.000 0.642 232 V HN 0.196 nan 8.190 nan 0.000 0.446 233 R N 0.937 121.430 120.500 -0.011 0.000 2.081 233 R HA -0.084 4.254 4.340 -0.002 0.000 0.235 233 R C 2.142 178.389 176.300 -0.088 0.000 1.131 233 R CA 1.942 58.021 56.100 -0.035 0.000 0.960 233 R CB -1.016 29.228 30.300 -0.093 0.000 0.856 233 R HN 0.452 nan 8.270 nan 0.000 0.436 234 A N -0.758 121.856 122.820 -0.343 0.000 1.933 234 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 234 A C 1.986 179.298 177.584 -0.453 0.000 1.175 234 A CA 1.354 52.997 52.037 -0.657 0.000 0.628 234 A CB -0.655 17.311 19.000 -1.723 0.000 0.814 234 A HN 0.367 nan 8.150 nan 0.000 0.444 235 F N -2.211 117.674 119.950 -0.108 0.000 2.293 235 F HA 0.007 4.533 4.527 -0.002 0.000 0.297 235 F C 2.086 177.932 175.800 0.078 0.000 1.089 235 F CA 0.705 58.737 58.000 0.052 0.000 1.377 235 F CB -0.810 38.287 39.000 0.162 0.000 1.051 235 F HN 0.422 nan 8.300 nan 0.000 0.511 236 Y N 1.296 121.683 120.300 0.145 0.000 2.207 236 Y HA -0.259 4.290 4.550 -0.002 0.000 0.287 236 Y C 2.595 178.515 175.900 0.033 0.000 1.156 236 Y CA 2.044 60.193 58.100 0.082 0.000 1.182 236 Y CB -0.842 37.630 38.460 0.020 0.000 0.979 236 Y HN 0.100 nan 8.280 nan 0.000 0.521 237 T N -2.770 111.757 114.554 -0.045 0.000 3.129 237 T HA 0.131 4.480 4.350 -0.002 0.000 0.251 237 T C 1.545 176.177 174.700 -0.113 0.000 1.117 237 T CA 0.521 62.534 62.100 -0.146 0.000 1.034 237 T CB -0.074 68.750 68.868 -0.073 0.000 0.968 237 T HN 0.357 nan 8.240 nan 0.000 0.526 238 R N -0.440 120.032 120.500 -0.046 0.000 2.369 238 R HA 0.452 4.791 4.340 -0.002 0.000 0.210 238 R C 0.166 176.485 176.300 0.033 0.000 0.881 238 R CA -0.176 55.920 56.100 -0.006 0.000 1.031 238 R CB 0.361 30.675 30.300 0.023 0.000 1.184 238 R HN 0.318 nan 8.270 nan 0.000 0.581 239 L N 2.969 124.232 121.223 0.067 0.000 2.375 239 L HA 0.218 4.557 4.340 -0.002 0.000 0.271 239 L C 0.218 177.082 176.870 -0.011 0.000 1.107 239 L CA -0.616 54.261 54.840 0.063 0.000 0.806 239 L CB 0.871 43.000 42.059 0.116 0.000 1.146 239 L HN 0.077 nan 8.230 nan 0.000 0.447 240 K N 2.653 123.044 120.400 -0.014 0.000 2.436 240 K HA 0.103 4.421 4.320 -0.002 0.000 0.275 240 K C -1.891 174.691 176.600 -0.029 0.000 0.999 240 K CA -1.123 55.142 56.287 -0.036 0.000 0.980 240 K CB 0.387 32.863 32.500 -0.041 0.000 0.919 240 K HN 0.311 nan 8.250 nan 0.000 0.484 241 P HA -0.197 nan 4.420 nan 0.000 0.220 241 P C 0.206 177.506 177.300 0.000 0.000 1.144 241 P CA 1.349 64.435 63.100 -0.023 0.000 0.800 241 P CB 0.221 31.903 31.700 -0.031 0.000 0.772 242 E N -0.028 120.164 120.200 -0.014 0.000 2.268 242 E HA -0.015 4.334 4.350 -0.002 0.000 0.195 242 E C 0.954 177.550 176.600 -0.007 0.000 0.995 242 E CA 0.528 56.917 56.400 -0.019 0.000 0.836 242 E CB -0.567 29.113 29.700 -0.033 0.000 0.763 242 E HN 0.405 nan 8.360 nan 0.000 0.491 243 I N 2.044 122.625 120.570 0.018 0.000 2.297 243 I HA 0.083 4.252 4.170 -0.002 0.000 0.291 243 I C 0.411 176.597 176.117 0.114 0.000 1.033 243 I CA -0.378 60.955 61.300 0.054 0.000 1.253 243 I CB 0.761 38.792 38.000 0.051 0.000 1.396 243 I HN -0.021 nan 8.210 nan 0.000 0.476 244 Q N 5.560 125.440 119.800 0.133 0.000 2.308 244 Q HA 0.624 4.963 4.340 -0.002 0.000 0.207 244 Q C -0.659 175.565 176.000 0.375 0.000 1.035 244 Q CA -0.590 55.353 55.803 0.233 0.000 1.008 244 Q CB 1.876 30.704 28.738 0.149 0.000 1.168 244 Q HN 0.534 nan 8.270 nan 0.000 0.565 245 I N 0.845 121.662 120.570 0.411 0.000 2.545 245 I HA 0.387 4.556 4.170 -0.002 0.000 0.292 245 I C -0.823 175.442 176.117 0.247 0.000 1.040 245 I CA -0.610 60.903 61.300 0.355 0.000 1.068 245 I CB 1.784 39.969 38.000 0.309 0.000 1.251 245 I HN 0.381 nan 8.210 nan 0.000 0.424 246 I N 4.298 124.973 120.570 0.175 0.000 2.354 246 I HA 0.405 4.574 4.170 -0.002 0.000 0.292 246 I C 0.518 176.651 176.117 0.026 0.000 0.989 246 I CA -0.403 60.862 61.300 -0.060 0.000 1.188 246 I CB 1.728 39.606 38.000 -0.204 0.000 1.342 246 I HN 0.638 nan 8.210 nan 0.000 0.457 247 G N 3.992 112.772 108.800 -0.033 0.000 2.322 247 G HA2 0.594 4.553 3.960 -0.002 0.000 0.309 247 G HA3 0.594 4.553 3.960 -0.002 0.000 0.309 247 G C -0.588 174.191 174.900 -0.202 0.000 1.121 247 G CA -0.128 44.982 45.100 0.016 0.000 0.886 247 G HN 0.519 nan 8.290 nan 0.000 0.447 248 T N 0.171 114.687 114.554 -0.063 0.000 2.881 248 T HA 0.768 5.117 4.350 -0.002 0.000 0.290 248 T C -0.023 174.712 174.700 0.058 0.000 1.000 248 T CA 0.104 62.164 62.100 -0.067 0.000 0.978 248 T CB 1.858 70.730 68.868 0.007 0.000 0.997 248 T HN 1.603 nan 8.240 nan 0.000 0.443 249 G N 0.526 109.358 108.800 0.053 0.000 2.693 249 G HA2 0.452 4.411 3.960 -0.002 0.000 0.290 249 G HA3 0.452 4.411 3.960 -0.002 0.000 0.290 249 G C 0.534 175.566 174.900 0.221 0.000 1.378 249 G CA -0.003 45.196 45.100 0.165 0.000 1.120 249 G HN 1.462 nan 8.290 nan 0.000 0.609 250 G N 0.319 109.212 108.800 0.156 0.000 2.179 250 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.257 250 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.257 250 G C 0.529 175.513 174.900 0.140 0.000 1.010 250 G CA 0.651 45.839 45.100 0.146 0.000 0.736 250 G HN 1.450 nan 8.290 nan 0.000 0.513 251 I N 0.628 121.263 120.570 0.108 0.000 2.337 251 I HA 0.362 4.531 4.170 -0.002 0.000 0.291 251 I C 1.192 177.338 176.117 0.047 0.000 1.046 251 I CA 0.474 61.833 61.300 0.099 0.000 1.324 251 I CB 1.038 39.077 38.000 0.065 0.000 1.409 251 I HN 0.512 nan 8.210 nan 0.000 0.494 252 E N 3.453 123.678 120.200 0.042 0.000 2.653 252 E HA 0.094 4.443 4.350 -0.002 0.000 0.218 252 E C 0.007 176.595 176.600 -0.020 0.000 0.911 252 E CA -0.211 56.183 56.400 -0.010 0.000 1.355 252 E CB 0.756 30.449 29.700 -0.012 0.000 1.314 252 E HN 0.586 nan 8.360 nan 0.000 0.686 253 T N -3.436 111.131 114.554 0.022 0.000 2.887 253 T HA 0.552 4.901 4.350 -0.002 0.000 0.292 253 T C 1.155 175.897 174.700 0.071 0.000 1.087 253 T CA -0.333 61.777 62.100 0.017 0.000 1.009 253 T CB 1.334 70.214 68.868 0.020 0.000 1.203 253 T HN -0.004 nan 8.240 nan 0.000 0.518 254 G N -0.549 108.290 108.800 0.064 0.000 2.432 254 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.219 254 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.219 254 G C 1.224 176.235 174.900 0.185 0.000 1.135 254 G CA 1.013 46.197 45.100 0.140 0.000 0.767 254 G HN 0.846 nan 8.290 nan 0.000 0.550 255 Q N 0.211 120.084 119.800 0.121 0.000 2.084 255 Q HA -0.131 4.207 4.340 -0.002 0.000 0.202 255 Q C 1.884 178.020 176.000 0.226 0.000 0.978 255 Q CA 1.535 57.427 55.803 0.147 0.000 0.844 255 Q CB -0.108 28.672 28.738 0.070 0.000 0.898 255 Q HN 0.368 nan 8.270 nan 0.000 0.426 256 D N 0.286 120.798 120.400 0.187 0.000 2.117 256 D HA -0.149 4.489 4.640 -0.002 0.000 0.197 256 D C 1.712 178.195 176.300 0.306 0.000 0.987 256 D CA 1.308 55.438 54.000 0.217 0.000 0.829 256 D CB -0.197 40.715 40.800 0.187 0.000 0.961 256 D HN 0.390 nan 8.370 nan 0.000 0.460 257 A N 0.691 123.698 122.820 0.312 0.000 1.877 257 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 257 A C 2.104 179.884 177.584 0.327 0.000 1.186 257 A CA 0.992 53.231 52.037 0.338 0.000 0.620 257 A CB -1.029 18.256 19.000 0.475 0.000 0.822 257 A HN 0.220 nan 8.150 nan 0.000 0.443 258 F N 1.085 121.144 119.950 0.182 0.000 2.126 258 F HA -0.190 4.336 4.527 -0.002 0.000 0.299 258 F C 2.184 178.064 175.800 0.134 0.000 1.096 258 F CA 2.268 60.352 58.000 0.140 0.000 1.255 258 F CB -0.343 38.670 39.000 0.021 0.000 0.997 258 F HN 0.388 nan 8.300 nan 0.000 0.479 259 E N -1.142 119.129 120.200 0.118 0.000 2.077 259 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 259 E C 2.216 178.763 176.600 -0.089 0.000 0.989 259 E CA 1.362 57.743 56.400 -0.032 0.000 0.800 259 E CB -0.429 29.289 29.700 0.030 0.000 0.746 259 E HN 0.555 nan 8.360 nan 0.000 0.452 260 H N 0.371 119.430 119.070 -0.019 0.000 2.353 260 H HA -0.078 4.477 4.556 -0.002 0.000 0.300 260 H C 2.333 177.600 175.328 -0.102 0.000 1.090 260 H CA 1.119 57.144 56.048 -0.039 0.000 1.327 260 H CB 0.022 29.784 29.762 0.001 0.000 1.383 260 H HN 0.152 nan 8.280 nan 0.000 0.508 261 L N -0.010 121.239 121.223 0.044 0.000 2.056 261 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 261 L C 2.598 179.341 176.870 -0.212 0.000 1.078 261 L CA 0.390 55.218 54.840 -0.021 0.000 0.749 261 L CB -0.315 41.819 42.059 0.125 0.000 0.901 261 L HN 0.134 nan 8.230 nan 0.000 0.433 262 L N -0.564 120.522 121.223 -0.228 0.000 2.083 262 L HA -0.233 4.106 4.340 -0.002 0.000 0.209 262 L C 2.431 179.099 176.870 -0.337 0.000 1.083 262 L CA 1.645 56.314 54.840 -0.285 0.000 0.752 262 L CB -0.526 41.308 42.059 -0.375 0.000 0.899 262 L HN 0.307 nan 8.230 nan 0.000 0.433 263 C N -0.574 118.541 119.300 -0.308 0.000 2.448 263 C HA 0.321 4.780 4.460 -0.002 0.000 0.280 263 C C 1.869 176.514 174.990 -0.575 0.000 1.398 263 C CA 0.644 59.474 59.018 -0.314 0.000 1.774 263 C CB -1.154 26.461 27.740 -0.208 0.000 1.888 263 C HN 0.841 nan 8.230 nan 0.000 0.519 264 G N -0.918 107.439 108.800 -0.737 0.000 2.234 264 G HA2 0.144 4.103 3.960 -0.002 0.000 0.153 264 G HA3 0.144 4.103 3.960 -0.002 0.000 0.153 264 G C 0.044 174.735 174.900 -0.349 0.000 1.013 264 G CA 0.024 44.398 45.100 -1.210 0.000 0.712 264 G HN 0.750 nan 8.290 nan 0.000 0.491 265 A N 0.072 122.836 122.820 -0.093 0.000 2.407 265 A HA 0.729 5.048 4.320 -0.002 0.000 0.248 265 A C 1.300 178.977 177.584 0.154 0.000 1.082 265 A CA 1.424 53.514 52.037 0.088 0.000 0.785 265 A CB 0.601 19.653 19.000 0.087 0.000 1.020 265 A HN 0.488 nan 8.150 nan 0.000 0.489 266 T N 1.538 116.149 114.554 0.095 0.000 3.044 266 T HA 0.187 4.536 4.350 -0.002 0.000 0.237 266 T C 0.723 175.286 174.700 -0.229 0.000 1.001 266 T CA 0.458 62.544 62.100 -0.022 0.000 1.160 266 T CB -0.076 68.880 68.868 0.147 0.000 0.889 266 T HN 0.561 nan 8.240 nan 0.000 0.442 267 M N 1.440 120.788 119.600 -0.420 0.000 2.528 267 M HA 0.553 5.032 4.480 -0.002 0.000 0.318 267 M C -0.965 175.066 176.300 -0.447 0.000 1.195 267 M CA -0.801 54.124 55.300 -0.624 0.000 1.000 267 M CB 1.290 33.239 32.600 -1.086 0.000 1.615 267 M HN 0.094 nan 8.290 nan 0.000 0.469 268 L N 1.418 122.381 121.223 -0.433 0.000 2.386 268 L HA 0.498 4.837 4.340 -0.002 0.000 0.271 268 L C -0.456 176.305 176.870 -0.181 0.000 0.993 268 L CA -0.621 54.038 54.840 -0.302 0.000 0.819 268 L CB 2.177 44.055 42.059 -0.302 0.000 1.294 268 L HN 0.598 nan 8.230 nan 0.000 0.414 269 Q N 3.407 123.120 119.800 -0.144 0.000 2.337 269 Q HA 0.636 4.975 4.340 -0.002 0.000 0.266 269 Q C -1.136 174.869 176.000 0.009 0.000 1.023 269 Q CA -0.608 55.163 55.803 -0.053 0.000 0.829 269 Q CB 3.253 31.936 28.738 -0.090 0.000 1.306 269 Q HN 0.509 nan 8.270 nan 0.000 0.449 270 I N 1.388 122.003 120.570 0.076 0.000 2.362 270 I HA 0.340 4.509 4.170 -0.002 0.000 0.289 270 I C 0.626 176.761 176.117 0.031 0.000 0.994 270 I CA -0.286 61.032 61.300 0.030 0.000 1.158 270 I CB 1.606 39.578 38.000 -0.047 0.000 1.315 270 I HN 0.823 nan 8.210 nan 0.000 0.451 271 G N 2.968 111.791 108.800 0.038 0.000 2.571 271 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.225 271 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.225 271 G C 1.099 176.049 174.900 0.084 0.000 1.731 271 G CA 0.470 45.610 45.100 0.066 0.000 0.858 271 G HN 0.457 nan 8.290 nan 0.000 0.611 272 T N 2.175 116.784 114.554 0.092 0.000 2.624 272 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 272 T C 2.689 177.442 174.700 0.088 0.000 1.041 272 T CA 2.252 64.418 62.100 0.109 0.000 1.159 272 T CB -0.573 68.351 68.868 0.094 0.000 0.863 272 T HN 0.406 nan 8.240 nan 0.000 0.434 273 A N 0.868 123.706 122.820 0.031 0.000 1.972 273 A HA -0.008 4.311 4.320 -0.002 0.000 0.219 273 A C 2.247 179.799 177.584 -0.054 0.000 1.169 273 A CA 1.391 53.418 52.037 -0.017 0.000 0.635 273 A CB -0.682 18.285 19.000 -0.055 0.000 0.810 273 A HN 0.436 nan 8.150 nan 0.000 0.446 274 L N -1.175 120.004 121.223 -0.074 0.000 2.109 274 L HA -0.120 4.218 4.340 -0.002 0.000 0.207 274 L C 2.309 179.164 176.870 -0.024 0.000 1.086 274 L CA 2.450 57.208 54.840 -0.136 0.000 0.760 274 L CB -0.786 41.184 42.059 -0.149 0.000 0.910 274 L HN 0.585 nan 8.230 nan 0.000 0.437 275 H N 0.297 119.340 119.070 -0.046 0.000 2.387 275 H HA -0.143 4.412 4.556 -0.002 0.000 0.299 275 H C 1.969 177.278 175.328 -0.031 0.000 1.090 275 H CA 1.973 57.991 56.048 -0.050 0.000 1.332 275 H CB 0.339 30.040 29.762 -0.103 0.000 1.386 275 H HN 0.413 nan 8.280 nan 0.000 0.516 276 K N -0.063 120.445 120.400 0.181 0.000 2.116 276 K HA -0.069 4.250 4.320 -0.002 0.000 0.203 276 K C 2.152 178.770 176.600 0.030 0.000 1.052 276 K CA 1.105 57.464 56.287 0.121 0.000 0.952 276 K CB 0.246 32.795 32.500 0.082 0.000 0.729 276 K HN 0.311 nan 8.250 nan 0.000 0.446 277 E N -0.179 120.007 120.200 -0.024 0.000 2.307 277 E HA 0.053 4.402 4.350 -0.002 0.000 0.195 277 E C 0.209 176.758 176.600 -0.085 0.000 0.975 277 E CA 0.407 56.768 56.400 -0.065 0.000 0.878 277 E CB 0.565 30.203 29.700 -0.105 0.000 0.845 277 E HN 0.293 nan 8.360 nan 0.000 0.488 278 G N 0.577 109.314 108.800 -0.104 0.000 2.712 278 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.683 278 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.683 278 G C -2.169 172.600 174.900 -0.218 0.000 1.320 278 G CA -0.409 44.615 45.100 -0.126 0.000 0.847 278 G HN 0.036 nan 8.290 nan 0.000 0.553 279 P HA 0.028 nan 4.420 nan 0.000 0.226 279 P C 1.916 179.194 177.300 -0.038 0.000 1.146 279 P CA 2.197 65.220 63.100 -0.128 0.000 0.773 279 P CB 0.003 31.617 31.700 -0.143 0.000 0.772 280 A N -0.622 122.144 122.820 -0.090 0.000 2.121 280 A HA -0.144 4.174 4.320 -0.002 0.000 0.218 280 A C 2.061 179.569 177.584 -0.126 0.000 1.154 280 A CA 0.707 52.704 52.037 -0.067 0.000 0.679 280 A CB -1.526 17.437 19.000 -0.061 0.000 0.795 280 A HN 0.223 nan 8.150 nan 0.000 0.458 281 I N -1.423 118.994 120.570 -0.255 0.000 2.264 281 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 281 I C 1.981 177.856 176.117 -0.403 0.000 1.111 281 I CA 1.586 62.670 61.300 -0.361 0.000 1.382 281 I CB -0.146 37.563 38.000 -0.485 0.000 1.060 281 I HN 0.354 nan 8.210 nan 0.000 0.418 282 F N 1.212 121.045 119.950 -0.194 0.000 2.134 282 F HA -0.262 4.264 4.527 -0.002 0.000 0.299 282 F C 2.242 177.909 175.800 -0.222 0.000 1.097 282 F CA 1.990 59.840 58.000 -0.251 0.000 1.264 282 F CB -1.028 37.880 39.000 -0.153 0.000 1.001 282 F HN 0.217 nan 8.300 nan 0.000 0.479 283 D N -0.110 120.312 120.400 0.037 0.000 2.117 283 D HA -0.189 4.450 4.640 -0.002 0.000 0.197 283 D C 2.392 178.662 176.300 -0.050 0.000 0.987 283 D CA 1.235 55.236 54.000 0.003 0.000 0.829 283 D CB -0.074 40.730 40.800 0.007 0.000 0.961 283 D HN 0.134 nan 8.370 nan 0.000 0.460 284 R N -0.030 120.414 120.500 -0.093 0.000 2.062 284 R HA -0.030 4.309 4.340 -0.002 0.000 0.231 284 R C 2.524 178.750 176.300 -0.123 0.000 1.136 284 R CA 1.107 57.149 56.100 -0.098 0.000 0.948 284 R CB -0.517 29.718 30.300 -0.109 0.000 0.845 284 R HN 0.304 nan 8.270 nan 0.000 0.430 285 I N 0.664 121.102 120.570 -0.221 0.000 2.493 285 I HA -0.221 3.948 4.170 -0.002 0.000 0.254 285 I C 1.872 177.850 176.117 -0.231 0.000 1.160 285 I CA 1.038 62.172 61.300 -0.277 0.000 1.445 285 I CB 0.095 37.809 38.000 -0.477 0.000 1.086 285 I HN 0.313 nan 8.210 nan 0.000 0.433 286 I N 0.585 121.025 120.570 -0.215 0.000 2.252 286 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 286 I C 2.377 178.535 176.117 0.069 0.000 1.102 286 I CA 1.375 62.687 61.300 0.021 0.000 1.385 286 I CB -0.275 37.766 38.000 0.069 0.000 1.064 286 I HN 0.112 nan 8.210 nan 0.000 0.414 287 K N 0.530 120.939 120.400 0.016 0.000 2.057 287 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 287 K C 1.988 178.602 176.600 0.024 0.000 1.049 287 K CA 1.405 57.706 56.287 0.024 0.000 0.931 287 K CB -0.106 32.395 32.500 0.003 0.000 0.714 287 K HN 0.351 nan 8.250 nan 0.000 0.440 288 E N 0.659 120.864 120.200 0.008 0.000 2.077 288 E HA -0.200 4.148 4.350 -0.002 0.000 0.193 288 E C 1.966 178.593 176.600 0.044 0.000 0.989 288 E CA 0.861 57.267 56.400 0.011 0.000 0.800 288 E CB -0.054 29.644 29.700 -0.004 0.000 0.746 288 E HN 0.093 nan 8.360 nan 0.000 0.452 289 L N 1.663 122.955 121.223 0.115 0.000 2.056 289 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 289 L C 1.860 178.815 176.870 0.142 0.000 1.078 289 L CA 1.822 56.773 54.840 0.185 0.000 0.749 289 L CB -0.248 42.027 42.059 0.360 0.000 0.901 289 L HN 0.030 nan 8.230 nan 0.000 0.433 290 E N -0.669 119.613 120.200 0.136 0.000 2.110 290 E HA -0.284 4.065 4.350 -0.002 0.000 0.193 290 E C 2.027 178.660 176.600 0.056 0.000 0.988 290 E CA 1.288 57.757 56.400 0.114 0.000 0.804 290 E CB -0.052 29.710 29.700 0.104 0.000 0.745 290 E HN 0.635 nan 8.360 nan 0.000 0.458 291 E N 0.815 121.029 120.200 0.023 0.000 2.077 291 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 291 E C 2.042 178.604 176.600 -0.064 0.000 0.989 291 E CA 0.808 57.198 56.400 -0.017 0.000 0.800 291 E CB 0.017 29.703 29.700 -0.023 0.000 0.746 291 E HN 0.210 nan 8.360 nan 0.000 0.452 292 I N 0.390 120.901 120.570 -0.098 0.000 2.179 292 I HA -0.319 3.850 4.170 -0.002 0.000 0.242 292 I C 2.558 178.535 176.117 -0.233 0.000 1.088 292 I CA 1.171 62.330 61.300 -0.236 0.000 1.357 292 I CB -0.217 37.560 38.000 -0.371 0.000 1.051 292 I HN 0.264 nan 8.210 nan 0.000 0.409 293 M N 0.081 119.633 119.600 -0.079 0.000 2.159 293 M HA -0.208 4.271 4.480 -0.002 0.000 0.263 293 M C 2.009 178.312 176.300 0.006 0.000 1.063 293 M CA 1.617 56.954 55.300 0.063 0.000 1.110 293 M CB -0.549 32.201 32.600 0.251 0.000 1.374 293 M HN 0.261 nan 8.290 nan 0.000 0.411 294 N N 0.366 119.060 118.700 -0.009 0.000 2.084 294 N HA -0.156 4.583 4.740 -0.002 0.000 0.190 294 N C 1.656 177.118 175.510 -0.080 0.000 1.030 294 N CA 1.344 54.382 53.050 -0.021 0.000 0.849 294 N CB -0.382 38.099 38.487 -0.009 0.000 1.012 294 N HN 0.501 nan 8.380 nan 0.000 0.423 295 Q N 0.454 120.184 119.800 -0.117 0.000 2.170 295 Q HA -0.054 4.285 4.340 -0.002 0.000 0.203 295 Q C 1.286 177.163 176.000 -0.205 0.000 0.976 295 Q CA 1.118 56.836 55.803 -0.143 0.000 0.858 295 Q CB -0.021 28.628 28.738 -0.149 0.000 0.907 295 Q HN 0.340 nan 8.270 nan 0.000 0.433 296 K N -0.853 119.359 120.400 -0.314 0.000 2.426 296 K HA 0.086 4.405 4.320 -0.002 0.000 0.193 296 K C 0.724 177.002 176.600 -0.537 0.000 1.028 296 K CA 0.449 56.425 56.287 -0.518 0.000 1.047 296 K CB 0.631 32.618 32.500 -0.855 0.000 0.821 296 K HN 0.308 nan 8.250 nan 0.000 0.513 297 G N 1.262 109.898 108.800 -0.274 0.000 2.176 297 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.252 297 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.252 297 G C -0.605 174.317 174.900 0.037 0.000 1.024 297 G CA -0.129 44.905 45.100 -0.111 0.000 0.755 297 G HN 0.150 nan 8.290 nan 0.000 0.507 298 Y N -0.203 120.150 120.300 0.088 0.000 2.323 298 Y HA 0.526 5.075 4.550 -0.002 0.000 0.331 298 Y C 1.435 177.426 175.900 0.152 0.000 1.092 298 Y CA -1.013 57.187 58.100 0.167 0.000 1.150 298 Y CB 1.407 40.033 38.460 0.278 0.000 1.200 298 Y HN 0.249 nan 8.280 nan 0.000 0.472 299 Q N 1.129 121.115 119.800 0.310 0.000 2.280 299 Q HA 0.176 4.515 4.340 -0.002 0.000 0.228 299 Q C -0.149 175.952 176.000 0.168 0.000 0.857 299 Q CA 0.145 56.066 55.803 0.197 0.000 0.939 299 Q CB 0.877 29.697 28.738 0.137 0.000 1.114 299 Q HN 0.647 nan 8.270 nan 0.000 0.514 300 S N -1.606 114.198 115.700 0.172 0.000 2.570 300 S HA 0.357 4.825 4.470 -0.002 0.000 0.270 300 S C 0.387 174.995 174.600 0.014 0.000 1.149 300 S CA -0.719 57.535 58.200 0.090 0.000 0.837 300 S CB 0.704 63.924 63.200 0.034 0.000 1.124 300 S HN 0.145 nan 8.310 nan 0.000 0.465 301 I N 1.679 122.191 120.570 -0.097 0.000 2.454 301 I HA -0.111 4.058 4.170 -0.002 0.000 0.254 301 I C 2.750 178.490 176.117 -0.629 0.000 1.156 301 I CA 1.501 62.529 61.300 -0.452 0.000 1.433 301 I CB -0.612 37.207 38.000 -0.302 0.000 1.082 301 I HN 0.859 nan 8.210 nan 0.000 0.432 302 A N 0.378 123.011 122.820 -0.312 0.000 2.070 302 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 302 A C 1.829 179.280 177.584 -0.221 0.000 1.159 302 A CA 1.694 53.594 52.037 -0.228 0.000 0.656 302 A CB -0.460 18.469 19.000 -0.119 0.000 0.800 302 A HN 0.332 nan 8.150 nan 0.000 0.453 303 D N -0.644 119.613 120.400 -0.237 0.000 2.178 303 D HA -0.123 4.516 4.640 -0.002 0.000 0.201 303 D C 1.166 177.315 176.300 -0.252 0.000 0.980 303 D CA 1.803 55.693 54.000 -0.183 0.000 0.842 303 D CB -0.210 40.505 40.800 -0.142 0.000 0.948 303 D HN 0.766 nan 8.370 nan 0.000 0.472 304 F N -2.340 117.379 119.950 -0.385 0.000 2.856 304 F HA 0.240 4.766 4.527 -0.002 0.000 0.338 304 F C 0.469 176.137 175.800 -0.220 0.000 1.100 304 F CA -0.797 57.000 58.000 -0.338 0.000 1.150 304 F CB -0.856 37.858 39.000 -0.477 0.000 1.101 304 F HN -0.172 nan 8.300 nan 0.000 0.548 305 H N 2.363 121.009 119.070 -0.706 0.000 3.125 305 H HA 0.232 4.787 4.556 -0.002 0.000 0.310 305 H C 1.441 176.596 175.328 -0.288 0.000 0.980 305 H CA 1.666 57.408 56.048 -0.510 0.000 1.422 305 H CB 0.713 30.211 29.762 -0.440 0.000 1.432 305 H HN 0.723 nan 8.280 nan 0.000 0.577 306 G N 4.873 113.112 108.800 -0.935 0.000 2.175 306 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.265 306 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.265 306 G C 0.854 175.583 174.900 -0.284 0.000 0.979 306 G CA 0.692 45.302 45.100 -0.816 0.000 0.663 306 G HN 0.687 nan 8.290 nan 0.000 0.533 307 K N -0.268 120.025 120.400 -0.178 0.000 2.745 307 K HA 0.331 4.650 4.320 -0.002 0.000 0.223 307 K C 0.787 177.368 176.600 -0.031 0.000 1.057 307 K CA -0.563 55.695 56.287 -0.049 0.000 1.217 307 K CB 0.188 32.691 32.500 0.005 0.000 0.993 307 K HN 0.353 nan 8.250 nan 0.000 0.478 308 L N 1.936 123.115 121.223 -0.074 0.000 2.513 308 L HA -0.013 4.326 4.340 -0.002 0.000 0.272 308 L C -0.378 176.485 176.870 -0.012 0.000 1.187 308 L CA 0.632 55.441 54.840 -0.052 0.000 0.895 308 L CB 0.194 42.203 42.059 -0.083 0.000 1.147 308 L HN 0.005 nan 8.230 nan 0.000 0.483 309 K N 3.335 123.739 120.400 0.007 0.000 2.143 309 K HA 0.439 4.757 4.320 -0.002 0.000 0.272 309 K C -0.063 176.543 176.600 0.009 0.000 1.001 309 K CA -0.531 55.766 56.287 0.016 0.000 0.915 309 K CB 1.178 33.695 32.500 0.029 0.000 1.047 309 K HN 0.666 nan 8.250 nan 0.000 0.458 310 S N 1.515 117.220 115.700 0.008 0.000 2.672 310 S HA 0.427 4.895 4.470 -0.002 0.000 0.276 310 S C 0.123 174.728 174.600 0.009 0.000 1.207 310 S CA -0.808 57.395 58.200 0.005 0.000 1.002 310 S CB 0.609 63.810 63.200 0.002 0.000 0.998 310 S HN 0.329 nan 8.310 nan 0.000 0.542 311 L N 0.000 121.227 121.223 0.007 0.000 2.949 311 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 311 L CA 0.000 54.846 54.840 0.009 0.000 0.813 311 L CB 0.000 42.064 42.059 0.009 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502