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_B 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 0.112 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 2.413 123.703 121.223 0.113 0.000 2.653 2 L HA 0.271 4.619 4.340 0.012 0.000 0.231 2 L C 0.154 177.063 176.870 0.065 0.000 1.153 2 L CA -0.255 54.646 54.840 0.102 0.000 0.933 2 L CB -0.776 41.371 42.059 0.147 0.000 1.175 2 L HN 0.472 nan 8.230 nan 0.000 0.473 3 N N -0.018 118.720 118.700 0.064 0.000 2.357 3 N HA 0.041 4.789 4.740 0.012 0.000 0.257 3 N C -0.367 175.169 175.510 0.042 0.000 1.250 3 N CA 0.292 53.378 53.050 0.059 0.000 0.862 3 N CB 0.362 38.877 38.487 0.046 0.000 1.066 3 N HN -0.092 nan 8.380 nan 0.000 0.468 4 T N 1.154 115.758 114.554 0.082 0.000 2.900 4 T HA 0.405 4.763 4.350 0.012 0.000 0.295 4 T C -0.734 174.075 174.700 0.183 0.000 1.044 4 T CA -0.691 61.459 62.100 0.085 0.000 0.995 4 T CB 1.705 70.604 68.868 0.051 0.000 1.072 4 T HN 0.518 nan 8.240 nan 0.000 0.473 5 T N 2.942 117.583 114.554 0.144 0.000 2.786 5 T HA 0.672 5.030 4.350 0.012 0.000 0.283 5 T C -1.414 173.453 174.700 0.278 0.000 0.992 5 T CA -0.439 61.767 62.100 0.176 0.000 0.954 5 T CB 0.280 69.184 68.868 0.060 0.000 0.934 5 T HN 0.474 nan 8.240 nan 0.000 0.440 6 F N 2.416 122.504 119.950 0.230 0.000 2.588 6 F HA 0.535 5.065 4.527 0.005 0.000 0.314 6 F C 0.208 176.151 175.800 0.239 0.000 1.134 6 F CA -0.474 57.645 58.000 0.197 0.000 0.961 6 F CB 1.194 40.277 39.000 0.138 0.000 1.239 6 F HN 0.799 nan 8.300 nan 0.000 0.448 7 A N 4.379 126.905 122.820 -0.490 0.000 2.745 7 A HA -0.283 4.044 4.320 0.012 0.000 0.296 7 A C 0.821 178.360 177.584 -0.075 0.000 1.500 7 A CA 1.232 53.093 52.037 -0.294 0.000 0.766 7 A CB -2.317 16.538 19.000 -0.240 0.000 1.030 7 A HN 1.362 nan 8.150 nan 0.000 0.489 8 N N -3.835 114.833 118.700 -0.052 0.000 2.741 8 N HA -0.212 4.535 4.740 0.012 0.000 0.251 8 N C 0.095 175.578 175.510 -0.046 0.000 1.112 8 N CA 1.829 54.854 53.050 -0.041 0.000 0.750 8 N CB -1.676 36.776 38.487 -0.059 0.000 1.119 8 N HN 2.081 nan 8.380 nan 0.000 0.561 9 A N -0.070 122.743 122.820 -0.011 0.000 2.380 9 A HA 0.688 5.015 4.320 0.012 0.000 0.315 9 A C -0.039 177.409 177.584 -0.226 0.000 1.101 9 A CA -0.660 51.270 52.037 -0.179 0.000 0.771 9 A CB 1.748 20.573 19.000 -0.291 0.000 1.287 9 A HN 0.066 nan 8.150 nan 0.000 0.436 10 K N 0.856 121.031 120.400 -0.376 0.000 2.206 10 K HA 0.601 4.928 4.320 0.012 0.000 0.264 10 K C -1.724 174.598 176.600 -0.463 0.000 0.967 10 K CA 0.033 56.177 56.287 -0.239 0.000 0.844 10 K CB 1.391 33.815 32.500 -0.128 0.000 1.099 10 K HN 0.533 nan 8.250 nan 0.000 0.441 11 F N -0.246 119.725 119.950 0.035 0.000 2.546 11 F HA 0.300 4.844 4.527 0.029 0.000 0.320 11 F C 1.175 176.985 175.800 0.017 0.000 1.076 11 F CA -0.813 57.203 58.000 0.028 0.000 0.928 11 F CB 1.661 40.673 39.000 0.020 0.000 1.189 11 F HN 0.626 nan 8.300 nan 0.000 0.465 12 A N 2.011 124.948 122.820 0.195 0.000 1.972 12 A HA -0.037 4.290 4.320 0.012 0.000 0.219 12 A C 0.316 177.979 177.584 0.131 0.000 1.169 12 A CA 1.952 54.066 52.037 0.128 0.000 0.635 12 A CB -0.915 18.149 19.000 0.107 0.000 0.810 12 A HN 0.883 nan 8.150 nan 0.000 0.446 13 N N -3.735 115.051 118.700 0.142 0.000 2.927 13 N HA 0.377 5.124 4.740 0.012 0.000 0.248 13 N C -2.882 172.611 175.510 -0.028 0.000 1.443 13 N CA -1.194 51.916 53.050 0.099 0.000 0.870 13 N CB 0.979 39.600 38.487 0.223 0.000 1.444 13 N HN -0.181 nan 8.380 nan 0.000 0.519 14 P HA 0.162 nan 4.420 nan 0.000 0.249 14 P C -0.742 176.252 177.300 -0.510 0.000 1.229 14 P CA 0.262 63.098 63.100 -0.440 0.000 0.788 14 P CB -0.058 31.340 31.700 -0.503 0.000 1.072 15 F N 1.103 120.997 119.950 -0.094 0.000 2.443 15 F HA 0.370 4.898 4.527 0.003 0.000 0.353 15 F C 1.258 176.964 175.800 -0.156 0.000 1.101 15 F CA 0.161 58.141 58.000 -0.033 0.000 1.226 15 F CB 0.338 39.452 39.000 0.190 0.000 1.140 15 F HN -0.229 nan 8.300 nan 0.000 0.557 16 M N 2.459 122.133 119.600 0.123 0.000 2.664 16 M HA 0.319 4.807 4.480 0.012 0.000 0.279 16 M C -0.840 175.609 176.300 0.249 0.000 1.275 16 M CA -1.184 54.100 55.300 -0.027 0.000 0.829 16 M CB 2.246 34.675 32.600 -0.285 0.000 1.727 16 M HN 0.558 nan 8.290 nan 0.000 0.459 17 N N 0.933 119.767 118.700 0.224 0.000 2.493 17 N HA 0.582 5.329 4.740 0.012 0.000 0.275 17 N C -1.066 174.500 175.510 0.093 0.000 1.186 17 N CA -0.468 52.739 53.050 0.262 0.000 0.978 17 N CB 1.071 39.704 38.487 0.243 0.000 1.184 17 N HN 0.710 nan 8.380 nan 0.000 0.487 18 A N 0.493 123.358 122.820 0.075 0.000 2.316 18 A HA 0.305 4.632 4.320 0.012 0.000 0.284 18 A C 0.469 178.079 177.584 0.043 0.000 1.115 18 A CA -0.637 51.421 52.037 0.035 0.000 0.812 18 A CB 0.162 19.187 19.000 0.041 0.000 1.064 18 A HN 0.756 nan 8.150 nan 0.000 0.489 19 S N 0.521 116.238 115.700 0.028 0.000 2.552 19 S HA 0.405 4.883 4.470 0.012 0.000 0.289 19 S C 1.432 176.044 174.600 0.020 0.000 1.304 19 S CA 1.237 59.449 58.200 0.020 0.000 1.063 19 S CB -0.094 63.113 63.200 0.013 0.000 0.848 19 S HN 2.429 nan 8.310 nan 0.000 0.499 20 G N 2.698 111.501 108.800 0.005 0.000 2.213 20 G HA2 -0.201 3.766 3.960 0.012 0.000 0.236 20 G HA3 -0.201 3.766 3.960 0.012 0.000 0.236 20 G C -0.083 174.837 174.900 0.033 0.000 0.991 20 G CA 0.019 45.125 45.100 0.010 0.000 0.629 20 G HN 1.096 nan 8.290 nan 0.000 0.517 21 V N 0.237 120.186 119.914 0.058 0.000 2.384 21 V HA 0.640 4.767 4.120 0.012 0.000 0.287 21 V C 0.762 176.923 176.094 0.112 0.000 1.020 21 V CA 0.321 62.669 62.300 0.080 0.000 0.850 21 V CB 1.192 33.082 31.823 0.111 0.000 0.987 21 V HN 0.670 nan 8.190 nan 0.000 0.436 22 H N 3.015 122.043 119.070 -0.070 0.000 2.770 22 H HA -0.219 4.345 4.556 0.013 0.000 0.309 22 H C 0.585 175.896 175.328 -0.028 0.000 1.206 22 H CA 0.980 56.986 56.048 -0.069 0.000 1.147 22 H CB -0.687 29.044 29.762 -0.051 0.000 1.422 22 H HN 1.001 nan 8.280 nan 0.000 0.420 23 C N -2.045 117.262 119.300 0.012 0.000 3.607 23 C HA 0.357 4.825 4.460 0.012 0.000 0.304 23 C C 1.624 176.638 174.990 0.040 0.000 2.634 23 C CA -0.166 58.878 59.018 0.043 0.000 1.594 23 C CB -1.222 26.564 27.740 0.077 0.000 3.304 23 C HN 0.583 nan 8.230 nan 0.000 0.392 24 M N 3.225 122.831 119.600 0.010 0.000 2.248 24 M HA 0.184 4.671 4.480 0.012 0.000 0.265 24 M C 1.050 177.446 176.300 0.159 0.000 1.079 24 M CA 2.381 57.725 55.300 0.074 0.000 1.150 24 M CB 0.035 32.624 32.600 -0.018 0.000 1.366 24 M HN 0.619 nan 8.290 nan 0.000 0.433 25 T N -2.536 112.049 114.554 0.052 0.000 2.949 25 T HA 0.436 4.793 4.350 0.012 0.000 0.287 25 T C 1.103 175.804 174.700 0.002 0.000 1.034 25 T CA -0.774 61.368 62.100 0.069 0.000 1.018 25 T CB 0.758 69.617 68.868 -0.015 0.000 1.135 25 T HN 0.251 nan 8.240 nan 0.000 0.532 26 I N 0.403 120.950 120.570 -0.038 0.000 2.264 26 I HA -0.146 4.031 4.170 0.012 0.000 0.248 26 I C 2.821 178.831 176.117 -0.178 0.000 1.111 26 I CA 1.677 62.778 61.300 -0.332 0.000 1.382 26 I CB -0.299 37.530 38.000 -0.286 0.000 1.060 26 I HN 0.893 nan 8.210 nan 0.000 0.418 27 E N 1.025 121.179 120.200 -0.077 0.000 2.077 27 E HA -0.267 4.091 4.350 0.012 0.000 0.193 27 E C 1.655 178.221 176.600 -0.056 0.000 0.989 27 E CA 1.633 58.003 56.400 -0.050 0.000 0.800 27 E CB 0.083 29.759 29.700 -0.041 0.000 0.746 27 E HN 0.421 nan 8.360 nan 0.000 0.452 28 D N 0.557 120.903 120.400 -0.090 0.000 2.097 28 D HA -0.165 4.483 4.640 0.012 0.000 0.195 28 D C 2.192 178.496 176.300 0.007 0.000 0.989 28 D CA 0.930 54.874 54.000 -0.094 0.000 0.827 28 D CB -0.302 40.387 40.800 -0.184 0.000 0.966 28 D HN 0.268 nan 8.370 nan 0.000 0.456 29 L N 1.030 122.206 121.223 -0.079 0.000 2.079 29 L HA -0.163 4.184 4.340 0.012 0.000 0.210 29 L C 2.408 179.155 176.870 -0.206 0.000 1.081 29 L CA 1.008 55.760 54.840 -0.147 0.000 0.752 29 L CB -0.304 41.652 42.059 -0.172 0.000 0.896 29 L HN -0.057 nan 8.230 nan 0.000 0.433 30 E N 0.205 120.353 120.200 -0.086 0.000 2.106 30 E HA -0.199 4.158 4.350 0.012 0.000 0.192 30 E C 2.061 178.624 176.600 -0.062 0.000 0.984 30 E CA 0.998 57.381 56.400 -0.029 0.000 0.806 30 E CB -0.072 29.643 29.700 0.024 0.000 0.750 30 E HN 0.566 nan 8.360 nan 0.000 0.458 31 E N 0.488 120.671 120.200 -0.027 0.000 2.106 31 E HA -0.103 4.255 4.350 0.012 0.000 0.192 31 E C 2.276 178.825 176.600 -0.085 0.000 0.984 31 E CA 0.514 56.915 56.400 0.001 0.000 0.806 31 E CB -0.034 29.752 29.700 0.143 0.000 0.750 31 E HN 0.199 nan 8.360 nan 0.000 0.458 32 L N 0.835 121.959 121.223 -0.165 0.000 2.056 32 L HA -0.169 4.178 4.340 0.012 0.000 0.207 32 L C 2.617 179.264 176.870 -0.372 0.000 1.078 32 L CA 1.113 55.782 54.840 -0.284 0.000 0.749 32 L CB -0.345 41.503 42.059 -0.351 0.000 0.901 32 L HN 0.053 nan 8.230 nan 0.000 0.433 33 K N 0.690 120.802 120.400 -0.481 0.000 2.103 33 K HA -0.175 4.152 4.320 0.012 0.000 0.207 33 K C 1.963 178.526 176.600 -0.062 0.000 1.048 33 K CA 1.425 57.579 56.287 -0.221 0.000 0.930 33 K CB -0.057 32.395 32.500 -0.082 0.000 0.716 33 K HN 0.264 nan 8.250 nan 0.000 0.444 34 A N 0.758 123.538 122.820 -0.068 0.000 2.167 34 A HA 0.011 4.338 4.320 0.012 0.000 0.214 34 A C 1.182 178.749 177.584 -0.028 0.000 1.151 34 A CA 0.726 52.747 52.037 -0.026 0.000 0.735 34 A CB -0.365 18.626 19.000 -0.015 0.000 0.802 34 A HN 0.513 nan 8.150 nan 0.000 0.467 35 S N -1.270 114.394 115.700 -0.059 0.000 2.652 35 S HA 0.231 4.709 4.470 0.012 0.000 0.267 35 S C 0.584 175.149 174.600 -0.058 0.000 1.201 35 S CA -0.383 57.793 58.200 -0.040 0.000 0.996 35 S CB 0.323 63.508 63.200 -0.024 0.000 1.054 35 S HN 0.258 nan 8.310 nan 0.000 0.561 36 Q N 0.103 119.885 119.800 -0.031 0.000 2.365 36 Q HA 0.330 4.677 4.340 0.012 0.000 0.203 36 Q C 0.631 176.542 176.000 -0.148 0.000 0.929 36 Q CA 0.207 55.994 55.803 -0.027 0.000 0.948 36 Q CB -0.598 28.170 28.738 0.051 0.000 1.043 36 Q HN 0.766 nan 8.270 nan 0.000 0.505 37 A N 0.110 122.632 122.820 -0.496 0.000 2.540 37 A HA 0.317 4.644 4.320 0.012 0.000 0.239 37 A C 1.476 178.924 177.584 -0.228 0.000 1.061 37 A CA 0.609 52.170 52.037 -0.794 0.000 0.758 37 A CB 0.269 18.510 19.000 -1.264 0.000 0.991 37 A HN 0.352 nan 8.150 nan 0.000 0.502 38 G N 1.041 109.783 108.800 -0.096 0.000 2.443 38 G HA2 0.386 4.354 3.960 0.012 0.000 0.219 38 G HA3 0.386 4.354 3.960 0.012 0.000 0.219 38 G C 0.578 175.549 174.900 0.117 0.000 1.131 38 G CA 1.403 46.535 45.100 0.052 0.000 0.775 38 G HN 1.757 nan 8.290 nan 0.000 0.547 39 A N -1.563 121.249 122.820 -0.012 0.000 2.564 39 A HA 0.727 5.054 4.320 0.012 0.000 0.291 39 A C -1.511 176.095 177.584 0.036 0.000 1.102 39 A CA -0.720 51.348 52.037 0.051 0.000 0.660 39 A CB 0.728 19.664 19.000 -0.107 0.000 1.283 39 A HN 0.856 nan 8.150 nan 0.000 0.430 40 Y N -1.723 118.582 120.300 0.009 0.000 2.597 40 Y HA 0.851 5.397 4.550 -0.007 0.000 0.340 40 Y C -1.062 174.891 175.900 0.088 0.000 1.097 40 Y CA -1.271 56.823 58.100 -0.009 0.000 1.037 40 Y CB 1.258 39.736 38.460 0.031 0.000 1.305 40 Y HN 0.870 nan 8.280 nan 0.000 0.463 41 I N 2.225 122.918 120.570 0.206 0.000 2.730 41 I HA 0.583 4.761 4.170 0.012 0.000 0.298 41 I C -0.292 175.921 176.117 0.160 0.000 1.089 41 I CA -0.733 60.671 61.300 0.174 0.000 1.041 41 I CB 2.446 40.485 38.000 0.064 0.000 1.235 41 I HN 1.022 nan 8.210 nan 0.000 0.423 42 T N 2.302 116.890 114.554 0.057 0.000 2.849 42 T HA 0.319 4.677 4.350 0.012 0.000 0.284 42 T C -0.062 174.490 174.700 -0.246 0.000 1.004 42 T CA -0.655 61.367 62.100 -0.130 0.000 1.021 42 T CB 1.048 69.657 68.868 -0.432 0.000 1.013 42 T HN 0.568 nan 8.240 nan 0.000 0.527 43 K N 1.291 121.478 120.400 -0.355 0.000 2.436 43 K HA 0.190 4.517 4.320 0.012 0.000 0.275 43 K C -0.028 176.327 176.600 -0.408 0.000 0.999 43 K CA 0.100 56.210 56.287 -0.296 0.000 0.980 43 K CB -0.092 32.269 32.500 -0.232 0.000 0.919 43 K HN 0.614 nan 8.250 nan 0.000 0.484 44 S N 2.632 118.207 115.700 -0.208 0.000 2.544 44 S HA 0.060 4.538 4.470 0.012 0.000 0.290 44 S C -0.307 174.195 174.600 -0.163 0.000 1.276 44 S CA -0.058 58.049 58.200 -0.156 0.000 1.075 44 S CB -0.147 63.019 63.200 -0.057 0.000 0.849 44 S HN 0.721 nan 8.310 nan 0.000 0.494 45 S N 2.328 117.954 115.700 -0.122 0.000 2.664 45 S HA 0.844 5.322 4.470 0.012 0.000 0.304 45 S C -0.130 174.549 174.600 0.132 0.000 1.099 45 S CA -0.876 57.342 58.200 0.031 0.000 1.003 45 S CB 1.617 64.894 63.200 0.128 0.000 1.092 45 S HN 0.708 nan 8.310 nan 0.000 0.525 46 T N -1.018 113.634 114.554 0.164 0.000 2.926 46 T HA 0.534 4.891 4.350 0.012 0.000 0.289 46 T C 1.113 175.914 174.700 0.170 0.000 1.054 46 T CA -1.071 61.101 62.100 0.120 0.000 1.015 46 T CB 0.659 69.569 68.868 0.071 0.000 1.167 46 T HN 0.455 nan 8.240 nan 0.000 0.526 47 L N -0.176 121.099 121.223 0.088 0.000 2.042 47 L HA 0.019 4.366 4.340 0.012 0.000 0.210 47 L C 1.207 178.151 176.870 0.125 0.000 1.076 47 L CA 1.507 56.401 54.840 0.090 0.000 0.749 47 L CB -0.253 41.809 42.059 0.005 0.000 0.893 47 L HN 0.726 nan 8.230 nan 0.000 0.432 48 E N -0.006 120.245 120.200 0.086 0.000 2.222 48 E HA 0.176 4.534 4.350 0.012 0.000 0.272 48 E C -0.357 176.287 176.600 0.073 0.000 0.982 48 E CA -0.695 55.748 56.400 0.072 0.000 0.842 48 E CB 1.489 31.214 29.700 0.042 0.000 1.144 48 E HN -0.026 nan 8.360 nan 0.000 0.397 49 K N 2.237 122.668 120.400 0.052 0.000 2.436 49 K HA 0.074 4.401 4.320 0.012 0.000 0.275 49 K C -0.524 176.087 176.600 0.019 0.000 0.999 49 K CA 0.410 56.712 56.287 0.025 0.000 0.980 49 K CB 0.519 33.010 32.500 -0.015 0.000 0.919 49 K HN 0.441 nan 8.250 nan 0.000 0.484 50 R N 2.741 123.250 120.500 0.016 0.000 2.628 50 R HA 0.071 4.419 4.340 0.012 0.000 0.288 50 R C 0.260 176.560 176.300 0.000 0.000 0.980 50 R CA -0.544 55.563 56.100 0.012 0.000 0.891 50 R CB 1.597 31.911 30.300 0.022 0.000 1.188 50 R HN 0.758 nan 8.270 nan 0.000 0.450 51 E N 1.565 121.764 120.200 -0.002 0.000 2.299 51 E HA 0.026 4.383 4.350 0.012 0.000 0.193 51 E C 0.568 177.169 176.600 0.003 0.000 0.998 51 E CA 0.829 57.226 56.400 -0.006 0.000 0.851 51 E CB 0.272 29.969 29.700 -0.005 0.000 0.795 51 E HN 0.865 nan 8.360 nan 0.000 0.492 52 G N 0.651 109.456 108.800 0.009 0.000 2.660 52 G HA2 -0.227 3.740 3.960 0.012 0.000 0.215 52 G HA3 -0.227 3.740 3.960 0.012 0.000 0.215 52 G C -0.584 174.326 174.900 0.017 0.000 1.345 52 G CA -0.261 44.848 45.100 0.015 0.000 0.877 52 G HN 0.245 nan 8.290 nan 0.000 0.549 53 N N 1.899 120.614 118.700 0.024 0.000 2.445 53 N HA 0.559 5.306 4.740 0.012 0.000 0.264 53 N C -1.893 173.633 175.510 0.027 0.000 1.227 53 N CA -0.738 52.328 53.050 0.026 0.000 0.963 53 N CB 0.454 38.961 38.487 0.033 0.000 1.188 53 N HN 0.521 nan 8.380 nan 0.000 0.491 54 P HA 0.131 nan 4.420 nan 0.000 0.272 54 P C -0.265 177.054 177.300 0.031 0.000 1.230 54 P CA -0.050 63.065 63.100 0.024 0.000 0.788 54 P CB 0.839 32.552 31.700 0.022 0.000 0.949 55 L N 2.432 123.673 121.223 0.029 0.000 2.399 55 L HA 0.398 4.745 4.340 0.012 0.000 0.266 55 L C -1.650 175.239 176.870 0.032 0.000 1.114 55 L CA -2.013 52.848 54.840 0.035 0.000 0.804 55 L CB 0.512 42.591 42.059 0.034 0.000 1.146 55 L HN 0.275 nan 8.230 nan 0.000 0.451 56 P HA 0.220 nan 4.420 nan 0.000 0.279 56 P C -0.704 176.625 177.300 0.047 0.000 1.239 56 P CA -0.492 62.634 63.100 0.043 0.000 0.789 56 P CB 0.968 32.688 31.700 0.034 0.000 0.933 57 R N 1.238 121.780 120.500 0.071 0.000 2.531 57 R HA 0.262 4.609 4.340 0.012 0.000 0.316 57 R C -0.745 175.623 176.300 0.112 0.000 0.955 57 R CA -0.434 55.712 56.100 0.076 0.000 1.120 57 R CB 0.251 30.597 30.300 0.076 0.000 1.361 57 R HN 0.424 nan 8.270 nan 0.000 0.534 58 Y N 0.484 120.773 120.300 -0.018 0.000 2.441 58 Y HA 0.527 5.085 4.550 0.013 0.000 0.334 58 Y C -1.812 174.044 175.900 -0.073 0.000 1.061 58 Y CA -0.966 57.099 58.100 -0.058 0.000 1.032 58 Y CB 2.205 40.624 38.460 -0.068 0.000 1.266 58 Y HN -0.154 nan 8.280 nan 0.000 0.441 59 V N 5.314 124.687 119.914 -0.902 0.000 2.686 59 V HA 0.297 4.425 4.120 0.012 0.000 0.306 59 V C -1.081 174.543 176.094 -0.783 0.000 1.065 59 V CA -1.045 60.894 62.300 -0.602 0.000 0.894 59 V CB 1.982 33.600 31.823 -0.342 0.000 1.004 59 V HN 0.728 nan 8.190 nan 0.000 0.424 60 D N 4.318 124.467 120.400 -0.419 0.000 2.348 60 D HA 0.489 5.137 4.640 0.012 0.000 0.253 60 D C -0.384 175.748 176.300 -0.280 0.000 1.161 60 D CA 0.281 54.127 54.000 -0.258 0.000 0.876 60 D CB 1.562 42.339 40.800 -0.037 0.000 1.160 60 D HN 0.304 nan 8.370 nan 0.000 0.459 61 L N 1.434 122.490 121.223 -0.278 0.000 2.322 61 L HA 0.261 4.608 4.340 0.012 0.000 0.269 61 L C 1.835 178.601 176.870 -0.174 0.000 1.012 61 L CA -0.782 53.866 54.840 -0.320 0.000 0.815 61 L CB 1.816 43.654 42.059 -0.367 0.000 1.295 61 L HN 0.363 nan 8.230 nan 0.000 0.438 62 E N 1.238 121.353 120.200 -0.141 0.000 2.118 62 E HA -0.166 4.191 4.350 0.012 0.000 0.195 62 E C 1.142 177.651 176.600 -0.152 0.000 0.992 62 E CA 1.467 57.807 56.400 -0.099 0.000 0.804 62 E CB 0.163 29.834 29.700 -0.049 0.000 0.741 62 E HN 0.546 nan 8.360 nan 0.000 0.458 63 L N -0.641 120.427 121.223 -0.258 0.000 2.818 63 L HA 0.334 4.682 4.340 0.012 0.000 0.243 63 L C 0.848 177.460 176.870 -0.430 0.000 1.185 63 L CA 0.084 54.626 54.840 -0.496 0.000 0.988 63 L CB 0.907 42.370 42.059 -0.993 0.000 1.292 63 L HN 0.224 nan 8.230 nan 0.000 0.519 64 G N -0.198 108.526 108.800 -0.127 0.000 2.530 64 G HA2 0.143 4.110 3.960 0.012 0.000 0.081 64 G HA3 0.143 4.110 3.960 0.012 0.000 0.081 64 G C -1.073 173.829 174.900 0.004 0.000 1.062 64 G CA 0.275 45.396 45.100 0.036 0.000 1.108 64 G HN 0.177 nan 8.290 nan 0.000 0.466 65 S N -1.199 114.512 115.700 0.018 0.000 2.587 65 S HA 0.759 5.237 4.470 0.012 0.000 0.269 65 S C -1.393 173.094 174.600 -0.188 0.000 1.154 65 S CA -0.164 57.922 58.200 -0.189 0.000 0.824 65 S CB 1.916 65.025 63.200 -0.152 0.000 1.118 65 S HN 1.789 nan 8.310 nan 0.000 0.462 66 I N 1.820 122.181 120.570 -0.349 0.000 2.619 66 I HA 0.730 4.907 4.170 0.012 0.000 0.292 66 I C -1.911 174.062 176.117 -0.240 0.000 1.100 66 I CA -0.582 60.586 61.300 -0.219 0.000 1.043 66 I CB 1.880 39.770 38.000 -0.184 0.000 1.239 66 I HN 1.109 nan 8.210 nan 0.000 0.420 67 N N 3.256 121.915 118.700 -0.070 0.000 2.484 67 N HA 0.446 5.193 4.740 0.012 0.000 0.269 67 N C -1.720 173.821 175.510 0.051 0.000 1.237 67 N CA -0.670 52.394 53.050 0.023 0.000 0.838 67 N CB 2.218 40.815 38.487 0.183 0.000 1.593 67 N HN 0.261 nan 8.380 nan 0.000 0.485 68 S N 1.546 117.286 115.700 0.066 0.000 2.359 68 S HA 0.221 4.698 4.470 0.012 0.000 0.148 68 S C 0.453 175.091 174.600 0.065 0.000 1.610 68 S CA -0.621 57.617 58.200 0.063 0.000 1.274 68 S CB -0.249 62.988 63.200 0.061 0.000 1.380 68 S HN 0.592 nan 8.310 nan 0.000 0.380 69 M N 1.271 120.914 119.600 0.072 0.000 2.117 69 M HA 0.123 4.610 4.480 0.012 0.000 0.262 69 M C 1.889 178.215 176.300 0.043 0.000 1.065 69 M CA 1.783 57.121 55.300 0.063 0.000 1.114 69 M CB -1.731 30.905 32.600 0.061 0.000 1.361 69 M HN 0.929 nan 8.290 nan 0.000 0.408 70 G N 0.622 109.444 108.800 0.036 0.000 2.149 70 G HA2 -0.236 3.732 3.960 0.012 0.000 0.235 70 G HA3 -0.236 3.732 3.960 0.012 0.000 0.235 70 G C 0.333 175.245 174.900 0.021 0.000 1.018 70 G CA 0.142 45.258 45.100 0.026 0.000 0.728 70 G HN 0.518 nan 8.290 nan 0.000 0.508 71 L N -1.774 119.460 121.223 0.019 0.000 3.597 71 L HA -0.123 4.225 4.340 0.012 0.000 0.440 71 L C -1.447 175.432 176.870 0.016 0.000 1.277 71 L CA 0.520 55.368 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 0.410 nan 8.230 nan 0.000 0.885 72 P HA 0.200 nan 4.420 nan 0.000 0.276 72 P C -0.678 176.634 177.300 0.020 0.000 1.243 72 P CA 0.222 63.330 63.100 0.013 0.000 0.768 72 P CB 1.144 32.848 31.700 0.007 0.000 0.856 73 N N 1.340 120.062 118.700 0.037 0.000 2.710 73 N HA 0.209 4.956 4.740 0.012 0.000 0.257 73 N C -0.105 175.449 175.510 0.073 0.000 1.327 73 N CA -0.956 52.158 53.050 0.106 0.000 0.861 73 N CB 0.405 38.973 38.487 0.134 0.000 1.532 73 N HN 0.032 nan 8.380 nan 0.000 0.499 74 L N 0.411 121.659 121.223 0.041 0.000 2.645 74 L HA 0.393 4.740 4.340 0.012 0.000 0.235 74 L C 0.784 177.566 176.870 -0.147 0.000 1.150 74 L CA 0.449 55.103 54.840 -0.309 0.000 0.911 74 L CB -1.324 40.096 42.059 -1.066 0.000 1.077 74 L HN 0.989 nan 8.230 nan 0.000 0.438 75 G N -0.685 108.204 108.800 0.148 0.000 2.719 75 G HA2 -0.288 3.679 3.960 0.012 0.000 0.686 75 G HA3 -0.288 3.679 3.960 0.012 0.000 0.686 75 G C -0.072 175.064 174.900 0.393 0.000 1.201 75 G CA -0.247 44.988 45.100 0.225 0.000 0.768 75 G HN 0.040 nan 8.290 nan 0.000 0.629 76 F N 1.079 121.196 119.950 0.279 0.000 2.091 76 F HA -0.144 4.392 4.527 0.014 0.000 0.299 76 F C 2.289 178.300 175.800 0.351 0.000 1.103 76 F CA 2.760 60.977 58.000 0.361 0.000 1.228 76 F CB 0.015 39.166 39.000 0.252 0.000 0.984 76 F HN 0.540 nan 8.300 nan 0.000 0.477 77 D N -0.875 119.657 120.400 0.219 0.000 2.149 77 D HA -0.268 4.380 4.640 0.012 0.000 0.198 77 D C 2.029 178.340 176.300 0.019 0.000 0.990 77 D CA 1.751 55.784 54.000 0.054 0.000 0.839 77 D CB -0.847 40.036 40.800 0.139 0.000 0.948 77 D HN 0.491 nan 8.370 nan 0.000 0.460 78 Y N 0.658 120.889 120.300 -0.115 0.000 2.128 78 Y HA -0.333 4.226 4.550 0.014 0.000 0.284 78 Y C 2.108 177.853 175.900 -0.259 0.000 1.154 78 Y CA 1.677 59.632 58.100 -0.243 0.000 1.149 78 Y CB -0.512 37.691 38.460 -0.428 0.000 0.976 78 Y HN -0.055 nan 8.280 nan 0.000 0.505 79 Y N -0.906 119.475 120.300 0.136 0.000 2.200 79 Y HA -0.186 4.370 4.550 0.010 0.000 0.290 79 Y C 2.282 178.284 175.900 0.170 0.000 1.137 79 Y CA 1.214 59.345 58.100 0.052 0.000 1.163 79 Y CB -0.950 37.399 38.460 -0.186 0.000 0.988 79 Y HN 0.240 nan 8.280 nan 0.000 0.518 80 L N 0.416 121.730 121.223 0.152 0.000 2.017 80 L HA -0.209 4.138 4.340 0.012 0.000 0.208 80 L C 1.691 178.524 176.870 -0.060 0.000 1.073 80 L CA 1.940 56.715 54.840 -0.108 0.000 0.745 80 L CB -0.858 40.881 42.059 -0.533 0.000 0.894 80 L HN 0.095 nan 8.230 nan 0.000 0.432 81 D N -1.670 118.692 120.400 -0.064 0.000 2.117 81 D HA -0.260 4.387 4.640 0.012 0.000 0.197 81 D C 2.016 178.294 176.300 -0.037 0.000 0.987 81 D CA 1.621 55.589 54.000 -0.054 0.000 0.829 81 D CB -0.322 40.438 40.800 -0.066 0.000 0.961 81 D HN 0.503 nan 8.370 nan 0.000 0.460 82 Y N 1.803 122.011 120.300 -0.155 0.000 2.145 82 Y HA -0.235 4.322 4.550 0.011 0.000 0.286 82 Y C 2.234 178.146 175.900 0.020 0.000 1.145 82 Y CA 1.772 59.802 58.100 -0.117 0.000 1.148 82 Y CB -0.438 37.899 38.460 -0.205 0.000 0.981 82 Y HN -0.063 nan 8.280 nan 0.000 0.507 83 V N -1.125 118.773 119.914 -0.028 0.000 2.515 83 V HA -0.230 3.897 4.120 0.012 0.000 0.250 83 V C 2.180 178.271 176.094 -0.006 0.000 1.058 83 V CA 1.928 64.220 62.300 -0.013 0.000 1.064 83 V CB -1.107 30.857 31.823 0.234 0.000 0.675 83 V HN 0.481 nan 8.190 nan 0.000 0.461 84 L N -0.520 120.700 121.223 -0.005 0.000 2.056 84 L HA -0.114 4.234 4.340 0.012 0.000 0.207 84 L C 2.814 179.659 176.870 -0.042 0.000 1.078 84 L CA 1.950 56.796 54.840 0.010 0.000 0.749 84 L CB -0.536 41.524 42.059 0.001 0.000 0.901 84 L HN 0.273 nan 8.230 nan 0.000 0.433 85 K N 0.093 120.437 120.400 -0.094 0.000 2.097 85 K HA -0.138 4.190 4.320 0.012 0.000 0.206 85 K C 1.890 178.415 176.600 -0.125 0.000 1.049 85 K CA 1.157 57.384 56.287 -0.099 0.000 0.933 85 K CB -0.269 32.166 32.500 -0.108 0.000 0.717 85 K HN 0.227 nan 8.250 nan 0.000 0.442 86 N N 0.151 118.719 118.700 -0.221 0.000 2.309 86 N HA -0.147 4.600 4.740 0.012 0.000 0.182 86 N C 1.636 177.100 175.510 -0.077 0.000 1.018 86 N CA 0.782 53.717 53.050 -0.192 0.000 0.876 86 N CB 0.149 38.433 38.487 -0.337 0.000 0.972 86 N HN 0.333 nan 8.380 nan 0.000 0.434 87 Q N 0.694 120.465 119.800 -0.048 0.000 2.124 87 Q HA -0.109 4.238 4.340 0.012 0.000 0.202 87 Q C 1.694 177.676 176.000 -0.029 0.000 0.977 87 Q CA 1.242 57.032 55.803 -0.022 0.000 0.850 87 Q CB 0.179 28.917 28.738 -0.000 0.000 0.901 87 Q HN 0.298 nan 8.270 nan 0.000 0.429 88 K N 0.736 121.118 120.400 -0.031 0.000 2.057 88 K HA -0.116 4.211 4.320 0.012 0.000 0.207 88 K C 0.167 176.754 176.600 -0.022 0.000 1.049 88 K CA 0.937 57.209 56.287 -0.026 0.000 0.931 88 K CB 0.005 32.490 32.500 -0.024 0.000 0.714 88 K HN 0.236 nan 8.250 nan 0.000 0.440 89 E N 2.053 122.238 120.200 -0.024 0.000 1.941 89 E HA 0.060 4.417 4.350 0.012 0.000 0.275 89 E C -1.016 175.579 176.600 -0.009 0.000 1.113 89 E CA -0.237 56.155 56.400 -0.013 0.000 0.878 89 E CB 0.193 29.887 29.700 -0.010 0.000 1.070 89 E HN 0.200 nan 8.360 nan 0.000 0.399 90 N N 2.384 121.078 118.700 -0.010 0.000 3.027 90 N HA 0.056 4.804 4.740 0.012 0.000 0.309 90 N C 0.086 175.597 175.510 0.002 0.000 1.222 90 N CA -0.160 52.885 53.050 -0.009 0.000 1.187 90 N CB 0.455 38.931 38.487 -0.018 0.000 1.458 90 N HN 0.443 nan 8.380 nan 0.000 0.535 91 A N 1.272 124.101 122.820 0.015 0.000 2.610 91 A HA 0.129 4.457 4.320 0.012 0.000 0.286 91 A C 0.287 177.899 177.584 0.047 0.000 1.306 91 A CA -0.097 51.957 52.037 0.028 0.000 0.942 91 A CB 0.173 19.192 19.000 0.032 0.000 1.112 91 A HN 0.488 nan 8.150 nan 0.000 0.527 92 Q N 1.001 120.826 119.800 0.042 0.000 2.364 92 Q HA 0.238 4.585 4.340 0.012 0.000 0.257 92 Q C -1.680 174.334 176.000 0.023 0.000 0.956 92 Q CA -0.430 55.411 55.803 0.063 0.000 0.924 92 Q CB 1.225 30.034 28.738 0.119 0.000 1.413 92 Q HN 0.598 nan 8.270 nan 0.000 0.418 93 E N 2.384 122.592 120.200 0.012 0.000 2.167 93 E HA 0.676 5.033 4.350 0.012 0.000 0.284 93 E C 0.010 176.556 176.600 -0.089 0.000 1.016 93 E CA -0.171 56.201 56.400 -0.047 0.000 0.817 93 E CB 1.304 30.974 29.700 -0.048 0.000 1.080 93 E HN 0.872 nan 8.360 nan 0.000 0.397 94 G N 3.606 112.300 108.800 -0.175 0.000 2.784 94 G HA2 -0.098 3.869 3.960 0.012 0.000 0.686 94 G HA3 -0.098 3.869 3.960 0.012 0.000 0.686 94 G C -2.790 172.079 174.900 -0.051 0.000 1.156 94 G CA -0.690 44.232 45.100 -0.297 0.000 0.757 94 G HN 0.538 nan 8.290 nan 0.000 0.642 95 P HA 0.431 nan 4.420 nan 0.000 0.272 95 P C 0.086 177.448 177.300 0.105 0.000 1.240 95 P CA -0.513 62.581 63.100 -0.010 0.000 0.791 95 P CB 1.089 32.723 31.700 -0.110 0.000 0.978 96 I N 1.147 121.755 120.570 0.063 0.000 2.488 96 I HA 0.323 4.500 4.170 0.012 0.000 0.299 96 I C -0.717 175.579 176.117 0.300 0.000 0.984 96 I CA -0.980 60.369 61.300 0.081 0.000 1.250 96 I CB 0.545 38.560 38.000 0.025 0.000 1.389 96 I HN 0.127 nan 8.210 nan 0.000 0.488 97 F N 6.617 126.644 119.950 0.128 0.000 2.399 97 F HA 0.357 4.882 4.527 -0.003 0.000 0.334 97 F C -0.263 175.727 175.800 0.317 0.000 1.097 97 F CA -0.494 57.671 58.000 0.275 0.000 1.076 97 F CB 1.141 40.239 39.000 0.163 0.000 1.162 97 F HN 0.230 nan 8.300 nan 0.000 0.495 98 F N 2.449 122.613 119.950 0.357 0.000 2.460 98 F HA 0.457 4.989 4.527 0.007 0.000 0.341 98 F C -0.157 175.733 175.800 0.150 0.000 1.130 98 F CA -0.534 57.557 58.000 0.152 0.000 0.962 98 F CB 1.231 40.175 39.000 -0.092 0.000 1.171 98 F HN 0.315 nan 8.300 nan 0.000 0.436 99 S N 7.311 123.016 115.700 0.009 0.000 2.508 99 S HA 0.758 5.236 4.470 0.012 0.000 0.284 99 S C -0.555 174.069 174.600 0.041 0.000 1.192 99 S CA -0.610 57.632 58.200 0.069 0.000 1.070 99 S CB 0.346 63.549 63.200 0.005 0.000 1.004 99 S HN 0.619 nan 8.310 nan 0.000 0.493 100 I N 1.634 122.288 120.570 0.141 0.000 2.608 100 I HA 0.909 5.087 4.170 0.012 0.000 0.295 100 I C -0.553 175.593 176.117 0.049 0.000 1.049 100 I CA -1.156 60.228 61.300 0.140 0.000 1.063 100 I CB 2.108 40.241 38.000 0.221 0.000 1.248 100 I HN 0.633 nan 8.210 nan 0.000 0.424 101 A N 4.436 127.275 122.820 0.032 0.000 3.266 101 A HA 0.686 5.014 4.320 0.012 0.000 0.310 101 A C 0.186 177.771 177.584 0.001 0.000 1.066 101 A CA -0.304 51.736 52.037 0.004 0.000 0.839 101 A CB 0.035 19.033 19.000 -0.003 0.000 1.192 101 A HN 1.063 nan 8.150 nan 0.000 0.496 102 G N 0.763 109.556 108.800 -0.011 0.000 2.491 102 G HA2 0.392 4.360 3.960 0.012 0.000 0.238 102 G HA3 0.392 4.360 3.960 0.012 0.000 0.238 102 G C 0.868 175.756 174.900 -0.019 0.000 1.277 102 G CA -0.434 44.654 45.100 -0.020 0.000 0.851 102 G HN 0.501 nan 8.290 nan 0.000 0.573 103 M N 0.883 120.474 119.600 -0.015 0.000 2.630 103 M HA 0.067 4.555 4.480 0.012 0.000 0.254 103 M C 0.977 177.266 176.300 -0.019 0.000 1.092 103 M CA 0.630 55.922 55.300 -0.014 0.000 1.087 103 M CB -1.319 31.276 32.600 -0.008 0.000 1.453 103 M HN 0.623 nan 8.290 nan 0.000 0.509 104 S N -1.999 113.687 115.700 -0.024 0.000 2.596 104 S HA 0.716 5.194 4.470 0.012 0.000 0.270 104 S C 0.559 175.140 174.600 -0.032 0.000 1.155 104 S CA -0.402 57.783 58.200 -0.025 0.000 0.827 104 S CB 1.645 64.832 63.200 -0.022 0.000 1.130 104 S HN 0.093 nan 8.310 nan 0.000 0.467 105 A N 1.288 124.091 122.820 -0.028 0.000 1.908 105 A HA 0.204 4.531 4.320 0.012 0.000 0.218 105 A C 2.342 179.905 177.584 -0.035 0.000 1.181 105 A CA 2.228 54.245 52.037 -0.032 0.000 0.627 105 A CB -1.690 17.297 19.000 -0.022 0.000 0.818 105 A HN 1.625 nan 8.150 nan 0.000 0.445 106 A N -0.441 122.360 122.820 -0.031 0.000 1.883 106 A HA -0.244 4.083 4.320 0.012 0.000 0.217 106 A C 2.054 179.606 177.584 -0.054 0.000 1.186 106 A CA 1.967 53.982 52.037 -0.038 0.000 0.624 106 A CB -0.605 18.376 19.000 -0.033 0.000 0.822 106 A HN 0.683 nan 8.150 nan 0.000 0.444 107 E N -0.400 119.768 120.200 -0.054 0.000 2.106 107 E HA -0.198 4.159 4.350 0.012 0.000 0.192 107 E C 1.745 178.289 176.600 -0.093 0.000 0.984 107 E CA 1.106 57.464 56.400 -0.070 0.000 0.806 107 E CB -0.112 29.558 29.700 -0.051 0.000 0.750 107 E HN 0.587 nan 8.360 nan 0.000 0.458 108 N N 0.505 119.160 118.700 -0.076 0.000 2.142 108 N HA -0.119 4.628 4.740 0.012 0.000 0.186 108 N C 1.976 177.435 175.510 -0.085 0.000 1.023 108 N CA 0.940 53.937 53.050 -0.088 0.000 0.852 108 N CB -0.147 38.288 38.487 -0.086 0.000 0.998 108 N HN 0.245 nan 8.380 nan 0.000 0.424 109 I N 1.246 121.788 120.570 -0.047 0.000 2.286 109 I HA -0.218 3.959 4.170 0.012 0.000 0.248 109 I C 2.307 178.396 176.117 -0.047 0.000 1.115 109 I CA 0.806 62.121 61.300 0.025 0.000 1.392 109 I CB -0.176 37.846 38.000 0.036 0.000 1.065 109 I HN 0.052 nan 8.210 nan 0.000 0.418 110 A N 0.476 123.229 122.820 -0.111 0.000 1.877 110 A HA -0.229 4.098 4.320 0.012 0.000 0.216 110 A C 2.360 179.807 177.584 -0.229 0.000 1.186 110 A CA 1.657 53.599 52.037 -0.159 0.000 0.620 110 A CB -0.550 18.361 19.000 -0.149 0.000 0.822 110 A HN 0.326 nan 8.150 nan 0.000 0.443 111 M N -0.773 118.640 119.600 -0.311 0.000 2.132 111 M HA -0.065 4.422 4.480 0.012 0.000 0.263 111 M C 2.101 178.269 176.300 -0.220 0.000 1.065 111 M CA 1.231 56.190 55.300 -0.567 0.000 1.122 111 M CB -0.440 31.824 32.600 -0.559 0.000 1.365 111 M HN 0.368 nan 8.290 nan 0.000 0.411 112 L N -0.237 120.950 121.223 -0.059 0.000 2.093 112 L HA -0.212 4.135 4.340 0.012 0.000 0.208 112 L C 2.416 179.532 176.870 0.410 0.000 1.085 112 L CA 1.265 56.167 54.840 0.103 0.000 0.755 112 L CB -0.516 41.497 42.059 -0.077 0.000 0.904 112 L HN 0.267 nan 8.230 nan 0.000 0.435 113 K N 0.085 120.604 120.400 0.199 0.000 2.057 113 K HA -0.161 4.166 4.320 0.012 0.000 0.206 113 K C 2.136 178.793 176.600 0.095 0.000 1.050 113 K CA 1.217 57.532 56.287 0.046 0.000 0.935 113 K CB 0.033 32.365 32.500 -0.280 0.000 0.715 113 K HN 0.239 nan 8.250 nan 0.000 0.439 114 K N 0.509 120.949 120.400 0.066 0.000 2.097 114 K HA -0.077 4.250 4.320 0.012 0.000 0.205 114 K C 2.051 178.789 176.600 0.230 0.000 1.050 114 K CA 1.072 57.443 56.287 0.139 0.000 0.938 114 K CB -0.057 32.546 32.500 0.171 0.000 0.718 114 K HN 0.129 nan 8.250 nan 0.000 0.442 115 I N 0.914 121.658 120.570 0.291 0.000 2.315 115 I HA -0.263 3.915 4.170 0.012 0.000 0.248 115 I C 2.660 178.931 176.117 0.257 0.000 1.117 115 I CA 0.976 62.441 61.300 0.274 0.000 1.404 115 I CB -0.089 38.106 38.000 0.324 0.000 1.071 115 I HN 0.145 nan 8.210 nan 0.000 0.419 116 Q N 1.346 121.323 119.800 0.294 0.000 2.084 116 Q HA -0.233 4.114 4.340 0.012 0.000 0.202 116 Q C 1.951 177.987 176.000 0.061 0.000 0.978 116 Q CA 1.807 57.669 55.803 0.097 0.000 0.844 116 Q CB -0.118 28.761 28.738 0.235 0.000 0.898 116 Q HN 0.436 nan 8.270 nan 0.000 0.426 117 E N 0.137 120.390 120.200 0.088 0.000 2.150 117 E HA -0.059 4.298 4.350 0.012 0.000 0.193 117 E C 0.731 177.361 176.600 0.050 0.000 0.985 117 E CA 0.608 57.039 56.400 0.052 0.000 0.814 117 E CB -0.020 29.708 29.700 0.046 0.000 0.752 117 E HN 0.447 nan 8.360 nan 0.000 0.466 118 S N 0.661 116.406 115.700 0.075 0.000 2.626 118 S HA 0.007 4.484 4.470 0.012 0.000 0.257 118 S C 0.613 175.249 174.600 0.060 0.000 1.288 118 S CA -0.503 57.738 58.200 0.068 0.000 0.980 118 S CB 0.711 63.957 63.200 0.077 0.000 0.975 118 S HN -0.061 nan 8.310 nan 0.000 0.577 119 D N -0.297 120.138 120.400 0.058 0.000 2.328 119 D HA 0.156 4.803 4.640 0.012 0.000 0.226 119 D C -0.054 176.282 176.300 0.061 0.000 1.066 119 D CA -0.005 54.016 54.000 0.034 0.000 0.861 119 D CB -0.428 40.382 40.800 0.016 0.000 0.912 119 D HN 0.490 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 4.474 4.527 0.012 0.000 0.389 120 F C 1.334 177.097 175.800 -0.062 0.000 1.055 120 F CA -0.291 57.669 58.000 -0.065 0.000 1.232 120 F CB 0.648 39.591 39.000 -0.094 0.000 1.044 120 F HN -0.211 nan 8.300 nan 0.000 0.560 121 S N 3.238 118.554 115.700 -0.640 0.000 2.663 121 S HA 0.431 4.909 4.470 0.012 0.000 0.243 121 S C 0.679 174.797 174.600 -0.803 0.000 1.009 121 S CA -0.101 57.756 58.200 -0.572 0.000 0.988 121 S CB -0.359 62.663 63.200 -0.296 0.000 0.896 121 S HN 0.816 nan 8.310 nan 0.000 0.502 122 G N 1.421 109.206 108.800 -1.692 0.000 2.509 122 G HA2 0.674 4.641 3.960 0.012 0.000 0.269 122 G HA3 0.674 4.641 3.960 0.012 0.000 0.269 122 G C -0.489 174.035 174.900 -0.627 0.000 1.416 122 G CA -1.054 43.422 45.100 -1.040 0.000 1.052 122 G HN 0.416 nan 8.290 nan 0.000 0.542 123 I N -0.160 120.289 120.570 -0.201 0.000 2.412 123 I HA 0.317 4.494 4.170 0.012 0.000 0.296 123 I C -0.142 176.173 176.117 0.330 0.000 0.987 123 I CA -0.395 60.874 61.300 -0.052 0.000 1.180 123 I CB 2.279 39.975 38.000 -0.508 0.000 1.340 123 I HN 0.196 nan 8.210 nan 0.000 0.455 124 T N 4.555 119.352 114.554 0.406 0.000 2.824 124 T HA 0.291 4.648 4.350 0.012 0.000 0.280 124 T C -0.484 174.400 174.700 0.307 0.000 0.995 124 T CA -0.555 61.795 62.100 0.418 0.000 1.009 124 T CB 1.332 70.414 68.868 0.356 0.000 0.955 124 T HN 0.543 nan 8.240 nan 0.000 0.452 125 E N 2.506 122.895 120.200 0.315 0.000 2.155 125 E HA 0.412 4.769 4.350 0.012 0.000 0.264 125 E C -1.278 175.379 176.600 0.096 0.000 0.886 125 E CA -0.839 55.694 56.400 0.222 0.000 0.752 125 E CB 0.807 30.722 29.700 0.358 0.000 1.133 125 E HN 0.308 nan 8.360 nan 0.000 0.414 126 L N 5.500 126.710 121.223 -0.020 0.000 2.261 126 L HA 0.326 4.673 4.340 0.012 0.000 0.289 126 L C -0.679 176.172 176.870 -0.032 0.000 1.059 126 L CA -0.291 54.514 54.840 -0.058 0.000 0.816 126 L CB 0.675 42.642 42.059 -0.153 0.000 1.191 126 L HN 0.437 nan 8.230 nan 0.000 0.431 127 N N 5.383 124.076 118.700 -0.011 0.000 2.402 127 N HA 0.146 4.893 4.740 0.012 0.000 0.252 127 N C -0.103 175.388 175.510 -0.032 0.000 1.118 127 N CA 0.054 53.099 53.050 -0.010 0.000 0.945 127 N CB 0.348 38.835 38.487 -0.000 0.000 1.147 127 N HN 0.756 nan 8.380 nan 0.000 0.495 128 L N 1.950 123.149 121.223 -0.039 0.000 2.791 128 L HA 0.190 4.537 4.340 0.012 0.000 0.239 128 L C 0.463 177.281 176.870 -0.087 0.000 1.203 128 L CA -0.069 54.739 54.840 -0.052 0.000 1.002 128 L CB -0.089 41.949 42.059 -0.034 0.000 1.295 128 L HN 0.528 nan 8.230 nan 0.000 0.504 129 S N -2.502 113.145 115.700 -0.089 0.000 2.941 129 S HA 0.077 4.554 4.470 0.012 0.000 0.248 129 S C -0.145 174.400 174.600 -0.091 0.000 0.962 129 S CA -0.636 57.480 58.200 -0.140 0.000 1.092 129 S CB -0.366 62.735 63.200 -0.165 0.000 1.113 129 S HN 0.235 nan 8.310 nan 0.000 0.512 130 C N 4.926 124.192 119.300 -0.058 0.000 2.627 130 C HA 0.545 5.012 4.460 0.012 0.000 0.404 130 C C -1.333 173.641 174.990 -0.027 0.000 1.340 130 C CA -1.173 57.828 59.018 -0.028 0.000 1.758 130 C CB 0.366 28.097 27.740 -0.016 0.000 2.501 130 C HN 0.565 nan 8.230 nan 0.000 0.588 131 P HA 0.176 nan 4.420 nan 0.000 0.272 131 P C 0.027 177.343 177.300 0.026 0.000 1.408 131 P CA 0.433 63.539 63.100 0.009 0.000 0.996 131 P CB 0.085 31.801 31.700 0.027 0.000 1.481 132 N N -0.202 118.512 118.700 0.023 0.000 2.204 132 N HA 0.109 4.856 4.740 0.012 0.000 0.219 132 N C -0.242 175.282 175.510 0.023 0.000 1.151 132 N CA 0.052 53.121 53.050 0.032 0.000 0.867 132 N CB 1.262 39.774 38.487 0.041 0.000 1.043 132 N HN 0.001 nan 8.380 nan 0.000 0.516 133 V N 2.901 122.822 119.914 0.012 0.000 2.333 133 V HA 0.310 4.437 4.120 0.012 0.000 0.274 133 V C -2.155 173.939 176.094 0.000 0.000 1.028 133 V CA -1.782 60.521 62.300 0.006 0.000 0.851 133 V CB 1.425 33.248 31.823 0.001 0.000 1.000 133 V HN -0.094 nan 8.190 nan 0.000 0.456 134 P HA 0.210 nan 4.420 nan 0.000 0.263 134 P C 1.021 178.313 177.300 -0.014 0.000 1.195 134 P CA 1.273 64.368 63.100 -0.009 0.000 0.762 134 P CB 0.537 32.234 31.700 -0.005 0.000 0.799 135 G N 1.791 110.578 108.800 -0.022 0.000 2.176 135 G HA2 -0.237 3.731 3.960 0.012 0.000 0.253 135 G HA3 -0.237 3.731 3.960 0.012 0.000 0.253 135 G C 0.164 175.053 174.900 -0.017 0.000 0.979 135 G CA -0.107 44.981 45.100 -0.021 0.000 0.641 135 G HN 0.515 nan 8.290 nan 0.000 0.530 136 K N 1.986 122.376 120.400 -0.015 0.000 2.404 136 K HA 0.531 4.859 4.320 0.012 0.000 0.257 136 K C -1.715 174.877 176.600 -0.014 0.000 1.026 136 K CA -2.026 54.253 56.287 -0.014 0.000 0.951 136 K CB 1.725 34.217 32.500 -0.013 0.000 1.203 136 K HN 0.263 nan 8.250 nan 0.000 0.446 137 P HA 0.111 nan 4.420 nan 0.000 0.274 137 P C -0.813 176.478 177.300 -0.016 0.000 1.256 137 P CA -0.535 62.563 63.100 -0.002 0.000 0.795 137 P CB 0.709 32.412 31.700 0.005 0.000 1.038 138 Q N 0.597 120.384 119.800 -0.022 0.000 2.281 138 Q HA 0.067 4.414 4.340 0.012 0.000 0.267 138 Q C 0.991 176.934 176.000 -0.096 0.000 1.053 138 Q CA -0.459 55.277 55.803 -0.111 0.000 0.905 138 Q CB 0.801 29.366 28.738 -0.288 0.000 1.195 138 Q HN 0.301 nan 8.270 nan 0.000 0.398 139 L N 3.710 124.887 121.223 -0.078 0.000 2.042 139 L HA -0.198 4.149 4.340 0.012 0.000 0.210 139 L C 1.912 178.766 176.870 -0.027 0.000 1.076 139 L CA 2.296 57.111 54.840 -0.042 0.000 0.749 139 L CB -0.595 41.445 42.059 -0.032 0.000 0.893 139 L HN 0.830 nan 8.230 nan 0.000 0.432 140 A N -2.269 120.512 122.820 -0.065 0.000 2.216 140 A HA -0.175 4.152 4.320 0.012 0.000 0.214 140 A C 1.508 179.162 177.584 0.116 0.000 1.160 140 A CA 0.927 52.986 52.037 0.036 0.000 0.725 140 A CB -0.817 18.193 19.000 0.017 0.000 0.784 140 A HN 0.547 nan 8.150 nan 0.000 0.472 141 Y N -0.565 119.701 120.300 -0.056 0.000 2.466 141 Y HA 0.157 4.714 4.550 0.013 0.000 0.272 141 Y C 0.379 175.994 175.900 -0.475 0.000 1.169 141 Y CA -0.776 57.187 58.100 -0.228 0.000 1.285 141 Y CB 0.249 38.611 38.460 -0.163 0.000 1.078 141 Y HN 0.266 nan 8.280 nan 0.000 0.523 142 D N -0.220 120.088 120.400 -0.154 0.000 2.477 142 D HA 0.098 4.745 4.640 0.012 0.000 0.239 142 D C 0.587 176.847 176.300 -0.067 0.000 1.102 142 D CA -0.307 53.591 54.000 -0.171 0.000 0.901 142 D CB -0.023 40.748 40.800 -0.048 0.000 1.026 142 D HN -0.099 nan 8.370 nan 0.000 0.515 143 F N 1.622 121.617 119.950 0.075 0.000 2.126 143 F HA -0.105 4.429 4.527 0.012 0.000 0.299 143 F C 2.335 178.175 175.800 0.067 0.000 1.096 143 F CA 0.902 58.943 58.000 0.068 0.000 1.255 143 F CB -0.566 38.462 39.000 0.045 0.000 0.997 143 F HN 0.447 nan 8.300 nan 0.000 0.479 144 E N 0.227 120.557 120.200 0.216 0.000 2.047 144 E HA -0.171 4.186 4.350 0.012 0.000 0.191 144 E C 2.361 179.030 176.600 0.114 0.000 0.987 144 E CA 1.053 57.541 56.400 0.147 0.000 0.799 144 E CB -0.189 29.574 29.700 0.104 0.000 0.752 144 E HN 0.276 nan 8.360 nan 0.000 0.449 145 A N 0.213 123.084 122.820 0.084 0.000 1.933 145 A HA -0.146 4.181 4.320 0.012 0.000 0.218 145 A C 2.360 179.985 177.584 0.067 0.000 1.175 145 A CA 1.912 53.984 52.037 0.058 0.000 0.628 145 A CB -0.843 18.176 19.000 0.031 0.000 0.814 145 A HN 0.319 nan 8.150 nan 0.000 0.444 146 T N -0.602 114.013 114.554 0.101 0.000 2.708 146 T HA -0.145 4.213 4.350 0.012 0.000 0.266 146 T C 1.881 176.649 174.700 0.114 0.000 1.037 146 T CA 1.545 63.709 62.100 0.106 0.000 1.146 146 T CB -0.198 68.776 68.868 0.177 0.000 0.865 146 T HN 0.717 nan 8.240 nan 0.000 0.435 147 E N 0.915 121.217 120.200 0.171 0.000 2.077 147 E HA -0.165 4.193 4.350 0.012 0.000 0.193 147 E C 2.128 178.830 176.600 0.169 0.000 0.989 147 E CA 1.091 57.626 56.400 0.224 0.000 0.800 147 E CB 0.023 29.860 29.700 0.228 0.000 0.746 147 E HN 0.383 nan 8.360 nan 0.000 0.452 148 K N 0.156 120.624 120.400 0.114 0.000 2.057 148 K HA -0.171 4.156 4.320 0.012 0.000 0.207 148 K C 2.227 178.846 176.600 0.033 0.000 1.049 148 K CA 1.158 57.494 56.287 0.082 0.000 0.931 148 K CB -0.203 32.336 32.500 0.064 0.000 0.714 148 K HN 0.129 nan 8.250 nan 0.000 0.440 149 L N 1.411 122.634 121.223 -0.000 0.000 2.017 149 L HA -0.147 4.201 4.340 0.012 0.000 0.208 149 L C 1.822 178.602 176.870 -0.150 0.000 1.073 149 L CA 1.591 56.396 54.840 -0.058 0.000 0.745 149 L CB -0.380 41.641 42.059 -0.063 0.000 0.894 149 L HN 0.132 nan 8.230 nan 0.000 0.432 150 L N -0.734 120.365 121.223 -0.208 0.000 2.083 150 L HA -0.228 4.119 4.340 0.012 0.000 0.209 150 L C 2.609 179.194 176.870 -0.475 0.000 1.083 150 L CA 1.396 55.949 54.840 -0.477 0.000 0.752 150 L CB -0.646 40.990 42.059 -0.705 0.000 0.899 150 L HN 0.275 nan 8.230 nan 0.000 0.433 151 K N -0.110 120.201 120.400 -0.148 0.000 2.057 151 K HA -0.224 4.103 4.320 0.012 0.000 0.207 151 K C 2.099 178.733 176.600 0.057 0.000 1.049 151 K CA 1.444 57.809 56.287 0.130 0.000 0.931 151 K CB -0.071 32.568 32.500 0.232 0.000 0.714 151 K HN 0.298 nan 8.250 nan 0.000 0.440 152 E N 0.455 120.654 120.200 -0.001 0.000 2.072 152 E HA -0.140 4.217 4.350 0.012 0.000 0.190 152 E C 1.962 178.531 176.600 -0.052 0.000 0.982 152 E CA 0.738 57.157 56.400 0.032 0.000 0.803 152 E CB 0.244 29.975 29.700 0.053 0.000 0.755 152 E HN 0.021 nan 8.360 nan 0.000 0.453 153 V N 0.563 120.305 119.914 -0.287 0.000 2.332 153 V HA -0.241 3.886 4.120 0.012 0.000 0.248 153 V C 1.750 177.290 176.094 -0.923 0.000 1.055 153 V CA 1.588 63.465 62.300 -0.706 0.000 1.038 153 V CB -0.490 30.812 31.823 -0.868 0.000 0.651 153 V HN 0.274 nan 8.190 nan 0.000 0.450 154 F N 0.893 120.639 119.950 -0.340 0.000 2.771 154 F HA -0.029 4.504 4.527 0.010 0.000 0.299 154 F C 2.334 178.076 175.800 -0.096 0.000 1.177 154 F CA 1.132 59.013 58.000 -0.199 0.000 1.450 154 F CB -1.090 37.857 39.000 -0.088 0.000 1.114 154 F HN 0.296 nan 8.300 nan 0.000 0.587 155 T N -3.219 111.350 114.554 0.025 0.000 3.113 155 T HA -0.054 4.304 4.350 0.012 0.000 0.256 155 T C 1.183 176.002 174.700 0.198 0.000 1.131 155 T CA 0.875 63.060 62.100 0.142 0.000 1.074 155 T CB -0.617 68.361 68.868 0.183 0.000 0.944 155 T HN 0.379 nan 8.240 nan 0.000 0.516 156 F N -1.891 118.112 119.950 0.088 0.000 2.839 156 F HA 0.547 5.081 4.527 0.012 0.000 0.355 156 F C -0.055 175.801 175.800 0.093 0.000 0.904 156 F CA -1.805 56.239 58.000 0.074 0.000 1.098 156 F CB 0.132 39.164 39.000 0.054 0.000 0.982 156 F HN 0.016 nan 8.300 nan 0.000 0.600 157 F N 3.831 123.329 119.950 -0.754 0.000 2.471 157 F HA 0.391 4.924 4.527 0.010 0.000 0.365 157 F C 1.423 177.145 175.800 -0.130 0.000 1.095 157 F CA 0.415 58.152 58.000 -0.438 0.000 1.174 157 F CB 1.283 39.840 39.000 -0.739 0.000 1.105 157 F HN 0.240 nan 8.300 nan 0.000 0.535 158 T N 1.201 115.512 114.554 -0.405 0.000 3.010 158 T HA 0.276 4.633 4.350 0.012 0.000 0.257 158 T C 0.580 175.115 174.700 -0.275 0.000 1.020 158 T CA -0.299 61.680 62.100 -0.202 0.000 0.938 158 T CB -0.105 68.688 68.868 -0.124 0.000 1.049 158 T HN 0.385 nan 8.240 nan 0.000 0.522 159 K N 1.987 121.999 120.400 -0.647 0.000 2.102 159 K HA 0.439 4.766 4.320 0.012 0.000 0.244 159 K C -2.831 173.759 176.600 -0.017 0.000 1.021 159 K CA -2.229 53.826 56.287 -0.386 0.000 0.913 159 K CB 0.002 32.198 32.500 -0.505 0.000 1.062 159 K HN 0.018 nan 8.250 nan 0.000 0.485 160 P HA 0.004 nan 4.420 nan 0.000 0.267 160 P C -1.267 176.210 177.300 0.296 0.000 1.209 160 P CA 0.048 63.236 63.100 0.146 0.000 0.763 160 P CB 0.379 32.111 31.700 0.053 0.000 0.816 161 L N 3.907 125.292 121.223 0.269 0.000 2.408 161 L HA 0.831 5.178 4.340 0.012 0.000 0.268 161 L C -0.189 176.632 176.870 -0.082 0.000 0.986 161 L CA -0.181 54.747 54.840 0.147 0.000 0.820 161 L CB 1.980 44.094 42.059 0.091 0.000 1.303 161 L HN 0.488 nan 8.230 nan 0.000 0.411 162 G N 2.826 111.400 108.800 -0.377 0.000 2.569 162 G HA2 0.659 4.626 3.960 0.012 0.000 0.300 162 G HA3 0.659 4.626 3.960 0.012 0.000 0.300 162 G C -1.514 173.070 174.900 -0.525 0.000 1.269 162 G CA -0.356 44.095 45.100 -1.082 0.000 0.959 162 G HN 0.923 nan 8.290 nan 0.000 0.478 163 V N -1.492 118.193 119.914 -0.381 0.000 2.604 163 V HA 0.796 4.923 4.120 0.012 0.000 0.305 163 V C -0.536 175.535 176.094 -0.039 0.000 1.043 163 V CA -1.491 60.722 62.300 -0.145 0.000 0.888 163 V CB 1.587 33.355 31.823 -0.091 0.000 0.995 163 V HN 0.632 nan 8.190 nan 0.000 0.429 164 K N 4.690 125.098 120.400 0.013 0.000 2.262 164 K HA 0.659 4.986 4.320 0.012 0.000 0.282 164 K C -0.967 175.648 176.600 0.025 0.000 1.066 164 K CA -0.260 56.061 56.287 0.058 0.000 0.901 164 K CB 0.499 33.037 32.500 0.063 0.000 1.089 164 K HN 0.878 nan 8.250 nan 0.000 0.476 165 L N 6.685 127.935 121.223 0.046 0.000 2.334 165 L HA 0.633 4.980 4.340 0.012 0.000 0.272 165 L C -1.965 174.884 176.870 -0.035 0.000 1.020 165 L CA -2.392 52.470 54.840 0.037 0.000 0.812 165 L CB 1.874 44.027 42.059 0.156 0.000 1.264 165 L HN 0.635 nan 8.230 nan 0.000 0.439 166 P HA 0.268 nan 4.420 nan 0.000 0.278 166 P C -2.781 174.317 177.300 -0.336 0.000 1.258 166 P CA -2.006 60.913 63.100 -0.301 0.000 0.811 166 P CB 0.335 31.628 31.700 -0.679 0.000 1.063 167 P HA 0.172 nan 4.420 nan 0.000 0.275 167 P C -1.060 175.900 177.300 -0.567 0.000 1.228 167 P CA 0.318 63.255 63.100 -0.272 0.000 0.786 167 P CB 0.283 31.859 31.700 -0.206 0.000 0.927 168 Y N 0.669 120.763 120.300 -0.342 0.000 2.487 168 Y HA 0.404 4.960 4.550 0.012 0.000 0.337 168 Y C 0.879 176.350 175.900 -0.716 0.000 1.076 168 Y CA -0.374 57.477 58.100 -0.415 0.000 1.115 168 Y CB 1.257 39.281 38.460 -0.727 0.000 1.235 168 Y HN 0.226 nan 8.280 nan 0.000 0.468 169 F N -0.816 119.235 119.950 0.168 0.000 2.781 169 F HA 0.223 4.758 4.527 0.013 0.000 0.322 169 F C -0.102 175.757 175.800 0.097 0.000 1.108 169 F CA -0.350 57.743 58.000 0.155 0.000 1.179 169 F CB 0.870 39.937 39.000 0.111 0.000 1.072 169 F HN 0.357 nan 8.300 nan 0.000 0.545 170 D N 0.776 121.245 120.400 0.115 0.000 2.787 170 D HA 0.291 4.938 4.640 0.012 0.000 0.246 170 D C 0.958 177.243 176.300 -0.025 0.000 1.150 170 D CA -0.206 53.767 54.000 -0.045 0.000 0.864 170 D CB 2.038 42.611 40.800 -0.377 0.000 1.481 170 D HN 0.036 nan 8.370 nan 0.000 0.509 171 L N 2.514 123.800 121.223 0.105 0.000 2.127 171 L HA -0.162 4.185 4.340 0.012 0.000 0.211 171 L C 2.322 179.238 176.870 0.078 0.000 1.089 171 L CA 0.864 55.825 54.840 0.203 0.000 0.757 171 L CB -0.266 41.853 42.059 0.101 0.000 0.899 171 L HN 0.369 nan 8.230 nan 0.000 0.434 172 V N -0.781 119.103 119.914 -0.050 0.000 2.490 172 V HA -0.293 3.834 4.120 0.012 0.000 0.250 172 V C 2.216 178.281 176.094 -0.047 0.000 1.061 172 V CA 1.747 64.013 62.300 -0.058 0.000 1.064 172 V CB -0.923 30.856 31.823 -0.073 0.000 0.670 172 V HN 0.519 nan 8.190 nan 0.000 0.461 173 H N -1.367 117.630 119.070 -0.121 0.000 2.389 173 H HA -0.107 4.456 4.556 0.012 0.000 0.299 173 H C 2.227 177.237 175.328 -0.529 0.000 1.081 173 H CA 1.539 57.415 56.048 -0.287 0.000 1.345 173 H CB -0.099 29.578 29.762 -0.142 0.000 1.393 173 H HN 0.391 nan 8.280 nan 0.000 0.520 174 F N 1.147 120.971 119.950 -0.210 0.000 2.186 174 F HA -0.176 4.358 4.527 0.012 0.000 0.299 174 F C 2.083 177.719 175.800 -0.273 0.000 1.090 174 F CA 0.994 58.747 58.000 -0.413 0.000 1.307 174 F CB -0.213 38.504 39.000 -0.471 0.000 1.019 174 F HN 0.127 nan 8.300 nan 0.000 0.489 175 D N 0.348 120.741 120.400 -0.012 0.000 2.097 175 D HA -0.153 4.495 4.640 0.012 0.000 0.195 175 D C 2.492 178.732 176.300 -0.099 0.000 0.989 175 D CA 1.350 55.325 54.000 -0.041 0.000 0.827 175 D CB -0.492 40.287 40.800 -0.035 0.000 0.966 175 D HN 0.230 nan 8.370 nan 0.000 0.456 176 I N 0.390 120.839 120.570 -0.202 0.000 2.179 176 I HA -0.246 3.931 4.170 0.012 0.000 0.242 176 I C 2.440 178.343 176.117 -0.357 0.000 1.088 176 I CA 0.737 61.841 61.300 -0.327 0.000 1.357 176 I CB -0.131 37.529 38.000 -0.566 0.000 1.051 176 I HN -0.015 nan 8.210 nan 0.000 0.409 177 M N 0.366 119.723 119.600 -0.404 0.000 2.086 177 M HA -0.148 4.339 4.480 0.012 0.000 0.261 177 M C 2.603 178.952 176.300 0.083 0.000 1.067 177 M CA 2.022 57.221 55.300 -0.168 0.000 1.116 177 M CB -1.255 31.300 32.600 -0.076 0.000 1.348 177 M HN 0.303 nan 8.290 nan 0.000 0.407 178 A N -0.621 122.312 122.820 0.188 0.000 1.933 178 A HA -0.199 4.129 4.320 0.012 0.000 0.218 178 A C 2.149 179.770 177.584 0.061 0.000 1.175 178 A CA 1.838 54.003 52.037 0.213 0.000 0.628 178 A CB -0.752 18.372 19.000 0.207 0.000 0.814 178 A HN 0.583 nan 8.150 nan 0.000 0.444 179 E N -0.443 119.755 120.200 -0.003 0.000 2.106 179 E HA -0.129 4.229 4.350 0.012 0.000 0.192 179 E C 1.871 178.435 176.600 -0.060 0.000 0.984 179 E CA 0.972 57.346 56.400 -0.043 0.000 0.806 179 E CB -0.150 29.514 29.700 -0.060 0.000 0.750 179 E HN 0.706 nan 8.360 nan 0.000 0.458 180 I N 0.772 121.323 120.570 -0.032 0.000 2.202 180 I HA -0.286 3.892 4.170 0.012 0.000 0.242 180 I C 2.325 178.472 176.117 0.050 0.000 1.091 180 I CA 0.837 62.146 61.300 0.015 0.000 1.368 180 I CB -0.125 37.930 38.000 0.091 0.000 1.058 180 I HN 0.146 nan 8.210 nan 0.000 0.410 181 L N 0.266 121.549 121.223 0.099 0.000 2.093 181 L HA -0.177 4.170 4.340 0.012 0.000 0.208 181 L C 2.070 178.962 176.870 0.038 0.000 1.085 181 L CA 1.003 55.933 54.840 0.151 0.000 0.755 181 L CB -0.791 41.321 42.059 0.088 0.000 0.904 181 L HN 0.300 nan 8.230 nan 0.000 0.435 182 N N 0.630 119.307 118.700 -0.038 0.000 2.443 182 N HA -0.194 4.554 4.740 0.012 0.000 0.184 182 N C 1.732 177.128 175.510 -0.190 0.000 1.037 182 N CA 0.962 53.960 53.050 -0.085 0.000 0.896 182 N CB -0.115 38.333 38.487 -0.065 0.000 0.959 182 N HN 0.606 nan 8.380 nan 0.000 0.442 183 Q N -1.022 118.563 119.800 -0.359 0.000 2.403 183 Q HA 0.059 4.407 4.340 0.012 0.000 0.203 183 Q C -0.526 175.057 176.000 -0.696 0.000 0.932 183 Q CA 0.339 55.816 55.803 -0.543 0.000 0.945 183 Q CB 0.069 28.410 28.738 -0.662 0.000 1.045 183 Q HN 0.048 nan 8.270 nan 0.000 0.511 184 F N 1.679 121.497 119.950 -0.220 0.000 2.556 184 F HA 0.422 4.956 4.527 0.012 0.000 0.327 184 F C -2.104 173.390 175.800 -0.511 0.000 1.059 184 F CA -3.190 54.529 58.000 -0.469 0.000 0.953 184 F CB 1.303 39.953 39.000 -0.584 0.000 1.227 184 F HN -0.145 nan 8.300 nan 0.000 0.478 185 P HA 0.146 nan 4.420 nan 0.000 0.220 185 P C -0.400 176.750 177.300 -0.250 0.000 1.778 185 P CA 0.343 63.256 63.100 -0.311 0.000 0.912 185 P CB -0.086 31.470 31.700 -0.240 0.000 1.861 186 L N 0.306 121.424 121.223 -0.175 0.000 2.439 186 L HA 0.086 4.433 4.340 0.012 0.000 0.269 186 L C 1.898 178.785 176.870 0.028 0.000 1.179 186 L CA 0.207 55.057 54.840 0.016 0.000 0.828 186 L CB 0.392 42.479 42.059 0.047 0.000 1.106 186 L HN 0.026 nan 8.230 nan 0.000 0.467 187 T N 1.078 115.670 114.554 0.063 0.000 2.937 187 T HA 0.033 4.390 4.350 0.012 0.000 0.260 187 T C -0.555 174.244 174.700 0.164 0.000 1.051 187 T CA 0.989 63.137 62.100 0.079 0.000 1.141 187 T CB 0.024 68.981 68.868 0.148 0.000 0.879 187 T HN 0.617 nan 8.240 nan 0.000 0.459 188 Y N -0.981 119.368 120.300 0.081 0.000 2.779 188 Y HA 0.589 5.149 4.550 0.017 0.000 0.340 188 Y C -1.687 174.293 175.900 0.133 0.000 1.252 188 Y CA -2.321 55.861 58.100 0.137 0.000 1.072 188 Y CB 1.041 39.694 38.460 0.321 0.000 1.343 188 Y HN -0.088 nan 8.280 nan 0.000 0.450 189 V N 0.824 120.926 119.914 0.313 0.000 2.735 189 V HA 0.683 4.810 4.120 0.012 0.000 0.310 189 V C -1.541 174.765 176.094 0.353 0.000 1.061 189 V CA -0.682 61.696 62.300 0.130 0.000 0.913 189 V CB 1.802 33.553 31.823 -0.121 0.000 1.005 189 V HN 0.980 nan 8.190 nan 0.000 0.428 190 N N 2.851 121.726 118.700 0.291 0.000 2.443 190 N HA 0.518 5.266 4.740 0.012 0.000 0.269 190 N C -1.008 174.610 175.510 0.180 0.000 0.985 190 N CA -0.106 53.111 53.050 0.279 0.000 0.921 190 N CB 1.880 40.569 38.487 0.336 0.000 1.195 190 N HN 0.843 nan 8.380 nan 0.000 0.492 191 S N 1.780 117.597 115.700 0.194 0.000 2.502 191 S HA 0.673 5.150 4.470 0.012 0.000 0.304 191 S C -0.317 174.400 174.600 0.196 0.000 1.097 191 S CA -0.655 57.678 58.200 0.223 0.000 1.045 191 S CB 1.139 64.547 63.200 0.347 0.000 1.019 191 S HN 0.462 nan 8.310 nan 0.000 0.481 192 V N 1.146 121.158 119.914 0.164 0.000 3.130 192 V HA 0.695 4.822 4.120 0.012 0.000 0.310 192 V C -0.239 175.910 176.094 0.091 0.000 1.158 192 V CA -1.129 61.250 62.300 0.132 0.000 1.029 192 V CB 1.824 33.724 31.823 0.127 0.000 1.057 192 V HN 0.684 nan 8.190 nan 0.000 0.436 193 N N 1.036 119.770 118.700 0.058 0.000 2.347 193 N HA 0.315 5.062 4.740 0.012 0.000 0.253 193 N C 0.354 175.901 175.510 0.062 0.000 1.274 193 N CA 0.421 53.497 53.050 0.044 0.000 0.941 193 N CB 1.499 39.989 38.487 0.004 0.000 1.200 193 N HN 1.148 nan 8.380 nan 0.000 0.514 194 S N 0.118 115.857 115.700 0.064 0.000 2.573 194 S HA 0.164 4.642 4.470 0.012 0.000 0.277 194 S C 0.819 175.479 174.600 0.100 0.000 1.346 194 S CA -0.540 57.710 58.200 0.083 0.000 1.034 194 S CB 0.071 63.315 63.200 0.073 0.000 0.879 194 S HN 0.418 nan 8.310 nan 0.000 0.528 195 I N 2.461 123.108 120.570 0.128 0.000 2.581 195 I HA 0.149 4.327 4.170 0.012 0.000 0.285 195 I C 1.419 177.612 176.117 0.127 0.000 1.129 195 I CA 0.000 61.406 61.300 0.176 0.000 1.397 195 I CB -0.303 37.812 38.000 0.192 0.000 1.399 195 I HN 0.902 nan 8.210 nan 0.000 0.537 196 G N 5.301 114.193 108.800 0.153 0.000 2.441 196 G HA2 -0.011 3.956 3.960 0.012 0.000 0.243 196 G HA3 -0.011 3.956 3.960 0.012 0.000 0.243 196 G C 0.443 175.416 174.900 0.122 0.000 1.281 196 G CA -0.280 44.897 45.100 0.128 0.000 0.854 196 G HN 0.876 nan 8.290 nan 0.000 0.560 197 N N -0.006 118.773 118.700 0.132 0.000 2.714 197 N HA -0.149 4.599 4.740 0.012 0.000 0.253 197 N C 0.819 176.446 175.510 0.195 0.000 1.024 197 N CA 1.088 54.269 53.050 0.218 0.000 0.726 197 N CB -0.931 37.694 38.487 0.230 0.000 0.908 197 N HN 0.908 nan 8.380 nan 0.000 0.542 198 G N -0.487 108.346 108.800 0.055 0.000 2.537 198 G HA2 0.676 4.643 3.960 0.012 0.000 0.297 198 G HA3 0.676 4.643 3.960 0.012 0.000 0.297 198 G C -0.387 174.405 174.900 -0.180 0.000 1.310 198 G CA -0.420 44.644 45.100 -0.061 0.000 1.027 198 G HN 0.222 nan 8.290 nan 0.000 0.505 199 L N -0.999 120.079 121.223 -0.242 0.000 2.455 199 L HA 0.736 5.084 4.340 0.012 0.000 0.264 199 L C -1.773 175.004 176.870 -0.155 0.000 0.968 199 L CA -0.865 53.778 54.840 -0.327 0.000 0.827 199 L CB 2.030 43.749 42.059 -0.567 0.000 1.317 199 L HN 0.460 nan 8.230 nan 0.000 0.407 200 F N 5.035 124.850 119.950 -0.225 0.000 2.532 200 F HA 0.776 5.311 4.527 0.013 0.000 0.321 200 F C -0.942 174.780 175.800 -0.131 0.000 1.089 200 F CA -0.553 57.353 58.000 -0.156 0.000 0.926 200 F CB 1.463 40.387 39.000 -0.127 0.000 1.168 200 F HN 0.335 nan 8.300 nan 0.000 0.459 201 I N 4.096 124.226 120.570 -0.734 0.000 2.608 201 I HA 0.238 4.415 4.170 0.012 0.000 0.295 201 I C -1.252 174.656 176.117 -0.348 0.000 1.049 201 I CA -0.899 60.164 61.300 -0.395 0.000 1.063 201 I CB 1.911 39.713 38.000 -0.331 0.000 1.248 201 I HN 0.441 nan 8.210 nan 0.000 0.424 202 D N 8.185 128.526 120.400 -0.098 0.000 2.428 202 D HA 0.204 4.851 4.640 0.012 0.000 0.221 202 D C -1.597 174.666 176.300 -0.061 0.000 1.123 202 D CA -2.256 51.730 54.000 -0.023 0.000 0.869 202 D CB 1.595 42.416 40.800 0.035 0.000 1.032 202 D HN 0.218 nan 8.370 nan 0.000 0.506 203 P HA -0.135 nan 4.420 nan 0.000 0.218 203 P C 0.995 178.272 177.300 -0.037 0.000 1.149 203 P CA 0.919 63.977 63.100 -0.069 0.000 0.817 203 P CB 0.698 32.355 31.700 -0.073 0.000 0.785 204 E N 0.133 120.321 120.200 -0.020 0.000 2.047 204 E HA -0.080 4.278 4.350 0.012 0.000 0.191 204 E C 2.157 178.751 176.600 -0.010 0.000 0.987 204 E CA 1.239 57.633 56.400 -0.010 0.000 0.799 204 E CB -0.365 29.335 29.700 -0.000 0.000 0.752 204 E HN 0.199 nan 8.360 nan 0.000 0.449 205 A N 0.515 123.330 122.820 -0.007 0.000 2.169 205 A HA -0.067 4.261 4.320 0.012 0.000 0.212 205 A C 0.346 177.922 177.584 -0.013 0.000 1.153 205 A CA 0.370 52.404 52.037 -0.005 0.000 0.756 205 A CB -0.148 18.854 19.000 0.003 0.000 0.813 205 A HN 0.277 nan 8.150 nan 0.000 0.471 206 E N -0.006 120.179 120.200 -0.025 0.000 2.389 206 E HA -0.179 4.178 4.350 0.012 0.000 0.243 206 E C -0.009 176.572 176.600 -0.032 0.000 1.154 206 E CA 0.463 56.843 56.400 -0.034 0.000 0.723 206 E CB -2.160 27.524 29.700 -0.026 0.000 1.261 206 E HN 0.827 nan 8.360 nan 0.000 0.390 207 S N -1.958 113.723 115.700 -0.032 0.000 2.638 207 S HA 0.738 5.215 4.470 0.012 0.000 0.274 207 S C 0.215 174.797 174.600 -0.030 0.000 1.157 207 S CA -0.618 57.567 58.200 -0.025 0.000 0.826 207 S CB 1.913 65.109 63.200 -0.007 0.000 1.139 207 S HN 0.532 nan 8.310 nan 0.000 0.474 208 V N 0.035 119.935 119.914 -0.025 0.000 3.319 208 V HA 0.587 4.714 4.120 0.012 0.000 0.303 208 V C 1.380 177.484 176.094 0.018 0.000 1.094 208 V CA 0.214 62.500 62.300 -0.023 0.000 1.106 208 V CB 0.703 32.507 31.823 -0.032 0.000 1.099 208 V HN 1.558 nan 8.190 nan 0.000 0.476 209 V N -0.034 119.908 119.914 0.047 0.000 3.643 209 V HA 0.433 4.560 4.120 0.012 0.000 0.280 209 V C 0.631 176.737 176.094 0.020 0.000 1.351 209 V CA 0.705 63.037 62.300 0.054 0.000 1.073 209 V CB -0.967 30.922 31.823 0.110 0.000 0.863 209 V HN 0.893 nan 8.190 nan 0.000 0.436 210 I N -2.810 117.770 120.570 0.016 0.000 2.689 210 I HA 0.687 4.865 4.170 0.012 0.000 0.299 210 I C 0.936 177.072 176.117 0.031 0.000 1.059 210 I CA -0.993 60.317 61.300 0.016 0.000 1.055 210 I CB 2.287 40.292 38.000 0.008 0.000 1.243 210 I HN -0.066 nan 8.210 nan 0.000 0.425 211 K N 3.699 124.119 120.400 0.034 0.000 2.031 211 K HA 0.255 4.582 4.320 0.012 0.000 0.205 211 K C -1.714 174.914 176.600 0.047 0.000 1.049 211 K CA 0.826 57.135 56.287 0.037 0.000 0.939 211 K CB -1.123 31.396 32.500 0.032 0.000 0.717 211 K HN 0.577 nan 8.250 nan 0.000 0.438 212 P HA 0.037 nan 4.420 nan 0.000 0.269 212 P C -1.095 176.254 177.300 0.081 0.000 1.215 212 P CA 0.264 63.397 63.100 0.055 0.000 0.780 212 P CB 0.499 32.230 31.700 0.051 0.000 0.898 213 K N 1.387 121.830 120.400 0.071 0.000 3.078 213 K HA -0.280 4.047 4.320 0.012 0.000 0.261 213 K C -0.290 176.420 176.600 0.184 0.000 0.947 213 K CA 0.839 57.178 56.287 0.087 0.000 0.702 213 K CB -1.809 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 -1.833 118.657 120.400 0.150 0.000 2.911 214 D HA -0.228 4.419 4.640 0.012 0.000 0.227 214 D C 0.959 177.393 176.300 0.223 0.000 1.164 214 D CA 1.951 56.065 54.000 0.189 0.000 0.782 214 D CB -1.339 39.595 40.800 0.223 0.000 1.094 214 D HN 0.856 nan 8.370 nan 0.000 0.425 215 G N -1.185 107.714 108.800 0.165 0.000 2.194 215 G HA2 -0.313 3.654 3.960 0.012 0.000 0.236 215 G HA3 -0.313 3.654 3.960 0.012 0.000 0.236 215 G C 0.172 175.079 174.900 0.011 0.000 0.987 215 G CA -0.014 45.118 45.100 0.053 0.000 0.635 215 G HN 0.314 nan 8.290 nan 0.000 0.520 216 F N 1.763 121.713 119.950 0.000 0.000 2.467 216 F HA 0.571 5.105 4.527 0.012 0.000 0.362 216 F C 1.128 176.927 175.800 -0.001 0.000 1.090 216 F CA 0.666 58.664 58.000 -0.003 0.000 1.202 216 F CB 1.515 40.512 39.000 -0.005 0.000 1.113 216 F HN 0.344 nan 8.300 nan 0.000 0.541 217 G N 1.112 109.984 108.800 0.119 0.000 2.684 217 G HA2 0.532 4.500 3.960 0.012 0.000 0.290 217 G HA3 0.532 4.500 3.960 0.012 0.000 0.290 217 G C -0.819 174.111 174.900 0.049 0.000 1.425 217 G CA -0.739 44.404 45.100 0.073 0.000 0.822 217 G HN 0.834 nan 8.290 nan 0.000 0.482 218 G N -0.436 108.390 108.800 0.044 0.000 2.406 218 G HA2 0.467 4.434 3.960 0.012 0.000 0.251 218 G HA3 0.467 4.434 3.960 0.012 0.000 0.251 218 G C -0.128 174.782 174.900 0.015 0.000 1.271 218 G CA -0.279 44.847 45.100 0.043 0.000 0.859 218 G HN 0.437 nan 8.290 nan 0.000 0.540 219 I N 1.700 122.279 120.570 0.015 0.000 2.392 219 I HA 0.573 4.750 4.170 0.012 0.000 0.295 219 I C 0.825 176.981 176.117 0.065 0.000 0.985 219 I CA -0.297 60.997 61.300 -0.010 0.000 1.221 219 I CB 0.936 38.881 38.000 -0.092 0.000 1.366 219 I HN 0.573 nan 8.210 nan 0.000 0.467 220 G N 2.366 111.223 108.800 0.095 0.000 2.798 220 G HA2 0.751 4.718 3.960 0.012 0.000 0.286 220 G HA3 0.751 4.718 3.960 0.012 0.000 0.286 220 G C -0.306 174.696 174.900 0.171 0.000 1.389 220 G CA -0.218 44.959 45.100 0.129 0.000 0.894 220 G HN 1.030 nan 8.290 nan 0.000 0.488 221 G N -1.076 107.807 108.800 0.139 0.000 2.545 221 G HA2 0.307 4.274 3.960 0.012 0.000 0.216 221 G HA3 0.307 4.274 3.960 0.012 0.000 0.216 221 G C 1.333 176.297 174.900 0.105 0.000 1.314 221 G CA 0.949 46.114 45.100 0.108 0.000 0.906 221 G HN 1.970 nan 8.290 nan 0.000 0.563 222 A N -1.388 121.443 122.820 0.018 0.000 1.978 222 A HA 0.061 4.388 4.320 0.012 0.000 0.220 222 A C 2.092 179.699 177.584 0.039 0.000 1.170 222 A CA 2.728 54.757 52.037 -0.014 0.000 0.636 222 A CB -0.666 18.268 19.000 -0.110 0.000 0.810 222 A HN 1.086 nan 8.150 nan 0.000 0.448 223 Y N 0.226 120.556 120.300 0.051 0.000 2.193 223 Y HA -0.205 4.352 4.550 0.012 0.000 0.285 223 Y C 2.149 178.099 175.900 0.085 0.000 1.166 223 Y CA 1.650 59.788 58.100 0.063 0.000 1.181 223 Y CB -0.452 38.044 38.460 0.060 0.000 0.976 223 Y HN 0.560 nan 8.280 nan 0.000 0.520 224 I N -2.343 118.389 120.570 0.271 0.000 3.883 224 I HA 0.117 4.294 4.170 0.012 0.000 0.326 224 I C 1.978 178.201 176.117 0.176 0.000 1.283 224 I CA 0.420 61.849 61.300 0.216 0.000 1.161 224 I CB -0.174 37.947 38.000 0.201 0.000 1.012 224 I HN -0.042 nan 8.210 nan 0.000 0.421 225 K N 2.103 122.594 120.400 0.151 0.000 2.032 225 K HA -0.088 4.240 4.320 0.012 0.000 0.209 225 K C -0.519 176.129 176.600 0.081 0.000 1.048 225 K CA 2.033 58.394 56.287 0.123 0.000 0.927 225 K CB -0.896 31.666 32.500 0.103 0.000 0.712 225 K HN 0.309 nan 8.250 nan 0.000 0.441 226 P HA -0.109 nan 4.420 nan 0.000 0.216 226 P C 0.841 178.191 177.300 0.084 0.000 1.150 226 P CA 1.482 64.625 63.100 0.072 0.000 0.837 226 P CB 0.042 31.797 31.700 0.092 0.000 0.786 227 T N -0.985 113.648 114.554 0.131 0.000 2.857 227 T HA -0.050 4.307 4.350 0.012 0.000 0.266 227 T C 1.874 176.633 174.700 0.098 0.000 1.048 227 T CA 1.400 63.577 62.100 0.129 0.000 1.139 227 T CB -0.832 68.153 68.868 0.195 0.000 0.874 227 T HN 0.025 nan 8.240 nan 0.000 0.455 228 A N 1.519 124.410 122.820 0.118 0.000 1.877 228 A HA 0.008 4.335 4.320 0.012 0.000 0.216 228 A C 2.282 179.908 177.584 0.070 0.000 1.186 228 A CA 1.225 53.354 52.037 0.153 0.000 0.620 228 A CB -0.913 18.230 19.000 0.239 0.000 0.822 228 A HN 0.461 nan 8.150 nan 0.000 0.443 229 L N -0.739 120.437 121.223 -0.079 0.000 2.046 229 L HA -0.214 4.134 4.340 0.012 0.000 0.208 229 L C 3.090 179.907 176.870 -0.088 0.000 1.077 229 L CA 1.092 55.814 54.840 -0.197 0.000 0.747 229 L CB -0.605 41.324 42.059 -0.216 0.000 0.896 229 L HN 0.449 nan 8.230 nan 0.000 0.432 230 A N 0.017 122.815 122.820 -0.038 0.000 1.902 230 A HA -0.210 4.117 4.320 0.012 0.000 0.217 230 A C 2.115 179.629 177.584 -0.117 0.000 1.181 230 A CA 1.814 53.813 52.037 -0.063 0.000 0.623 230 A CB -0.611 18.392 19.000 0.005 0.000 0.818 230 A HN 0.473 nan 8.150 nan 0.000 0.443 231 N N -0.050 118.680 118.700 0.050 0.000 2.142 231 N HA -0.111 4.637 4.740 0.012 0.000 0.186 231 N C 1.776 177.412 175.510 0.209 0.000 1.023 231 N CA 1.566 54.735 53.050 0.197 0.000 0.852 231 N CB -0.179 38.550 38.487 0.404 0.000 0.998 231 N HN 0.282 nan 8.380 nan 0.000 0.424 232 V N 1.645 121.666 119.914 0.179 0.000 2.261 232 V HA -0.215 3.912 4.120 0.012 0.000 0.246 232 V C 2.514 178.681 176.094 0.122 0.000 1.047 232 V CA 1.525 63.946 62.300 0.202 0.000 1.015 232 V CB -0.416 31.501 31.823 0.157 0.000 0.642 232 V HN 0.195 nan 8.190 nan 0.000 0.446 233 R N 0.929 121.422 120.500 -0.012 0.000 2.081 233 R HA -0.082 4.265 4.340 0.012 0.000 0.235 233 R C 2.141 178.387 176.300 -0.090 0.000 1.131 233 R CA 1.935 58.013 56.100 -0.036 0.000 0.960 233 R CB -1.013 29.230 30.300 -0.095 0.000 0.856 233 R HN 0.452 nan 8.270 nan 0.000 0.436 234 A N -0.766 121.845 122.820 -0.347 0.000 1.933 234 A HA -0.089 4.238 4.320 0.012 0.000 0.218 234 A C 1.982 179.289 177.584 -0.462 0.000 1.175 234 A CA 1.345 52.984 52.037 -0.664 0.000 0.628 234 A CB -0.650 17.305 19.000 -1.741 0.000 0.814 234 A HN 0.366 nan 8.150 nan 0.000 0.444 235 F N -2.215 117.668 119.950 -0.111 0.000 2.293 235 F HA 0.009 4.544 4.527 0.013 0.000 0.297 235 F C 2.086 177.931 175.800 0.075 0.000 1.089 235 F CA 0.700 58.730 58.000 0.050 0.000 1.377 235 F CB -0.820 38.277 39.000 0.161 0.000 1.051 235 F HN 0.420 nan 8.300 nan 0.000 0.511 236 Y N 1.308 121.695 120.300 0.145 0.000 2.207 236 Y HA -0.266 4.291 4.550 0.012 0.000 0.287 236 Y C 2.598 178.518 175.900 0.033 0.000 1.156 236 Y CA 2.057 60.206 58.100 0.082 0.000 1.182 236 Y CB -0.844 37.627 38.460 0.019 0.000 0.979 236 Y HN 0.102 nan 8.280 nan 0.000 0.521 237 T N -2.778 111.749 114.554 -0.044 0.000 3.129 237 T HA 0.128 4.485 4.350 0.012 0.000 0.251 237 T C 1.554 176.187 174.700 -0.112 0.000 1.117 237 T CA 0.538 62.551 62.100 -0.144 0.000 1.034 237 T CB -0.073 68.752 68.868 -0.072 0.000 0.968 237 T HN 0.360 nan 8.240 nan 0.000 0.526 238 R N -0.428 120.044 120.500 -0.047 0.000 2.369 238 R HA 0.450 4.797 4.340 0.012 0.000 0.210 238 R C 0.166 176.486 176.300 0.033 0.000 0.881 238 R CA -0.172 55.925 56.100 -0.005 0.000 1.031 238 R CB 0.352 30.666 30.300 0.023 0.000 1.184 238 R HN 0.318 nan 8.270 nan 0.000 0.581 239 L N 3.013 124.276 121.223 0.068 0.000 2.375 239 L HA 0.215 4.562 4.340 0.012 0.000 0.271 239 L C 0.215 177.078 176.870 -0.012 0.000 1.107 239 L CA -0.609 54.270 54.840 0.063 0.000 0.806 239 L CB 0.864 42.992 42.059 0.116 0.000 1.146 239 L HN 0.077 nan 8.230 nan 0.000 0.447 240 K N 2.717 123.108 120.400 -0.015 0.000 2.436 240 K HA 0.103 4.430 4.320 0.012 0.000 0.275 240 K C -1.887 174.695 176.600 -0.030 0.000 0.999 240 K CA -1.126 55.139 56.287 -0.037 0.000 0.980 240 K CB 0.391 32.866 32.500 -0.041 0.000 0.919 240 K HN 0.312 nan 8.250 nan 0.000 0.484 241 P HA -0.197 nan 4.420 nan 0.000 0.220 241 P C 0.200 177.499 177.300 -0.002 0.000 1.144 241 P CA 1.344 64.430 63.100 -0.024 0.000 0.800 241 P CB 0.223 31.904 31.700 -0.032 0.000 0.772 242 E N -0.021 120.170 120.200 -0.015 0.000 2.268 242 E HA -0.016 4.341 4.350 0.012 0.000 0.195 242 E C 0.953 177.548 176.600 -0.008 0.000 0.995 242 E CA 0.536 56.924 56.400 -0.020 0.000 0.836 242 E CB -0.567 29.113 29.700 -0.034 0.000 0.763 242 E HN 0.408 nan 8.360 nan 0.000 0.491 243 I N 2.014 122.594 120.570 0.016 0.000 2.297 243 I HA 0.087 4.265 4.170 0.012 0.000 0.291 243 I C 0.403 176.587 176.117 0.112 0.000 1.033 243 I CA -0.390 60.942 61.300 0.052 0.000 1.253 243 I CB 0.792 38.822 38.000 0.050 0.000 1.396 243 I HN -0.027 nan 8.210 nan 0.000 0.476 244 Q N 5.564 125.442 119.800 0.130 0.000 2.222 244 Q HA 0.627 4.974 4.340 0.012 0.000 0.211 244 Q C -0.669 175.554 176.000 0.373 0.000 1.013 244 Q CA -0.600 55.341 55.803 0.231 0.000 0.993 244 Q CB 1.923 30.748 28.738 0.145 0.000 1.151 244 Q HN 0.535 nan 8.270 nan 0.000 0.544 245 I N 0.867 121.682 120.570 0.409 0.000 2.545 245 I HA 0.392 4.569 4.170 0.012 0.000 0.292 245 I C -0.804 175.460 176.117 0.246 0.000 1.040 245 I CA -0.622 60.890 61.300 0.354 0.000 1.068 245 I CB 1.777 39.962 38.000 0.308 0.000 1.251 245 I HN 0.380 nan 8.210 nan 0.000 0.424 246 I N 4.231 124.904 120.570 0.172 0.000 2.354 246 I HA 0.416 4.593 4.170 0.012 0.000 0.292 246 I C 0.504 176.635 176.117 0.023 0.000 0.989 246 I CA -0.410 60.853 61.300 -0.062 0.000 1.188 246 I CB 1.754 39.632 38.000 -0.204 0.000 1.342 246 I HN 0.636 nan 8.210 nan 0.000 0.457 247 G N 3.914 112.690 108.800 -0.040 0.000 2.335 247 G HA2 0.612 4.579 3.960 0.012 0.000 0.316 247 G HA3 0.612 4.579 3.960 0.012 0.000 0.316 247 G C -0.624 174.151 174.900 -0.209 0.000 1.129 247 G CA -0.138 44.965 45.100 0.004 0.000 0.899 247 G HN 0.520 nan 8.290 nan 0.000 0.448 248 T N 0.072 114.583 114.554 -0.070 0.000 2.921 248 T HA 0.768 5.125 4.350 0.012 0.000 0.297 248 T C -0.047 174.686 174.700 0.055 0.000 1.013 248 T CA 0.110 62.167 62.100 -0.072 0.000 0.990 248 T CB 1.865 70.736 68.868 0.004 0.000 1.023 248 T HN 1.641 nan 8.240 nan 0.000 0.447 249 G N 0.494 109.324 108.800 0.051 0.000 2.677 249 G HA2 0.453 4.420 3.960 0.012 0.000 0.321 249 G HA3 0.453 4.420 3.960 0.012 0.000 0.321 249 G C 0.538 175.570 174.900 0.219 0.000 1.449 249 G CA 0.004 45.201 45.100 0.162 0.000 1.064 249 G HN 1.493 nan 8.290 nan 0.000 0.627 250 G N 0.305 109.197 108.800 0.154 0.000 2.179 250 G HA2 -0.225 3.742 3.960 0.012 0.000 0.257 250 G HA3 -0.225 3.742 3.960 0.012 0.000 0.257 250 G C 0.528 175.512 174.900 0.139 0.000 1.010 250 G CA 0.659 45.846 45.100 0.144 0.000 0.736 250 G HN 1.460 nan 8.290 nan 0.000 0.513 251 I N 0.639 121.274 120.570 0.109 0.000 2.337 251 I HA 0.356 4.534 4.170 0.012 0.000 0.291 251 I C 1.189 177.334 176.117 0.046 0.000 1.046 251 I CA 0.461 61.821 61.300 0.099 0.000 1.324 251 I CB 1.014 39.054 38.000 0.067 0.000 1.409 251 I HN 0.512 nan 8.210 nan 0.000 0.494 252 E N 3.505 123.730 120.200 0.041 0.000 2.653 252 E HA 0.098 4.455 4.350 0.012 0.000 0.218 252 E C 0.004 176.592 176.600 -0.021 0.000 0.911 252 E CA -0.213 56.180 56.400 -0.011 0.000 1.355 252 E CB 0.767 30.459 29.700 -0.013 0.000 1.314 252 E HN 0.583 nan 8.360 nan 0.000 0.686 253 T N -3.524 111.043 114.554 0.021 0.000 2.887 253 T HA 0.548 4.905 4.350 0.012 0.000 0.292 253 T C 1.142 175.885 174.700 0.071 0.000 1.087 253 T CA -0.340 61.770 62.100 0.017 0.000 1.009 253 T CB 1.308 70.187 68.868 0.020 0.000 1.203 253 T HN -0.009 nan 8.240 nan 0.000 0.518 254 G N -0.552 108.287 108.800 0.064 0.000 2.432 254 G HA2 -0.177 3.790 3.960 0.012 0.000 0.219 254 G HA3 -0.177 3.790 3.960 0.012 0.000 0.219 254 G C 1.220 176.231 174.900 0.186 0.000 1.135 254 G CA 1.012 46.196 45.100 0.140 0.000 0.767 254 G HN 0.846 nan 8.290 nan 0.000 0.550 255 Q N 0.213 120.086 119.800 0.121 0.000 2.084 255 Q HA -0.133 4.215 4.340 0.012 0.000 0.202 255 Q C 1.884 178.019 176.000 0.224 0.000 0.978 255 Q CA 1.542 57.433 55.803 0.146 0.000 0.844 255 Q CB -0.108 28.671 28.738 0.069 0.000 0.898 255 Q HN 0.365 nan 8.270 nan 0.000 0.426 256 D N 0.264 120.776 120.400 0.185 0.000 2.144 256 D HA -0.149 4.499 4.640 0.012 0.000 0.199 256 D C 1.707 178.188 176.300 0.302 0.000 0.984 256 D CA 1.303 55.432 54.000 0.214 0.000 0.834 256 D CB -0.194 40.717 40.800 0.185 0.000 0.955 256 D HN 0.390 nan 8.370 nan 0.000 0.465 257 A N 0.663 123.668 122.820 0.309 0.000 1.902 257 A HA -0.174 4.153 4.320 0.012 0.000 0.217 257 A C 2.100 179.877 177.584 0.321 0.000 1.181 257 A CA 0.975 53.213 52.037 0.336 0.000 0.623 257 A CB -1.017 18.268 19.000 0.475 0.000 0.818 257 A HN 0.223 nan 8.150 nan 0.000 0.443 258 F N 1.085 121.143 119.950 0.181 0.000 2.126 258 F HA -0.183 4.350 4.527 0.010 0.000 0.299 258 F C 2.176 178.056 175.800 0.133 0.000 1.096 258 F CA 2.249 60.332 58.000 0.139 0.000 1.255 258 F CB -0.325 38.687 39.000 0.020 0.000 0.997 258 F HN 0.385 nan 8.300 nan 0.000 0.479 259 E N -1.134 119.136 120.200 0.116 0.000 2.077 259 E HA -0.241 4.117 4.350 0.012 0.000 0.193 259 E C 2.208 178.753 176.600 -0.093 0.000 0.989 259 E CA 1.345 57.725 56.400 -0.033 0.000 0.800 259 E CB -0.423 29.294 29.700 0.027 0.000 0.746 259 E HN 0.555 nan 8.360 nan 0.000 0.452 260 H N 0.405 119.461 119.070 -0.022 0.000 2.353 260 H HA -0.081 4.483 4.556 0.014 0.000 0.300 260 H C 2.344 177.607 175.328 -0.108 0.000 1.090 260 H CA 1.131 57.154 56.048 -0.043 0.000 1.327 260 H CB 0.003 29.763 29.762 -0.003 0.000 1.383 260 H HN 0.152 nan 8.280 nan 0.000 0.508 261 L N 0.006 121.252 121.223 0.038 0.000 2.046 261 L HA -0.188 4.159 4.340 0.012 0.000 0.208 261 L C 2.619 179.355 176.870 -0.223 0.000 1.077 261 L CA 0.428 55.250 54.840 -0.031 0.000 0.747 261 L CB -0.343 41.784 42.059 0.113 0.000 0.896 261 L HN 0.134 nan 8.230 nan 0.000 0.432 262 L N -0.531 120.550 121.223 -0.236 0.000 2.079 262 L HA -0.241 4.106 4.340 0.012 0.000 0.210 262 L C 2.442 179.107 176.870 -0.341 0.000 1.081 262 L CA 1.665 56.332 54.840 -0.289 0.000 0.752 262 L CB -0.535 41.300 42.059 -0.373 0.000 0.896 262 L HN 0.313 nan 8.230 nan 0.000 0.433 263 C N -0.599 118.515 119.300 -0.311 0.000 2.448 263 C HA 0.320 4.787 4.460 0.012 0.000 0.280 263 C C 1.871 176.513 174.990 -0.579 0.000 1.398 263 C CA 0.643 59.470 59.018 -0.318 0.000 1.774 263 C CB -1.153 26.462 27.740 -0.209 0.000 1.888 263 C HN 0.842 nan 8.230 nan 0.000 0.519 264 G N -0.925 107.430 108.800 -0.741 0.000 2.234 264 G HA2 0.146 4.114 3.960 0.012 0.000 0.153 264 G HA3 0.146 4.114 3.960 0.012 0.000 0.153 264 G C 0.041 174.732 174.900 -0.350 0.000 1.013 264 G CA 0.022 44.393 45.100 -1.216 0.000 0.712 264 G HN 0.748 nan 8.290 nan 0.000 0.491 265 A N 0.102 122.866 122.820 -0.095 0.000 2.407 265 A HA 0.726 5.053 4.320 0.012 0.000 0.248 265 A C 1.300 178.975 177.584 0.152 0.000 1.082 265 A CA 1.422 53.510 52.037 0.086 0.000 0.785 265 A CB 0.596 19.646 19.000 0.083 0.000 1.020 265 A HN 0.487 nan 8.150 nan 0.000 0.489 266 T N 1.609 116.220 114.554 0.095 0.000 3.044 266 T HA 0.186 4.543 4.350 0.012 0.000 0.237 266 T C 0.733 175.293 174.700 -0.233 0.000 1.001 266 T CA 0.463 62.551 62.100 -0.020 0.000 1.160 266 T CB -0.075 68.883 68.868 0.150 0.000 0.889 266 T HN 0.564 nan 8.240 nan 0.000 0.442 267 M N 1.416 120.760 119.600 -0.427 0.000 2.528 267 M HA 0.555 5.042 4.480 0.012 0.000 0.318 267 M C -0.965 175.062 176.300 -0.454 0.000 1.195 267 M CA -0.786 54.135 55.300 -0.632 0.000 1.000 267 M CB 1.319 33.260 32.600 -1.098 0.000 1.615 267 M HN 0.094 nan 8.290 nan 0.000 0.469 268 L N 1.375 122.336 121.223 -0.437 0.000 2.386 268 L HA 0.500 4.848 4.340 0.012 0.000 0.271 268 L C -0.476 176.283 176.870 -0.184 0.000 0.993 268 L CA -0.628 54.027 54.840 -0.307 0.000 0.819 268 L CB 2.215 44.089 42.059 -0.308 0.000 1.294 268 L HN 0.602 nan 8.230 nan 0.000 0.414 269 Q N 3.336 123.049 119.800 -0.146 0.000 2.337 269 Q HA 0.643 4.990 4.340 0.012 0.000 0.266 269 Q C -1.159 174.844 176.000 0.005 0.000 1.023 269 Q CA -0.618 55.153 55.803 -0.054 0.000 0.829 269 Q CB 3.287 31.971 28.738 -0.090 0.000 1.306 269 Q HN 0.505 nan 8.270 nan 0.000 0.449 270 I N 1.311 121.921 120.570 0.067 0.000 2.362 270 I HA 0.348 4.526 4.170 0.012 0.000 0.289 270 I C 0.606 176.737 176.117 0.022 0.000 0.994 270 I CA -0.295 61.017 61.300 0.019 0.000 1.158 270 I CB 1.644 39.603 38.000 -0.068 0.000 1.315 270 I HN 0.827 nan 8.210 nan 0.000 0.451 271 G N 2.926 111.746 108.800 0.033 0.000 2.571 271 G HA2 -0.007 3.960 3.960 0.012 0.000 0.225 271 G HA3 -0.007 3.960 3.960 0.012 0.000 0.225 271 G C 1.095 176.043 174.900 0.081 0.000 1.731 271 G CA 0.475 45.612 45.100 0.063 0.000 0.858 271 G HN 0.459 nan 8.290 nan 0.000 0.611 272 T N 2.177 116.785 114.554 0.090 0.000 2.624 272 T HA -0.173 4.185 4.350 0.012 0.000 0.268 272 T C 2.688 177.440 174.700 0.087 0.000 1.041 272 T CA 2.242 64.407 62.100 0.108 0.000 1.159 272 T CB -0.567 68.356 68.868 0.092 0.000 0.863 272 T HN 0.405 nan 8.240 nan 0.000 0.434 273 A N 0.877 123.714 122.820 0.029 0.000 1.933 273 A HA -0.006 4.321 4.320 0.012 0.000 0.218 273 A C 2.247 179.798 177.584 -0.055 0.000 1.175 273 A CA 1.382 53.408 52.037 -0.018 0.000 0.628 273 A CB -0.684 18.283 19.000 -0.056 0.000 0.814 273 A HN 0.435 nan 8.150 nan 0.000 0.444 274 L N -1.155 120.022 121.223 -0.077 0.000 2.109 274 L HA -0.124 4.223 4.340 0.012 0.000 0.207 274 L C 2.310 179.164 176.870 -0.025 0.000 1.086 274 L CA 2.459 57.216 54.840 -0.137 0.000 0.760 274 L CB -0.787 41.180 42.059 -0.154 0.000 0.910 274 L HN 0.586 nan 8.230 nan 0.000 0.437 275 H N 0.290 119.332 119.070 -0.046 0.000 2.387 275 H HA -0.142 4.422 4.556 0.013 0.000 0.299 275 H C 1.971 177.280 175.328 -0.032 0.000 1.090 275 H CA 1.970 57.988 56.048 -0.050 0.000 1.332 275 H CB 0.339 30.039 29.762 -0.102 0.000 1.386 275 H HN 0.414 nan 8.280 nan 0.000 0.516 276 K N -0.063 120.446 120.400 0.182 0.000 2.116 276 K HA -0.068 4.259 4.320 0.012 0.000 0.203 276 K C 2.149 178.767 176.600 0.030 0.000 1.052 276 K CA 1.097 57.456 56.287 0.121 0.000 0.952 276 K CB 0.247 32.797 32.500 0.082 0.000 0.729 276 K HN 0.309 nan 8.250 nan 0.000 0.446 277 E N -0.189 119.998 120.200 -0.023 0.000 2.307 277 E HA 0.054 4.411 4.350 0.012 0.000 0.195 277 E C 0.184 176.734 176.600 -0.083 0.000 0.975 277 E CA 0.392 56.755 56.400 -0.063 0.000 0.878 277 E CB 0.578 30.217 29.700 -0.102 0.000 0.845 277 E HN 0.296 nan 8.360 nan 0.000 0.488 278 G N 0.582 109.321 108.800 -0.103 0.000 2.712 278 G HA2 -0.179 3.789 3.960 0.012 0.000 0.683 278 G HA3 -0.179 3.789 3.960 0.012 0.000 0.683 278 G C -2.175 172.598 174.900 -0.212 0.000 1.320 278 G CA -0.417 44.609 45.100 -0.124 0.000 0.847 278 G HN 0.027 nan 8.290 nan 0.000 0.553 279 P HA 0.015 nan 4.420 nan 0.000 0.222 279 P C 1.942 179.230 177.300 -0.021 0.000 1.142 279 P CA 2.238 65.268 63.100 -0.116 0.000 0.788 279 P CB 0.005 31.619 31.700 -0.143 0.000 0.767 280 A N -0.617 122.156 122.820 -0.078 0.000 2.121 280 A HA -0.151 4.176 4.320 0.012 0.000 0.218 280 A C 2.067 179.583 177.584 -0.113 0.000 1.154 280 A CA 0.745 52.747 52.037 -0.058 0.000 0.679 280 A CB -1.543 17.423 19.000 -0.056 0.000 0.795 280 A HN 0.226 nan 8.150 nan 0.000 0.458 281 I N -1.456 118.973 120.570 -0.236 0.000 2.264 281 I HA -0.266 3.911 4.170 0.012 0.000 0.248 281 I C 1.944 177.832 176.117 -0.381 0.000 1.111 281 I CA 1.554 62.648 61.300 -0.343 0.000 1.382 281 I CB -0.142 37.577 38.000 -0.469 0.000 1.060 281 I HN 0.356 nan 8.210 nan 0.000 0.418 282 F N 1.164 120.998 119.950 -0.193 0.000 2.171 282 F HA -0.245 4.302 4.527 0.034 0.000 0.300 282 F C 2.198 177.865 175.800 -0.222 0.000 1.090 282 F CA 1.941 59.791 58.000 -0.251 0.000 1.293 282 F CB -0.930 37.978 39.000 -0.152 0.000 1.013 282 F HN 0.217 nan 8.300 nan 0.000 0.486 283 D N -0.043 120.380 120.400 0.038 0.000 2.097 283 D HA -0.189 4.458 4.640 0.012 0.000 0.195 283 D C 2.423 178.694 176.300 -0.049 0.000 0.989 283 D CA 1.277 55.279 54.000 0.004 0.000 0.827 283 D CB -0.080 40.724 40.800 0.007 0.000 0.966 283 D HN 0.102 nan 8.370 nan 0.000 0.456 284 R N 0.071 120.519 120.500 -0.086 0.000 2.073 284 R HA -0.080 4.268 4.340 0.012 0.000 0.234 284 R C 2.517 178.744 176.300 -0.122 0.000 1.134 284 R CA 1.263 57.306 56.100 -0.094 0.000 0.952 284 R CB -0.533 29.706 30.300 -0.102 0.000 0.850 284 R HN 0.336 nan 8.270 nan 0.000 0.433 285 I N 0.545 120.983 120.570 -0.220 0.000 2.394 285 I HA -0.212 3.965 4.170 0.012 0.000 0.251 285 I C 1.908 177.884 176.117 -0.234 0.000 1.136 285 I CA 1.015 62.148 61.300 -0.279 0.000 1.425 285 I CB 0.090 37.803 38.000 -0.479 0.000 1.079 285 I HN 0.306 nan 8.210 nan 0.000 0.425 286 I N 0.632 121.068 120.570 -0.222 0.000 2.252 286 I HA -0.307 3.870 4.170 0.012 0.000 0.245 286 I C 2.379 178.536 176.117 0.067 0.000 1.102 286 I CA 1.385 62.695 61.300 0.016 0.000 1.385 286 I CB -0.273 37.766 38.000 0.065 0.000 1.064 286 I HN 0.116 nan 8.210 nan 0.000 0.414 287 K N 0.532 120.941 120.400 0.015 0.000 2.057 287 K HA -0.193 4.134 4.320 0.012 0.000 0.207 287 K C 1.985 178.600 176.600 0.025 0.000 1.049 287 K CA 1.434 57.735 56.287 0.024 0.000 0.931 287 K CB -0.114 32.387 32.500 0.003 0.000 0.714 287 K HN 0.356 nan 8.250 nan 0.000 0.440 288 E N 0.661 120.867 120.200 0.009 0.000 2.077 288 E HA -0.202 4.155 4.350 0.012 0.000 0.193 288 E C 1.970 178.598 176.600 0.046 0.000 0.989 288 E CA 0.873 57.280 56.400 0.011 0.000 0.800 288 E CB -0.060 29.638 29.700 -0.003 0.000 0.746 288 E HN 0.096 nan 8.360 nan 0.000 0.452 289 L N 1.650 122.943 121.223 0.117 0.000 2.056 289 L HA -0.161 4.187 4.340 0.012 0.000 0.207 289 L C 1.859 178.816 176.870 0.145 0.000 1.078 289 L CA 1.817 56.770 54.840 0.188 0.000 0.749 289 L CB -0.239 42.037 42.059 0.362 0.000 0.901 289 L HN 0.027 nan 8.230 nan 0.000 0.433 290 E N -0.669 119.613 120.200 0.138 0.000 2.110 290 E HA -0.281 4.076 4.350 0.012 0.000 0.193 290 E C 2.023 178.657 176.600 0.058 0.000 0.988 290 E CA 1.266 57.736 56.400 0.116 0.000 0.804 290 E CB -0.048 29.715 29.700 0.105 0.000 0.745 290 E HN 0.634 nan 8.360 nan 0.000 0.458 291 E N 0.821 121.036 120.200 0.025 0.000 2.077 291 E HA -0.182 4.175 4.350 0.012 0.000 0.193 291 E C 2.037 178.600 176.600 -0.062 0.000 0.989 291 E CA 0.802 57.193 56.400 -0.015 0.000 0.800 291 E CB 0.021 29.708 29.700 -0.022 0.000 0.746 291 E HN 0.211 nan 8.360 nan 0.000 0.452 292 I N 0.384 120.898 120.570 -0.093 0.000 2.179 292 I HA -0.316 3.861 4.170 0.012 0.000 0.242 292 I C 2.555 178.537 176.117 -0.224 0.000 1.088 292 I CA 1.162 62.325 61.300 -0.227 0.000 1.357 292 I CB -0.218 37.568 38.000 -0.358 0.000 1.051 292 I HN 0.260 nan 8.210 nan 0.000 0.409 293 M N 0.090 119.647 119.600 -0.072 0.000 2.159 293 M HA -0.206 4.282 4.480 0.012 0.000 0.263 293 M C 2.003 178.307 176.300 0.007 0.000 1.063 293 M CA 1.599 56.939 55.300 0.066 0.000 1.110 293 M CB -0.541 32.211 32.600 0.254 0.000 1.374 293 M HN 0.261 nan 8.290 nan 0.000 0.411 294 N N 0.372 119.067 118.700 -0.008 0.000 2.084 294 N HA -0.155 4.593 4.740 0.012 0.000 0.190 294 N C 1.654 177.116 175.510 -0.080 0.000 1.030 294 N CA 1.348 54.385 53.050 -0.020 0.000 0.849 294 N CB -0.387 38.095 38.487 -0.009 0.000 1.012 294 N HN 0.497 nan 8.380 nan 0.000 0.423 295 Q N 0.450 120.180 119.800 -0.117 0.000 2.170 295 Q HA -0.057 4.291 4.340 0.012 0.000 0.203 295 Q C 1.260 177.137 176.000 -0.205 0.000 0.976 295 Q CA 1.127 56.844 55.803 -0.142 0.000 0.858 295 Q CB -0.024 28.626 28.738 -0.148 0.000 0.907 295 Q HN 0.339 nan 8.270 nan 0.000 0.433 296 K N -0.849 119.363 120.400 -0.314 0.000 2.444 296 K HA 0.090 4.417 4.320 0.012 0.000 0.193 296 K C 0.711 176.988 176.600 -0.538 0.000 1.024 296 K CA 0.442 56.420 56.287 -0.516 0.000 1.077 296 K CB 0.643 32.633 32.500 -0.850 0.000 0.833 296 K HN 0.306 nan 8.250 nan 0.000 0.517 297 G N 1.273 109.907 108.800 -0.276 0.000 2.176 297 G HA2 -0.257 3.710 3.960 0.012 0.000 0.252 297 G HA3 -0.257 3.710 3.960 0.012 0.000 0.252 297 G C -0.605 174.312 174.900 0.029 0.000 1.024 297 G CA -0.128 44.902 45.100 -0.115 0.000 0.755 297 G HN 0.152 nan 8.290 nan 0.000 0.507 298 Y N -0.203 120.149 120.300 0.087 0.000 2.323 298 Y HA 0.523 5.081 4.550 0.012 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 1.420 40.046 38.460 0.276 0.000 1.200 298 Y HN 0.254 nan 8.280 nan 0.000 0.472 299 Q N 1.133 121.121 119.800 0.313 0.000 2.280 299 Q HA 0.177 4.525 4.340 0.012 0.000 0.228 299 Q C -0.149 175.953 176.000 0.170 0.000 0.857 299 Q CA 0.137 56.059 55.803 0.198 0.000 0.939 299 Q CB 0.886 29.707 28.738 0.138 0.000 1.114 299 Q HN 0.645 nan 8.270 nan 0.000 0.514 300 S N -1.601 114.204 115.700 0.175 0.000 2.570 300 S HA 0.362 4.839 4.470 0.012 0.000 0.270 300 S C 0.376 174.985 174.600 0.015 0.000 1.149 300 S CA -0.718 57.537 58.200 0.091 0.000 0.837 300 S CB 0.718 63.939 63.200 0.034 0.000 1.124 300 S HN 0.144 nan 8.310 nan 0.000 0.465 301 I N 1.668 122.180 120.570 -0.097 0.000 2.454 301 I HA -0.097 4.080 4.170 0.012 0.000 0.254 301 I C 2.737 178.478 176.117 -0.626 0.000 1.156 301 I CA 1.458 62.486 61.300 -0.453 0.000 1.433 301 I CB -0.597 37.221 38.000 -0.303 0.000 1.082 301 I HN 0.860 nan 8.210 nan 0.000 0.432 302 A N 0.362 122.995 122.820 -0.311 0.000 2.070 302 A HA -0.214 4.114 4.320 0.012 0.000 0.220 302 A C 1.826 179.276 177.584 -0.223 0.000 1.159 302 A CA 1.662 53.560 52.037 -0.230 0.000 0.656 302 A CB -0.453 18.474 19.000 -0.121 0.000 0.800 302 A HN 0.329 nan 8.150 nan 0.000 0.453 303 D N -0.618 119.638 120.400 -0.240 0.000 2.178 303 D HA -0.120 4.527 4.640 0.012 0.000 0.201 303 D C 1.168 177.314 176.300 -0.256 0.000 0.980 303 D CA 1.790 55.679 54.000 -0.184 0.000 0.842 303 D CB -0.208 40.509 40.800 -0.138 0.000 0.948 303 D HN 0.763 nan 8.370 nan 0.000 0.472 304 F N -2.271 117.441 119.950 -0.397 0.000 2.856 304 F HA 0.243 4.777 4.527 0.012 0.000 0.338 304 F C 0.471 176.136 175.800 -0.224 0.000 1.100 304 F CA -0.800 56.992 58.000 -0.346 0.000 1.150 304 F CB -0.864 37.840 39.000 -0.493 0.000 1.101 304 F HN -0.172 nan 8.300 nan 0.000 0.548 305 H N 2.335 120.981 119.070 -0.708 0.000 3.125 305 H HA 0.235 4.800 4.556 0.015 0.000 0.310 305 H C 1.438 176.590 175.328 -0.293 0.000 0.980 305 H CA 1.649 57.390 56.048 -0.512 0.000 1.422 305 H CB 0.726 30.223 29.762 -0.440 0.000 1.432 305 H HN 0.719 nan 8.280 nan 0.000 0.577 306 G N 4.873 113.109 108.800 -0.939 0.000 2.175 306 G HA2 -0.333 3.634 3.960 0.012 0.000 0.265 306 G HA3 -0.333 3.634 3.960 0.012 0.000 0.265 306 G C 0.836 175.562 174.900 -0.289 0.000 0.979 306 G CA 0.690 45.296 45.100 -0.823 0.000 0.663 306 G HN 0.686 nan 8.290 nan 0.000 0.533 307 K N -0.263 120.028 120.400 -0.181 0.000 2.745 307 K HA 0.338 4.666 4.320 0.012 0.000 0.223 307 K C 0.766 177.348 176.600 -0.031 0.000 1.057 307 K CA -0.576 55.681 56.287 -0.050 0.000 1.217 307 K CB 0.207 32.710 32.500 0.004 0.000 0.993 307 K HN 0.348 nan 8.250 nan 0.000 0.478 308 L N 1.913 123.092 121.223 -0.074 0.000 2.513 308 L HA -0.008 4.340 4.340 0.012 0.000 0.272 308 L C -0.380 176.484 176.870 -0.011 0.000 1.187 308 L CA 0.627 55.436 54.840 -0.051 0.000 0.895 308 L CB 0.202 42.212 42.059 -0.082 0.000 1.147 308 L HN 0.007 nan 8.230 nan 0.000 0.483 309 K N 3.296 123.701 120.400 0.008 0.000 2.118 309 K HA 0.445 4.773 4.320 0.012 0.000 0.267 309 K C -0.068 176.538 176.600 0.010 0.000 0.991 309 K CA -0.541 55.756 56.287 0.017 0.000 0.916 309 K CB 1.199 33.717 32.500 0.030 0.000 1.041 309 K HN 0.667 nan 8.250 nan 0.000 0.455 310 S N 1.487 117.192 115.700 0.009 0.000 2.672 310 S HA 0.425 4.902 4.470 0.012 0.000 0.276 310 S C 0.126 174.731 174.600 0.009 0.000 1.207 310 S CA -0.805 57.398 58.200 0.005 0.000 1.002 310 S CB 0.603 63.804 63.200 0.002 0.000 0.998 310 S HN 0.328 nan 8.310 nan 0.000 0.542 311 L N 0.000 121.228 121.223 0.008 0.000 2.949 311 L HA 0.000 4.347 4.340 0.012 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