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 1dor_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 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 1 M CB 0.000 32.672 32.600 0.119 0.000 1.302 2 L N 2.272 123.561 121.223 0.110 0.000 2.818 2 L HA 0.315 4.654 4.340 -0.002 0.000 0.243 2 L C 0.062 176.969 176.870 0.062 0.000 1.185 2 L CA -0.359 54.541 54.840 0.100 0.000 0.988 2 L CB -0.564 41.583 42.059 0.147 0.000 1.292 2 L HN 0.476 nan 8.230 nan 0.000 0.519 3 N N -0.030 118.706 118.700 0.060 0.000 2.357 3 N HA 0.058 4.796 4.740 -0.002 0.000 0.257 3 N C -0.375 175.159 175.510 0.039 0.000 1.250 3 N CA 0.293 53.376 53.050 0.056 0.000 0.862 3 N CB 0.386 38.899 38.487 0.044 0.000 1.066 3 N HN -0.082 nan 8.380 nan 0.000 0.468 4 T N 1.186 115.789 114.554 0.081 0.000 2.893 4 T HA 0.407 4.756 4.350 -0.002 0.000 0.293 4 T C -0.702 174.108 174.700 0.183 0.000 1.027 4 T CA -0.708 61.444 62.100 0.086 0.000 0.988 4 T CB 1.686 70.588 68.868 0.057 0.000 1.043 4 T HN 0.510 nan 8.240 nan 0.000 0.461 5 T N 3.004 117.644 114.554 0.143 0.000 2.786 5 T HA 0.670 5.019 4.350 -0.002 0.000 0.283 5 T C -1.365 173.498 174.700 0.272 0.000 0.992 5 T CA -0.457 61.745 62.100 0.170 0.000 0.954 5 T CB 0.263 69.164 68.868 0.055 0.000 0.934 5 T HN 0.490 nan 8.240 nan 0.000 0.440 6 F N 2.385 122.473 119.950 0.231 0.000 2.588 6 F HA 0.531 5.057 4.527 -0.002 0.000 0.314 6 F C 0.162 176.109 175.800 0.246 0.000 1.134 6 F CA -0.454 57.669 58.000 0.204 0.000 0.961 6 F CB 1.177 40.266 39.000 0.148 0.000 1.239 6 F HN 0.805 nan 8.300 nan 0.000 0.448 7 A N 4.293 126.808 122.820 -0.508 0.000 2.745 7 A HA -0.281 4.038 4.320 -0.002 0.000 0.296 7 A C 0.730 178.271 177.584 -0.071 0.000 1.500 7 A CA 1.142 53.007 52.037 -0.288 0.000 0.766 7 A CB -2.391 16.488 19.000 -0.201 0.000 1.030 7 A HN 1.341 nan 8.150 nan 0.000 0.489 8 N N -3.386 115.281 118.700 -0.055 0.000 2.708 8 N HA -0.195 4.544 4.740 -0.002 0.000 0.249 8 N C 0.047 175.529 175.510 -0.048 0.000 1.097 8 N CA 1.807 54.831 53.050 -0.042 0.000 0.710 8 N CB -1.579 36.873 38.487 -0.058 0.000 1.032 8 N HN 2.070 nan 8.380 nan 0.000 0.551 9 A N -0.229 122.580 122.820 -0.017 0.000 2.413 9 A HA 0.695 5.014 4.320 -0.002 0.000 0.307 9 A C -0.160 177.290 177.584 -0.223 0.000 1.087 9 A CA -0.718 51.213 52.037 -0.177 0.000 0.750 9 A CB 1.817 20.659 19.000 -0.263 0.000 1.296 9 A HN 0.094 nan 8.150 nan 0.000 0.423 10 K N 0.673 120.851 120.400 -0.371 0.000 2.206 10 K HA 0.620 4.938 4.320 -0.002 0.000 0.264 10 K C -1.748 174.579 176.600 -0.456 0.000 0.967 10 K CA 0.009 56.153 56.287 -0.238 0.000 0.844 10 K CB 1.376 33.801 32.500 -0.126 0.000 1.099 10 K HN 0.532 nan 8.250 nan 0.000 0.441 11 F N -0.030 119.941 119.950 0.035 0.000 2.546 11 F HA 0.306 4.832 4.527 -0.002 0.000 0.320 11 F C 1.110 176.919 175.800 0.016 0.000 1.076 11 F CA -0.776 57.240 58.000 0.027 0.000 0.928 11 F CB 1.710 40.722 39.000 0.020 0.000 1.189 11 F HN 0.620 nan 8.300 nan 0.000 0.465 12 A N 2.117 125.055 122.820 0.198 0.000 1.972 12 A HA -0.035 4.284 4.320 -0.002 0.000 0.219 12 A C 0.281 177.945 177.584 0.132 0.000 1.169 12 A CA 1.932 54.047 52.037 0.129 0.000 0.635 12 A CB -0.928 18.137 19.000 0.109 0.000 0.810 12 A HN 0.887 nan 8.150 nan 0.000 0.446 13 N N -3.858 114.928 118.700 0.143 0.000 2.927 13 N HA 0.361 5.100 4.740 -0.002 0.000 0.248 13 N C -2.918 172.573 175.510 -0.032 0.000 1.443 13 N CA -1.156 51.952 53.050 0.096 0.000 0.870 13 N CB 0.912 39.531 38.487 0.220 0.000 1.444 13 N HN -0.185 nan 8.380 nan 0.000 0.519 14 P HA 0.164 nan 4.420 nan 0.000 0.249 14 P C -0.795 176.202 177.300 -0.505 0.000 1.229 14 P CA 0.299 63.136 63.100 -0.438 0.000 0.788 14 P CB -0.094 31.306 31.700 -0.500 0.000 1.072 15 F N 2.287 122.175 119.950 -0.103 0.000 2.412 15 F HA 0.406 4.932 4.527 -0.002 0.000 0.348 15 F C 1.259 176.954 175.800 -0.175 0.000 1.102 15 F CA -0.302 57.669 58.000 -0.049 0.000 1.196 15 F CB 0.498 39.600 39.000 0.170 0.000 1.144 15 F HN -0.155 nan 8.300 nan 0.000 0.541 16 M N 1.730 121.384 119.600 0.090 0.000 2.683 16 M HA 0.473 4.952 4.480 -0.002 0.000 0.274 16 M C -1.224 175.183 176.300 0.178 0.000 1.272 16 M CA -1.246 54.014 55.300 -0.066 0.000 0.833 16 M CB 2.129 34.538 32.600 -0.319 0.000 1.708 16 M HN 0.503 nan 8.290 nan 0.000 0.463 17 N N 1.062 119.867 118.700 0.174 0.000 2.467 17 N HA 0.529 5.268 4.740 -0.002 0.000 0.262 17 N C -0.900 174.656 175.510 0.077 0.000 1.234 17 N CA -0.340 52.850 53.050 0.233 0.000 0.952 17 N CB 1.155 39.775 38.487 0.220 0.000 1.158 17 N HN 0.827 nan 8.380 nan 0.000 0.463 18 A N 0.642 123.504 122.820 0.070 0.000 2.316 18 A HA 0.303 4.622 4.320 -0.002 0.000 0.284 18 A C 0.449 178.057 177.584 0.040 0.000 1.115 18 A CA -0.651 51.404 52.037 0.031 0.000 0.812 18 A CB 0.206 19.230 19.000 0.040 0.000 1.064 18 A HN 0.760 nan 8.150 nan 0.000 0.489 19 S N 0.486 116.201 115.700 0.024 0.000 2.552 19 S HA 0.409 4.878 4.470 -0.002 0.000 0.289 19 S C 1.437 176.048 174.600 0.018 0.000 1.304 19 S CA 1.263 59.473 58.200 0.016 0.000 1.063 19 S CB -0.058 63.147 63.200 0.008 0.000 0.848 19 S HN 2.401 nan 8.310 nan 0.000 0.499 20 G N 2.748 111.550 108.800 0.004 0.000 2.232 20 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.226 20 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.226 20 G C -0.099 174.824 174.900 0.039 0.000 0.996 20 G CA 0.008 45.116 45.100 0.013 0.000 0.626 20 G HN 1.077 nan 8.290 nan 0.000 0.509 21 V N 0.206 120.158 119.914 0.064 0.000 2.417 21 V HA 0.646 4.765 4.120 -0.002 0.000 0.291 21 V C 0.777 176.941 176.094 0.117 0.000 1.024 21 V CA 0.271 62.625 62.300 0.089 0.000 0.861 21 V CB 1.222 33.118 31.823 0.121 0.000 0.985 21 V HN 0.650 nan 8.190 nan 0.000 0.436 22 H N 2.867 121.898 119.070 -0.066 0.000 2.713 22 H HA -0.220 4.334 4.556 -0.002 0.000 0.311 22 H C 0.611 175.919 175.328 -0.034 0.000 1.175 22 H CA 0.989 56.996 56.048 -0.069 0.000 1.143 22 H CB -0.657 29.075 29.762 -0.050 0.000 1.434 22 H HN 1.010 nan 8.280 nan 0.000 0.418 23 C N -2.076 117.230 119.300 0.009 0.000 3.680 23 C HA 0.348 4.807 4.460 -0.002 0.000 0.301 23 C C 1.672 176.683 174.990 0.034 0.000 2.566 23 C CA -0.174 58.864 59.018 0.033 0.000 1.614 23 C CB -1.192 26.586 27.740 0.063 0.000 3.388 23 C HN 0.574 nan 8.230 nan 0.000 0.384 24 M N 3.319 122.923 119.600 0.007 0.000 2.193 24 M HA 0.164 4.643 4.480 -0.002 0.000 0.265 24 M C 1.088 177.482 176.300 0.156 0.000 1.071 24 M CA 2.414 57.757 55.300 0.072 0.000 1.140 24 M CB -0.006 32.583 32.600 -0.019 0.000 1.369 24 M HN 0.634 nan 8.290 nan 0.000 0.423 25 T N -2.606 111.977 114.554 0.048 0.000 2.949 25 T HA 0.432 4.780 4.350 -0.002 0.000 0.287 25 T C 1.096 175.793 174.700 -0.005 0.000 1.034 25 T CA -0.777 61.360 62.100 0.061 0.000 1.018 25 T CB 0.761 69.616 68.868 -0.021 0.000 1.135 25 T HN 0.247 nan 8.240 nan 0.000 0.532 26 I N 0.402 120.946 120.570 -0.044 0.000 2.335 26 I HA -0.133 4.036 4.170 -0.002 0.000 0.251 26 I C 2.800 178.801 176.117 -0.194 0.000 1.129 26 I CA 1.570 62.665 61.300 -0.342 0.000 1.402 26 I CB -0.271 37.545 38.000 -0.307 0.000 1.069 26 I HN 0.884 nan 8.210 nan 0.000 0.424 27 E N 0.994 121.141 120.200 -0.088 0.000 2.077 27 E HA -0.257 4.092 4.350 -0.002 0.000 0.193 27 E C 1.636 178.196 176.600 -0.067 0.000 0.989 27 E CA 1.538 57.901 56.400 -0.061 0.000 0.800 27 E CB 0.102 29.773 29.700 -0.048 0.000 0.746 27 E HN 0.421 nan 8.360 nan 0.000 0.452 28 D N 0.617 120.959 120.400 -0.098 0.000 2.084 28 D HA -0.170 4.469 4.640 -0.002 0.000 0.194 28 D C 2.203 178.498 176.300 -0.008 0.000 0.990 28 D CA 0.944 54.885 54.000 -0.098 0.000 0.826 28 D CB -0.333 40.357 40.800 -0.183 0.000 0.971 28 D HN 0.261 nan 8.370 nan 0.000 0.453 29 L N 1.050 122.214 121.223 -0.099 0.000 2.042 29 L HA -0.173 4.165 4.340 -0.002 0.000 0.210 29 L C 2.421 179.145 176.870 -0.244 0.000 1.076 29 L CA 1.053 55.780 54.840 -0.188 0.000 0.749 29 L CB -0.360 41.582 42.059 -0.196 0.000 0.893 29 L HN -0.058 nan 8.230 nan 0.000 0.432 30 E N 0.261 120.395 120.200 -0.109 0.000 2.110 30 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 30 E C 2.075 178.636 176.600 -0.065 0.000 0.988 30 E CA 1.079 57.455 56.400 -0.041 0.000 0.804 30 E CB -0.106 29.602 29.700 0.012 0.000 0.745 30 E HN 0.573 nan 8.360 nan 0.000 0.458 31 E N 0.440 120.620 120.200 -0.034 0.000 2.106 31 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 31 E C 2.286 178.840 176.600 -0.078 0.000 0.984 31 E CA 0.466 56.864 56.400 -0.003 0.000 0.806 31 E CB -0.037 29.735 29.700 0.121 0.000 0.750 31 E HN 0.198 nan 8.360 nan 0.000 0.458 32 L N 0.871 121.999 121.223 -0.158 0.000 2.056 32 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 32 L C 2.619 179.294 176.870 -0.324 0.000 1.078 32 L CA 1.161 55.842 54.840 -0.266 0.000 0.749 32 L CB -0.338 41.502 42.059 -0.365 0.000 0.901 32 L HN 0.054 nan 8.230 nan 0.000 0.433 33 K N 0.621 120.765 120.400 -0.427 0.000 2.103 33 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 33 K C 1.951 178.535 176.600 -0.027 0.000 1.048 33 K CA 1.467 57.662 56.287 -0.154 0.000 0.930 33 K CB -0.069 32.411 32.500 -0.033 0.000 0.716 33 K HN 0.266 nan 8.250 nan 0.000 0.444 34 A N 0.725 123.519 122.820 -0.043 0.000 2.119 34 A HA 0.017 4.335 4.320 -0.002 0.000 0.216 34 A C 1.189 178.765 177.584 -0.012 0.000 1.152 34 A CA 0.715 52.746 52.037 -0.010 0.000 0.708 34 A CB -0.387 18.611 19.000 -0.004 0.000 0.805 34 A HN 0.519 nan 8.150 nan 0.000 0.460 35 S N -0.993 114.684 115.700 -0.038 0.000 2.632 35 S HA 0.201 4.670 4.470 -0.002 0.000 0.267 35 S C 0.535 175.114 174.600 -0.034 0.000 1.193 35 S CA -0.243 57.947 58.200 -0.018 0.000 1.003 35 S CB 0.291 63.493 63.200 0.003 0.000 1.073 35 S HN 0.401 nan 8.310 nan 0.000 0.553 36 Q N 0.110 119.906 119.800 -0.006 0.000 2.280 36 Q HA 0.289 4.628 4.340 -0.002 0.000 0.202 36 Q C 0.450 176.379 176.000 -0.119 0.000 0.903 36 Q CA -0.117 55.681 55.803 -0.008 0.000 0.948 36 Q CB 0.079 28.853 28.738 0.061 0.000 1.058 36 Q HN 0.766 nan 8.270 nan 0.000 0.493 37 A N 0.027 122.570 122.820 -0.461 0.000 2.498 37 A HA 0.262 4.581 4.320 -0.002 0.000 0.239 37 A C 1.347 178.813 177.584 -0.197 0.000 1.068 37 A CA 0.504 52.111 52.037 -0.716 0.000 0.766 37 A CB 0.391 18.663 19.000 -1.215 0.000 1.003 37 A HN 0.423 nan 8.150 nan 0.000 0.497 38 G N 0.863 109.617 108.800 -0.077 0.000 2.448 38 G HA2 0.387 4.345 3.960 -0.002 0.000 0.218 38 G HA3 0.387 4.345 3.960 -0.002 0.000 0.218 38 G C 0.579 175.549 174.900 0.117 0.000 1.135 38 G CA 1.423 46.559 45.100 0.059 0.000 0.784 38 G HN 1.710 nan 8.290 nan 0.000 0.543 39 A N -1.535 121.268 122.820 -0.029 0.000 2.581 39 A HA 0.751 5.069 4.320 -0.002 0.000 0.290 39 A C -1.523 176.055 177.584 -0.011 0.000 1.119 39 A CA -0.710 51.334 52.037 0.012 0.000 0.670 39 A CB 0.767 19.686 19.000 -0.135 0.000 1.280 39 A HN 0.866 nan 8.150 nan 0.000 0.425 40 Y N -1.883 118.406 120.300 -0.017 0.000 2.609 40 Y HA 0.837 5.386 4.550 -0.002 0.000 0.336 40 Y C -1.112 174.829 175.900 0.068 0.000 1.129 40 Y CA -1.181 56.899 58.100 -0.035 0.000 1.040 40 Y CB 1.231 39.700 38.460 0.015 0.000 1.310 40 Y HN 0.857 nan 8.280 nan 0.000 0.460 41 I N 2.357 123.050 120.570 0.205 0.000 2.689 41 I HA 0.573 4.742 4.170 -0.002 0.000 0.299 41 I C -0.234 175.983 176.117 0.166 0.000 1.059 41 I CA -0.752 60.658 61.300 0.184 0.000 1.055 41 I CB 2.455 40.493 38.000 0.063 0.000 1.243 41 I HN 1.024 nan 8.210 nan 0.000 0.425 42 T N 2.341 116.936 114.554 0.067 0.000 2.816 42 T HA 0.297 4.646 4.350 -0.002 0.000 0.282 42 T C -0.071 174.470 174.700 -0.265 0.000 0.993 42 T CA -0.638 61.379 62.100 -0.137 0.000 0.994 42 T CB 1.008 69.614 68.868 -0.436 0.000 1.025 42 T HN 0.560 nan 8.240 nan 0.000 0.529 43 K N 1.159 121.323 120.400 -0.393 0.000 2.382 43 K HA 0.217 4.536 4.320 -0.002 0.000 0.275 43 K C -0.020 176.322 176.600 -0.430 0.000 1.009 43 K CA 0.044 56.140 56.287 -0.319 0.000 0.970 43 K CB -0.003 32.352 32.500 -0.242 0.000 0.934 43 K HN 0.609 nan 8.250 nan 0.000 0.479 44 S N 2.591 118.158 115.700 -0.222 0.000 2.544 44 S HA 0.055 4.524 4.470 -0.002 0.000 0.290 44 S C -0.354 174.146 174.600 -0.167 0.000 1.276 44 S CA -0.069 58.031 58.200 -0.166 0.000 1.075 44 S CB -0.159 63.003 63.200 -0.064 0.000 0.849 44 S HN 0.717 nan 8.310 nan 0.000 0.494 45 S N 2.400 118.022 115.700 -0.129 0.000 2.664 45 S HA 0.837 5.306 4.470 -0.002 0.000 0.304 45 S C -0.156 174.522 174.600 0.129 0.000 1.099 45 S CA -0.908 57.311 58.200 0.032 0.000 1.003 45 S CB 1.604 64.885 63.200 0.134 0.000 1.092 45 S HN 0.693 nan 8.310 nan 0.000 0.525 46 T N -0.845 113.806 114.554 0.161 0.000 2.926 46 T HA 0.524 4.872 4.350 -0.002 0.000 0.289 46 T C 1.149 175.951 174.700 0.170 0.000 1.054 46 T CA -1.073 61.099 62.100 0.119 0.000 1.015 46 T CB 0.709 69.619 68.868 0.070 0.000 1.167 46 T HN 0.462 nan 8.240 nan 0.000 0.526 47 L N -0.214 121.063 121.223 0.090 0.000 2.081 47 L HA -0.018 4.321 4.340 -0.002 0.000 0.212 47 L C 1.119 178.073 176.870 0.139 0.000 1.080 47 L CA 1.611 56.508 54.840 0.095 0.000 0.754 47 L CB -0.220 41.841 42.059 0.003 0.000 0.893 47 L HN 0.730 nan 8.230 nan 0.000 0.433 48 E N -0.776 119.483 120.200 0.097 0.000 2.244 48 E HA 0.235 4.584 4.350 -0.002 0.000 0.266 48 E C -0.534 176.110 176.600 0.072 0.000 0.914 48 E CA -0.852 55.597 56.400 0.081 0.000 0.794 48 E CB 1.857 31.586 29.700 0.049 0.000 1.210 48 E HN -0.047 nan 8.360 nan 0.000 0.414 49 K N 1.797 122.226 120.400 0.049 0.000 2.561 49 K HA -0.025 4.293 4.320 -0.002 0.000 0.280 49 K C -0.441 176.168 176.600 0.016 0.000 0.975 49 K CA 0.889 57.187 56.287 0.017 0.000 1.024 49 K CB 0.450 32.940 32.500 -0.018 0.000 0.883 49 K HN 0.381 nan 8.250 nan 0.000 0.496 50 R N 2.631 123.138 120.500 0.012 0.000 2.574 50 R HA 0.089 4.427 4.340 -0.002 0.000 0.288 50 R C 0.163 176.462 176.300 -0.001 0.000 1.004 50 R CA -0.589 55.518 56.100 0.010 0.000 0.895 50 R CB 1.528 31.840 30.300 0.021 0.000 1.191 50 R HN 0.695 nan 8.270 nan 0.000 0.444 51 E N 1.175 121.374 120.200 -0.003 0.000 2.158 51 E HA 0.059 4.408 4.350 -0.002 0.000 0.191 51 E C 0.776 177.377 176.600 0.001 0.000 0.982 51 E CA 0.702 57.098 56.400 -0.006 0.000 0.823 51 E CB 0.209 29.906 29.700 -0.005 0.000 0.766 51 E HN 0.874 nan 8.360 nan 0.000 0.468 52 G N 1.096 109.901 108.800 0.008 0.000 2.660 52 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.247 52 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.247 52 G C -0.629 174.281 174.900 0.017 0.000 1.328 52 G CA -0.551 44.558 45.100 0.014 0.000 0.884 52 G HN 0.081 nan 8.290 nan 0.000 0.531 53 N N 1.152 119.866 118.700 0.023 0.000 2.445 53 N HA 0.568 5.307 4.740 -0.002 0.000 0.264 53 N C -2.179 173.347 175.510 0.026 0.000 1.227 53 N CA -0.803 52.262 53.050 0.026 0.000 0.963 53 N CB 0.243 38.750 38.487 0.033 0.000 1.188 53 N HN 0.369 nan 8.380 nan 0.000 0.491 54 P HA 0.170 nan 4.420 nan 0.000 0.272 54 P C -0.216 177.102 177.300 0.031 0.000 1.230 54 P CA -0.085 63.029 63.100 0.024 0.000 0.788 54 P CB 0.682 32.395 31.700 0.022 0.000 0.949 55 L N 2.573 123.813 121.223 0.030 0.000 2.399 55 L HA 0.443 4.782 4.340 -0.002 0.000 0.265 55 L C -1.826 175.063 176.870 0.032 0.000 1.089 55 L CA -2.002 52.859 54.840 0.036 0.000 0.802 55 L CB 0.529 42.609 42.059 0.035 0.000 1.180 55 L HN 0.261 nan 8.230 nan 0.000 0.454 56 P HA 0.205 nan 4.420 nan 0.000 0.279 56 P C -0.695 176.633 177.300 0.047 0.000 1.239 56 P CA -0.468 62.658 63.100 0.044 0.000 0.789 56 P CB 0.938 32.659 31.700 0.035 0.000 0.933 57 R N 1.517 122.059 120.500 0.071 0.000 2.531 57 R HA 0.250 4.588 4.340 -0.002 0.000 0.316 57 R C -0.682 175.683 176.300 0.108 0.000 0.955 57 R CA -0.396 55.749 56.100 0.075 0.000 1.120 57 R CB 0.258 30.603 30.300 0.075 0.000 1.361 57 R HN 0.415 nan 8.270 nan 0.000 0.534 58 Y N 0.551 120.839 120.300 -0.020 0.000 2.433 58 Y HA 0.522 5.071 4.550 -0.001 0.000 0.337 58 Y C -1.775 174.081 175.900 -0.072 0.000 1.026 58 Y CA -0.996 57.068 58.100 -0.061 0.000 1.037 58 Y CB 2.190 40.603 38.460 -0.078 0.000 1.245 58 Y HN -0.158 nan 8.280 nan 0.000 0.443 59 V N 5.430 124.827 119.914 -0.861 0.000 2.686 59 V HA 0.300 4.418 4.120 -0.002 0.000 0.306 59 V C -0.996 174.640 176.094 -0.762 0.000 1.065 59 V CA -1.065 60.890 62.300 -0.574 0.000 0.894 59 V CB 1.941 33.568 31.823 -0.327 0.000 1.004 59 V HN 0.734 nan 8.190 nan 0.000 0.424 60 D N 4.147 124.302 120.400 -0.408 0.000 2.350 60 D HA 0.523 5.162 4.640 -0.002 0.000 0.249 60 D C -0.404 175.730 176.300 -0.277 0.000 1.119 60 D CA 0.252 54.099 54.000 -0.255 0.000 0.886 60 D CB 1.761 42.546 40.800 -0.026 0.000 1.195 60 D HN 0.298 nan 8.370 nan 0.000 0.437 61 L N 1.159 122.221 121.223 -0.269 0.000 2.319 61 L HA 0.257 4.596 4.340 -0.002 0.000 0.267 61 L C 1.787 178.551 176.870 -0.176 0.000 1.011 61 L CA -0.779 53.872 54.840 -0.314 0.000 0.818 61 L CB 1.916 43.746 42.059 -0.380 0.000 1.316 61 L HN 0.389 nan 8.230 nan 0.000 0.432 62 E N 1.091 121.203 120.200 -0.146 0.000 2.118 62 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 62 E C 1.151 177.654 176.600 -0.161 0.000 0.992 62 E CA 1.440 57.777 56.400 -0.105 0.000 0.804 62 E CB 0.140 29.808 29.700 -0.053 0.000 0.741 62 E HN 0.561 nan 8.360 nan 0.000 0.458 63 L N -0.532 120.524 121.223 -0.278 0.000 2.769 63 L HA 0.390 4.728 4.340 -0.002 0.000 0.240 63 L C 0.846 177.435 176.870 -0.468 0.000 1.163 63 L CA 0.050 54.578 54.840 -0.521 0.000 0.962 63 L CB 0.866 42.317 42.059 -1.013 0.000 1.258 63 L HN 0.302 nan 8.230 nan 0.000 0.513 64 G N -0.253 108.456 108.800 -0.152 0.000 2.530 64 G HA2 0.164 4.123 3.960 -0.002 0.000 0.081 64 G HA3 0.164 4.123 3.960 -0.002 0.000 0.081 64 G C -1.101 173.797 174.900 -0.003 0.000 1.062 64 G CA 0.310 45.424 45.100 0.024 0.000 1.108 64 G HN 0.162 nan 8.290 nan 0.000 0.466 65 S N -1.176 114.532 115.700 0.013 0.000 2.567 65 S HA 0.756 5.224 4.470 -0.002 0.000 0.270 65 S C -1.387 173.097 174.600 -0.194 0.000 1.152 65 S CA -0.192 57.891 58.200 -0.196 0.000 0.835 65 S CB 1.914 65.011 63.200 -0.172 0.000 1.115 65 S HN 1.764 nan 8.310 nan 0.000 0.459 66 I N 1.839 122.197 120.570 -0.352 0.000 2.686 66 I HA 0.754 4.923 4.170 -0.002 0.000 0.295 66 I C -1.871 174.091 176.117 -0.259 0.000 1.114 66 I CA -0.549 60.614 61.300 -0.228 0.000 1.038 66 I CB 1.917 39.806 38.000 -0.187 0.000 1.238 66 I HN 1.131 nan 8.210 nan 0.000 0.420 67 N N 3.203 121.848 118.700 -0.092 0.000 2.710 67 N HA 0.452 5.190 4.740 -0.002 0.000 0.257 67 N C -1.773 173.760 175.510 0.038 0.000 1.327 67 N CA -0.683 52.363 53.050 -0.006 0.000 0.861 67 N CB 2.164 40.735 38.487 0.140 0.000 1.532 67 N HN 0.268 nan 8.380 nan 0.000 0.499 68 S N 1.128 116.863 115.700 0.058 0.000 2.486 68 S HA 0.228 4.697 4.470 -0.002 0.000 0.144 68 S C 0.347 174.985 174.600 0.062 0.000 1.542 68 S CA -0.601 57.634 58.200 0.059 0.000 1.262 68 S CB -0.244 62.991 63.200 0.059 0.000 1.462 68 S HN 0.589 nan 8.310 nan 0.000 0.381 69 M N 1.331 120.973 119.600 0.069 0.000 2.117 69 M HA 0.115 4.594 4.480 -0.002 0.000 0.262 69 M C 1.931 178.256 176.300 0.042 0.000 1.065 69 M CA 1.888 57.225 55.300 0.062 0.000 1.114 69 M CB -1.635 31.002 32.600 0.062 0.000 1.361 69 M HN 0.960 nan 8.290 nan 0.000 0.408 70 G N 0.395 109.216 108.800 0.036 0.000 2.137 70 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.237 70 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.237 70 G C 0.375 175.287 174.900 0.020 0.000 1.002 70 G CA 0.138 45.253 45.100 0.026 0.000 0.702 70 G HN 0.503 nan 8.290 nan 0.000 0.515 71 L N -1.672 119.562 121.223 0.019 0.000 3.548 71 L HA -0.110 4.229 4.340 -0.002 0.000 0.443 71 L C -1.567 175.313 176.870 0.016 0.000 1.286 71 L CA 0.450 55.298 54.840 0.014 0.000 0.863 71 L CB -1.138 40.928 42.059 0.012 0.000 1.734 71 L HN 0.406 nan 8.230 nan 0.000 0.873 72 P HA 0.210 nan 4.420 nan 0.000 0.276 72 P C -0.765 176.547 177.300 0.020 0.000 1.243 72 P CA 0.221 63.328 63.100 0.012 0.000 0.768 72 P CB 1.114 32.817 31.700 0.006 0.000 0.856 73 N N 1.472 120.193 118.700 0.036 0.000 2.710 73 N HA 0.217 4.956 4.740 -0.002 0.000 0.257 73 N C -0.031 175.520 175.510 0.068 0.000 1.327 73 N CA -0.968 52.145 53.050 0.104 0.000 0.861 73 N CB 0.501 39.069 38.487 0.135 0.000 1.532 73 N HN 0.029 nan 8.380 nan 0.000 0.499 74 L N 0.471 121.710 121.223 0.027 0.000 2.645 74 L HA 0.382 4.720 4.340 -0.002 0.000 0.235 74 L C 0.789 177.559 176.870 -0.166 0.000 1.150 74 L CA 0.429 55.073 54.840 -0.326 0.000 0.911 74 L CB -1.389 40.021 42.059 -1.081 0.000 1.077 74 L HN 0.994 nan 8.230 nan 0.000 0.438 75 G N -0.651 108.227 108.800 0.129 0.000 2.719 75 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.686 75 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.686 75 G C -0.068 175.058 174.900 0.376 0.000 1.201 75 G CA -0.245 44.982 45.100 0.212 0.000 0.768 75 G HN 0.046 nan 8.290 nan 0.000 0.629 76 F N 1.067 121.179 119.950 0.271 0.000 2.091 76 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 76 F C 2.287 178.295 175.800 0.346 0.000 1.103 76 F CA 2.752 60.966 58.000 0.355 0.000 1.228 76 F CB 0.028 39.180 39.000 0.253 0.000 0.984 76 F HN 0.539 nan 8.300 nan 0.000 0.477 77 D N -0.870 119.677 120.400 0.245 0.000 2.123 77 D HA -0.266 4.373 4.640 -0.002 0.000 0.196 77 D C 2.026 178.343 176.300 0.030 0.000 0.992 77 D CA 1.747 55.797 54.000 0.083 0.000 0.833 77 D CB -0.853 40.039 40.800 0.154 0.000 0.954 77 D HN 0.485 nan 8.370 nan 0.000 0.455 78 Y N 0.589 120.824 120.300 -0.109 0.000 2.128 78 Y HA -0.329 4.220 4.550 -0.002 0.000 0.284 78 Y C 2.115 177.869 175.900 -0.243 0.000 1.154 78 Y CA 1.672 59.632 58.100 -0.234 0.000 1.149 78 Y CB -0.487 37.720 38.460 -0.421 0.000 0.976 78 Y HN -0.054 nan 8.280 nan 0.000 0.505 79 Y N -0.893 119.502 120.300 0.158 0.000 2.200 79 Y HA -0.184 4.365 4.550 -0.002 0.000 0.290 79 Y C 2.278 178.287 175.900 0.182 0.000 1.137 79 Y CA 1.244 59.399 58.100 0.093 0.000 1.163 79 Y CB -0.952 37.435 38.460 -0.121 0.000 0.988 79 Y HN 0.233 nan 8.280 nan 0.000 0.518 80 L N 0.329 121.643 121.223 0.151 0.000 1.994 80 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 80 L C 1.818 178.643 176.870 -0.075 0.000 1.071 80 L CA 1.961 56.724 54.840 -0.128 0.000 0.745 80 L CB -0.787 40.942 42.059 -0.550 0.000 0.892 80 L HN 0.109 nan 8.230 nan 0.000 0.431 81 D N -1.655 118.702 120.400 -0.071 0.000 2.149 81 D HA -0.266 4.373 4.640 -0.002 0.000 0.198 81 D C 1.983 178.256 176.300 -0.046 0.000 0.990 81 D CA 1.590 55.555 54.000 -0.059 0.000 0.839 81 D CB -0.223 40.539 40.800 -0.064 0.000 0.948 81 D HN 0.509 nan 8.370 nan 0.000 0.460 82 Y N 1.866 122.078 120.300 -0.147 0.000 2.163 82 Y HA -0.219 4.330 4.550 -0.002 0.000 0.288 82 Y C 2.254 178.166 175.900 0.021 0.000 1.136 82 Y CA 1.605 59.638 58.100 -0.113 0.000 1.147 82 Y CB -0.457 37.889 38.460 -0.190 0.000 0.987 82 Y HN -0.078 nan 8.280 nan 0.000 0.509 83 V N -0.976 118.887 119.914 -0.085 0.000 2.427 83 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 83 V C 2.204 178.268 176.094 -0.049 0.000 1.051 83 V CA 1.999 64.259 62.300 -0.068 0.000 1.048 83 V CB -1.213 30.711 31.823 0.168 0.000 0.666 83 V HN 0.467 nan 8.190 nan 0.000 0.456 84 L N -0.323 120.879 121.223 -0.036 0.000 2.046 84 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 84 L C 2.906 179.744 176.870 -0.054 0.000 1.077 84 L CA 2.141 56.975 54.840 -0.010 0.000 0.747 84 L CB -0.651 41.401 42.059 -0.012 0.000 0.896 84 L HN 0.270 nan 8.230 nan 0.000 0.432 85 K N -0.053 120.285 120.400 -0.103 0.000 2.097 85 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 85 K C 1.880 178.409 176.600 -0.119 0.000 1.049 85 K CA 1.303 57.530 56.287 -0.100 0.000 0.933 85 K CB -0.163 32.277 32.500 -0.100 0.000 0.717 85 K HN 0.373 nan 8.250 nan 0.000 0.442 86 N N 0.608 119.183 118.700 -0.207 0.000 2.309 86 N HA -0.157 4.582 4.740 -0.002 0.000 0.182 86 N C 1.741 177.210 175.510 -0.067 0.000 1.018 86 N CA 0.808 53.760 53.050 -0.164 0.000 0.876 86 N CB 0.100 38.427 38.487 -0.267 0.000 0.972 86 N HN 0.312 nan 8.380 nan 0.000 0.434 87 Q N 0.928 120.701 119.800 -0.046 0.000 2.119 87 Q HA -0.087 4.251 4.340 -0.002 0.000 0.201 87 Q C 1.706 177.689 176.000 -0.028 0.000 0.972 87 Q CA 1.154 56.943 55.803 -0.024 0.000 0.847 87 Q CB 0.180 28.914 28.738 -0.006 0.000 0.903 87 Q HN 0.313 nan 8.270 nan 0.000 0.433 88 K N 0.831 121.213 120.400 -0.029 0.000 2.002 88 K HA -0.147 4.172 4.320 -0.002 0.000 0.209 88 K C 0.846 177.434 176.600 -0.020 0.000 1.048 88 K CA 0.890 57.163 56.287 -0.024 0.000 0.930 88 K CB -0.061 32.425 32.500 -0.023 0.000 0.714 88 K HN 0.082 nan 8.250 nan 0.000 0.438 89 E N 2.295 122.483 120.200 -0.020 0.000 1.814 89 E HA 0.013 4.362 4.350 -0.002 0.000 0.264 89 E C -1.097 175.500 176.600 -0.006 0.000 1.179 89 E CA -0.154 56.240 56.400 -0.010 0.000 0.972 89 E CB -0.338 29.358 29.700 -0.006 0.000 1.077 89 E HN 0.153 nan 8.360 nan 0.000 0.417 90 N N 3.243 121.939 118.700 -0.008 0.000 2.814 90 N HA -0.009 4.730 4.740 -0.002 0.000 0.304 90 N C -0.163 175.349 175.510 0.003 0.000 1.211 90 N CA -0.131 52.915 53.050 -0.007 0.000 1.158 90 N CB 0.488 38.965 38.487 -0.017 0.000 1.458 90 N HN 0.357 nan 8.380 nan 0.000 0.519 91 A N 1.683 124.514 122.820 0.017 0.000 2.708 91 A HA 0.178 4.497 4.320 -0.002 0.000 0.293 91 A C 0.220 177.832 177.584 0.046 0.000 1.303 91 A CA -0.069 51.986 52.037 0.029 0.000 0.949 91 A CB 0.357 19.379 19.000 0.036 0.000 1.121 91 A HN 0.480 nan 8.150 nan 0.000 0.542 92 Q N 0.555 120.376 119.800 0.036 0.000 2.295 92 Q HA 0.284 4.623 4.340 -0.002 0.000 0.268 92 Q C -1.458 174.547 176.000 0.008 0.000 1.010 92 Q CA -0.448 55.384 55.803 0.049 0.000 0.856 92 Q CB 2.053 30.839 28.738 0.081 0.000 1.349 92 Q HN 0.660 nan 8.270 nan 0.000 0.412 93 E N 1.387 121.588 120.200 0.001 0.000 2.055 93 E HA 0.665 5.014 4.350 -0.002 0.000 0.274 93 E C -0.101 176.435 176.600 -0.107 0.000 0.949 93 E CA -0.582 55.784 56.400 -0.056 0.000 0.775 93 E CB 1.013 30.684 29.700 -0.050 0.000 1.097 93 E HN 0.729 nan 8.360 nan 0.000 0.404 94 G N 3.625 112.322 108.800 -0.171 0.000 2.697 94 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.684 94 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.684 94 G C -2.884 171.985 174.900 -0.053 0.000 1.274 94 G CA -0.776 44.155 45.100 -0.282 0.000 0.806 94 G HN 0.489 nan 8.290 nan 0.000 0.644 95 P HA 0.482 nan 4.420 nan 0.000 0.272 95 P C 0.160 177.518 177.300 0.096 0.000 1.240 95 P CA -0.463 62.627 63.100 -0.017 0.000 0.791 95 P CB 1.278 32.907 31.700 -0.118 0.000 0.978 96 I N 0.493 121.100 120.570 0.062 0.000 2.566 96 I HA 0.383 4.552 4.170 -0.002 0.000 0.303 96 I C -0.768 175.540 176.117 0.318 0.000 0.983 96 I CA -1.033 60.333 61.300 0.110 0.000 1.235 96 I CB 0.591 38.618 38.000 0.045 0.000 1.386 96 I HN 0.033 nan 8.210 nan 0.000 0.494 97 F N 6.188 126.232 119.950 0.156 0.000 2.399 97 F HA 0.420 4.946 4.527 -0.002 0.000 0.334 97 F C -0.482 175.526 175.800 0.348 0.000 1.097 97 F CA -0.474 57.704 58.000 0.297 0.000 1.076 97 F CB 1.305 40.414 39.000 0.181 0.000 1.162 97 F HN 0.242 nan 8.300 nan 0.000 0.495 98 F N 2.215 122.393 119.950 0.380 0.000 2.460 98 F HA 0.461 4.987 4.527 -0.002 0.000 0.341 98 F C -0.187 175.708 175.800 0.158 0.000 1.130 98 F CA -0.531 57.570 58.000 0.168 0.000 0.962 98 F CB 1.233 40.191 39.000 -0.070 0.000 1.171 98 F HN 0.332 nan 8.300 nan 0.000 0.436 99 S N 7.262 122.952 115.700 -0.017 0.000 2.508 99 S HA 0.769 5.238 4.470 -0.002 0.000 0.284 99 S C -0.541 174.054 174.600 -0.008 0.000 1.192 99 S CA -0.580 57.645 58.200 0.042 0.000 1.070 99 S CB 0.379 63.576 63.200 -0.006 0.000 1.004 99 S HN 0.625 nan 8.310 nan 0.000 0.493 100 I N 1.496 122.135 120.570 0.115 0.000 2.608 100 I HA 0.915 5.084 4.170 -0.002 0.000 0.295 100 I C -0.594 175.550 176.117 0.046 0.000 1.049 100 I CA -1.168 60.209 61.300 0.127 0.000 1.063 100 I CB 2.147 40.284 38.000 0.229 0.000 1.248 100 I HN 0.638 nan 8.210 nan 0.000 0.424 101 A N 4.291 127.129 122.820 0.030 0.000 3.156 101 A HA 0.693 5.012 4.320 -0.002 0.000 0.311 101 A C 0.105 177.692 177.584 0.004 0.000 1.129 101 A CA -0.281 51.759 52.037 0.004 0.000 0.809 101 A CB 0.084 19.081 19.000 -0.004 0.000 1.257 101 A HN 1.078 nan 8.150 nan 0.000 0.491 102 G N 0.862 109.658 108.800 -0.006 0.000 2.491 102 G HA2 0.415 4.374 3.960 -0.002 0.000 0.242 102 G HA3 0.415 4.374 3.960 -0.002 0.000 0.242 102 G C 0.845 175.736 174.900 -0.016 0.000 1.266 102 G CA -0.470 44.622 45.100 -0.014 0.000 0.844 102 G HN 0.496 nan 8.290 nan 0.000 0.571 103 M N 0.865 120.458 119.600 -0.011 0.000 2.686 103 M HA 0.079 4.557 4.480 -0.002 0.000 0.246 103 M C 0.938 177.229 176.300 -0.016 0.000 1.096 103 M CA 0.541 55.834 55.300 -0.011 0.000 1.076 103 M CB -1.518 31.079 32.600 -0.006 0.000 1.504 103 M HN 0.628 nan 8.290 nan 0.000 0.524 104 S N -2.192 113.495 115.700 -0.021 0.000 2.588 104 S HA 0.713 5.181 4.470 -0.002 0.000 0.269 104 S C 0.533 175.117 174.600 -0.028 0.000 1.157 104 S CA -0.406 57.782 58.200 -0.021 0.000 0.824 104 S CB 1.497 64.686 63.200 -0.019 0.000 1.126 104 S HN 0.092 nan 8.310 nan 0.000 0.464 105 A N 1.487 124.292 122.820 -0.025 0.000 1.883 105 A HA 0.190 4.508 4.320 -0.002 0.000 0.217 105 A C 2.365 179.931 177.584 -0.029 0.000 1.186 105 A CA 2.351 54.372 52.037 -0.027 0.000 0.624 105 A CB -1.709 17.280 19.000 -0.017 0.000 0.822 105 A HN 1.722 nan 8.150 nan 0.000 0.444 106 A N -0.552 122.253 122.820 -0.027 0.000 1.917 106 A HA -0.241 4.077 4.320 -0.002 0.000 0.219 106 A C 2.047 179.602 177.584 -0.049 0.000 1.182 106 A CA 1.979 53.996 52.037 -0.033 0.000 0.633 106 A CB -0.566 18.417 19.000 -0.030 0.000 0.819 106 A HN 0.699 nan 8.150 nan 0.000 0.448 107 E N -0.385 119.786 120.200 -0.048 0.000 2.106 107 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 107 E C 1.733 178.282 176.600 -0.084 0.000 0.984 107 E CA 1.020 57.382 56.400 -0.064 0.000 0.806 107 E CB -0.109 29.564 29.700 -0.045 0.000 0.750 107 E HN 0.589 nan 8.360 nan 0.000 0.458 108 N N 0.596 119.255 118.700 -0.067 0.000 2.142 108 N HA -0.123 4.616 4.740 -0.002 0.000 0.186 108 N C 1.988 177.454 175.510 -0.073 0.000 1.023 108 N CA 0.968 53.972 53.050 -0.077 0.000 0.852 108 N CB -0.143 38.299 38.487 -0.076 0.000 0.998 108 N HN 0.258 nan 8.380 nan 0.000 0.424 109 I N 1.173 121.721 120.570 -0.037 0.000 2.286 109 I HA -0.212 3.957 4.170 -0.002 0.000 0.248 109 I C 2.301 178.398 176.117 -0.032 0.000 1.115 109 I CA 0.754 62.076 61.300 0.035 0.000 1.392 109 I CB -0.187 37.839 38.000 0.044 0.000 1.065 109 I HN 0.053 nan 8.210 nan 0.000 0.418 110 A N 0.548 123.309 122.820 -0.099 0.000 1.902 110 A HA -0.207 4.111 4.320 -0.002 0.000 0.217 110 A C 2.354 179.806 177.584 -0.220 0.000 1.181 110 A CA 1.526 53.474 52.037 -0.149 0.000 0.623 110 A CB -0.508 18.406 19.000 -0.143 0.000 0.818 110 A HN 0.317 nan 8.150 nan 0.000 0.443 111 M N -0.789 118.631 119.600 -0.300 0.000 2.175 111 M HA -0.052 4.427 4.480 -0.002 0.000 0.264 111 M C 2.095 178.269 176.300 -0.210 0.000 1.063 111 M CA 1.170 56.132 55.300 -0.563 0.000 1.119 111 M CB -0.429 31.845 32.600 -0.543 0.000 1.377 111 M HN 0.367 nan 8.290 nan 0.000 0.415 112 L N -0.224 120.973 121.223 -0.043 0.000 2.093 112 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 112 L C 2.629 179.740 176.870 0.401 0.000 1.085 112 L CA 1.005 55.919 54.840 0.124 0.000 0.755 112 L CB -0.579 41.461 42.059 -0.032 0.000 0.904 112 L HN 0.217 nan 8.230 nan 0.000 0.435 113 K N 0.446 120.976 120.400 0.217 0.000 2.057 113 K HA -0.170 4.148 4.320 -0.002 0.000 0.207 113 K C 2.069 178.732 176.600 0.105 0.000 1.049 113 K CA 1.324 57.657 56.287 0.076 0.000 0.931 113 K CB -0.165 32.209 32.500 -0.211 0.000 0.714 113 K HN 0.340 nan 8.250 nan 0.000 0.440 114 K N 0.545 120.984 120.400 0.065 0.000 2.097 114 K HA -0.052 4.266 4.320 -0.002 0.000 0.206 114 K C 2.263 179.000 176.600 0.229 0.000 1.049 114 K CA 1.007 57.374 56.287 0.133 0.000 0.933 114 K CB -0.139 32.448 32.500 0.146 0.000 0.717 114 K HN 0.102 nan 8.250 nan 0.000 0.442 115 I N 0.902 121.648 120.570 0.295 0.000 2.252 115 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 115 I C 2.676 178.944 176.117 0.252 0.000 1.102 115 I CA 1.020 62.491 61.300 0.285 0.000 1.385 115 I CB -0.123 38.091 38.000 0.357 0.000 1.064 115 I HN 0.162 nan 8.210 nan 0.000 0.414 116 Q N 1.437 121.401 119.800 0.274 0.000 2.084 116 Q HA -0.239 4.099 4.340 -0.002 0.000 0.202 116 Q C 1.876 177.906 176.000 0.050 0.000 0.978 116 Q CA 1.837 57.686 55.803 0.077 0.000 0.844 116 Q CB -0.113 28.743 28.738 0.196 0.000 0.898 116 Q HN 0.470 nan 8.270 nan 0.000 0.426 117 E N 0.026 120.275 120.200 0.082 0.000 2.285 117 E HA -0.016 4.332 4.350 -0.002 0.000 0.194 117 E C 0.634 177.263 176.600 0.048 0.000 0.997 117 E CA 0.481 56.910 56.400 0.050 0.000 0.845 117 E CB 0.083 29.808 29.700 0.042 0.000 0.782 117 E HN 0.421 nan 8.360 nan 0.000 0.491 118 S N 0.451 116.195 115.700 0.073 0.000 2.641 118 S HA 0.061 4.530 4.470 -0.002 0.000 0.261 118 S C 0.635 175.269 174.600 0.057 0.000 1.257 118 S CA -0.659 57.580 58.200 0.066 0.000 0.983 118 S CB 0.827 64.072 63.200 0.076 0.000 0.990 118 S HN -0.101 nan 8.310 nan 0.000 0.572 119 D N -0.330 120.102 120.400 0.053 0.000 2.328 119 D HA 0.154 4.793 4.640 -0.002 0.000 0.226 119 D C -0.082 176.252 176.300 0.057 0.000 1.066 119 D CA 0.022 54.041 54.000 0.032 0.000 0.861 119 D CB -0.407 40.402 40.800 0.015 0.000 0.912 119 D HN 0.483 nan 8.370 nan 0.000 0.521 120 F N 2.552 122.462 119.950 -0.067 0.000 2.593 120 F HA -0.066 4.460 4.527 -0.002 0.000 0.393 120 F C 1.277 177.035 175.800 -0.070 0.000 1.037 120 F CA -0.298 57.656 58.000 -0.077 0.000 1.195 120 F CB 0.555 39.486 39.000 -0.115 0.000 1.034 120 F HN -0.223 nan 8.300 nan 0.000 0.552 121 S N 3.369 118.703 115.700 -0.609 0.000 2.664 121 S HA 0.455 4.923 4.470 -0.002 0.000 0.245 121 S C 0.631 174.780 174.600 -0.753 0.000 1.019 121 S CA -0.125 57.747 58.200 -0.547 0.000 0.996 121 S CB -0.308 62.724 63.200 -0.281 0.000 0.878 121 S HN 0.802 nan 8.310 nan 0.000 0.493 122 G N 1.370 109.228 108.800 -1.569 0.000 2.574 122 G HA2 0.695 4.654 3.960 -0.002 0.000 0.248 122 G HA3 0.695 4.654 3.960 -0.002 0.000 0.248 122 G C -0.534 173.971 174.900 -0.658 0.000 1.422 122 G CA -1.088 43.411 45.100 -1.002 0.000 1.051 122 G HN 0.423 nan 8.290 nan 0.000 0.560 123 I N -0.054 120.370 120.570 -0.243 0.000 2.441 123 I HA 0.324 4.493 4.170 -0.002 0.000 0.295 123 I C -0.200 176.114 176.117 0.329 0.000 0.994 123 I CA -0.423 60.843 61.300 -0.058 0.000 1.144 123 I CB 2.316 40.050 38.000 -0.444 0.000 1.314 123 I HN 0.200 nan 8.210 nan 0.000 0.445 124 T N 4.553 119.348 114.554 0.402 0.000 2.829 124 T HA 0.303 4.652 4.350 -0.002 0.000 0.282 124 T C -0.499 174.377 174.700 0.293 0.000 0.990 124 T CA -0.566 61.788 62.100 0.423 0.000 1.028 124 T CB 1.417 70.500 68.868 0.359 0.000 0.951 124 T HN 0.558 nan 8.240 nan 0.000 0.460 125 E N 2.456 122.838 120.200 0.304 0.000 2.191 125 E HA 0.432 4.781 4.350 -0.002 0.000 0.263 125 E C -1.385 175.272 176.600 0.095 0.000 0.881 125 E CA -0.844 55.682 56.400 0.211 0.000 0.757 125 E CB 0.895 30.812 29.700 0.361 0.000 1.147 125 E HN 0.315 nan 8.360 nan 0.000 0.414 126 L N 5.497 126.709 121.223 -0.018 0.000 2.255 126 L HA 0.345 4.684 4.340 -0.002 0.000 0.289 126 L C -0.675 176.179 176.870 -0.028 0.000 1.046 126 L CA -0.368 54.440 54.840 -0.053 0.000 0.816 126 L CB 0.771 42.740 42.059 -0.150 0.000 1.197 126 L HN 0.455 nan 8.230 nan 0.000 0.427 127 N N 5.332 124.027 118.700 -0.008 0.000 2.399 127 N HA 0.116 4.855 4.740 -0.002 0.000 0.259 127 N C -0.044 175.449 175.510 -0.029 0.000 1.160 127 N CA 0.136 53.182 53.050 -0.007 0.000 0.946 127 N CB 0.372 38.859 38.487 -0.000 0.000 1.156 127 N HN 0.758 nan 8.380 nan 0.000 0.489 128 L N 2.013 123.215 121.223 -0.035 0.000 2.791 128 L HA 0.182 4.521 4.340 -0.002 0.000 0.239 128 L C 0.485 177.305 176.870 -0.083 0.000 1.203 128 L CA -0.081 54.731 54.840 -0.048 0.000 1.002 128 L CB -0.090 41.952 42.059 -0.028 0.000 1.295 128 L HN 0.544 nan 8.230 nan 0.000 0.504 129 S N -2.724 112.924 115.700 -0.086 0.000 2.949 129 S HA 0.087 4.556 4.470 -0.002 0.000 0.246 129 S C -0.222 174.321 174.600 -0.094 0.000 0.899 129 S CA -0.598 57.517 58.200 -0.140 0.000 1.091 129 S CB -0.428 62.663 63.200 -0.181 0.000 1.199 129 S HN 0.177 nan 8.310 nan 0.000 0.507 130 C N 5.217 124.482 119.300 -0.057 0.000 2.619 130 C HA 0.452 4.911 4.460 -0.002 0.000 0.389 130 C C -0.800 174.174 174.990 -0.026 0.000 1.314 130 C CA -1.221 57.779 59.018 -0.029 0.000 1.678 130 C CB 0.264 27.995 27.740 -0.015 0.000 2.398 130 C HN 0.574 nan 8.230 nan 0.000 0.582 131 P HA 0.070 nan 4.420 nan 0.000 0.257 131 P C 0.177 177.491 177.300 0.024 0.000 1.281 131 P CA 0.762 63.866 63.100 0.007 0.000 0.826 131 P CB 0.054 31.770 31.700 0.027 0.000 1.237 132 N N -0.042 118.671 118.700 0.022 0.000 2.275 132 N HA 0.114 4.853 4.740 -0.002 0.000 0.236 132 N C -0.410 175.112 175.510 0.021 0.000 1.154 132 N CA -0.018 53.050 53.050 0.030 0.000 0.866 132 N CB 1.242 39.752 38.487 0.039 0.000 1.093 132 N HN 0.007 nan 8.380 nan 0.000 0.515 133 V N 2.583 122.503 119.914 0.010 0.000 2.311 133 V HA 0.303 4.422 4.120 -0.002 0.000 0.275 133 V C -2.180 173.913 176.094 -0.001 0.000 1.022 133 V CA -1.794 60.509 62.300 0.005 0.000 0.830 133 V CB 1.297 33.119 31.823 -0.001 0.000 1.012 133 V HN -0.089 nan 8.190 nan 0.000 0.452 134 P HA 0.210 nan 4.420 nan 0.000 0.258 134 P C 1.039 178.331 177.300 -0.013 0.000 1.187 134 P CA 1.344 64.439 63.100 -0.009 0.000 0.767 134 P CB 0.411 32.109 31.700 -0.004 0.000 0.770 135 G N 2.134 110.921 108.800 -0.021 0.000 2.176 135 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.232 135 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.232 135 G C -0.023 174.867 174.900 -0.017 0.000 0.986 135 G CA -0.377 44.711 45.100 -0.021 0.000 0.643 135 G HN 0.485 nan 8.290 nan 0.000 0.522 136 K N 1.698 122.089 120.400 -0.015 0.000 2.449 136 K HA 0.433 4.752 4.320 -0.002 0.000 0.257 136 K C -2.295 174.297 176.600 -0.014 0.000 0.989 136 K CA -1.537 54.742 56.287 -0.014 0.000 0.916 136 K CB 2.387 34.879 32.500 -0.014 0.000 1.136 136 K HN 0.299 nan 8.250 nan 0.000 0.439 137 P HA 0.103 nan 4.420 nan 0.000 0.272 137 P C -0.565 176.728 177.300 -0.013 0.000 1.223 137 P CA -0.377 62.724 63.100 0.002 0.000 0.784 137 P CB 0.792 32.497 31.700 0.009 0.000 0.923 138 Q N 1.088 120.875 119.800 -0.021 0.000 2.239 138 Q HA -0.028 4.311 4.340 -0.002 0.000 0.286 138 Q C 1.138 177.078 176.000 -0.101 0.000 1.102 138 Q CA -0.336 55.395 55.803 -0.122 0.000 0.936 138 Q CB 0.371 28.912 28.738 -0.328 0.000 1.127 138 Q HN 0.343 nan 8.270 nan 0.000 0.380 139 L N 3.932 125.107 121.223 -0.080 0.000 2.042 139 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 139 L C 1.840 178.693 176.870 -0.029 0.000 1.076 139 L CA 2.394 57.208 54.840 -0.043 0.000 0.749 139 L CB -0.740 41.300 42.059 -0.033 0.000 0.893 139 L HN 0.808 nan 8.230 nan 0.000 0.432 140 A N -2.268 120.511 122.820 -0.068 0.000 2.216 140 A HA -0.173 4.146 4.320 -0.002 0.000 0.214 140 A C 1.476 179.131 177.584 0.119 0.000 1.160 140 A CA 0.911 52.969 52.037 0.035 0.000 0.725 140 A CB -0.827 18.180 19.000 0.011 0.000 0.784 140 A HN 0.552 nan 8.150 nan 0.000 0.472 141 Y N -0.609 119.657 120.300 -0.056 0.000 2.466 141 Y HA 0.173 4.722 4.550 -0.002 0.000 0.272 141 Y C 0.279 175.887 175.900 -0.486 0.000 1.169 141 Y CA -0.821 57.141 58.100 -0.230 0.000 1.285 141 Y CB 0.226 38.588 38.460 -0.162 0.000 1.078 141 Y HN 0.270 nan 8.280 nan 0.000 0.523 142 D N -0.342 119.957 120.400 -0.169 0.000 2.462 142 D HA 0.118 4.757 4.640 -0.002 0.000 0.249 142 D C 0.596 176.852 176.300 -0.074 0.000 1.117 142 D CA -0.347 53.542 54.000 -0.186 0.000 0.900 142 D CB -0.067 40.700 40.800 -0.055 0.000 1.039 142 D HN -0.120 nan 8.370 nan 0.000 0.516 143 F N 1.578 121.573 119.950 0.075 0.000 2.126 143 F HA -0.109 4.416 4.527 -0.002 0.000 0.299 143 F C 2.318 178.160 175.800 0.069 0.000 1.096 143 F CA 1.001 59.043 58.000 0.069 0.000 1.255 143 F CB -0.606 38.421 39.000 0.046 0.000 0.997 143 F HN 0.455 nan 8.300 nan 0.000 0.479 144 E N 0.311 120.641 120.200 0.217 0.000 2.047 144 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 144 E C 2.362 179.031 176.600 0.115 0.000 0.987 144 E CA 1.106 57.595 56.400 0.148 0.000 0.799 144 E CB -0.234 29.529 29.700 0.105 0.000 0.752 144 E HN 0.249 nan 8.360 nan 0.000 0.449 145 A N 0.233 123.103 122.820 0.083 0.000 1.933 145 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 145 A C 2.382 180.007 177.584 0.068 0.000 1.175 145 A CA 1.994 54.066 52.037 0.058 0.000 0.628 145 A CB -0.917 18.101 19.000 0.030 0.000 0.814 145 A HN 0.355 nan 8.150 nan 0.000 0.444 146 T N -0.709 113.907 114.554 0.102 0.000 2.777 146 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 146 T C 1.873 176.646 174.700 0.121 0.000 1.040 146 T CA 1.485 63.651 62.100 0.109 0.000 1.141 146 T CB -0.173 68.800 68.868 0.176 0.000 0.868 146 T HN 0.718 nan 8.240 nan 0.000 0.444 147 E N 0.969 121.275 120.200 0.175 0.000 2.077 147 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 147 E C 2.133 178.842 176.600 0.181 0.000 0.989 147 E CA 1.062 57.599 56.400 0.229 0.000 0.800 147 E CB 0.039 29.873 29.700 0.223 0.000 0.746 147 E HN 0.383 nan 8.360 nan 0.000 0.452 148 K N 0.222 120.694 120.400 0.121 0.000 2.009 148 K HA -0.185 4.134 4.320 -0.002 0.000 0.210 148 K C 2.279 178.905 176.600 0.043 0.000 1.049 148 K CA 1.299 57.639 56.287 0.089 0.000 0.929 148 K CB -0.288 32.253 32.500 0.068 0.000 0.714 148 K HN 0.123 nan 8.250 nan 0.000 0.440 149 L N 1.606 122.834 121.223 0.009 0.000 2.012 149 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 149 L C 1.905 178.693 176.870 -0.137 0.000 1.073 149 L CA 1.627 56.438 54.840 -0.049 0.000 0.748 149 L CB -0.402 41.624 42.059 -0.055 0.000 0.891 149 L HN 0.157 nan 8.230 nan 0.000 0.431 150 L N -0.868 120.238 121.223 -0.195 0.000 2.131 150 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 150 L C 2.613 179.213 176.870 -0.449 0.000 1.092 150 L CA 1.368 55.938 54.840 -0.451 0.000 0.759 150 L CB -0.577 41.072 42.059 -0.684 0.000 0.903 150 L HN 0.283 nan 8.230 nan 0.000 0.435 151 K N 0.126 120.444 120.400 -0.138 0.000 2.057 151 K HA -0.234 4.084 4.320 -0.002 0.000 0.207 151 K C 2.118 178.763 176.600 0.076 0.000 1.049 151 K CA 1.556 57.932 56.287 0.148 0.000 0.931 151 K CB 0.018 32.660 32.500 0.237 0.000 0.714 151 K HN 0.235 nan 8.250 nan 0.000 0.440 152 E N -0.111 120.098 120.200 0.014 0.000 2.072 152 E HA -0.145 4.203 4.350 -0.002 0.000 0.191 152 E C 1.796 178.369 176.600 -0.046 0.000 0.985 152 E CA 0.929 57.355 56.400 0.044 0.000 0.801 152 E CB 0.234 29.972 29.700 0.063 0.000 0.750 152 E HN 0.040 nan 8.360 nan 0.000 0.452 153 V N 0.509 120.258 119.914 -0.275 0.000 2.332 153 V HA -0.235 3.883 4.120 -0.002 0.000 0.248 153 V C 1.707 177.260 176.094 -0.902 0.000 1.055 153 V CA 1.584 63.464 62.300 -0.700 0.000 1.038 153 V CB -0.518 30.796 31.823 -0.850 0.000 0.651 153 V HN 0.299 nan 8.190 nan 0.000 0.450 154 F N 0.918 120.665 119.950 -0.338 0.000 2.816 154 F HA -0.014 4.512 4.527 -0.002 0.000 0.302 154 F C 2.281 178.026 175.800 -0.091 0.000 1.178 154 F CA 1.104 58.989 58.000 -0.192 0.000 1.421 154 F CB -1.025 37.925 39.000 -0.083 0.000 1.114 154 F HN 0.288 nan 8.300 nan 0.000 0.573 155 T N -3.373 111.196 114.554 0.025 0.000 3.100 155 T HA -0.015 4.334 4.350 -0.002 0.000 0.253 155 T C 1.101 175.918 174.700 0.195 0.000 1.118 155 T CA 0.716 62.900 62.100 0.140 0.000 1.058 155 T CB -0.582 68.398 68.868 0.187 0.000 0.953 155 T HN 0.363 nan 8.240 nan 0.000 0.515 156 F N -1.872 118.131 119.950 0.088 0.000 2.828 156 F HA 0.538 5.064 4.527 -0.002 0.000 0.368 156 F C -0.139 175.710 175.800 0.082 0.000 0.877 156 F CA -1.778 56.263 58.000 0.069 0.000 1.071 156 F CB 0.159 39.189 39.000 0.050 0.000 1.006 156 F HN 0.028 nan 8.300 nan 0.000 0.598 157 F N 3.922 123.424 119.950 -0.747 0.000 2.438 157 F HA 0.401 4.927 4.527 -0.002 0.000 0.360 157 F C 1.446 177.157 175.800 -0.148 0.000 1.118 157 F CA 0.388 58.126 58.000 -0.437 0.000 1.164 157 F CB 1.266 39.834 39.000 -0.721 0.000 1.131 157 F HN 0.237 nan 8.300 nan 0.000 0.527 158 T N 1.360 115.671 114.554 -0.405 0.000 3.023 158 T HA 0.263 4.611 4.350 -0.002 0.000 0.253 158 T C 0.599 175.127 174.700 -0.287 0.000 1.038 158 T CA -0.250 61.724 62.100 -0.211 0.000 0.962 158 T CB -0.127 68.661 68.868 -0.132 0.000 1.018 158 T HN 0.398 nan 8.240 nan 0.000 0.521 159 K N 1.985 121.980 120.400 -0.675 0.000 2.102 159 K HA 0.431 4.750 4.320 -0.002 0.000 0.244 159 K C -2.835 173.763 176.600 -0.003 0.000 1.021 159 K CA -2.269 53.781 56.287 -0.395 0.000 0.913 159 K CB -0.009 32.184 32.500 -0.512 0.000 1.062 159 K HN 0.014 nan 8.250 nan 0.000 0.485 160 P HA -0.014 nan 4.420 nan 0.000 0.262 160 P C -1.237 176.229 177.300 0.278 0.000 1.199 160 P CA 0.102 63.284 63.100 0.137 0.000 0.763 160 P CB 0.338 32.066 31.700 0.045 0.000 0.790 161 L N 3.926 125.296 121.223 0.245 0.000 2.408 161 L HA 0.835 5.174 4.340 -0.002 0.000 0.268 161 L C -0.192 176.606 176.870 -0.120 0.000 0.986 161 L CA -0.195 54.714 54.840 0.115 0.000 0.820 161 L CB 2.038 44.124 42.059 0.046 0.000 1.303 161 L HN 0.480 nan 8.230 nan 0.000 0.411 162 G N 2.760 111.312 108.800 -0.413 0.000 2.569 162 G HA2 0.654 4.613 3.960 -0.002 0.000 0.300 162 G HA3 0.654 4.613 3.960 -0.002 0.000 0.300 162 G C -1.499 173.099 174.900 -0.503 0.000 1.269 162 G CA -0.350 44.109 45.100 -1.068 0.000 0.959 162 G HN 0.943 nan 8.290 nan 0.000 0.478 163 V N -1.432 118.274 119.914 -0.347 0.000 2.540 163 V HA 0.796 4.915 4.120 -0.002 0.000 0.302 163 V C -0.524 175.565 176.094 -0.009 0.000 1.035 163 V CA -1.460 60.768 62.300 -0.121 0.000 0.873 163 V CB 1.510 33.288 31.823 -0.075 0.000 0.992 163 V HN 0.656 nan 8.190 nan 0.000 0.428 164 K N 4.783 125.202 120.400 0.031 0.000 2.248 164 K HA 0.680 4.999 4.320 -0.002 0.000 0.281 164 K C -1.012 175.609 176.600 0.034 0.000 1.054 164 K CA -0.286 56.043 56.287 0.071 0.000 0.903 164 K CB 0.729 33.272 32.500 0.071 0.000 1.077 164 K HN 0.886 nan 8.250 nan 0.000 0.474 165 L N 6.747 128.003 121.223 0.054 0.000 2.334 165 L HA 0.631 4.970 4.340 -0.002 0.000 0.272 165 L C -1.994 174.857 176.870 -0.032 0.000 1.020 165 L CA -2.399 52.466 54.840 0.042 0.000 0.812 165 L CB 1.932 44.091 42.059 0.166 0.000 1.264 165 L HN 0.654 nan 8.230 nan 0.000 0.439 166 P HA 0.262 nan 4.420 nan 0.000 0.278 166 P C -2.776 174.327 177.300 -0.328 0.000 1.258 166 P CA -2.002 60.924 63.100 -0.290 0.000 0.811 166 P CB 0.330 31.644 31.700 -0.643 0.000 1.063 167 P HA 0.143 nan 4.420 nan 0.000 0.271 167 P C -1.058 175.899 177.300 -0.572 0.000 1.218 167 P CA 0.428 63.366 63.100 -0.270 0.000 0.780 167 P CB 0.225 31.804 31.700 -0.201 0.000 0.901 168 Y N 0.727 120.821 120.300 -0.344 0.000 2.487 168 Y HA 0.397 4.946 4.550 -0.002 0.000 0.337 168 Y C 0.845 176.314 175.900 -0.718 0.000 1.076 168 Y CA -0.387 57.463 58.100 -0.417 0.000 1.115 168 Y CB 1.322 39.353 38.460 -0.715 0.000 1.235 168 Y HN 0.223 nan 8.280 nan 0.000 0.468 169 F N -0.743 119.305 119.950 0.164 0.000 2.781 169 F HA 0.223 4.750 4.527 -0.001 0.000 0.322 169 F C -0.055 175.799 175.800 0.090 0.000 1.108 169 F CA -0.387 57.704 58.000 0.152 0.000 1.179 169 F CB 0.860 39.927 39.000 0.110 0.000 1.072 169 F HN 0.363 nan 8.300 nan 0.000 0.545 170 D N 0.846 121.301 120.400 0.092 0.000 2.787 170 D HA 0.285 4.923 4.640 -0.002 0.000 0.246 170 D C 0.976 177.248 176.300 -0.046 0.000 1.150 170 D CA -0.201 53.764 54.000 -0.059 0.000 0.864 170 D CB 1.999 42.559 40.800 -0.399 0.000 1.481 170 D HN 0.044 nan 8.370 nan 0.000 0.509 171 L N 2.594 123.882 121.223 0.109 0.000 2.127 171 L HA -0.165 4.173 4.340 -0.002 0.000 0.211 171 L C 2.344 179.262 176.870 0.080 0.000 1.089 171 L CA 0.860 55.833 54.840 0.223 0.000 0.757 171 L CB -0.253 41.875 42.059 0.115 0.000 0.899 171 L HN 0.378 nan 8.230 nan 0.000 0.434 172 V N -0.742 119.141 119.914 -0.053 0.000 2.490 172 V HA -0.299 3.820 4.120 -0.002 0.000 0.250 172 V C 2.226 178.281 176.094 -0.064 0.000 1.061 172 V CA 1.768 64.028 62.300 -0.067 0.000 1.064 172 V CB -0.882 30.891 31.823 -0.083 0.000 0.670 172 V HN 0.520 nan 8.190 nan 0.000 0.461 173 H N -1.485 117.490 119.070 -0.158 0.000 2.389 173 H HA -0.109 4.445 4.556 -0.002 0.000 0.299 173 H C 2.225 177.203 175.328 -0.584 0.000 1.081 173 H CA 1.515 57.362 56.048 -0.335 0.000 1.345 173 H CB -0.075 29.582 29.762 -0.175 0.000 1.393 173 H HN 0.392 nan 8.280 nan 0.000 0.520 174 F N 1.109 120.925 119.950 -0.223 0.000 2.146 174 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 174 F C 2.099 177.734 175.800 -0.275 0.000 1.096 174 F CA 0.961 58.711 58.000 -0.416 0.000 1.275 174 F CB -0.251 38.474 39.000 -0.458 0.000 1.008 174 F HN 0.114 nan 8.300 nan 0.000 0.480 175 D N 0.348 120.738 120.400 -0.016 0.000 2.097 175 D HA -0.156 4.483 4.640 -0.002 0.000 0.195 175 D C 2.505 178.746 176.300 -0.099 0.000 0.989 175 D CA 1.334 55.309 54.000 -0.042 0.000 0.827 175 D CB -0.487 40.291 40.800 -0.036 0.000 0.966 175 D HN 0.225 nan 8.370 nan 0.000 0.456 176 I N 0.383 120.830 120.570 -0.205 0.000 2.179 176 I HA -0.248 3.920 4.170 -0.002 0.000 0.242 176 I C 2.431 178.346 176.117 -0.336 0.000 1.088 176 I CA 0.751 61.858 61.300 -0.320 0.000 1.357 176 I CB -0.125 37.541 38.000 -0.557 0.000 1.051 176 I HN -0.010 nan 8.210 nan 0.000 0.409 177 M N 0.297 119.666 119.600 -0.385 0.000 2.117 177 M HA -0.148 4.331 4.480 -0.002 0.000 0.262 177 M C 2.589 178.939 176.300 0.083 0.000 1.065 177 M CA 1.953 57.163 55.300 -0.150 0.000 1.114 177 M CB -1.249 31.312 32.600 -0.065 0.000 1.361 177 M HN 0.302 nan 8.290 nan 0.000 0.408 178 A N -0.463 122.463 122.820 0.176 0.000 1.933 178 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 178 A C 2.118 179.736 177.584 0.056 0.000 1.175 178 A CA 2.008 54.164 52.037 0.198 0.000 0.628 178 A CB -0.757 18.360 19.000 0.195 0.000 0.814 178 A HN 0.609 nan 8.150 nan 0.000 0.444 179 E N -0.253 119.945 120.200 -0.004 0.000 2.106 179 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 179 E C 1.845 178.411 176.600 -0.057 0.000 0.984 179 E CA 1.079 57.454 56.400 -0.043 0.000 0.806 179 E CB -0.198 29.467 29.700 -0.058 0.000 0.750 179 E HN 0.677 nan 8.360 nan 0.000 0.458 180 I N 0.831 121.385 120.570 -0.027 0.000 2.202 180 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 180 I C 2.337 178.493 176.117 0.064 0.000 1.091 180 I CA 0.901 62.215 61.300 0.022 0.000 1.368 180 I CB -0.177 37.881 38.000 0.097 0.000 1.058 180 I HN 0.199 nan 8.210 nan 0.000 0.410 181 L N 0.221 121.507 121.223 0.105 0.000 2.093 181 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 181 L C 2.121 179.015 176.870 0.039 0.000 1.085 181 L CA 0.992 55.926 54.840 0.157 0.000 0.755 181 L CB -0.812 41.300 42.059 0.088 0.000 0.904 181 L HN 0.288 nan 8.230 nan 0.000 0.435 182 N N 0.710 119.389 118.700 -0.034 0.000 2.430 182 N HA -0.212 4.527 4.740 -0.002 0.000 0.186 182 N C 1.751 177.151 175.510 -0.184 0.000 1.032 182 N CA 1.076 54.077 53.050 -0.082 0.000 0.893 182 N CB -0.142 38.307 38.487 -0.064 0.000 0.957 182 N HN 0.604 nan 8.380 nan 0.000 0.442 183 Q N -1.064 118.530 119.800 -0.344 0.000 2.444 183 Q HA 0.048 4.387 4.340 -0.002 0.000 0.206 183 Q C -0.526 175.060 176.000 -0.690 0.000 0.948 183 Q CA 0.346 55.826 55.803 -0.539 0.000 0.946 183 Q CB 0.079 28.408 28.738 -0.680 0.000 1.027 183 Q HN 0.061 nan 8.270 nan 0.000 0.513 184 F N 1.654 121.458 119.950 -0.242 0.000 2.538 184 F HA 0.419 4.945 4.527 -0.002 0.000 0.325 184 F C -2.088 173.393 175.800 -0.531 0.000 1.066 184 F CA -3.197 54.500 58.000 -0.505 0.000 0.946 184 F CB 1.315 39.904 39.000 -0.686 0.000 1.199 184 F HN -0.144 nan 8.300 nan 0.000 0.473 185 P HA 0.119 nan 4.420 nan 0.000 0.228 185 P C -0.335 176.834 177.300 -0.218 0.000 1.748 185 P CA 0.358 63.287 63.100 -0.286 0.000 0.909 185 P CB -0.140 31.441 31.700 -0.198 0.000 1.882 186 L N 0.304 121.426 121.223 -0.169 0.000 2.461 186 L HA 0.058 4.397 4.340 -0.002 0.000 0.272 186 L C 1.881 178.765 176.870 0.023 0.000 1.197 186 L CA 0.268 55.116 54.840 0.013 0.000 0.836 186 L CB 0.329 42.408 42.059 0.034 0.000 1.105 186 L HN 0.036 nan 8.230 nan 0.000 0.477 187 T N 1.115 115.699 114.554 0.050 0.000 2.937 187 T HA 0.039 4.388 4.350 -0.002 0.000 0.260 187 T C -0.574 174.215 174.700 0.148 0.000 1.051 187 T CA 0.928 63.066 62.100 0.063 0.000 1.141 187 T CB 0.033 68.974 68.868 0.121 0.000 0.879 187 T HN 0.617 nan 8.240 nan 0.000 0.459 188 Y N -0.936 119.417 120.300 0.087 0.000 2.779 188 Y HA 0.579 5.127 4.550 -0.002 0.000 0.340 188 Y C -1.713 174.268 175.900 0.133 0.000 1.252 188 Y CA -2.406 55.778 58.100 0.140 0.000 1.072 188 Y CB 0.971 39.625 38.460 0.323 0.000 1.343 188 Y HN -0.087 nan 8.280 nan 0.000 0.450 189 V N 0.705 120.824 119.914 0.343 0.000 2.735 189 V HA 0.686 4.804 4.120 -0.002 0.000 0.310 189 V C -1.467 174.850 176.094 0.372 0.000 1.061 189 V CA -0.710 61.688 62.300 0.164 0.000 0.913 189 V CB 1.821 33.586 31.823 -0.096 0.000 1.005 189 V HN 0.970 nan 8.190 nan 0.000 0.428 190 N N 2.714 121.599 118.700 0.308 0.000 2.479 190 N HA 0.508 5.247 4.740 -0.002 0.000 0.261 190 N C -0.995 174.624 175.510 0.181 0.000 0.979 190 N CA -0.086 53.130 53.050 0.276 0.000 0.930 190 N CB 1.837 40.520 38.487 0.327 0.000 1.172 190 N HN 0.843 nan 8.380 nan 0.000 0.499 191 S N 1.789 117.604 115.700 0.193 0.000 2.478 191 S HA 0.674 5.143 4.470 -0.002 0.000 0.312 191 S C -0.319 174.398 174.600 0.194 0.000 1.094 191 S CA -0.647 57.686 58.200 0.222 0.000 1.081 191 S CB 1.103 64.510 63.200 0.344 0.000 1.007 191 S HN 0.452 nan 8.310 nan 0.000 0.475 192 V N 1.208 121.221 119.914 0.164 0.000 3.130 192 V HA 0.697 4.816 4.120 -0.002 0.000 0.310 192 V C -0.226 175.924 176.094 0.093 0.000 1.158 192 V CA -1.126 61.255 62.300 0.134 0.000 1.029 192 V CB 1.822 33.722 31.823 0.129 0.000 1.057 192 V HN 0.674 nan 8.190 nan 0.000 0.436 193 N N 0.601 119.337 118.700 0.059 0.000 2.364 193 N HA 0.329 5.068 4.740 -0.002 0.000 0.264 193 N C 0.315 175.862 175.510 0.063 0.000 1.263 193 N CA -0.018 53.059 53.050 0.045 0.000 0.959 193 N CB 1.352 39.843 38.487 0.006 0.000 1.204 193 N HN 0.925 nan 8.380 nan 0.000 0.550 194 S N 0.259 115.998 115.700 0.063 0.000 2.566 194 S HA 0.082 4.551 4.470 -0.002 0.000 0.280 194 S C 0.664 175.329 174.600 0.107 0.000 1.343 194 S CA -0.220 58.029 58.200 0.083 0.000 1.036 194 S CB 0.108 63.349 63.200 0.069 0.000 0.866 194 S HN 0.352 nan 8.310 nan 0.000 0.526 195 I N 2.478 123.129 120.570 0.135 0.000 2.505 195 I HA 0.099 4.268 4.170 -0.002 0.000 0.287 195 I C 1.315 177.512 176.117 0.133 0.000 1.104 195 I CA -0.113 61.301 61.300 0.189 0.000 1.387 195 I CB -0.054 38.060 38.000 0.190 0.000 1.404 195 I HN 0.696 nan 8.210 nan 0.000 0.528 196 G N 5.177 114.073 108.800 0.161 0.000 2.491 196 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.242 196 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.242 196 G C 0.421 175.393 174.900 0.120 0.000 1.266 196 G CA -0.297 44.880 45.100 0.129 0.000 0.844 196 G HN 0.857 nan 8.290 nan 0.000 0.571 197 N N -0.235 118.543 118.700 0.129 0.000 2.705 197 N HA -0.149 4.590 4.740 -0.002 0.000 0.255 197 N C 0.833 176.460 175.510 0.194 0.000 1.008 197 N CA 1.105 54.282 53.050 0.212 0.000 0.742 197 N CB -0.899 37.722 38.487 0.224 0.000 0.906 197 N HN 0.909 nan 8.380 nan 0.000 0.541 198 G N -0.509 108.326 108.800 0.058 0.000 2.555 198 G HA2 0.653 4.611 3.960 -0.002 0.000 0.292 198 G HA3 0.653 4.611 3.960 -0.002 0.000 0.292 198 G C -0.362 174.444 174.900 -0.157 0.000 1.271 198 G CA -0.419 44.650 45.100 -0.052 0.000 1.004 198 G HN 0.224 nan 8.290 nan 0.000 0.497 199 L N -0.934 120.156 121.223 -0.222 0.000 2.464 199 L HA 0.731 5.070 4.340 -0.002 0.000 0.266 199 L C -1.734 175.054 176.870 -0.136 0.000 0.965 199 L CA -0.854 53.803 54.840 -0.305 0.000 0.833 199 L CB 1.996 43.733 42.059 -0.537 0.000 1.296 199 L HN 0.453 nan 8.230 nan 0.000 0.405 200 F N 5.044 124.864 119.950 -0.217 0.000 2.532 200 F HA 0.779 5.305 4.527 -0.000 0.000 0.321 200 F C -0.920 174.804 175.800 -0.127 0.000 1.089 200 F CA -0.551 57.359 58.000 -0.150 0.000 0.926 200 F CB 1.479 40.408 39.000 -0.119 0.000 1.168 200 F HN 0.334 nan 8.300 nan 0.000 0.459 201 I N 3.973 124.126 120.570 -0.694 0.000 2.608 201 I HA 0.239 4.408 4.170 -0.002 0.000 0.295 201 I C -1.284 174.625 176.117 -0.348 0.000 1.049 201 I CA -0.900 60.173 61.300 -0.379 0.000 1.063 201 I CB 1.930 39.736 38.000 -0.323 0.000 1.248 201 I HN 0.433 nan 8.210 nan 0.000 0.424 202 D N 8.063 128.402 120.400 -0.101 0.000 2.380 202 D HA 0.209 4.848 4.640 -0.002 0.000 0.230 202 D C -1.601 174.660 176.300 -0.065 0.000 1.154 202 D CA -2.304 51.679 54.000 -0.027 0.000 0.859 202 D CB 1.552 42.372 40.800 0.033 0.000 1.045 202 D HN 0.208 nan 8.370 nan 0.000 0.495 203 P HA -0.137 nan 4.420 nan 0.000 0.218 203 P C 0.982 178.259 177.300 -0.039 0.000 1.149 203 P CA 0.762 63.819 63.100 -0.071 0.000 0.817 203 P CB 0.724 32.379 31.700 -0.075 0.000 0.785 204 E N 0.478 120.665 120.200 -0.021 0.000 2.031 204 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 204 E C 2.147 178.740 176.600 -0.010 0.000 0.994 204 E CA 1.598 57.992 56.400 -0.011 0.000 0.800 204 E CB -0.770 28.931 29.700 0.000 0.000 0.752 204 E HN 0.238 nan 8.360 nan 0.000 0.447 205 A N 0.355 123.170 122.820 -0.008 0.000 2.169 205 A HA -0.056 4.263 4.320 -0.002 0.000 0.212 205 A C 0.421 177.996 177.584 -0.014 0.000 1.153 205 A CA 0.502 52.536 52.037 -0.006 0.000 0.756 205 A CB -0.212 18.790 19.000 0.002 0.000 0.813 205 A HN 0.309 nan 8.150 nan 0.000 0.471 206 E N -0.024 120.160 120.200 -0.026 0.000 2.389 206 E HA -0.177 4.172 4.350 -0.002 0.000 0.243 206 E C -0.018 176.562 176.600 -0.034 0.000 1.154 206 E CA 0.459 56.838 56.400 -0.036 0.000 0.723 206 E CB -2.162 27.521 29.700 -0.028 0.000 1.261 206 E HN 0.834 nan 8.360 nan 0.000 0.390 207 S N -2.010 113.669 115.700 -0.034 0.000 2.671 207 S HA 0.729 5.197 4.470 -0.002 0.000 0.277 207 S C 0.179 174.759 174.600 -0.032 0.000 1.165 207 S CA -0.628 57.556 58.200 -0.027 0.000 0.822 207 S CB 1.839 65.034 63.200 -0.009 0.000 1.150 207 S HN 0.546 nan 8.310 nan 0.000 0.479 208 V N 0.159 120.057 119.914 -0.027 0.000 3.185 208 V HA 0.570 4.689 4.120 -0.002 0.000 0.305 208 V C 1.428 177.533 176.094 0.018 0.000 1.090 208 V CA 0.209 62.495 62.300 -0.024 0.000 1.107 208 V CB 0.686 32.489 31.823 -0.034 0.000 1.061 208 V HN 1.544 nan 8.190 nan 0.000 0.480 209 V N 0.332 120.274 119.914 0.047 0.000 3.644 209 V HA 0.405 4.523 4.120 -0.002 0.000 0.267 209 V C 0.703 176.809 176.094 0.020 0.000 1.277 209 V CA 0.756 63.088 62.300 0.054 0.000 1.096 209 V CB -0.977 30.908 31.823 0.104 0.000 0.828 209 V HN 0.884 nan 8.190 nan 0.000 0.446 210 I N -2.648 117.932 120.570 0.015 0.000 2.646 210 I HA 0.580 4.748 4.170 -0.002 0.000 0.299 210 I C 0.978 177.113 176.117 0.030 0.000 1.036 210 I CA -0.918 60.392 61.300 0.016 0.000 1.074 210 I CB 2.294 40.298 38.000 0.007 0.000 1.258 210 I HN -0.074 nan 8.210 nan 0.000 0.430 211 K N 3.482 123.902 120.400 0.033 0.000 2.031 211 K HA 0.205 4.523 4.320 -0.002 0.000 0.205 211 K C -1.426 175.201 176.600 0.046 0.000 1.049 211 K CA 0.457 56.766 56.287 0.037 0.000 0.939 211 K CB -0.795 31.724 32.500 0.031 0.000 0.717 211 K HN 0.637 nan 8.250 nan 0.000 0.438 212 P HA 0.007 nan 4.420 nan 0.000 0.274 212 P C -1.174 176.174 177.300 0.080 0.000 1.246 212 P CA 0.302 63.434 63.100 0.054 0.000 0.795 212 P CB 0.633 32.361 31.700 0.047 0.000 1.006 213 K N 0.825 121.268 120.400 0.072 0.000 3.071 213 K HA -0.219 4.100 4.320 -0.002 0.000 0.262 213 K C -0.214 176.503 176.600 0.195 0.000 0.977 213 K CA 0.881 57.221 56.287 0.090 0.000 0.721 213 K CB -1.794 30.757 32.500 0.085 0.000 1.293 213 K HN 0.554 nan 8.250 nan 0.000 0.475 214 D N -1.632 118.863 120.400 0.157 0.000 2.811 214 D HA -0.230 4.409 4.640 -0.002 0.000 0.231 214 D C 0.972 177.408 176.300 0.227 0.000 1.157 214 D CA 1.984 56.102 54.000 0.196 0.000 0.716 214 D CB -1.381 39.558 40.800 0.233 0.000 1.077 214 D HN 0.852 nan 8.370 nan 0.000 0.428 215 G N -1.295 107.600 108.800 0.159 0.000 2.195 215 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.246 215 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.246 215 G C 0.200 175.103 174.900 0.005 0.000 0.984 215 G CA 0.018 45.145 45.100 0.045 0.000 0.633 215 G HN 0.332 nan 8.290 nan 0.000 0.525 216 F N 1.688 121.638 119.950 -0.000 0.000 2.456 216 F HA 0.571 5.097 4.527 -0.002 0.000 0.358 216 F C 1.133 176.932 175.800 -0.002 0.000 1.095 216 F CA 0.685 58.683 58.000 -0.003 0.000 1.216 216 F CB 1.528 40.526 39.000 -0.005 0.000 1.125 216 F HN 0.354 nan 8.300 nan 0.000 0.549 217 G N 0.994 109.869 108.800 0.126 0.000 2.682 217 G HA2 0.524 4.483 3.960 -0.002 0.000 0.290 217 G HA3 0.524 4.483 3.960 -0.002 0.000 0.290 217 G C -0.857 174.072 174.900 0.049 0.000 1.425 217 G CA -0.707 44.438 45.100 0.075 0.000 0.807 217 G HN 0.833 nan 8.290 nan 0.000 0.482 218 G N -0.376 108.449 108.800 0.042 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 -0.089 174.818 174.900 0.012 0.000 1.271 218 G CA -0.257 44.867 45.100 0.040 0.000 0.859 218 G HN 0.439 nan 8.290 nan 0.000 0.540 219 I N 1.693 122.270 120.570 0.012 0.000 2.392 219 I HA 0.607 4.776 4.170 -0.002 0.000 0.295 219 I C 0.819 176.975 176.117 0.064 0.000 0.985 219 I CA -0.280 61.012 61.300 -0.013 0.000 1.221 219 I CB 0.943 38.886 38.000 -0.096 0.000 1.366 219 I HN 0.583 nan 8.210 nan 0.000 0.467 220 G N 2.274 111.134 108.800 0.099 0.000 2.766 220 G HA2 0.741 4.700 3.960 -0.002 0.000 0.288 220 G HA3 0.741 4.700 3.960 -0.002 0.000 0.288 220 G C -0.399 174.605 174.900 0.173 0.000 1.408 220 G CA -0.178 45.001 45.100 0.131 0.000 0.852 220 G HN 1.042 nan 8.290 nan 0.000 0.487 221 G N -1.147 107.737 108.800 0.140 0.000 2.512 221 G HA2 0.331 4.290 3.960 -0.002 0.000 0.210 221 G HA3 0.331 4.290 3.960 -0.002 0.000 0.210 221 G C 1.303 176.264 174.900 0.102 0.000 1.295 221 G CA 0.914 46.077 45.100 0.105 0.000 0.934 221 G HN 2.008 nan 8.290 nan 0.000 0.554 222 A N -1.361 121.465 122.820 0.011 0.000 1.986 222 A HA 0.054 4.373 4.320 -0.002 0.000 0.220 222 A C 2.076 179.684 177.584 0.040 0.000 1.171 222 A CA 2.739 54.766 52.037 -0.017 0.000 0.640 222 A CB -0.663 18.270 19.000 -0.112 0.000 0.811 222 A HN 1.087 nan 8.150 nan 0.000 0.451 223 Y N 0.184 120.514 120.300 0.051 0.000 2.193 223 Y HA -0.189 4.359 4.550 -0.003 0.000 0.285 223 Y C 2.127 178.078 175.900 0.086 0.000 1.166 223 Y CA 1.594 59.732 58.100 0.063 0.000 1.181 223 Y CB -0.439 38.056 38.460 0.059 0.000 0.976 223 Y HN 0.561 nan 8.280 nan 0.000 0.520 224 I N -2.449 118.286 120.570 0.274 0.000 3.883 224 I HA 0.137 4.306 4.170 -0.002 0.000 0.326 224 I C 1.956 178.182 176.117 0.181 0.000 1.283 224 I CA 0.359 61.790 61.300 0.219 0.000 1.161 224 I CB -0.151 37.972 38.000 0.204 0.000 1.012 224 I HN -0.056 nan 8.210 nan 0.000 0.421 225 K N 2.151 122.645 120.400 0.156 0.000 2.032 225 K HA -0.086 4.232 4.320 -0.002 0.000 0.209 225 K C -0.525 176.127 176.600 0.087 0.000 1.048 225 K CA 2.065 58.430 56.287 0.129 0.000 0.927 225 K CB -0.907 31.658 32.500 0.108 0.000 0.712 225 K HN 0.300 nan 8.250 nan 0.000 0.441 226 P HA -0.114 nan 4.420 nan 0.000 0.216 226 P C 0.827 178.180 177.300 0.089 0.000 1.150 226 P CA 1.490 64.636 63.100 0.076 0.000 0.837 226 P CB 0.051 31.809 31.700 0.097 0.000 0.786 227 T N -1.094 113.542 114.554 0.138 0.000 2.857 227 T HA -0.036 4.313 4.350 -0.002 0.000 0.266 227 T C 1.857 176.620 174.700 0.106 0.000 1.048 227 T CA 1.364 63.550 62.100 0.143 0.000 1.139 227 T CB -0.804 68.197 68.868 0.221 0.000 0.874 227 T HN 0.020 nan 8.240 nan 0.000 0.455 228 A N 1.567 124.462 122.820 0.124 0.000 1.858 228 A HA 0.006 4.324 4.320 -0.002 0.000 0.216 228 A C 2.279 179.905 177.584 0.069 0.000 1.190 228 A CA 1.236 53.368 52.037 0.158 0.000 0.617 228 A CB -0.957 18.192 19.000 0.248 0.000 0.827 228 A HN 0.454 nan 8.150 nan 0.000 0.443 229 L N -0.691 120.482 121.223 -0.083 0.000 2.042 229 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 229 L C 3.089 179.902 176.870 -0.095 0.000 1.076 229 L CA 1.185 55.899 54.840 -0.211 0.000 0.749 229 L CB -0.609 41.320 42.059 -0.217 0.000 0.893 229 L HN 0.459 nan 8.230 nan 0.000 0.432 230 A N -0.100 122.696 122.820 -0.040 0.000 1.933 230 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 230 A C 2.110 179.619 177.584 -0.126 0.000 1.175 230 A CA 1.790 53.788 52.037 -0.065 0.000 0.628 230 A CB -0.596 18.407 19.000 0.005 0.000 0.814 230 A HN 0.481 nan 8.150 nan 0.000 0.444 231 N N -0.056 118.666 118.700 0.037 0.000 2.142 231 N HA -0.106 4.632 4.740 -0.002 0.000 0.186 231 N C 1.778 177.402 175.510 0.190 0.000 1.023 231 N CA 1.535 54.688 53.050 0.170 0.000 0.852 231 N CB -0.175 38.549 38.487 0.394 0.000 0.998 231 N HN 0.277 nan 8.380 nan 0.000 0.424 232 V N 1.709 121.727 119.914 0.173 0.000 2.261 232 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 232 V C 2.523 178.687 176.094 0.116 0.000 1.047 232 V CA 1.567 63.984 62.300 0.196 0.000 1.015 232 V CB -0.421 31.493 31.823 0.152 0.000 0.642 232 V HN 0.200 nan 8.190 nan 0.000 0.446 233 R N 0.887 121.376 120.500 -0.017 0.000 2.081 233 R HA -0.080 4.259 4.340 -0.002 0.000 0.235 233 R C 2.155 178.402 176.300 -0.089 0.000 1.131 233 R CA 1.945 58.021 56.100 -0.040 0.000 0.960 233 R CB -1.048 29.193 30.300 -0.099 0.000 0.856 233 R HN 0.450 nan 8.270 nan 0.000 0.436 234 A N -0.712 121.905 122.820 -0.339 0.000 1.933 234 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 234 A C 2.005 179.322 177.584 -0.445 0.000 1.175 234 A CA 1.432 53.081 52.037 -0.646 0.000 0.628 234 A CB -0.680 17.315 19.000 -1.676 0.000 0.814 234 A HN 0.375 nan 8.150 nan 0.000 0.444 235 F N -2.292 117.591 119.950 -0.112 0.000 2.293 235 F HA 0.017 4.543 4.527 -0.002 0.000 0.297 235 F C 2.074 177.915 175.800 0.070 0.000 1.089 235 F CA 0.692 58.717 58.000 0.042 0.000 1.377 235 F CB -0.770 38.320 39.000 0.150 0.000 1.051 235 F HN 0.424 nan 8.300 nan 0.000 0.511 236 Y N 1.256 121.639 120.300 0.139 0.000 2.224 236 Y HA -0.249 4.300 4.550 -0.002 0.000 0.289 236 Y C 2.583 178.500 175.900 0.029 0.000 1.146 236 Y CA 2.014 60.160 58.100 0.077 0.000 1.182 236 Y CB -0.774 37.696 38.460 0.015 0.000 0.983 236 Y HN 0.099 nan 8.280 nan 0.000 0.524 237 T N -2.788 111.744 114.554 -0.036 0.000 3.100 237 T HA 0.115 4.464 4.350 -0.002 0.000 0.253 237 T C 1.585 176.219 174.700 -0.110 0.000 1.118 237 T CA 0.562 62.582 62.100 -0.133 0.000 1.058 237 T CB -0.069 68.762 68.868 -0.062 0.000 0.953 237 T HN 0.359 nan 8.240 nan 0.000 0.515 238 R N -0.340 120.132 120.500 -0.046 0.000 2.287 238 R HA 0.442 4.781 4.340 -0.002 0.000 0.197 238 R C 0.237 176.552 176.300 0.025 0.000 0.900 238 R CA -0.171 55.924 56.100 -0.008 0.000 1.052 238 R CB 0.285 30.599 30.300 0.022 0.000 1.117 238 R HN 0.319 nan 8.270 nan 0.000 0.568 239 L N 3.257 124.516 121.223 0.060 0.000 2.395 239 L HA 0.170 4.509 4.340 -0.002 0.000 0.269 239 L C 0.294 177.152 176.870 -0.020 0.000 1.133 239 L CA -0.487 54.385 54.840 0.054 0.000 0.812 239 L CB 0.768 42.890 42.059 0.106 0.000 1.125 239 L HN 0.101 nan 8.230 nan 0.000 0.452 240 K N 3.090 123.477 120.400 -0.021 0.000 2.436 240 K HA 0.087 4.406 4.320 -0.002 0.000 0.275 240 K C -1.880 174.697 176.600 -0.037 0.000 0.999 240 K CA -1.104 55.157 56.287 -0.042 0.000 0.980 240 K CB 0.314 32.787 32.500 -0.045 0.000 0.919 240 K HN 0.316 nan 8.250 nan 0.000 0.484 241 P HA -0.189 nan 4.420 nan 0.000 0.220 241 P C 0.208 177.503 177.300 -0.008 0.000 1.144 241 P CA 1.344 64.424 63.100 -0.032 0.000 0.800 241 P CB 0.213 31.890 31.700 -0.038 0.000 0.772 242 E N -0.040 120.148 120.200 -0.019 0.000 2.268 242 E HA -0.003 4.346 4.350 -0.002 0.000 0.195 242 E C 0.949 177.542 176.600 -0.011 0.000 0.995 242 E CA 0.485 56.871 56.400 -0.023 0.000 0.836 242 E CB -0.562 29.117 29.700 -0.036 0.000 0.763 242 E HN 0.399 nan 8.360 nan 0.000 0.491 243 I N 2.118 122.695 120.570 0.012 0.000 2.301 243 I HA 0.081 4.250 4.170 -0.002 0.000 0.292 243 I C 0.384 176.565 176.117 0.106 0.000 1.046 243 I CA -0.351 60.978 61.300 0.048 0.000 1.282 243 I CB 0.694 38.721 38.000 0.045 0.000 1.409 243 I HN -0.024 nan 8.210 nan 0.000 0.484 244 Q N 5.598 125.473 119.800 0.125 0.000 2.237 244 Q HA 0.639 4.977 4.340 -0.002 0.000 0.219 244 Q C -0.703 175.514 176.000 0.361 0.000 0.999 244 Q CA -0.644 55.291 55.803 0.220 0.000 0.959 244 Q CB 2.013 30.827 28.738 0.127 0.000 1.173 244 Q HN 0.531 nan 8.270 nan 0.000 0.527 245 I N 0.831 121.638 120.570 0.395 0.000 2.545 245 I HA 0.386 4.554 4.170 -0.002 0.000 0.292 245 I C -0.766 175.495 176.117 0.241 0.000 1.040 245 I CA -0.578 60.929 61.300 0.345 0.000 1.068 245 I CB 1.774 39.958 38.000 0.306 0.000 1.251 245 I HN 0.372 nan 8.210 nan 0.000 0.424 246 I N 4.276 124.940 120.570 0.157 0.000 2.354 246 I HA 0.407 4.576 4.170 -0.002 0.000 0.292 246 I C 0.501 176.627 176.117 0.015 0.000 0.989 246 I CA -0.377 60.878 61.300 -0.074 0.000 1.188 246 I CB 1.682 39.545 38.000 -0.229 0.000 1.342 246 I HN 0.652 nan 8.210 nan 0.000 0.457 247 G N 4.007 112.782 108.800 -0.042 0.000 2.322 247 G HA2 0.601 4.559 3.960 -0.002 0.000 0.309 247 G HA3 0.601 4.559 3.960 -0.002 0.000 0.309 247 G C -0.602 174.171 174.900 -0.212 0.000 1.121 247 G CA -0.127 44.974 45.100 0.001 0.000 0.886 247 G HN 0.521 nan 8.290 nan 0.000 0.447 248 T N 0.103 114.611 114.554 -0.077 0.000 2.921 248 T HA 0.759 5.108 4.350 -0.002 0.000 0.297 248 T C -0.039 174.690 174.700 0.047 0.000 1.013 248 T CA 0.115 62.169 62.100 -0.077 0.000 0.990 248 T CB 1.862 70.730 68.868 0.001 0.000 1.023 248 T HN 1.616 nan 8.240 nan 0.000 0.447 249 G N 0.557 109.385 108.800 0.046 0.000 2.693 249 G HA2 0.453 4.412 3.960 -0.002 0.000 0.290 249 G HA3 0.453 4.412 3.960 -0.002 0.000 0.290 249 G C 0.540 175.573 174.900 0.222 0.000 1.378 249 G CA 0.003 45.201 45.100 0.163 0.000 1.120 249 G HN 1.475 nan 8.290 nan 0.000 0.609 250 G N 0.325 109.217 108.800 0.154 0.000 2.179 250 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.257 250 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.257 250 G C 0.515 175.496 174.900 0.135 0.000 1.010 250 G CA 0.607 45.792 45.100 0.143 0.000 0.736 250 G HN 1.461 nan 8.290 nan 0.000 0.513 251 I N 0.704 121.337 120.570 0.106 0.000 2.352 251 I HA 0.369 4.538 4.170 -0.002 0.000 0.290 251 I C 1.201 177.345 176.117 0.045 0.000 1.036 251 I CA 0.471 61.829 61.300 0.097 0.000 1.336 251 I CB 0.973 39.013 38.000 0.066 0.000 1.407 251 I HN 0.517 nan 8.210 nan 0.000 0.497 252 E N 3.177 123.400 120.200 0.039 0.000 2.653 252 E HA 0.098 4.447 4.350 -0.002 0.000 0.218 252 E C 0.057 176.643 176.600 -0.024 0.000 0.911 252 E CA -0.230 56.162 56.400 -0.014 0.000 1.355 252 E CB 0.720 30.412 29.700 -0.014 0.000 1.314 252 E HN 0.580 nan 8.360 nan 0.000 0.686 253 T N -3.297 111.268 114.554 0.019 0.000 2.887 253 T HA 0.552 4.901 4.350 -0.002 0.000 0.292 253 T C 1.161 175.902 174.700 0.067 0.000 1.087 253 T CA -0.316 61.793 62.100 0.015 0.000 1.009 253 T CB 1.412 70.291 68.868 0.018 0.000 1.203 253 T HN -0.002 nan 8.240 nan 0.000 0.518 254 G N -0.471 108.366 108.800 0.061 0.000 2.432 254 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.219 254 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.219 254 G C 1.231 176.241 174.900 0.183 0.000 1.135 254 G CA 1.056 46.237 45.100 0.136 0.000 0.767 254 G HN 0.862 nan 8.290 nan 0.000 0.550 255 Q N 0.221 120.092 119.800 0.119 0.000 2.084 255 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 255 Q C 1.860 177.993 176.000 0.222 0.000 0.978 255 Q CA 1.604 57.494 55.803 0.145 0.000 0.844 255 Q CB -0.131 28.649 28.738 0.070 0.000 0.898 255 Q HN 0.373 nan 8.270 nan 0.000 0.426 256 D N 0.266 120.777 120.400 0.185 0.000 2.117 256 D HA -0.138 4.500 4.640 -0.002 0.000 0.197 256 D C 1.726 178.209 176.300 0.304 0.000 0.987 256 D CA 1.312 55.441 54.000 0.215 0.000 0.829 256 D CB -0.206 40.704 40.800 0.184 0.000 0.961 256 D HN 0.397 nan 8.370 nan 0.000 0.460 257 A N 0.709 123.717 122.820 0.312 0.000 1.877 257 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 257 A C 2.109 179.889 177.584 0.327 0.000 1.186 257 A CA 1.005 53.246 52.037 0.340 0.000 0.620 257 A CB -1.050 18.240 19.000 0.483 0.000 0.822 257 A HN 0.225 nan 8.150 nan 0.000 0.443 258 F N 1.134 121.193 119.950 0.183 0.000 2.126 258 F HA -0.193 4.333 4.527 -0.002 0.000 0.299 258 F C 2.176 178.053 175.800 0.129 0.000 1.096 258 F CA 2.270 60.352 58.000 0.137 0.000 1.255 258 F CB -0.319 38.688 39.000 0.011 0.000 0.997 258 F HN 0.392 nan 8.300 nan 0.000 0.479 259 E N -1.175 119.098 120.200 0.121 0.000 2.077 259 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 259 E C 2.197 178.743 176.600 -0.091 0.000 0.989 259 E CA 1.304 57.683 56.400 -0.035 0.000 0.800 259 E CB -0.433 29.284 29.700 0.027 0.000 0.746 259 E HN 0.557 nan 8.360 nan 0.000 0.452 260 H N 0.426 119.485 119.070 -0.018 0.000 2.353 260 H HA -0.065 4.490 4.556 -0.002 0.000 0.300 260 H C 2.330 177.598 175.328 -0.100 0.000 1.090 260 H CA 1.088 57.113 56.048 -0.038 0.000 1.327 260 H CB 0.040 29.803 29.762 0.002 0.000 1.383 260 H HN 0.150 nan 8.280 nan 0.000 0.508 261 L N 0.015 121.269 121.223 0.051 0.000 2.056 261 L HA -0.185 4.153 4.340 -0.002 0.000 0.207 261 L C 2.592 179.343 176.870 -0.198 0.000 1.078 261 L CA 0.408 55.241 54.840 -0.012 0.000 0.749 261 L CB -0.318 41.824 42.059 0.137 0.000 0.901 261 L HN 0.139 nan 8.230 nan 0.000 0.433 262 L N -0.581 120.510 121.223 -0.220 0.000 2.131 262 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 262 L C 2.405 179.074 176.870 -0.335 0.000 1.092 262 L CA 1.640 56.309 54.840 -0.284 0.000 0.759 262 L CB -0.522 41.300 42.059 -0.397 0.000 0.903 262 L HN 0.306 nan 8.230 nan 0.000 0.435 263 C N -0.638 118.476 119.300 -0.311 0.000 2.468 263 C HA 0.358 4.817 4.460 -0.002 0.000 0.277 263 C C 1.863 176.501 174.990 -0.586 0.000 1.400 263 C CA 0.593 59.417 59.018 -0.323 0.000 1.770 263 C CB -1.070 26.541 27.740 -0.216 0.000 1.905 263 C HN 0.833 nan 8.230 nan 0.000 0.519 264 G N -0.864 107.492 108.800 -0.740 0.000 2.234 264 G HA2 0.156 4.115 3.960 -0.002 0.000 0.153 264 G HA3 0.156 4.115 3.960 -0.002 0.000 0.153 264 G C 0.038 174.724 174.900 -0.355 0.000 1.013 264 G CA 0.027 44.393 45.100 -1.224 0.000 0.712 264 G HN 0.734 nan 8.290 nan 0.000 0.491 265 A N 0.100 122.865 122.820 -0.092 0.000 2.407 265 A HA 0.731 5.050 4.320 -0.002 0.000 0.248 265 A C 1.299 178.984 177.584 0.167 0.000 1.082 265 A CA 1.388 53.481 52.037 0.094 0.000 0.785 265 A CB 0.614 19.666 19.000 0.087 0.000 1.020 265 A HN 0.474 nan 8.150 nan 0.000 0.489 266 T N 1.567 116.189 114.554 0.113 0.000 3.044 266 T HA 0.181 4.530 4.350 -0.002 0.000 0.237 266 T C 0.741 175.316 174.700 -0.207 0.000 1.001 266 T CA 0.466 62.564 62.100 -0.003 0.000 1.160 266 T CB -0.077 68.891 68.868 0.166 0.000 0.889 266 T HN 0.561 nan 8.240 nan 0.000 0.442 267 M N 1.427 120.795 119.600 -0.387 0.000 2.528 267 M HA 0.551 5.029 4.480 -0.002 0.000 0.318 267 M C -0.969 175.068 176.300 -0.438 0.000 1.195 267 M CA -0.780 54.154 55.300 -0.610 0.000 1.000 267 M CB 1.275 33.222 32.600 -1.088 0.000 1.615 267 M HN 0.092 nan 8.290 nan 0.000 0.469 268 L N 1.483 122.450 121.223 -0.427 0.000 2.385 268 L HA 0.484 4.822 4.340 -0.002 0.000 0.273 268 L C -0.514 176.250 176.870 -0.177 0.000 0.990 268 L CA -0.599 54.064 54.840 -0.296 0.000 0.821 268 L CB 2.183 44.069 42.059 -0.289 0.000 1.279 268 L HN 0.603 nan 8.230 nan 0.000 0.412 269 Q N 3.576 123.288 119.800 -0.146 0.000 2.316 269 Q HA 0.625 4.964 4.340 -0.002 0.000 0.264 269 Q C -1.094 174.909 176.000 0.006 0.000 0.987 269 Q CA -0.572 55.196 55.803 -0.058 0.000 0.852 269 Q CB 3.184 31.865 28.738 -0.096 0.000 1.287 269 Q HN 0.511 nan 8.270 nan 0.000 0.448 270 I N 1.452 122.067 120.570 0.075 0.000 2.339 270 I HA 0.341 4.510 4.170 -0.002 0.000 0.290 270 I C 0.661 176.799 176.117 0.034 0.000 0.994 270 I CA -0.242 61.077 61.300 0.032 0.000 1.191 270 I CB 1.556 39.531 38.000 -0.042 0.000 1.343 270 I HN 0.820 nan 8.210 nan 0.000 0.458 271 G N 2.893 111.716 108.800 0.039 0.000 2.534 271 G HA2 -0.002 3.956 3.960 -0.002 0.000 0.224 271 G HA3 -0.002 3.956 3.960 -0.002 0.000 0.224 271 G C 1.086 176.038 174.900 0.087 0.000 1.822 271 G CA 0.430 45.571 45.100 0.069 0.000 0.805 271 G HN 0.456 nan 8.290 nan 0.000 0.649 272 T N 2.182 116.793 114.554 0.096 0.000 2.624 272 T HA -0.182 4.167 4.350 -0.002 0.000 0.268 272 T C 2.682 177.439 174.700 0.094 0.000 1.041 272 T CA 2.295 64.464 62.100 0.116 0.000 1.159 272 T CB -0.574 68.351 68.868 0.096 0.000 0.863 272 T HN 0.413 nan 8.240 nan 0.000 0.434 273 A N 0.881 123.721 122.820 0.034 0.000 1.933 273 A HA -0.009 4.309 4.320 -0.002 0.000 0.218 273 A C 2.246 179.800 177.584 -0.051 0.000 1.175 273 A CA 1.418 53.446 52.037 -0.015 0.000 0.628 273 A CB -0.685 18.282 19.000 -0.055 0.000 0.814 273 A HN 0.444 nan 8.150 nan 0.000 0.444 274 L N -1.229 119.953 121.223 -0.069 0.000 2.109 274 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 274 L C 2.283 179.140 176.870 -0.022 0.000 1.086 274 L CA 2.391 57.154 54.840 -0.129 0.000 0.760 274 L CB -0.755 41.223 42.059 -0.135 0.000 0.910 274 L HN 0.583 nan 8.230 nan 0.000 0.437 275 H N 0.300 119.346 119.070 -0.041 0.000 2.387 275 H HA -0.130 4.425 4.556 -0.002 0.000 0.299 275 H C 1.956 177.265 175.328 -0.032 0.000 1.090 275 H CA 1.933 57.951 56.048 -0.049 0.000 1.332 275 H CB 0.356 30.057 29.762 -0.101 0.000 1.386 275 H HN 0.414 nan 8.280 nan 0.000 0.516 276 K N -0.002 120.501 120.400 0.171 0.000 2.116 276 K HA -0.076 4.243 4.320 -0.002 0.000 0.203 276 K C 2.135 178.748 176.600 0.022 0.000 1.052 276 K CA 1.131 57.484 56.287 0.111 0.000 0.952 276 K CB 0.223 32.771 32.500 0.080 0.000 0.729 276 K HN 0.317 nan 8.250 nan 0.000 0.446 277 E N -0.208 119.974 120.200 -0.030 0.000 2.364 277 E HA 0.055 4.404 4.350 -0.002 0.000 0.196 277 E C 0.167 176.713 176.600 -0.091 0.000 0.990 277 E CA 0.357 56.716 56.400 -0.069 0.000 0.886 277 E CB 0.604 30.240 29.700 -0.107 0.000 0.866 277 E HN 0.304 nan 8.360 nan 0.000 0.493 278 G N 0.637 109.369 108.800 -0.113 0.000 2.712 278 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.683 278 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.683 278 G C -2.203 172.558 174.900 -0.232 0.000 1.320 278 G CA -0.416 44.600 45.100 -0.140 0.000 0.847 278 G HN 0.013 nan 8.290 nan 0.000 0.553 279 P HA 0.015 nan 4.420 nan 0.000 0.222 279 P C 1.940 179.222 177.300 -0.031 0.000 1.142 279 P CA 2.236 65.265 63.100 -0.119 0.000 0.788 279 P CB 0.012 31.634 31.700 -0.130 0.000 0.767 280 A N -0.702 122.064 122.820 -0.090 0.000 2.172 280 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 280 A C 2.049 179.555 177.584 -0.131 0.000 1.154 280 A CA 0.690 52.687 52.037 -0.068 0.000 0.701 280 A CB -1.530 17.432 19.000 -0.063 0.000 0.789 280 A HN 0.226 nan 8.150 nan 0.000 0.465 281 I N -1.460 118.950 120.570 -0.268 0.000 2.286 281 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 281 I C 1.939 177.800 176.117 -0.426 0.000 1.115 281 I CA 1.503 62.575 61.300 -0.380 0.000 1.392 281 I CB -0.138 37.557 38.000 -0.509 0.000 1.065 281 I HN 0.356 nan 8.210 nan 0.000 0.418 282 F N 1.200 121.036 119.950 -0.191 0.000 2.134 282 F HA -0.258 4.268 4.527 -0.002 0.000 0.299 282 F C 2.234 177.904 175.800 -0.217 0.000 1.097 282 F CA 1.950 59.803 58.000 -0.245 0.000 1.264 282 F CB -1.017 37.894 39.000 -0.149 0.000 1.001 282 F HN 0.211 nan 8.300 nan 0.000 0.479 283 D N -0.086 120.333 120.400 0.032 0.000 2.117 283 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 283 D C 2.398 178.667 176.300 -0.052 0.000 0.987 283 D CA 1.234 55.235 54.000 0.001 0.000 0.829 283 D CB -0.077 40.727 40.800 0.006 0.000 0.961 283 D HN 0.118 nan 8.370 nan 0.000 0.460 284 R N -0.042 120.401 120.500 -0.095 0.000 2.062 284 R HA -0.045 4.294 4.340 -0.002 0.000 0.231 284 R C 2.543 178.768 176.300 -0.125 0.000 1.136 284 R CA 1.173 57.213 56.100 -0.100 0.000 0.948 284 R CB -0.529 29.704 30.300 -0.111 0.000 0.845 284 R HN 0.308 nan 8.270 nan 0.000 0.430 285 I N 0.640 121.076 120.570 -0.223 0.000 2.361 285 I HA -0.232 3.937 4.170 -0.002 0.000 0.251 285 I C 1.899 177.876 176.117 -0.232 0.000 1.133 285 I CA 1.090 62.224 61.300 -0.277 0.000 1.413 285 I CB 0.084 37.797 38.000 -0.480 0.000 1.073 285 I HN 0.307 nan 8.210 nan 0.000 0.424 286 I N 0.574 121.009 120.570 -0.224 0.000 2.252 286 I HA -0.310 3.859 4.170 -0.002 0.000 0.245 286 I C 2.402 178.560 176.117 0.069 0.000 1.102 286 I CA 1.386 62.696 61.300 0.017 0.000 1.385 286 I CB -0.298 37.743 38.000 0.068 0.000 1.064 286 I HN 0.108 nan 8.210 nan 0.000 0.414 287 K N 0.497 120.907 120.400 0.016 0.000 2.057 287 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 287 K C 2.000 178.614 176.600 0.024 0.000 1.049 287 K CA 1.455 57.756 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 0.355 nan 8.250 nan 0.000 0.440 288 E N 0.606 120.811 120.200 0.009 0.000 2.077 288 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 288 E C 1.945 178.571 176.600 0.043 0.000 0.989 288 E CA 0.802 57.208 56.400 0.010 0.000 0.800 288 E CB -0.026 29.671 29.700 -0.005 0.000 0.746 288 E HN 0.090 nan 8.360 nan 0.000 0.452 289 L N 1.654 122.946 121.223 0.115 0.000 2.027 289 L HA -0.161 4.177 4.340 -0.002 0.000 0.206 289 L C 1.832 178.788 176.870 0.144 0.000 1.074 289 L CA 1.827 56.779 54.840 0.187 0.000 0.745 289 L CB -0.271 42.008 42.059 0.366 0.000 0.898 289 L HN 0.031 nan 8.230 nan 0.000 0.433 290 E N -0.627 119.657 120.200 0.140 0.000 2.153 290 E HA -0.288 4.061 4.350 -0.002 0.000 0.194 290 E C 2.011 178.645 176.600 0.058 0.000 0.988 290 E CA 1.290 57.760 56.400 0.117 0.000 0.811 290 E CB -0.089 29.675 29.700 0.107 0.000 0.746 290 E HN 0.650 nan 8.360 nan 0.000 0.466 291 E N 0.874 121.089 120.200 0.025 0.000 2.106 291 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 291 E C 2.045 178.607 176.600 -0.063 0.000 0.984 291 E CA 0.739 57.130 56.400 -0.015 0.000 0.806 291 E CB 0.033 29.721 29.700 -0.021 0.000 0.750 291 E HN 0.223 nan 8.360 nan 0.000 0.458 292 I N 0.318 120.831 120.570 -0.096 0.000 2.202 292 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 292 I C 2.538 178.517 176.117 -0.229 0.000 1.091 292 I CA 1.002 62.162 61.300 -0.233 0.000 1.368 292 I CB -0.165 37.610 38.000 -0.375 0.000 1.058 292 I HN 0.243 nan 8.210 nan 0.000 0.410 293 M N 0.194 119.748 119.600 -0.076 0.000 2.117 293 M HA -0.212 4.267 4.480 -0.002 0.000 0.262 293 M C 2.010 178.315 176.300 0.009 0.000 1.065 293 M CA 1.678 57.021 55.300 0.071 0.000 1.114 293 M CB -0.525 32.228 32.600 0.255 0.000 1.361 293 M HN 0.248 nan 8.290 nan 0.000 0.408 294 N N 0.308 119.005 118.700 -0.004 0.000 2.120 294 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 294 N C 1.652 177.116 175.510 -0.077 0.000 1.024 294 N CA 1.336 54.374 53.050 -0.019 0.000 0.852 294 N CB -0.391 38.092 38.487 -0.007 0.000 1.003 294 N HN 0.507 nan 8.380 nan 0.000 0.424 295 Q N 0.499 120.232 119.800 -0.112 0.000 2.124 295 Q HA -0.045 4.293 4.340 -0.002 0.000 0.202 295 Q C 1.363 177.246 176.000 -0.195 0.000 0.977 295 Q CA 1.161 56.882 55.803 -0.138 0.000 0.850 295 Q CB -0.032 28.618 28.738 -0.147 0.000 0.901 295 Q HN 0.339 nan 8.270 nan 0.000 0.429 296 K N -0.862 119.360 120.400 -0.297 0.000 2.426 296 K HA 0.080 4.399 4.320 -0.002 0.000 0.193 296 K C 0.714 176.988 176.600 -0.543 0.000 1.028 296 K CA 0.468 56.461 56.287 -0.490 0.000 1.047 296 K CB 0.603 32.640 32.500 -0.772 0.000 0.821 296 K HN 0.326 nan 8.250 nan 0.000 0.513 297 G N 1.146 109.770 108.800 -0.293 0.000 2.160 297 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.244 297 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.244 297 G C -0.634 174.260 174.900 -0.010 0.000 1.022 297 G CA -0.207 44.808 45.100 -0.141 0.000 0.741 297 G HN 0.144 nan 8.290 nan 0.000 0.508 298 Y N -0.154 120.202 120.300 0.092 0.000 2.323 298 Y HA 0.542 5.091 4.550 -0.002 0.000 0.331 298 Y C 1.426 177.418 175.900 0.153 0.000 1.092 298 Y CA -0.974 57.229 58.100 0.171 0.000 1.150 298 Y CB 1.443 40.079 38.460 0.293 0.000 1.200 298 Y HN 0.241 nan 8.280 nan 0.000 0.472 299 Q N 1.145 121.131 119.800 0.312 0.000 2.280 299 Q HA 0.182 4.521 4.340 -0.002 0.000 0.228 299 Q C -0.182 175.920 176.000 0.171 0.000 0.857 299 Q CA 0.136 56.058 55.803 0.198 0.000 0.939 299 Q CB 0.850 29.671 28.738 0.137 0.000 1.114 299 Q HN 0.671 nan 8.270 nan 0.000 0.514 300 S N -1.747 114.059 115.700 0.177 0.000 2.570 300 S HA 0.374 4.843 4.470 -0.002 0.000 0.270 300 S C 0.399 175.006 174.600 0.013 0.000 1.149 300 S CA -0.736 57.519 58.200 0.091 0.000 0.837 300 S CB 0.635 63.856 63.200 0.034 0.000 1.124 300 S HN 0.134 nan 8.310 nan 0.000 0.465 301 I N 1.441 121.947 120.570 -0.106 0.000 2.454 301 I HA -0.106 4.062 4.170 -0.002 0.000 0.254 301 I C 2.758 178.502 176.117 -0.621 0.000 1.156 301 I CA 1.455 62.479 61.300 -0.460 0.000 1.433 301 I CB -0.632 37.177 38.000 -0.319 0.000 1.082 301 I HN 0.867 nan 8.210 nan 0.000 0.432 302 A N 0.480 123.114 122.820 -0.309 0.000 2.019 302 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 302 A C 1.810 179.265 177.584 -0.215 0.000 1.164 302 A CA 1.770 53.672 52.037 -0.224 0.000 0.644 302 A CB -0.475 18.456 19.000 -0.115 0.000 0.805 302 A HN 0.337 nan 8.150 nan 0.000 0.449 303 D N -0.780 119.488 120.400 -0.221 0.000 2.218 303 D HA -0.117 4.522 4.640 -0.002 0.000 0.204 303 D C 1.180 177.335 176.300 -0.243 0.000 0.976 303 D CA 1.791 55.697 54.000 -0.158 0.000 0.853 303 D CB -0.214 40.543 40.800 -0.071 0.000 0.939 303 D HN 0.779 nan 8.370 nan 0.000 0.481 304 F N -2.456 117.259 119.950 -0.391 0.000 2.871 304 F HA 0.230 4.756 4.527 -0.002 0.000 0.344 304 F C 0.501 176.161 175.800 -0.233 0.000 1.078 304 F CA -0.768 57.016 58.000 -0.360 0.000 1.149 304 F CB -0.751 37.924 39.000 -0.541 0.000 1.087 304 F HN -0.170 nan 8.300 nan 0.000 0.557 305 H N 2.441 121.075 119.070 -0.725 0.000 3.167 305 H HA 0.212 4.766 4.556 -0.002 0.000 0.306 305 H C 1.459 176.609 175.328 -0.297 0.000 0.965 305 H CA 1.729 57.468 56.048 -0.515 0.000 1.408 305 H CB 0.660 30.154 29.762 -0.447 0.000 1.406 305 H HN 0.739 nan 8.280 nan 0.000 0.576 306 G N 4.863 113.106 108.800 -0.929 0.000 2.196 306 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.268 306 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.268 306 G C 0.880 175.603 174.900 -0.294 0.000 0.975 306 G CA 0.689 45.290 45.100 -0.831 0.000 0.648 306 G HN 0.688 nan 8.290 nan 0.000 0.538 307 K N -0.237 120.051 120.400 -0.187 0.000 2.745 307 K HA 0.318 4.637 4.320 -0.002 0.000 0.223 307 K C 0.791 177.367 176.600 -0.041 0.000 1.057 307 K CA -0.538 55.715 56.287 -0.057 0.000 1.217 307 K CB 0.166 32.665 32.500 -0.002 0.000 0.993 307 K HN 0.363 nan 8.250 nan 0.000 0.478 308 L N 1.854 123.027 121.223 -0.084 0.000 2.513 308 L HA -0.003 4.336 4.340 -0.002 0.000 0.272 308 L C -0.375 176.484 176.870 -0.018 0.000 1.187 308 L CA 0.590 55.394 54.840 -0.061 0.000 0.895 308 L CB 0.205 42.210 42.059 -0.090 0.000 1.147 308 L HN -0.035 nan 8.230 nan 0.000 0.483 309 K N 3.138 123.539 120.400 0.002 0.000 2.143 309 K HA 0.440 4.759 4.320 -0.002 0.000 0.272 309 K C -0.052 176.552 176.600 0.006 0.000 1.001 309 K CA -0.410 55.884 56.287 0.012 0.000 0.915 309 K CB 1.155 33.671 32.500 0.027 0.000 1.047 309 K HN 0.702 nan 8.250 nan 0.000 0.458 310 S N 1.620 117.323 115.700 0.006 0.000 2.693 310 S HA 0.423 4.892 4.470 -0.002 0.000 0.276 310 S C 0.153 174.758 174.600 0.008 0.000 1.192 310 S CA -0.823 57.379 58.200 0.003 0.000 0.994 310 S CB 0.591 63.791 63.200 0.001 0.000 1.012 310 S HN 0.330 nan 8.310 nan 0.000 0.550 311 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 54.845 54.840 0.009 0.000 0.813 311 L CB 0.000 42.064 42.059 0.008 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502