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 1jqv_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 KPEDGFGGIG 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 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.371 55.300 0.119 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 L N 1.599 122.896 121.223 0.123 0.000 2.628 2 L HA 0.212 4.548 4.340 -0.008 0.000 0.229 2 L C 0.082 176.997 176.870 0.075 0.000 1.137 2 L CA -0.222 54.685 54.840 0.111 0.000 0.909 2 L CB -1.022 41.123 42.059 0.143 0.000 1.137 2 L HN 0.414 nan 8.230 nan 0.000 0.470 3 N N 0.307 119.052 118.700 0.075 0.000 2.294 3 N HA -0.018 4.717 4.740 -0.008 0.000 0.263 3 N C -0.367 175.178 175.510 0.057 0.000 1.281 3 N CA 0.420 53.512 53.050 0.070 0.000 0.846 3 N CB 0.249 38.769 38.487 0.055 0.000 1.061 3 N HN -0.085 nan 8.380 nan 0.000 0.478 4 T N 1.411 116.024 114.554 0.098 0.000 2.900 4 T HA 0.421 4.766 4.350 -0.008 0.000 0.295 4 T C -0.629 174.194 174.700 0.206 0.000 1.044 4 T CA -0.685 61.479 62.100 0.106 0.000 0.995 4 T CB 1.647 70.557 68.868 0.069 0.000 1.072 4 T HN 0.514 nan 8.240 nan 0.000 0.473 5 T N 3.058 117.712 114.554 0.167 0.000 2.786 5 T HA 0.660 5.005 4.350 -0.008 0.000 0.283 5 T C -1.415 173.473 174.700 0.313 0.000 0.992 5 T CA -0.415 61.799 62.100 0.191 0.000 0.954 5 T CB 0.198 69.107 68.868 0.069 0.000 0.934 5 T HN 0.457 nan 8.240 nan 0.000 0.440 6 F N 2.440 122.551 119.950 0.267 0.000 2.574 6 F HA 0.546 5.068 4.527 -0.009 0.000 0.313 6 F C 0.221 176.189 175.800 0.279 0.000 1.130 6 F CA -0.526 57.622 58.000 0.247 0.000 0.936 6 F CB 1.229 40.353 39.000 0.207 0.000 1.219 6 F HN 0.783 nan 8.300 nan 0.000 0.445 7 A N 4.426 126.925 122.820 -0.534 0.000 2.783 7 A HA -0.283 4.032 4.320 -0.008 0.000 0.292 7 A C 0.950 178.467 177.584 -0.111 0.000 1.495 7 A CA 1.249 53.076 52.037 -0.351 0.000 0.787 7 A CB -2.277 16.535 19.000 -0.314 0.000 1.017 7 A HN 1.320 nan 8.150 nan 0.000 0.516 8 N N -3.740 114.918 118.700 -0.069 0.000 2.753 8 N HA -0.216 4.519 4.740 -0.008 0.000 0.251 8 N C 0.123 175.597 175.510 -0.060 0.000 1.097 8 N CA 1.725 54.744 53.050 -0.052 0.000 0.786 8 N CB -1.452 36.994 38.487 -0.067 0.000 1.137 8 N HN 2.060 nan 8.380 nan 0.000 0.566 9 A N 0.132 122.930 122.820 -0.037 0.000 2.386 9 A HA 0.700 5.015 4.320 -0.008 0.000 0.308 9 A C -0.088 177.327 177.584 -0.281 0.000 1.128 9 A CA -0.586 51.332 52.037 -0.199 0.000 0.789 9 A CB 1.619 20.443 19.000 -0.293 0.000 1.325 9 A HN 0.110 nan 8.150 nan 0.000 0.437 10 K N 0.381 120.517 120.400 -0.439 0.000 2.182 10 K HA 0.620 4.935 4.320 -0.008 0.000 0.262 10 K C -1.795 174.459 176.600 -0.577 0.000 0.957 10 K CA 0.034 56.130 56.287 -0.318 0.000 0.842 10 K CB 1.337 33.743 32.500 -0.157 0.000 1.099 10 K HN 0.515 nan 8.250 nan 0.000 0.438 11 F N -0.049 119.934 119.950 0.056 0.000 2.551 11 F HA 0.305 4.828 4.527 -0.007 0.000 0.316 11 F C 1.022 176.843 175.800 0.035 0.000 1.089 11 F CA -0.841 57.191 58.000 0.053 0.000 0.915 11 F CB 1.744 40.776 39.000 0.054 0.000 1.186 11 F HN 0.619 nan 8.300 nan 0.000 0.456 12 A N 2.274 125.219 122.820 0.208 0.000 1.972 12 A HA -0.043 4.272 4.320 -0.008 0.000 0.219 12 A C 0.355 178.023 177.584 0.140 0.000 1.169 12 A CA 2.002 54.122 52.037 0.138 0.000 0.635 12 A CB -0.893 18.178 19.000 0.118 0.000 0.810 12 A HN 0.888 nan 8.150 nan 0.000 0.446 13 N N -3.807 114.984 118.700 0.152 0.000 2.823 13 N HA 0.367 5.102 4.740 -0.008 0.000 0.251 13 N C -2.722 172.768 175.510 -0.033 0.000 1.392 13 N CA -1.150 51.955 53.050 0.092 0.000 0.864 13 N CB 0.999 39.602 38.487 0.194 0.000 1.481 13 N HN -0.182 nan 8.380 nan 0.000 0.508 14 P HA 0.080 nan 4.420 nan 0.000 0.236 14 P C -0.549 176.452 177.300 -0.498 0.000 1.177 14 P CA 0.457 63.291 63.100 -0.442 0.000 0.773 14 P CB 0.004 31.394 31.700 -0.517 0.000 0.878 15 F N 1.138 121.039 119.950 -0.081 0.000 2.484 15 F HA 0.285 4.807 4.527 -0.008 0.000 0.360 15 F C 1.306 177.017 175.800 -0.148 0.000 1.101 15 F CA 0.494 58.478 58.000 -0.026 0.000 1.251 15 F CB 0.028 39.142 39.000 0.189 0.000 1.132 15 F HN -0.187 nan 8.300 nan 0.000 0.570 16 M N 2.474 122.146 119.600 0.119 0.000 2.683 16 M HA 0.300 4.775 4.480 -0.008 0.000 0.274 16 M C -0.799 175.618 176.300 0.195 0.000 1.272 16 M CA -1.173 54.092 55.300 -0.058 0.000 0.833 16 M CB 2.214 34.632 32.600 -0.304 0.000 1.708 16 M HN 0.552 nan 8.290 nan 0.000 0.463 17 N N 0.962 119.761 118.700 0.165 0.000 2.445 17 N HA 0.599 5.334 4.740 -0.008 0.000 0.264 17 N C -1.112 174.450 175.510 0.086 0.000 1.227 17 N CA -0.467 52.732 53.050 0.249 0.000 0.963 17 N CB 1.038 39.664 38.487 0.230 0.000 1.188 17 N HN 0.712 nan 8.380 nan 0.000 0.491 18 A N 0.341 123.209 122.820 0.080 0.000 2.304 18 A HA 0.339 4.654 4.320 -0.008 0.000 0.301 18 A C 0.428 178.039 177.584 0.046 0.000 1.132 18 A CA -0.678 51.381 52.037 0.037 0.000 0.819 18 A CB 0.309 19.336 19.000 0.045 0.000 1.094 18 A HN 0.751 nan 8.150 nan 0.000 0.492 19 S N 0.552 116.269 115.700 0.029 0.000 2.558 19 S HA 0.398 4.863 4.470 -0.008 0.000 0.288 19 S C 1.498 176.114 174.600 0.027 0.000 1.318 19 S CA 1.376 59.588 58.200 0.021 0.000 1.056 19 S CB 0.009 63.219 63.200 0.018 0.000 0.853 19 S HN 2.433 nan 8.310 nan 0.000 0.505 20 G N 2.593 111.400 108.800 0.011 0.000 2.258 20 G HA2 -0.214 3.742 3.960 -0.008 0.000 0.233 20 G HA3 -0.214 3.742 3.960 -0.008 0.000 0.233 20 G C -0.052 174.873 174.900 0.042 0.000 1.006 20 G CA 0.048 45.162 45.100 0.023 0.000 0.620 20 G HN 1.128 nan 8.290 nan 0.000 0.511 21 V N 0.295 120.248 119.914 0.065 0.000 2.384 21 V HA 0.637 4.752 4.120 -0.008 0.000 0.287 21 V C 0.807 176.970 176.094 0.115 0.000 1.020 21 V CA 0.343 62.693 62.300 0.083 0.000 0.850 21 V CB 1.147 33.042 31.823 0.120 0.000 0.987 21 V HN 0.644 nan 8.190 nan 0.000 0.436 22 H N 2.834 121.862 119.070 -0.071 0.000 2.713 22 H HA -0.224 4.327 4.556 -0.008 0.000 0.311 22 H C 0.687 176.002 175.328 -0.021 0.000 1.175 22 H CA 1.010 57.019 56.048 -0.064 0.000 1.143 22 H CB -0.666 29.072 29.762 -0.040 0.000 1.434 22 H HN 1.004 nan 8.280 nan 0.000 0.418 23 C N -2.364 116.949 119.300 0.021 0.000 3.680 23 C HA 0.359 4.814 4.460 -0.008 0.000 0.301 23 C C 1.751 176.763 174.990 0.036 0.000 2.566 23 C CA -0.174 58.871 59.018 0.046 0.000 1.614 23 C CB -1.116 26.667 27.740 0.070 0.000 3.388 23 C HN 0.552 nan 8.230 nan 0.000 0.384 24 M N 3.525 123.129 119.600 0.006 0.000 2.160 24 M HA 0.146 4.622 4.480 -0.008 0.000 0.264 24 M C 1.148 177.531 176.300 0.139 0.000 1.073 24 M CA 2.517 57.855 55.300 0.064 0.000 1.142 24 M CB -0.148 32.437 32.600 -0.024 0.000 1.358 24 M HN 0.641 nan 8.290 nan 0.000 0.422 25 T N -2.668 111.908 114.554 0.036 0.000 2.949 25 T HA 0.434 4.779 4.350 -0.008 0.000 0.287 25 T C 1.185 175.878 174.700 -0.012 0.000 1.034 25 T CA -0.741 61.390 62.100 0.052 0.000 1.018 25 T CB 0.671 69.528 68.868 -0.018 0.000 1.135 25 T HN 0.253 nan 8.240 nan 0.000 0.532 26 I N 0.306 120.859 120.570 -0.028 0.000 2.264 26 I HA -0.127 4.038 4.170 -0.008 0.000 0.248 26 I C 2.823 178.861 176.117 -0.131 0.000 1.111 26 I CA 1.651 62.787 61.300 -0.272 0.000 1.382 26 I CB -0.303 37.602 38.000 -0.158 0.000 1.060 26 I HN 0.881 nan 8.210 nan 0.000 0.418 27 E N 1.004 121.174 120.200 -0.050 0.000 2.077 27 E HA -0.256 4.090 4.350 -0.008 0.000 0.193 27 E C 1.680 178.255 176.600 -0.042 0.000 0.989 27 E CA 1.517 57.897 56.400 -0.032 0.000 0.800 27 E CB 0.107 29.789 29.700 -0.029 0.000 0.746 27 E HN 0.405 nan 8.360 nan 0.000 0.452 28 D N 0.547 120.901 120.400 -0.077 0.000 2.097 28 D HA -0.176 4.459 4.640 -0.008 0.000 0.195 28 D C 2.170 178.480 176.300 0.017 0.000 0.989 28 D CA 0.977 54.930 54.000 -0.078 0.000 0.827 28 D CB -0.280 40.426 40.800 -0.157 0.000 0.966 28 D HN 0.273 nan 8.370 nan 0.000 0.456 29 L N 1.025 122.213 121.223 -0.059 0.000 2.079 29 L HA -0.162 4.173 4.340 -0.008 0.000 0.210 29 L C 2.403 179.166 176.870 -0.178 0.000 1.081 29 L CA 0.997 55.778 54.840 -0.098 0.000 0.752 29 L CB -0.333 41.641 42.059 -0.141 0.000 0.896 29 L HN -0.062 nan 8.230 nan 0.000 0.433 30 E N 0.302 120.466 120.200 -0.059 0.000 2.150 30 E HA -0.192 4.153 4.350 -0.008 0.000 0.193 30 E C 2.040 178.597 176.600 -0.072 0.000 0.985 30 E CA 1.007 57.394 56.400 -0.023 0.000 0.814 30 E CB -0.089 29.634 29.700 0.038 0.000 0.752 30 E HN 0.587 nan 8.360 nan 0.000 0.466 31 E N 0.484 120.662 120.200 -0.036 0.000 2.150 31 E HA -0.083 4.262 4.350 -0.008 0.000 0.193 31 E C 2.277 178.814 176.600 -0.104 0.000 0.985 31 E CA 0.462 56.854 56.400 -0.013 0.000 0.814 31 E CB -0.044 29.728 29.700 0.121 0.000 0.752 31 E HN 0.215 nan 8.360 nan 0.000 0.466 32 L N 0.928 122.035 121.223 -0.192 0.000 2.109 32 L HA -0.143 4.192 4.340 -0.008 0.000 0.207 32 L C 2.628 179.220 176.870 -0.463 0.000 1.086 32 L CA 1.045 55.685 54.840 -0.333 0.000 0.760 32 L CB -0.301 41.520 42.059 -0.396 0.000 0.910 32 L HN 0.049 nan 8.230 nan 0.000 0.437 33 K N 0.640 120.695 120.400 -0.575 0.000 2.097 33 K HA -0.156 4.160 4.320 -0.008 0.000 0.206 33 K C 2.034 178.560 176.600 -0.123 0.000 1.049 33 K CA 1.313 57.397 56.287 -0.339 0.000 0.933 33 K CB -0.030 32.370 32.500 -0.166 0.000 0.717 33 K HN 0.251 nan 8.250 nan 0.000 0.442 34 A N 0.876 123.632 122.820 -0.105 0.000 2.066 34 A HA -0.019 4.296 4.320 -0.008 0.000 0.218 34 A C 1.296 178.855 177.584 -0.043 0.000 1.157 34 A CA 0.918 52.927 52.037 -0.047 0.000 0.670 34 A CB -0.444 18.539 19.000 -0.028 0.000 0.804 34 A HN 0.528 nan 8.150 nan 0.000 0.453 35 S N -1.134 114.521 115.700 -0.075 0.000 2.625 35 S HA 0.173 4.639 4.470 -0.008 0.000 0.262 35 S C 0.673 175.243 174.600 -0.049 0.000 1.223 35 S CA -0.225 57.951 58.200 -0.039 0.000 0.993 35 S CB 0.231 63.424 63.200 -0.011 0.000 1.051 35 S HN 0.299 nan 8.310 nan 0.000 0.562 36 Q N 0.016 119.815 119.800 -0.002 0.000 2.403 36 Q HA 0.336 4.672 4.340 -0.008 0.000 0.203 36 Q C 0.703 176.659 176.000 -0.074 0.000 0.932 36 Q CA 0.332 56.142 55.803 0.012 0.000 0.945 36 Q CB -0.655 28.135 28.738 0.086 0.000 1.045 36 Q HN 0.790 nan 8.270 nan 0.000 0.511 37 A N 0.366 122.942 122.820 -0.408 0.000 2.567 37 A HA 0.239 4.554 4.320 -0.008 0.000 0.240 37 A C 1.504 178.978 177.584 -0.184 0.000 1.053 37 A CA 0.735 52.364 52.037 -0.679 0.000 0.755 37 A CB 0.145 18.372 19.000 -1.290 0.000 0.978 37 A HN 0.362 nan 8.150 nan 0.000 0.507 38 G N 1.304 110.074 108.800 -0.049 0.000 2.471 38 G HA2 0.375 4.330 3.960 -0.008 0.000 0.219 38 G HA3 0.375 4.330 3.960 -0.008 0.000 0.219 38 G C 0.594 175.580 174.900 0.143 0.000 1.125 38 G CA 1.440 46.587 45.100 0.079 0.000 0.775 38 G HN 1.891 nan 8.290 nan 0.000 0.548 39 A N -1.659 121.168 122.820 0.011 0.000 2.566 39 A HA 0.683 4.999 4.320 -0.008 0.000 0.290 39 A C -1.509 176.110 177.584 0.059 0.000 1.071 39 A CA -0.706 51.392 52.037 0.102 0.000 0.658 39 A CB 0.644 19.622 19.000 -0.037 0.000 1.285 39 A HN 0.869 nan 8.150 nan 0.000 0.427 40 Y N -1.498 118.788 120.300 -0.023 0.000 2.588 40 Y HA 0.863 5.409 4.550 -0.008 0.000 0.343 40 Y C -1.000 174.934 175.900 0.057 0.000 1.065 40 Y CA -1.521 56.550 58.100 -0.048 0.000 1.038 40 Y CB 1.200 39.658 38.460 -0.003 0.000 1.297 40 Y HN 0.875 nan 8.280 nan 0.000 0.467 41 I N 2.209 122.847 120.570 0.112 0.000 2.689 41 I HA 0.568 4.734 4.170 -0.008 0.000 0.299 41 I C -0.204 175.972 176.117 0.097 0.000 1.059 41 I CA -0.747 60.614 61.300 0.102 0.000 1.055 41 I CB 2.402 40.421 38.000 0.032 0.000 1.243 41 I HN 1.032 nan 8.210 nan 0.000 0.425 42 T N 2.346 116.897 114.554 -0.005 0.000 2.816 42 T HA 0.296 4.642 4.350 -0.008 0.000 0.282 42 T C -0.045 174.492 174.700 -0.272 0.000 0.993 42 T CA -0.628 61.365 62.100 -0.179 0.000 0.994 42 T CB 1.015 69.592 68.868 -0.484 0.000 1.025 42 T HN 0.550 nan 8.240 nan 0.000 0.529 43 K N 1.223 121.391 120.400 -0.386 0.000 2.382 43 K HA 0.199 4.514 4.320 -0.008 0.000 0.275 43 K C -0.048 176.307 176.600 -0.407 0.000 1.009 43 K CA 0.090 56.193 56.287 -0.307 0.000 0.970 43 K CB -0.056 32.309 32.500 -0.225 0.000 0.934 43 K HN 0.609 nan 8.250 nan 0.000 0.479 44 S N 2.721 118.308 115.700 -0.189 0.000 2.546 44 S HA 0.043 4.509 4.470 -0.008 0.000 0.290 44 S C -0.285 174.241 174.600 -0.122 0.000 1.262 44 S CA -0.035 58.095 58.200 -0.118 0.000 1.083 44 S CB -0.317 62.866 63.200 -0.029 0.000 0.859 44 S HN 0.709 nan 8.310 nan 0.000 0.495 45 S N 2.695 118.352 115.700 -0.073 0.000 2.681 45 S HA 0.816 5.282 4.470 -0.008 0.000 0.299 45 S C 0.007 174.716 174.600 0.183 0.000 1.113 45 S CA -0.833 57.417 58.200 0.082 0.000 1.013 45 S CB 1.531 64.860 63.200 0.217 0.000 1.076 45 S HN 0.698 nan 8.310 nan 0.000 0.534 46 T N -0.915 113.758 114.554 0.199 0.000 2.910 46 T HA 0.520 4.865 4.350 -0.008 0.000 0.287 46 T C 1.135 175.952 174.700 0.195 0.000 1.050 46 T CA -1.071 61.118 62.100 0.149 0.000 1.011 46 T CB 0.609 69.531 68.868 0.091 0.000 1.195 46 T HN 0.464 nan 8.240 nan 0.000 0.540 47 L N -0.116 121.175 121.223 0.113 0.000 2.042 47 L HA 0.014 4.349 4.340 -0.008 0.000 0.210 47 L C 1.186 178.138 176.870 0.136 0.000 1.076 47 L CA 1.551 56.456 54.840 0.108 0.000 0.749 47 L CB -0.236 41.836 42.059 0.022 0.000 0.893 47 L HN 0.734 nan 8.230 nan 0.000 0.432 48 E N -0.205 120.053 120.200 0.097 0.000 2.222 48 E HA 0.188 4.534 4.350 -0.008 0.000 0.267 48 E C -0.463 176.185 176.600 0.079 0.000 0.963 48 E CA -0.755 55.693 56.400 0.080 0.000 0.837 48 E CB 1.539 31.267 29.700 0.047 0.000 1.183 48 E HN -0.025 nan 8.360 nan 0.000 0.403 49 K N 2.028 122.459 120.400 0.053 0.000 2.436 49 K HA 0.041 4.357 4.320 -0.008 0.000 0.275 49 K C -0.535 176.078 176.600 0.022 0.000 0.999 49 K CA 0.426 56.727 56.287 0.024 0.000 0.980 49 K CB 0.532 33.020 32.500 -0.019 0.000 0.919 49 K HN 0.405 nan 8.250 nan 0.000 0.484 50 R N 3.077 123.589 120.500 0.021 0.000 2.561 50 R HA 0.064 4.400 4.340 -0.008 0.000 0.297 50 R C 0.276 176.579 176.300 0.004 0.000 0.969 50 R CA -0.565 55.546 56.100 0.018 0.000 0.879 50 R CB 1.594 31.912 30.300 0.031 0.000 1.178 50 R HN 0.793 nan 8.270 nan 0.000 0.445 51 E N 1.717 121.918 120.200 0.001 0.000 2.158 51 E HA -0.001 4.344 4.350 -0.008 0.000 0.191 51 E C 0.573 177.177 176.600 0.005 0.000 0.982 51 E CA 0.947 57.345 56.400 -0.003 0.000 0.823 51 E CB 0.229 29.927 29.700 -0.003 0.000 0.766 51 E HN 0.869 nan 8.360 nan 0.000 0.468 52 G N 0.477 109.284 108.800 0.013 0.000 2.660 52 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.247 52 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.247 52 G C -0.595 174.317 174.900 0.021 0.000 1.328 52 G CA -0.281 44.831 45.100 0.019 0.000 0.884 52 G HN 0.231 nan 8.290 nan 0.000 0.531 53 N N 1.025 119.742 118.700 0.028 0.000 2.381 53 N HA 0.525 5.260 4.740 -0.008 0.000 0.254 53 N C -2.207 173.320 175.510 0.029 0.000 1.264 53 N CA -0.655 52.412 53.050 0.029 0.000 0.942 53 N CB 0.096 38.605 38.487 0.036 0.000 1.190 53 N HN 0.363 nan 8.380 nan 0.000 0.495 54 P HA 0.196 nan 4.420 nan 0.000 0.274 54 P C -0.229 177.092 177.300 0.034 0.000 1.231 54 P CA -0.084 63.032 63.100 0.027 0.000 0.790 54 P CB 0.700 32.414 31.700 0.024 0.000 0.951 55 L N 3.360 124.603 121.223 0.033 0.000 2.421 55 L HA 0.441 4.776 4.340 -0.008 0.000 0.263 55 L C -1.779 175.114 176.870 0.037 0.000 1.122 55 L CA -2.000 52.864 54.840 0.041 0.000 0.804 55 L CB 0.408 42.491 42.059 0.039 0.000 1.150 55 L HN 0.260 nan 8.230 nan 0.000 0.457 56 P HA 0.198 nan 4.420 nan 0.000 0.279 56 P C -0.725 176.608 177.300 0.055 0.000 1.239 56 P CA -0.454 62.677 63.100 0.052 0.000 0.789 56 P CB 0.969 32.696 31.700 0.044 0.000 0.933 57 R N 1.458 122.006 120.500 0.080 0.000 2.531 57 R HA 0.237 4.572 4.340 -0.008 0.000 0.316 57 R C -0.639 175.731 176.300 0.117 0.000 0.955 57 R CA -0.362 55.788 56.100 0.083 0.000 1.120 57 R CB 0.292 30.642 30.300 0.083 0.000 1.361 57 R HN 0.415 nan 8.270 nan 0.000 0.534 58 Y N 0.589 120.884 120.300 -0.009 0.000 2.433 58 Y HA 0.548 5.093 4.550 -0.008 0.000 0.337 58 Y C -1.737 174.121 175.900 -0.069 0.000 1.026 58 Y CA -1.035 57.035 58.100 -0.050 0.000 1.037 58 Y CB 2.252 40.677 38.460 -0.058 0.000 1.245 58 Y HN -0.166 nan 8.280 nan 0.000 0.443 59 V N 5.548 124.948 119.914 -0.856 0.000 2.686 59 V HA 0.279 4.395 4.120 -0.008 0.000 0.306 59 V C -1.018 174.626 176.094 -0.749 0.000 1.065 59 V CA -1.060 60.906 62.300 -0.558 0.000 0.894 59 V CB 1.921 33.552 31.823 -0.321 0.000 1.004 59 V HN 0.746 nan 8.190 nan 0.000 0.424 60 D N 4.186 124.361 120.400 -0.376 0.000 2.350 60 D HA 0.511 5.146 4.640 -0.008 0.000 0.249 60 D C -0.419 175.706 176.300 -0.291 0.000 1.119 60 D CA 0.297 54.151 54.000 -0.243 0.000 0.886 60 D CB 1.661 42.446 40.800 -0.025 0.000 1.195 60 D HN 0.294 nan 8.370 nan 0.000 0.437 61 L N 1.232 122.285 121.223 -0.284 0.000 2.323 61 L HA 0.251 4.586 4.340 -0.008 0.000 0.265 61 L C 1.758 178.511 176.870 -0.196 0.000 1.012 61 L CA -0.781 53.858 54.840 -0.335 0.000 0.820 61 L CB 2.063 43.897 42.059 -0.376 0.000 1.334 61 L HN 0.392 nan 8.230 nan 0.000 0.427 62 E N 1.394 121.498 120.200 -0.160 0.000 2.130 62 E HA -0.172 4.173 4.350 -0.008 0.000 0.196 62 E C 1.056 177.544 176.600 -0.187 0.000 0.998 62 E CA 1.535 57.864 56.400 -0.118 0.000 0.806 62 E CB 0.129 29.794 29.700 -0.059 0.000 0.738 62 E HN 0.565 nan 8.360 nan 0.000 0.459 63 L N -0.529 120.495 121.223 -0.332 0.000 2.818 63 L HA 0.388 4.724 4.340 -0.008 0.000 0.243 63 L C 0.819 177.350 176.870 -0.566 0.000 1.185 63 L CA 0.040 54.525 54.840 -0.593 0.000 0.988 63 L CB 0.852 42.260 42.059 -1.084 0.000 1.292 63 L HN 0.315 nan 8.230 nan 0.000 0.519 64 G N -0.152 108.515 108.800 -0.223 0.000 2.451 64 G HA2 0.115 4.071 3.960 -0.008 0.000 0.083 64 G HA3 0.115 4.071 3.960 -0.008 0.000 0.083 64 G C -1.006 173.877 174.900 -0.028 0.000 1.107 64 G CA 0.229 45.314 45.100 -0.025 0.000 1.117 64 G HN 0.204 nan 8.290 nan 0.000 0.454 65 S N -1.191 114.513 115.700 0.005 0.000 2.587 65 S HA 0.760 5.225 4.470 -0.008 0.000 0.269 65 S C -1.370 173.107 174.600 -0.205 0.000 1.154 65 S CA -0.103 57.967 58.200 -0.218 0.000 0.824 65 S CB 1.914 64.963 63.200 -0.252 0.000 1.118 65 S HN 1.850 nan 8.310 nan 0.000 0.462 66 I N 1.747 122.095 120.570 -0.370 0.000 2.619 66 I HA 0.741 4.906 4.170 -0.008 0.000 0.292 66 I C -1.920 174.041 176.117 -0.259 0.000 1.100 66 I CA -0.542 60.619 61.300 -0.232 0.000 1.043 66 I CB 1.901 39.791 38.000 -0.183 0.000 1.239 66 I HN 1.120 nan 8.210 nan 0.000 0.420 67 N N 3.304 121.951 118.700 -0.088 0.000 2.591 67 N HA 0.490 5.226 4.740 -0.008 0.000 0.263 67 N C -1.688 173.850 175.510 0.046 0.000 1.308 67 N CA -0.650 52.403 53.050 0.005 0.000 0.837 67 N CB 2.222 40.794 38.487 0.141 0.000 1.548 67 N HN 0.277 nan 8.380 nan 0.000 0.493 68 S N 1.077 116.817 115.700 0.067 0.000 2.606 68 S HA 0.207 4.672 4.470 -0.008 0.000 0.156 68 S C 0.332 174.973 174.600 0.068 0.000 1.308 68 S CA -0.582 57.657 58.200 0.065 0.000 1.228 68 S CB -0.305 62.934 63.200 0.064 0.000 1.568 68 S HN 0.580 nan 8.310 nan 0.000 0.397 69 M N 1.215 120.862 119.600 0.078 0.000 2.149 69 M HA 0.126 4.602 4.480 -0.008 0.000 0.261 69 M C 1.881 178.211 176.300 0.050 0.000 1.064 69 M CA 1.805 57.149 55.300 0.072 0.000 1.102 69 M CB -1.714 30.930 32.600 0.074 0.000 1.369 69 M HN 0.984 nan 8.290 nan 0.000 0.408 70 G N 0.613 109.439 108.800 0.043 0.000 2.149 70 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.235 70 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.235 70 G C 0.322 175.239 174.900 0.028 0.000 1.018 70 G CA 0.126 45.245 45.100 0.033 0.000 0.728 70 G HN 0.511 nan 8.290 nan 0.000 0.508 71 L N -1.618 119.623 121.223 0.029 0.000 3.677 71 L HA -0.125 4.210 4.340 -0.008 0.000 0.464 71 L C -1.373 175.514 176.870 0.028 0.000 1.278 71 L CA 0.592 55.448 54.840 0.026 0.000 0.806 71 L CB -1.116 40.957 42.059 0.024 0.000 1.610 71 L HN 0.419 nan 8.230 nan 0.000 0.867 72 P HA 0.228 nan 4.420 nan 0.000 0.276 72 P C -0.704 176.615 177.300 0.033 0.000 1.230 72 P CA 0.123 63.237 63.100 0.023 0.000 0.776 72 P CB 1.356 33.065 31.700 0.015 0.000 0.888 73 N N 1.058 119.787 118.700 0.048 0.000 3.127 73 N HA 0.192 4.928 4.740 -0.008 0.000 0.239 73 N C -0.264 175.288 175.510 0.070 0.000 1.407 73 N CA -0.925 52.196 53.050 0.118 0.000 0.891 73 N CB 0.235 38.823 38.487 0.169 0.000 1.447 73 N HN 0.054 nan 8.380 nan 0.000 0.507 74 L N 0.201 121.439 121.223 0.025 0.000 2.612 74 L HA 0.442 4.777 4.340 -0.008 0.000 0.230 74 L C 0.759 177.538 176.870 -0.151 0.000 1.140 74 L CA 0.446 55.098 54.840 -0.312 0.000 0.896 74 L CB -1.102 40.321 42.059 -1.061 0.000 1.065 74 L HN 0.990 nan 8.230 nan 0.000 0.447 75 G N -0.738 108.145 108.800 0.138 0.000 2.712 75 G HA2 -0.284 3.672 3.960 -0.008 0.000 0.686 75 G HA3 -0.284 3.672 3.960 -0.008 0.000 0.686 75 G C -0.103 175.025 174.900 0.380 0.000 1.181 75 G CA -0.260 44.973 45.100 0.221 0.000 0.762 75 G HN 0.017 nan 8.290 nan 0.000 0.641 76 F N 1.043 121.168 119.950 0.292 0.000 2.065 76 F HA -0.124 4.399 4.527 -0.007 0.000 0.298 76 F C 2.338 178.348 175.800 0.350 0.000 1.112 76 F CA 2.722 60.950 58.000 0.379 0.000 1.212 76 F CB -0.005 39.146 39.000 0.251 0.000 0.975 76 F HN 0.539 nan 8.300 nan 0.000 0.476 77 D N -0.882 119.674 120.400 0.261 0.000 2.158 77 D HA -0.274 4.361 4.640 -0.008 0.000 0.197 77 D C 2.010 178.323 176.300 0.021 0.000 0.995 77 D CA 1.760 55.822 54.000 0.103 0.000 0.846 77 D CB -0.790 40.114 40.800 0.172 0.000 0.941 77 D HN 0.490 nan 8.370 nan 0.000 0.456 78 Y N 0.504 120.731 120.300 -0.122 0.000 2.145 78 Y HA -0.308 4.237 4.550 -0.008 0.000 0.286 78 Y C 2.073 177.798 175.900 -0.292 0.000 1.145 78 Y CA 1.591 59.539 58.100 -0.254 0.000 1.148 78 Y CB -0.465 37.732 38.460 -0.438 0.000 0.981 78 Y HN -0.071 nan 8.280 nan 0.000 0.507 79 Y N -0.798 119.523 120.300 0.035 0.000 2.220 79 Y HA -0.184 4.362 4.550 -0.007 0.000 0.291 79 Y C 2.304 178.197 175.900 -0.013 0.000 1.129 79 Y CA 1.312 59.340 58.100 -0.121 0.000 1.161 79 Y CB -1.029 37.190 38.460 -0.402 0.000 0.997 79 Y HN 0.240 nan 8.280 nan 0.000 0.522 80 L N 0.482 121.756 121.223 0.085 0.000 2.042 80 L HA -0.226 4.109 4.340 -0.008 0.000 0.210 80 L C 1.552 178.398 176.870 -0.040 0.000 1.076 80 L CA 2.021 56.828 54.840 -0.056 0.000 0.749 80 L CB -0.821 40.936 42.059 -0.504 0.000 0.893 80 L HN 0.068 nan 8.230 nan 0.000 0.432 81 D N -1.779 118.583 120.400 -0.063 0.000 2.117 81 D HA -0.252 4.383 4.640 -0.008 0.000 0.197 81 D C 1.932 178.201 176.300 -0.051 0.000 0.987 81 D CA 1.712 55.679 54.000 -0.056 0.000 0.829 81 D CB -0.334 40.422 40.800 -0.073 0.000 0.961 81 D HN 0.526 nan 8.370 nan 0.000 0.460 82 Y N 1.459 121.643 120.300 -0.193 0.000 2.089 82 Y HA -0.251 4.294 4.550 -0.008 0.000 0.282 82 Y C 2.228 178.118 175.900 -0.017 0.000 1.139 82 Y CA 1.956 59.961 58.100 -0.159 0.000 1.123 82 Y CB -0.645 37.665 38.460 -0.250 0.000 0.980 82 Y HN -0.033 nan 8.280 nan 0.000 0.493 83 V N -0.845 119.041 119.914 -0.047 0.000 2.490 83 V HA -0.258 3.857 4.120 -0.008 0.000 0.250 83 V C 2.221 178.318 176.094 0.005 0.000 1.061 83 V CA 2.014 64.295 62.300 -0.033 0.000 1.064 83 V CB -1.196 30.753 31.823 0.211 0.000 0.670 83 V HN 0.514 nan 8.190 nan 0.000 0.461 84 L N -0.339 120.892 121.223 0.013 0.000 2.093 84 L HA -0.119 4.216 4.340 -0.008 0.000 0.208 84 L C 2.900 179.755 176.870 -0.026 0.000 1.085 84 L CA 2.066 56.929 54.840 0.037 0.000 0.755 84 L CB -0.548 41.527 42.059 0.027 0.000 0.904 84 L HN 0.311 nan 8.230 nan 0.000 0.435 85 K N -0.407 119.938 120.400 -0.093 0.000 2.103 85 K HA -0.133 4.183 4.320 -0.008 0.000 0.204 85 K C 1.940 178.463 176.600 -0.128 0.000 1.052 85 K CA 1.028 57.254 56.287 -0.101 0.000 0.945 85 K CB -0.197 32.237 32.500 -0.110 0.000 0.722 85 K HN 0.250 nan 8.250 nan 0.000 0.443 86 N N 1.649 120.213 118.700 -0.227 0.000 2.216 86 N HA -0.199 4.537 4.740 -0.008 0.000 0.183 86 N C 1.810 177.277 175.510 -0.072 0.000 1.017 86 N CA 1.124 54.064 53.050 -0.184 0.000 0.861 86 N CB 0.162 38.443 38.487 -0.344 0.000 0.986 86 N HN 0.246 nan 8.380 nan 0.000 0.428 87 Q N 0.650 120.425 119.800 -0.043 0.000 2.152 87 Q HA -0.146 4.189 4.340 -0.008 0.000 0.206 87 Q C 1.633 177.622 176.000 -0.018 0.000 0.985 87 Q CA 1.597 57.397 55.803 -0.006 0.000 0.863 87 Q CB 0.109 28.867 28.738 0.033 0.000 0.904 87 Q HN 0.364 nan 8.270 nan 0.000 0.422 88 K N -0.048 120.339 120.400 -0.023 0.000 2.217 88 K HA -0.122 4.194 4.320 -0.008 0.000 0.202 88 K C 1.754 178.343 176.600 -0.019 0.000 1.051 88 K CA 1.296 57.571 56.287 -0.020 0.000 0.952 88 K CB 0.074 32.562 32.500 -0.020 0.000 0.736 88 K HN 0.344 nan 8.250 nan 0.000 0.453 89 E N 0.855 121.043 120.200 -0.020 0.000 2.274 89 E HA -0.062 4.284 4.350 -0.008 0.000 0.194 89 E C -0.054 176.543 176.600 -0.005 0.000 0.996 89 E CA 0.048 56.441 56.400 -0.011 0.000 0.840 89 E CB -0.112 29.582 29.700 -0.010 0.000 0.772 89 E HN 0.229 nan 8.360 nan 0.000 0.491 90 N N 0.018 118.715 118.700 -0.006 0.000 2.716 90 N HA -0.216 4.520 4.740 -0.008 0.000 0.250 90 N C -0.479 175.035 175.510 0.007 0.000 1.033 90 N CA 0.913 53.960 53.050 -0.004 0.000 0.727 90 N CB -0.969 37.511 38.487 -0.012 0.000 0.950 90 N HN 0.233 nan 8.380 nan 0.000 0.541 91 A N 0.240 123.072 122.820 0.020 0.000 3.003 91 A HA 0.291 4.606 4.320 -0.008 0.000 0.301 91 A C 0.445 178.062 177.584 0.055 0.000 1.280 91 A CA -0.081 51.974 52.037 0.031 0.000 0.973 91 A CB 0.463 19.481 19.000 0.031 0.000 1.110 91 A HN 0.347 nan 8.150 nan 0.000 0.590 92 Q N 1.043 120.876 119.800 0.054 0.000 2.429 92 Q HA 0.181 4.516 4.340 -0.008 0.000 0.247 92 Q C -1.465 174.567 176.000 0.053 0.000 0.915 92 Q CA -0.355 55.499 55.803 0.086 0.000 0.971 92 Q CB 1.083 29.909 28.738 0.147 0.000 1.468 92 Q HN 0.663 nan 8.270 nan 0.000 0.439 93 E N 2.666 122.894 120.200 0.046 0.000 2.223 93 E HA 0.605 4.950 4.350 -0.008 0.000 0.282 93 E C 0.092 176.674 176.600 -0.029 0.000 1.046 93 E CA 0.068 56.462 56.400 -0.010 0.000 0.857 93 E CB 1.059 30.750 29.700 -0.014 0.000 1.055 93 E HN 0.844 nan 8.360 nan 0.000 0.409 94 G N 3.845 112.562 108.800 -0.138 0.000 2.907 94 G HA2 -0.118 3.837 3.960 -0.008 0.000 0.686 94 G HA3 -0.118 3.837 3.960 -0.008 0.000 0.686 94 G C -2.720 172.201 174.900 0.035 0.000 1.115 94 G CA -0.587 44.363 45.100 -0.250 0.000 0.760 94 G HN 0.566 nan 8.290 nan 0.000 0.620 95 P HA 0.452 nan 4.420 nan 0.000 0.272 95 P C 0.422 177.812 177.300 0.150 0.000 1.240 95 P CA -0.276 62.842 63.100 0.030 0.000 0.791 95 P CB 0.904 32.539 31.700 -0.109 0.000 0.978 96 I N 0.577 121.203 120.570 0.093 0.000 2.612 96 I HA 0.217 4.383 4.170 -0.008 0.000 0.295 96 I C 0.469 176.768 176.117 0.304 0.000 1.011 96 I CA -0.498 60.857 61.300 0.091 0.000 1.326 96 I CB 0.159 38.190 38.000 0.052 0.000 1.427 96 I HN 0.148 nan 8.210 nan 0.000 0.537 97 F N 4.095 124.110 119.950 0.107 0.000 2.422 97 F HA 0.388 4.910 4.527 -0.008 0.000 0.333 97 F C -0.271 175.692 175.800 0.272 0.000 1.095 97 F CA -0.548 57.608 58.000 0.260 0.000 1.038 97 F CB 1.119 40.219 39.000 0.167 0.000 1.156 97 F HN 0.139 nan 8.300 nan 0.000 0.483 98 F N 2.586 122.737 119.950 0.335 0.000 2.403 98 F HA 0.460 4.981 4.527 -0.009 0.000 0.355 98 F C -0.118 175.756 175.800 0.125 0.000 1.119 98 F CA -0.702 57.371 58.000 0.122 0.000 1.007 98 F CB 1.149 40.073 39.000 -0.127 0.000 1.194 98 F HN 0.305 nan 8.300 nan 0.000 0.443 99 S N 7.233 123.027 115.700 0.157 0.000 2.508 99 S HA 0.801 5.267 4.470 -0.008 0.000 0.284 99 S C -0.545 174.163 174.600 0.179 0.000 1.192 99 S CA -0.578 57.722 58.200 0.166 0.000 1.070 99 S CB 0.344 63.571 63.200 0.044 0.000 1.004 99 S HN 0.611 nan 8.310 nan 0.000 0.493 100 I N 1.303 121.994 120.570 0.203 0.000 2.647 100 I HA 0.897 5.063 4.170 -0.008 0.000 0.295 100 I C -0.659 175.505 176.117 0.078 0.000 1.078 100 I CA -1.185 60.230 61.300 0.191 0.000 1.048 100 I CB 2.123 40.258 38.000 0.225 0.000 1.239 100 I HN 0.634 nan 8.210 nan 0.000 0.421 101 A N 4.268 127.124 122.820 0.061 0.000 3.127 101 A HA 0.689 5.004 4.320 -0.008 0.000 0.319 101 A C 0.211 177.807 177.584 0.020 0.000 1.104 101 A CA -0.275 51.776 52.037 0.023 0.000 0.802 101 A CB 0.082 19.091 19.000 0.016 0.000 1.193 101 A HN 1.099 nan 8.150 nan 0.000 0.479 102 G N 0.874 109.678 108.800 0.006 0.000 2.414 102 G HA2 0.353 4.308 3.960 -0.008 0.000 0.236 102 G HA3 0.353 4.308 3.960 -0.008 0.000 0.236 102 G C 0.872 175.769 174.900 -0.005 0.000 1.293 102 G CA -0.363 44.736 45.100 -0.003 0.000 0.869 102 G HN 0.477 nan 8.290 nan 0.000 0.556 103 M N 0.901 120.501 119.600 0.000 0.000 2.549 103 M HA 0.041 4.517 4.480 -0.008 0.000 0.260 103 M C 1.193 177.487 176.300 -0.009 0.000 1.076 103 M CA 0.713 56.012 55.300 -0.001 0.000 1.090 103 M CB -1.512 31.091 32.600 0.004 0.000 1.418 103 M HN 0.689 nan 8.290 nan 0.000 0.486 104 S N -2.550 113.141 115.700 -0.016 0.000 2.615 104 S HA 0.717 5.182 4.470 -0.008 0.000 0.269 104 S C 0.568 175.152 174.600 -0.027 0.000 1.161 104 S CA -0.396 57.793 58.200 -0.019 0.000 0.817 104 S CB 1.316 64.506 63.200 -0.017 0.000 1.131 104 S HN 0.082 nan 8.310 nan 0.000 0.467 105 A N 1.127 123.933 122.820 -0.024 0.000 1.902 105 A HA 0.255 4.570 4.320 -0.008 0.000 0.217 105 A C 2.314 179.879 177.584 -0.032 0.000 1.181 105 A CA 2.099 54.119 52.037 -0.028 0.000 0.623 105 A CB -1.639 17.351 19.000 -0.018 0.000 0.818 105 A HN 1.634 nan 8.150 nan 0.000 0.443 106 A N -0.543 122.260 122.820 -0.029 0.000 1.933 106 A HA -0.188 4.128 4.320 -0.008 0.000 0.218 106 A C 2.008 179.560 177.584 -0.054 0.000 1.175 106 A CA 1.835 53.851 52.037 -0.036 0.000 0.628 106 A CB -0.477 18.504 19.000 -0.031 0.000 0.814 106 A HN 0.674 nan 8.150 nan 0.000 0.444 107 E N -0.293 119.876 120.200 -0.052 0.000 2.107 107 E HA -0.167 4.178 4.350 -0.008 0.000 0.191 107 E C 1.741 178.286 176.600 -0.092 0.000 0.982 107 E CA 0.958 57.317 56.400 -0.067 0.000 0.809 107 E CB -0.076 29.599 29.700 -0.042 0.000 0.756 107 E HN 0.563 nan 8.360 nan 0.000 0.459 108 N N 0.731 119.386 118.700 -0.074 0.000 2.142 108 N HA -0.131 4.605 4.740 -0.008 0.000 0.186 108 N C 1.824 177.276 175.510 -0.096 0.000 1.023 108 N CA 0.856 53.851 53.050 -0.091 0.000 0.852 108 N CB -0.102 38.333 38.487 -0.086 0.000 0.998 108 N HN 0.230 nan 8.380 nan 0.000 0.424 109 I N 1.448 121.986 120.570 -0.054 0.000 2.226 109 I HA -0.168 3.997 4.170 -0.008 0.000 0.245 109 I C 2.321 178.397 176.117 -0.068 0.000 1.100 109 I CA 0.646 61.956 61.300 0.016 0.000 1.374 109 I CB -1.391 36.624 38.000 0.025 0.000 1.057 109 I HN 0.002 nan 8.210 nan 0.000 0.413 110 A N 0.588 123.331 122.820 -0.128 0.000 1.902 110 A HA -0.204 4.111 4.320 -0.008 0.000 0.217 110 A C 2.395 179.812 177.584 -0.279 0.000 1.181 110 A CA 1.605 53.531 52.037 -0.186 0.000 0.623 110 A CB -0.515 18.385 19.000 -0.167 0.000 0.818 110 A HN 0.337 nan 8.150 nan 0.000 0.443 111 M N -0.786 118.600 119.600 -0.356 0.000 2.132 111 M HA -0.051 4.425 4.480 -0.008 0.000 0.263 111 M C 2.100 178.204 176.300 -0.327 0.000 1.065 111 M CA 1.196 56.108 55.300 -0.646 0.000 1.122 111 M CB -0.446 31.815 32.600 -0.564 0.000 1.365 111 M HN 0.364 nan 8.290 nan 0.000 0.411 112 L N -0.142 120.997 121.223 -0.140 0.000 2.083 112 L HA -0.216 4.120 4.340 -0.008 0.000 0.209 112 L C 2.555 179.622 176.870 0.328 0.000 1.083 112 L CA 1.064 55.910 54.840 0.010 0.000 0.752 112 L CB -0.596 41.390 42.059 -0.121 0.000 0.899 112 L HN 0.257 nan 8.230 nan 0.000 0.433 113 K N 0.328 120.791 120.400 0.105 0.000 2.097 113 K HA -0.143 4.172 4.320 -0.008 0.000 0.205 113 K C 2.063 178.674 176.600 0.019 0.000 1.050 113 K CA 1.116 57.377 56.287 -0.043 0.000 0.938 113 K CB -0.075 32.237 32.500 -0.314 0.000 0.718 113 K HN 0.355 nan 8.250 nan 0.000 0.442 114 K N 0.682 121.067 120.400 -0.026 0.000 2.097 114 K HA -0.024 4.291 4.320 -0.008 0.000 0.205 114 K C 2.224 178.925 176.600 0.168 0.000 1.050 114 K CA 0.915 57.230 56.287 0.047 0.000 0.938 114 K CB -0.103 32.396 32.500 -0.001 0.000 0.718 114 K HN 0.090 nan 8.250 nan 0.000 0.442 115 I N 1.014 121.715 120.570 0.219 0.000 2.252 115 I HA -0.279 3.886 4.170 -0.008 0.000 0.245 115 I C 2.703 178.959 176.117 0.232 0.000 1.102 115 I CA 1.057 62.501 61.300 0.239 0.000 1.385 115 I CB -0.179 37.988 38.000 0.278 0.000 1.064 115 I HN 0.153 nan 8.210 nan 0.000 0.414 116 Q N 1.549 121.505 119.800 0.260 0.000 2.061 116 Q HA -0.250 4.085 4.340 -0.008 0.000 0.204 116 Q C 1.921 177.944 176.000 0.039 0.000 0.984 116 Q CA 1.927 57.767 55.803 0.062 0.000 0.846 116 Q CB -0.169 28.674 28.738 0.175 0.000 0.902 116 Q HN 0.473 nan 8.270 nan 0.000 0.421 117 E N 0.206 120.443 120.200 0.062 0.000 2.204 117 E HA -0.053 4.292 4.350 -0.008 0.000 0.194 117 E C 0.789 177.416 176.600 0.045 0.000 0.989 117 E CA 0.564 56.984 56.400 0.035 0.000 0.824 117 E CB -0.075 29.638 29.700 0.022 0.000 0.756 117 E HN 0.443 nan 8.360 nan 0.000 0.477 118 S N 0.720 116.466 115.700 0.077 0.000 2.626 118 S HA 0.015 4.480 4.470 -0.008 0.000 0.257 118 S C 0.621 175.268 174.600 0.078 0.000 1.288 118 S CA -0.548 57.702 58.200 0.084 0.000 0.980 118 S CB 0.709 63.975 63.200 0.109 0.000 0.975 118 S HN -0.071 nan 8.310 nan 0.000 0.577 119 D N -0.411 120.037 120.400 0.081 0.000 2.328 119 D HA 0.152 4.787 4.640 -0.008 0.000 0.221 119 D C -0.045 176.310 176.300 0.092 0.000 1.072 119 D CA -0.017 54.017 54.000 0.057 0.000 0.850 119 D CB -0.412 40.410 40.800 0.035 0.000 0.922 119 D HN 0.487 nan 8.370 nan 0.000 0.516 120 F N 2.743 122.679 119.950 -0.024 0.000 2.593 120 F HA -0.098 4.425 4.527 -0.008 0.000 0.393 120 F C 1.426 177.205 175.800 -0.034 0.000 1.037 120 F CA -0.272 57.715 58.000 -0.022 0.000 1.195 120 F CB 0.566 39.553 39.000 -0.022 0.000 1.034 120 F HN -0.208 nan 8.300 nan 0.000 0.552 121 S N 3.231 118.602 115.700 -0.549 0.000 2.578 121 S HA 0.401 4.866 4.470 -0.008 0.000 0.231 121 S C 0.844 174.986 174.600 -0.765 0.000 0.994 121 S CA -0.077 57.815 58.200 -0.514 0.000 0.956 121 S CB -0.338 62.700 63.200 -0.270 0.000 0.870 121 S HN 0.783 nan 8.310 nan 0.000 0.494 122 G N 1.429 109.237 108.800 -1.653 0.000 2.509 122 G HA2 0.650 4.606 3.960 -0.008 0.000 0.269 122 G HA3 0.650 4.606 3.960 -0.008 0.000 0.269 122 G C -0.444 174.037 174.900 -0.699 0.000 1.416 122 G CA -1.016 43.391 45.100 -1.155 0.000 1.052 122 G HN 0.417 nan 8.290 nan 0.000 0.542 123 I N -0.168 120.260 120.570 -0.237 0.000 2.412 123 I HA 0.319 4.485 4.170 -0.008 0.000 0.296 123 I C -0.186 176.127 176.117 0.326 0.000 0.987 123 I CA -0.401 60.856 61.300 -0.073 0.000 1.180 123 I CB 2.262 39.950 38.000 -0.521 0.000 1.340 123 I HN 0.207 nan 8.210 nan 0.000 0.455 124 T N 4.598 119.378 114.554 0.376 0.000 2.859 124 T HA 0.301 4.646 4.350 -0.008 0.000 0.281 124 T C -0.540 174.320 174.700 0.266 0.000 1.005 124 T CA -0.559 61.773 62.100 0.388 0.000 1.025 124 T CB 1.473 70.536 68.868 0.324 0.000 0.977 124 T HN 0.554 nan 8.240 nan 0.000 0.458 125 E N 2.601 122.974 120.200 0.287 0.000 2.185 125 E HA 0.412 4.758 4.350 -0.008 0.000 0.261 125 E C -1.323 175.334 176.600 0.096 0.000 0.879 125 E CA -0.826 55.700 56.400 0.209 0.000 0.756 125 E CB 0.849 30.776 29.700 0.379 0.000 1.152 125 E HN 0.323 nan 8.360 nan 0.000 0.416 126 L N 5.429 126.637 121.223 -0.024 0.000 2.278 126 L HA 0.324 4.659 4.340 -0.008 0.000 0.287 126 L C -0.561 176.296 176.870 -0.022 0.000 1.072 126 L CA -0.257 54.547 54.840 -0.060 0.000 0.819 126 L CB 0.729 42.689 42.059 -0.165 0.000 1.176 126 L HN 0.448 nan 8.230 nan 0.000 0.435 127 N N 5.356 124.057 118.700 0.001 0.000 2.448 127 N HA 0.071 4.806 4.740 -0.008 0.000 0.250 127 N C 0.363 175.860 175.510 -0.022 0.000 1.136 127 N CA 0.089 53.141 53.050 0.004 0.000 0.953 127 N CB 0.282 38.776 38.487 0.013 0.000 1.251 127 N HN 0.784 nan 8.380 nan 0.000 0.502 128 L N 1.683 122.889 121.223 -0.028 0.000 2.693 128 L HA 0.062 4.397 4.340 -0.008 0.000 0.242 128 L C 1.030 177.855 176.870 -0.074 0.000 1.157 128 L CA 0.173 54.988 54.840 -0.041 0.000 0.929 128 L CB -0.129 41.921 42.059 -0.016 0.000 1.103 128 L HN 0.389 nan 8.230 nan 0.000 0.430 129 S N -0.726 114.929 115.700 -0.074 0.000 2.572 129 S HA 0.049 4.514 4.470 -0.008 0.000 0.228 129 S C 0.825 175.386 174.600 -0.065 0.000 0.963 129 S CA -0.614 57.523 58.200 -0.105 0.000 0.939 129 S CB -0.172 62.973 63.200 -0.092 0.000 0.804 129 S HN 0.611 nan 8.310 nan 0.000 0.480 130 C N 1.828 121.100 119.300 -0.046 0.000 2.705 130 C HA 0.492 4.947 4.460 -0.008 0.000 0.382 130 C C -2.310 172.662 174.990 -0.030 0.000 1.322 130 C CA -2.161 56.840 59.018 -0.029 0.000 2.290 130 C CB -0.726 27.000 27.740 -0.023 0.000 2.650 130 C HN 0.159 nan 8.230 nan 0.000 0.695 131 P HA 0.235 nan 4.420 nan 0.000 0.269 131 P C -0.511 176.779 177.300 -0.018 0.000 1.211 131 P CA 0.569 63.659 63.100 -0.016 0.000 0.781 131 P CB 0.397 32.092 31.700 -0.009 0.000 0.877 132 N N -0.486 118.205 118.700 -0.015 0.000 2.972 132 N HA 0.251 4.987 4.740 -0.008 0.000 0.262 132 N C -1.389 174.116 175.510 -0.009 0.000 1.478 132 N CA -0.745 52.297 53.050 -0.013 0.000 0.841 132 N CB 0.894 39.373 38.487 -0.014 0.000 1.512 132 N HN -0.031 nan 8.380 nan 0.000 0.548 133 V N 2.587 122.497 119.914 -0.007 0.000 2.902 133 V HA -0.071 4.045 4.120 -0.008 0.000 0.297 133 V C -1.221 174.869 176.094 -0.006 0.000 1.230 133 V CA -0.142 62.155 62.300 -0.005 0.000 1.344 133 V CB 0.036 31.858 31.823 -0.002 0.000 0.889 133 V HN 0.766 nan 8.190 nan 0.000 0.515 134 P HA -0.176 nan 4.420 nan 0.000 0.214 134 P C 1.151 178.446 177.300 -0.009 0.000 1.164 134 P CA 1.944 65.039 63.100 -0.008 0.000 0.942 134 P CB 0.012 31.707 31.700 -0.008 0.000 0.791 135 G N -0.947 107.849 108.800 -0.008 0.000 3.474 135 G HA2 0.038 3.993 3.960 -0.008 0.000 0.269 135 G HA3 0.038 3.993 3.960 -0.008 0.000 0.269 135 G C 0.158 175.054 174.900 -0.007 0.000 1.339 135 G CA -0.023 45.072 45.100 -0.008 0.000 1.258 135 G HN 0.110 nan 8.290 nan 0.000 0.560 136 K N 0.531 120.927 120.400 -0.005 0.000 2.371 136 K HA 0.436 4.752 4.320 -0.008 0.000 0.251 136 K C -2.636 173.966 176.600 0.002 0.000 0.934 136 K CA -1.882 54.403 56.287 -0.004 0.000 0.798 136 K CB 2.377 34.874 32.500 -0.004 0.000 1.204 136 K HN -0.105 nan 8.250 nan 0.000 0.427 137 P HA 0.007 nan 4.420 nan 0.000 0.271 137 P C -0.579 176.739 177.300 0.030 0.000 1.244 137 P CA -0.375 62.753 63.100 0.047 0.000 0.793 137 P CB 0.312 32.058 31.700 0.077 0.000 0.984 138 Q N 0.431 120.248 119.800 0.028 0.000 2.386 138 Q HA -0.014 4.322 4.340 -0.008 0.000 0.282 138 Q C 0.733 176.690 176.000 -0.072 0.000 1.050 138 Q CA -0.488 55.281 55.803 -0.057 0.000 0.918 138 Q CB 0.071 28.718 28.738 -0.150 0.000 1.266 138 Q HN 0.167 nan 8.270 nan 0.000 0.423 139 L N 3.239 124.423 121.223 -0.064 0.000 2.030 139 L HA -0.318 4.017 4.340 -0.008 0.000 0.222 139 L C 2.327 179.178 176.870 -0.031 0.000 1.082 139 L CA 2.918 57.733 54.840 -0.041 0.000 0.785 139 L CB -1.237 40.801 42.059 -0.035 0.000 0.895 139 L HN 1.000 nan 8.230 nan 0.000 0.439 140 A N -2.721 120.055 122.820 -0.074 0.000 2.178 140 A HA -0.183 4.132 4.320 -0.008 0.000 0.218 140 A C 1.546 179.192 177.584 0.102 0.000 1.157 140 A CA 1.181 53.228 52.037 0.017 0.000 0.689 140 A CB -0.769 18.206 19.000 -0.041 0.000 0.787 140 A HN 0.588 nan 8.150 nan 0.000 0.465 141 Y N -0.718 119.532 120.300 -0.083 0.000 2.457 141 Y HA 0.191 4.733 4.550 -0.013 0.000 0.263 141 Y C 0.341 175.929 175.900 -0.520 0.000 1.164 141 Y CA -0.941 56.997 58.100 -0.271 0.000 1.274 141 Y CB 0.300 38.662 38.460 -0.164 0.000 1.097 141 Y HN 0.257 nan 8.280 nan 0.000 0.523 142 D N -0.127 120.156 120.400 -0.194 0.000 2.485 142 D HA 0.099 4.735 4.640 -0.008 0.000 0.256 142 D C 0.628 176.876 176.300 -0.087 0.000 1.141 142 D CA -0.306 53.586 54.000 -0.181 0.000 0.942 142 D CB -0.165 40.605 40.800 -0.050 0.000 1.003 142 D HN -0.075 nan 8.370 nan 0.000 0.507 143 F N 1.327 121.323 119.950 0.077 0.000 2.120 143 F HA -0.146 4.385 4.527 0.006 0.000 0.300 143 F C 2.330 178.172 175.800 0.070 0.000 1.095 143 F CA 0.986 59.027 58.000 0.068 0.000 1.249 143 F CB -0.526 38.496 39.000 0.037 0.000 0.995 143 F HN 0.396 nan 8.300 nan 0.000 0.480 144 E N -0.003 120.330 120.200 0.221 0.000 2.051 144 E HA -0.169 4.176 4.350 -0.008 0.000 0.192 144 E C 2.410 179.080 176.600 0.117 0.000 0.991 144 E CA 1.025 57.515 56.400 0.151 0.000 0.799 144 E CB -0.239 29.525 29.700 0.108 0.000 0.748 144 E HN 0.293 nan 8.360 nan 0.000 0.449 145 A N 0.123 122.993 122.820 0.084 0.000 1.902 145 A HA -0.181 4.135 4.320 -0.008 0.000 0.217 145 A C 2.360 179.985 177.584 0.068 0.000 1.181 145 A CA 2.015 54.088 52.037 0.059 0.000 0.623 145 A CB -0.905 18.113 19.000 0.030 0.000 0.818 145 A HN 0.282 nan 8.150 nan 0.000 0.443 146 T N -0.625 113.988 114.554 0.098 0.000 2.708 146 T HA -0.158 4.187 4.350 -0.008 0.000 0.266 146 T C 1.891 176.665 174.700 0.122 0.000 1.037 146 T CA 1.620 63.784 62.100 0.107 0.000 1.146 146 T CB -0.218 68.754 68.868 0.173 0.000 0.865 146 T HN 0.731 nan 8.240 nan 0.000 0.435 147 E N 0.922 121.232 120.200 0.184 0.000 2.077 147 E HA -0.187 4.159 4.350 -0.008 0.000 0.193 147 E C 2.250 178.967 176.600 0.196 0.000 0.989 147 E CA 1.184 57.733 56.400 0.248 0.000 0.800 147 E CB -0.068 29.774 29.700 0.237 0.000 0.746 147 E HN 0.392 nan 8.360 nan 0.000 0.452 148 K N 0.247 120.725 120.400 0.129 0.000 2.032 148 K HA -0.203 4.112 4.320 -0.008 0.000 0.209 148 K C 2.299 178.930 176.600 0.051 0.000 1.048 148 K CA 1.352 57.696 56.287 0.095 0.000 0.927 148 K CB -0.220 32.323 32.500 0.071 0.000 0.712 148 K HN 0.169 nan 8.250 nan 0.000 0.441 149 L N 1.643 122.875 121.223 0.014 0.000 1.994 149 L HA -0.152 4.183 4.340 -0.008 0.000 0.208 149 L C 2.026 178.818 176.870 -0.131 0.000 1.071 149 L CA 1.599 56.412 54.840 -0.045 0.000 0.745 149 L CB -0.484 41.542 42.059 -0.056 0.000 0.892 149 L HN 0.246 nan 8.230 nan 0.000 0.431 150 L N -0.700 120.409 121.223 -0.190 0.000 2.079 150 L HA -0.250 4.085 4.340 -0.008 0.000 0.210 150 L C 2.609 179.228 176.870 -0.418 0.000 1.081 150 L CA 1.477 56.042 54.840 -0.459 0.000 0.752 150 L CB -0.658 40.951 42.059 -0.750 0.000 0.896 150 L HN 0.307 nan 8.230 nan 0.000 0.433 151 K N -0.158 120.193 120.400 -0.081 0.000 2.057 151 K HA -0.223 4.092 4.320 -0.008 0.000 0.207 151 K C 2.055 178.704 176.600 0.081 0.000 1.049 151 K CA 1.387 57.787 56.287 0.187 0.000 0.931 151 K CB -0.079 32.586 32.500 0.274 0.000 0.714 151 K HN 0.318 nan 8.250 nan 0.000 0.440 152 E N 0.767 120.976 120.200 0.015 0.000 2.072 152 E HA -0.154 4.192 4.350 -0.008 0.000 0.191 152 E C 1.973 178.525 176.600 -0.080 0.000 0.985 152 E CA 0.872 57.297 56.400 0.041 0.000 0.801 152 E CB 0.190 29.931 29.700 0.068 0.000 0.750 152 E HN -0.002 nan 8.360 nan 0.000 0.452 153 V N 0.590 120.316 119.914 -0.312 0.000 2.282 153 V HA -0.257 3.858 4.120 -0.008 0.000 0.249 153 V C 1.857 177.348 176.094 -1.006 0.000 1.057 153 V CA 1.755 63.573 62.300 -0.803 0.000 1.032 153 V CB -0.557 30.741 31.823 -0.874 0.000 0.645 153 V HN 0.299 nan 8.190 nan 0.000 0.447 154 F N 0.896 120.611 119.950 -0.391 0.000 2.816 154 F HA -0.014 4.507 4.527 -0.009 0.000 0.302 154 F C 2.291 178.022 175.800 -0.114 0.000 1.178 154 F CA 1.086 58.951 58.000 -0.224 0.000 1.421 154 F CB -1.034 37.913 39.000 -0.089 0.000 1.114 154 F HN 0.298 nan 8.300 nan 0.000 0.573 155 T N -3.320 111.237 114.554 0.006 0.000 3.100 155 T HA -0.050 4.295 4.350 -0.008 0.000 0.253 155 T C 1.185 175.999 174.700 0.190 0.000 1.118 155 T CA 0.863 63.042 62.100 0.132 0.000 1.058 155 T CB -0.569 68.407 68.868 0.179 0.000 0.953 155 T HN 0.370 nan 8.240 nan 0.000 0.515 156 F N -1.902 118.099 119.950 0.085 0.000 2.839 156 F HA 0.545 5.067 4.527 -0.009 0.000 0.355 156 F C -0.068 175.775 175.800 0.072 0.000 0.904 156 F CA -1.834 56.204 58.000 0.064 0.000 1.098 156 F CB 0.133 39.159 39.000 0.044 0.000 0.982 156 F HN 0.010 nan 8.300 nan 0.000 0.600 157 F N 3.882 123.438 119.950 -0.657 0.000 2.466 157 F HA 0.387 4.910 4.527 -0.006 0.000 0.363 157 F C 1.469 177.193 175.800 -0.127 0.000 1.109 157 F CA 0.322 58.100 58.000 -0.371 0.000 1.161 157 F CB 1.219 39.802 39.000 -0.695 0.000 1.117 157 F HN 0.243 nan 8.300 nan 0.000 0.539 158 T N 1.196 115.533 114.554 -0.362 0.000 3.023 158 T HA 0.259 4.604 4.350 -0.008 0.000 0.253 158 T C 0.636 175.179 174.700 -0.262 0.000 1.038 158 T CA -0.253 61.736 62.100 -0.185 0.000 0.962 158 T CB -0.114 68.683 68.868 -0.119 0.000 1.018 158 T HN 0.369 nan 8.240 nan 0.000 0.521 159 K N 2.103 122.132 120.400 -0.618 0.000 2.107 159 K HA 0.409 4.724 4.320 -0.008 0.000 0.251 159 K C -2.781 173.788 176.600 -0.051 0.000 1.012 159 K CA -2.225 53.829 56.287 -0.388 0.000 0.920 159 K CB 0.062 32.257 32.500 -0.508 0.000 1.033 159 K HN 0.028 nan 8.250 nan 0.000 0.478 160 P HA -0.070 nan 4.420 nan 0.000 0.261 160 P C -1.242 176.191 177.300 0.221 0.000 1.183 160 P CA 0.236 63.387 63.100 0.086 0.000 0.761 160 P CB 0.316 32.016 31.700 0.000 0.000 0.785 161 L N 3.990 125.323 121.223 0.183 0.000 2.436 161 L HA 0.799 5.135 4.340 -0.008 0.000 0.268 161 L C -0.251 176.517 176.870 -0.171 0.000 0.974 161 L CA -0.159 54.730 54.840 0.081 0.000 0.826 161 L CB 1.980 44.089 42.059 0.083 0.000 1.291 161 L HN 0.475 nan 8.230 nan 0.000 0.406 162 G N 2.973 111.490 108.800 -0.471 0.000 2.533 162 G HA2 0.666 4.621 3.960 -0.008 0.000 0.304 162 G HA3 0.666 4.621 3.960 -0.008 0.000 0.304 162 G C -1.460 173.140 174.900 -0.500 0.000 1.263 162 G CA -0.399 44.034 45.100 -1.111 0.000 0.964 162 G HN 0.909 nan 8.290 nan 0.000 0.479 163 V N -1.380 118.344 119.914 -0.317 0.000 2.540 163 V HA 0.772 4.887 4.120 -0.008 0.000 0.302 163 V C -0.482 175.627 176.094 0.025 0.000 1.035 163 V CA -1.506 60.736 62.300 -0.097 0.000 0.873 163 V CB 1.528 33.315 31.823 -0.060 0.000 0.992 163 V HN 0.634 nan 8.190 nan 0.000 0.428 164 K N 4.741 125.176 120.400 0.057 0.000 2.262 164 K HA 0.674 4.989 4.320 -0.008 0.000 0.282 164 K C -0.979 175.651 176.600 0.050 0.000 1.066 164 K CA -0.250 56.092 56.287 0.092 0.000 0.901 164 K CB 0.507 33.060 32.500 0.088 0.000 1.089 164 K HN 0.868 nan 8.250 nan 0.000 0.476 165 L N 6.622 127.886 121.223 0.068 0.000 2.330 165 L HA 0.649 4.985 4.340 -0.008 0.000 0.271 165 L C -1.997 174.859 176.870 -0.023 0.000 1.013 165 L CA -2.398 52.472 54.840 0.050 0.000 0.816 165 L CB 1.939 44.105 42.059 0.177 0.000 1.287 165 L HN 0.636 nan 8.230 nan 0.000 0.435 166 P HA 0.285 nan 4.420 nan 0.000 0.278 166 P C -2.797 174.324 177.300 -0.298 0.000 1.266 166 P CA -1.998 60.951 63.100 -0.252 0.000 0.807 166 P CB 0.371 31.748 31.700 -0.538 0.000 1.094 167 P HA 0.176 nan 4.420 nan 0.000 0.275 167 P C -1.110 175.872 177.300 -0.530 0.000 1.228 167 P CA 0.299 63.238 63.100 -0.268 0.000 0.786 167 P CB 0.298 31.867 31.700 -0.218 0.000 0.927 168 Y N 0.514 120.604 120.300 -0.351 0.000 2.487 168 Y HA 0.403 4.945 4.550 -0.013 0.000 0.337 168 Y C 0.759 176.191 175.900 -0.779 0.000 1.076 168 Y CA -0.406 57.436 58.100 -0.431 0.000 1.115 168 Y CB 1.363 39.395 38.460 -0.714 0.000 1.235 168 Y HN 0.216 nan 8.280 nan 0.000 0.468 169 F N -0.584 119.409 119.950 0.071 0.000 2.772 169 F HA 0.236 4.757 4.527 -0.009 0.000 0.316 169 F C -0.095 175.709 175.800 0.007 0.000 1.114 169 F CA -0.415 57.625 58.000 0.066 0.000 1.191 169 F CB 0.838 39.875 39.000 0.063 0.000 1.065 169 F HN 0.346 nan 8.300 nan 0.000 0.534 170 D N 0.762 121.170 120.400 0.013 0.000 2.787 170 D HA 0.290 4.925 4.640 -0.008 0.000 0.246 170 D C 0.953 177.202 176.300 -0.084 0.000 1.150 170 D CA -0.209 53.730 54.000 -0.102 0.000 0.864 170 D CB 2.016 42.562 40.800 -0.422 0.000 1.481 170 D HN 0.048 nan 8.370 nan 0.000 0.509 171 L N 2.551 123.814 121.223 0.068 0.000 2.127 171 L HA -0.155 4.181 4.340 -0.008 0.000 0.211 171 L C 2.325 179.236 176.870 0.069 0.000 1.089 171 L CA 0.836 55.782 54.840 0.178 0.000 0.757 171 L CB -0.188 41.933 42.059 0.104 0.000 0.899 171 L HN 0.362 nan 8.230 nan 0.000 0.434 172 V N -0.841 119.050 119.914 -0.038 0.000 2.515 172 V HA -0.282 3.833 4.120 -0.008 0.000 0.250 172 V C 2.255 178.325 176.094 -0.040 0.000 1.058 172 V CA 1.629 63.901 62.300 -0.046 0.000 1.064 172 V CB -0.754 31.032 31.823 -0.062 0.000 0.675 172 V HN 0.503 nan 8.190 nan 0.000 0.461 173 H N -1.515 117.457 119.070 -0.162 0.000 2.357 173 H HA -0.143 4.408 4.556 -0.009 0.000 0.301 173 H C 2.259 177.296 175.328 -0.485 0.000 1.082 173 H CA 1.626 57.485 56.048 -0.316 0.000 1.342 173 H CB -0.065 29.597 29.762 -0.167 0.000 1.389 173 H HN 0.376 nan 8.280 nan 0.000 0.511 174 F N 1.240 121.076 119.950 -0.190 0.000 2.171 174 F HA -0.193 4.333 4.527 -0.001 0.000 0.300 174 F C 2.151 177.807 175.800 -0.239 0.000 1.090 174 F CA 1.066 58.843 58.000 -0.372 0.000 1.293 174 F CB -0.296 38.458 39.000 -0.410 0.000 1.013 174 F HN 0.150 nan 8.300 nan 0.000 0.486 175 D N 0.223 120.630 120.400 0.011 0.000 2.097 175 D HA -0.149 4.487 4.640 -0.008 0.000 0.195 175 D C 2.543 178.793 176.300 -0.083 0.000 0.989 175 D CA 1.304 55.289 54.000 -0.025 0.000 0.827 175 D CB -0.463 40.319 40.800 -0.029 0.000 0.966 175 D HN 0.230 nan 8.370 nan 0.000 0.456 176 I N 0.516 120.968 120.570 -0.198 0.000 2.142 176 I HA -0.258 3.908 4.170 -0.008 0.000 0.240 176 I C 2.466 178.405 176.117 -0.295 0.000 1.078 176 I CA 0.788 61.892 61.300 -0.327 0.000 1.343 176 I CB -0.166 37.437 38.000 -0.663 0.000 1.046 176 I HN -0.013 nan 8.210 nan 0.000 0.405 177 M N 0.423 119.837 119.600 -0.310 0.000 2.117 177 M HA -0.162 4.313 4.480 -0.008 0.000 0.262 177 M C 2.600 178.985 176.300 0.142 0.000 1.065 177 M CA 2.033 57.301 55.300 -0.054 0.000 1.114 177 M CB -1.317 31.304 32.600 0.035 0.000 1.361 177 M HN 0.310 nan 8.290 nan 0.000 0.408 178 A N -0.333 122.625 122.820 0.229 0.000 1.908 178 A HA -0.229 4.087 4.320 -0.008 0.000 0.218 178 A C 2.117 179.750 177.584 0.082 0.000 1.181 178 A CA 2.100 54.279 52.037 0.238 0.000 0.627 178 A CB -0.831 18.302 19.000 0.222 0.000 0.818 178 A HN 0.617 nan 8.150 nan 0.000 0.445 179 E N -0.167 120.043 120.200 0.016 0.000 2.077 179 E HA -0.176 4.169 4.350 -0.008 0.000 0.193 179 E C 1.874 178.443 176.600 -0.051 0.000 0.989 179 E CA 1.353 57.733 56.400 -0.033 0.000 0.800 179 E CB -0.240 29.427 29.700 -0.055 0.000 0.746 179 E HN 0.676 nan 8.360 nan 0.000 0.452 180 I N 0.785 121.346 120.570 -0.015 0.000 2.179 180 I HA -0.284 3.882 4.170 -0.008 0.000 0.242 180 I C 2.392 178.542 176.117 0.056 0.000 1.088 180 I CA 0.932 62.247 61.300 0.025 0.000 1.357 180 I CB -0.226 37.848 38.000 0.123 0.000 1.051 180 I HN 0.214 nan 8.210 nan 0.000 0.409 181 L N 0.306 121.604 121.223 0.125 0.000 2.093 181 L HA -0.156 4.179 4.340 -0.008 0.000 0.208 181 L C 2.082 178.984 176.870 0.053 0.000 1.085 181 L CA 0.959 55.911 54.840 0.187 0.000 0.755 181 L CB -0.774 41.356 42.059 0.119 0.000 0.904 181 L HN 0.294 nan 8.230 nan 0.000 0.435 182 N N 0.687 119.371 118.700 -0.027 0.000 2.443 182 N HA -0.193 4.542 4.740 -0.008 0.000 0.184 182 N C 1.768 177.167 175.510 -0.186 0.000 1.037 182 N CA 0.990 53.994 53.050 -0.076 0.000 0.896 182 N CB -0.113 38.341 38.487 -0.056 0.000 0.959 182 N HN 0.614 nan 8.380 nan 0.000 0.442 183 Q N -1.004 118.582 119.800 -0.356 0.000 2.451 183 Q HA 0.050 4.385 4.340 -0.008 0.000 0.206 183 Q C -0.444 175.153 176.000 -0.672 0.000 0.947 183 Q CA 0.424 55.908 55.803 -0.532 0.000 0.937 183 Q CB 0.041 28.371 28.738 -0.680 0.000 1.025 183 Q HN 0.057 nan 8.270 nan 0.000 0.511 184 F N 1.766 121.571 119.950 -0.242 0.000 2.523 184 F HA 0.422 4.944 4.527 -0.010 0.000 0.329 184 F C -2.107 173.375 175.800 -0.531 0.000 1.061 184 F CA -3.253 54.434 58.000 -0.521 0.000 0.967 184 F CB 1.174 39.765 39.000 -0.682 0.000 1.218 184 F HN -0.140 nan 8.300 nan 0.000 0.480 185 P HA 0.171 nan 4.420 nan 0.000 0.212 185 P C -0.526 176.652 177.300 -0.203 0.000 1.816 185 P CA 0.295 63.221 63.100 -0.290 0.000 0.944 185 P CB -0.069 31.502 31.700 -0.214 0.000 1.896 186 L N 0.446 121.592 121.223 -0.129 0.000 2.426 186 L HA 0.112 4.447 4.340 -0.008 0.000 0.271 186 L C 1.909 178.800 176.870 0.034 0.000 1.169 186 L CA 0.150 55.020 54.840 0.050 0.000 0.836 186 L CB 0.383 42.482 42.059 0.067 0.000 1.112 186 L HN 0.037 nan 8.230 nan 0.000 0.465 187 T N 1.118 115.695 114.554 0.038 0.000 2.937 187 T HA 0.018 4.364 4.350 -0.008 0.000 0.260 187 T C -0.563 174.219 174.700 0.137 0.000 1.051 187 T CA 1.044 63.168 62.100 0.039 0.000 1.141 187 T CB 0.008 68.914 68.868 0.063 0.000 0.879 187 T HN 0.610 nan 8.240 nan 0.000 0.459 188 Y N -2.177 118.182 120.300 0.098 0.000 2.741 188 Y HA 0.634 5.180 4.550 -0.007 0.000 0.339 188 Y C -2.026 173.963 175.900 0.149 0.000 1.226 188 Y CA -1.840 56.361 58.100 0.168 0.000 1.072 188 Y CB 0.782 39.468 38.460 0.377 0.000 1.331 188 Y HN -0.284 nan 8.280 nan 0.000 0.453 189 V N 2.590 122.757 119.914 0.421 0.000 2.604 189 V HA 0.464 4.579 4.120 -0.008 0.000 0.305 189 V C -1.109 175.220 176.094 0.392 0.000 1.043 189 V CA -0.756 61.674 62.300 0.216 0.000 0.888 189 V CB 1.770 33.552 31.823 -0.068 0.000 0.995 189 V HN 0.762 nan 8.190 nan 0.000 0.429 190 N N 2.732 121.630 118.700 0.331 0.000 2.479 190 N HA 0.396 5.131 4.740 -0.008 0.000 0.261 190 N C -1.033 174.587 175.510 0.183 0.000 0.979 190 N CA -0.095 53.117 53.050 0.270 0.000 0.930 190 N CB 1.688 40.368 38.487 0.321 0.000 1.172 190 N HN 0.601 nan 8.380 nan 0.000 0.499 191 S N 1.736 117.550 115.700 0.190 0.000 2.473 191 S HA 0.669 5.135 4.470 -0.008 0.000 0.307 191 S C -0.196 174.517 174.600 0.189 0.000 1.094 191 S CA -0.672 57.662 58.200 0.223 0.000 1.070 191 S CB 1.274 64.689 63.200 0.357 0.000 1.019 191 S HN 0.453 nan 8.310 nan 0.000 0.480 192 V N 1.102 121.112 119.914 0.160 0.000 3.141 192 V HA 0.693 4.809 4.120 -0.008 0.000 0.312 192 V C -0.176 175.973 176.094 0.091 0.000 1.157 192 V CA -1.100 61.279 62.300 0.132 0.000 1.041 192 V CB 1.800 33.698 31.823 0.125 0.000 1.071 192 V HN 0.701 nan 8.190 nan 0.000 0.441 193 N N 0.836 119.572 118.700 0.060 0.000 2.366 193 N HA 0.312 5.048 4.740 -0.008 0.000 0.277 193 N C 0.355 175.904 175.510 0.065 0.000 1.275 193 N CA 0.406 53.484 53.050 0.047 0.000 0.964 193 N CB 1.477 39.970 38.487 0.009 0.000 1.167 193 N HN 1.132 nan 8.380 nan 0.000 0.568 194 S N -0.039 115.701 115.700 0.067 0.000 2.576 194 S HA 0.186 4.652 4.470 -0.008 0.000 0.272 194 S C 0.812 175.475 174.600 0.105 0.000 1.352 194 S CA -0.554 57.697 58.200 0.085 0.000 1.021 194 S CB 0.138 63.382 63.200 0.074 0.000 0.887 194 S HN 0.406 nan 8.310 nan 0.000 0.542 195 I N 2.410 123.058 120.570 0.131 0.000 2.505 195 I HA 0.152 4.317 4.170 -0.008 0.000 0.287 195 I C 1.397 177.590 176.117 0.128 0.000 1.104 195 I CA -0.078 61.331 61.300 0.181 0.000 1.387 195 I CB -0.355 37.758 38.000 0.188 0.000 1.404 195 I HN 0.901 nan 8.210 nan 0.000 0.528 196 G N 5.246 114.141 108.800 0.157 0.000 2.441 196 G HA2 -0.018 3.937 3.960 -0.008 0.000 0.243 196 G HA3 -0.018 3.937 3.960 -0.008 0.000 0.243 196 G C 0.500 175.471 174.900 0.117 0.000 1.281 196 G CA -0.268 44.909 45.100 0.129 0.000 0.854 196 G HN 0.864 nan 8.290 nan 0.000 0.560 197 N N -0.198 118.578 118.700 0.128 0.000 2.705 197 N HA -0.146 4.590 4.740 -0.008 0.000 0.255 197 N C 0.816 176.409 175.510 0.139 0.000 1.008 197 N CA 1.131 54.305 53.050 0.206 0.000 0.742 197 N CB -0.880 37.761 38.487 0.257 0.000 0.906 197 N HN 0.920 nan 8.380 nan 0.000 0.541 198 G N -0.412 108.393 108.800 0.007 0.000 2.547 198 G HA2 0.633 4.588 3.960 -0.008 0.000 0.291 198 G HA3 0.633 4.588 3.960 -0.008 0.000 0.291 198 G C -0.336 174.415 174.900 -0.249 0.000 1.211 198 G CA -0.444 44.584 45.100 -0.120 0.000 0.950 198 G HN 0.227 nan 8.290 nan 0.000 0.504 199 L N -0.577 120.457 121.223 -0.316 0.000 2.431 199 L HA 0.780 5.115 4.340 -0.008 0.000 0.266 199 L C -1.748 175.014 176.870 -0.181 0.000 0.978 199 L CA -1.004 53.604 54.840 -0.387 0.000 0.822 199 L CB 1.966 43.620 42.059 -0.674 0.000 1.310 199 L HN 0.438 nan 8.230 nan 0.000 0.409 200 F N 5.238 125.046 119.950 -0.236 0.000 2.520 200 F HA 0.774 5.296 4.527 -0.009 0.000 0.322 200 F C -0.948 174.777 175.800 -0.124 0.000 1.103 200 F CA -0.601 57.304 58.000 -0.159 0.000 0.926 200 F CB 1.448 40.374 39.000 -0.123 0.000 1.154 200 F HN 0.347 nan 8.300 nan 0.000 0.453 201 I N 4.342 124.426 120.570 -0.810 0.000 2.545 201 I HA 0.239 4.404 4.170 -0.008 0.000 0.292 201 I C -1.179 174.664 176.117 -0.457 0.000 1.040 201 I CA -0.912 60.115 61.300 -0.455 0.000 1.068 201 I CB 1.920 39.719 38.000 -0.335 0.000 1.251 201 I HN 0.439 nan 8.210 nan 0.000 0.424 202 D N 8.338 128.651 120.400 -0.145 0.000 2.411 202 D HA 0.182 4.817 4.640 -0.008 0.000 0.225 202 D C -1.575 174.679 176.300 -0.077 0.000 1.156 202 D CA -2.103 51.869 54.000 -0.048 0.000 0.874 202 D CB 1.590 42.411 40.800 0.035 0.000 1.034 202 D HN 0.241 nan 8.370 nan 0.000 0.502 203 P HA -0.175 nan 4.420 nan 0.000 0.216 203 P C 1.183 178.458 177.300 -0.042 0.000 1.150 203 P CA 0.890 63.944 63.100 -0.078 0.000 0.837 203 P CB 0.576 32.228 31.700 -0.080 0.000 0.786 204 E N 0.364 120.550 120.200 -0.023 0.000 2.028 204 E HA -0.129 4.216 4.350 -0.008 0.000 0.191 204 E C 2.025 178.619 176.600 -0.010 0.000 0.988 204 E CA 1.213 57.606 56.400 -0.011 0.000 0.799 204 E CB -0.398 29.302 29.700 -0.000 0.000 0.755 204 E HN 0.121 nan 8.360 nan 0.000 0.447 205 A N 0.499 123.315 122.820 -0.006 0.000 2.167 205 A HA -0.072 4.243 4.320 -0.008 0.000 0.214 205 A C 0.516 178.093 177.584 -0.011 0.000 1.151 205 A CA 0.885 52.920 52.037 -0.003 0.000 0.735 205 A CB -0.231 18.773 19.000 0.006 0.000 0.802 205 A HN 0.463 nan 8.150 nan 0.000 0.467 206 E N -0.229 119.957 120.200 -0.024 0.000 2.389 206 E HA -0.174 4.171 4.350 -0.008 0.000 0.243 206 E C -0.078 176.506 176.600 -0.028 0.000 1.154 206 E CA 0.452 56.833 56.400 -0.032 0.000 0.723 206 E CB -2.100 27.585 29.700 -0.023 0.000 1.261 206 E HN 0.843 nan 8.360 nan 0.000 0.390 207 S N -2.078 113.605 115.700 -0.028 0.000 2.638 207 S HA 0.724 5.189 4.470 -0.008 0.000 0.274 207 S C 0.202 174.791 174.600 -0.019 0.000 1.157 207 S CA -0.635 57.555 58.200 -0.016 0.000 0.826 207 S CB 1.894 65.095 63.200 0.002 0.000 1.139 207 S HN 0.516 nan 8.310 nan 0.000 0.474 208 V N -0.012 119.899 119.914 -0.005 0.000 3.441 208 V HA 0.593 4.708 4.120 -0.008 0.000 0.300 208 V C 1.367 177.487 176.094 0.043 0.000 1.091 208 V CA 0.260 62.563 62.300 0.005 0.000 1.099 208 V CB 0.645 32.475 31.823 0.011 0.000 1.138 208 V HN 1.583 nan 8.190 nan 0.000 0.471 209 V N -0.290 119.669 119.914 0.075 0.000 3.643 209 V HA 0.434 4.550 4.120 -0.008 0.000 0.280 209 V C 0.638 176.754 176.094 0.038 0.000 1.351 209 V CA 0.659 63.005 62.300 0.076 0.000 1.073 209 V CB -0.944 30.959 31.823 0.133 0.000 0.863 209 V HN 0.882 nan 8.190 nan 0.000 0.436 210 I N -2.827 117.765 120.570 0.035 0.000 2.646 210 I HA 0.575 4.740 4.170 -0.008 0.000 0.299 210 I C 0.943 177.087 176.117 0.045 0.000 1.036 210 I CA -0.901 60.418 61.300 0.032 0.000 1.074 210 I CB 2.335 40.348 38.000 0.023 0.000 1.258 210 I HN -0.090 nan 8.210 nan 0.000 0.430 211 K N 3.000 123.426 120.400 0.044 0.000 2.044 211 K HA 0.214 4.529 4.320 -0.008 0.000 0.204 211 K C -1.417 175.213 176.600 0.050 0.000 1.049 211 K CA 0.372 56.686 56.287 0.044 0.000 0.945 211 K CB -0.743 31.779 32.500 0.037 0.000 0.724 211 K HN 0.626 nan 8.250 nan 0.000 0.440 212 P HA 0.019 nan 4.420 nan 0.000 0.274 212 P C -0.949 176.395 177.300 0.075 0.000 1.246 212 P CA 0.386 63.517 63.100 0.053 0.000 0.795 212 P CB 0.710 32.438 31.700 0.047 0.000 1.006 213 E N 0.187 120.421 120.200 0.058 0.000 2.403 213 E HA -0.233 4.113 4.350 -0.008 0.000 0.241 213 E C -0.154 176.527 176.600 0.135 0.000 1.201 213 E CA 1.117 57.553 56.400 0.060 0.000 0.721 213 E CB -2.085 27.663 29.700 0.081 0.000 1.245 213 E HN 0.588 nan 8.360 nan 0.000 0.392 214 D N -1.621 118.851 120.400 0.120 0.000 2.837 214 D HA -0.269 4.366 4.640 -0.008 0.000 0.230 214 D C 1.019 177.479 176.300 0.267 0.000 1.152 214 D CA 2.095 56.199 54.000 0.173 0.000 0.736 214 D CB -1.389 39.510 40.800 0.165 0.000 1.084 214 D HN 0.750 nan 8.370 nan 0.000 0.429 215 G N -1.212 107.707 108.800 0.199 0.000 2.195 215 G HA2 -0.332 3.624 3.960 -0.008 0.000 0.246 215 G HA3 -0.332 3.624 3.960 -0.008 0.000 0.246 215 G C 0.222 175.182 174.900 0.101 0.000 0.984 215 G CA 0.093 45.264 45.100 0.120 0.000 0.633 215 G HN 0.331 nan 8.290 nan 0.000 0.525 216 F N 1.545 121.495 119.950 0.001 0.000 2.443 216 F HA 0.574 5.101 4.527 0.001 0.000 0.353 216 F C 1.133 176.933 175.800 -0.001 0.000 1.101 216 F CA 0.668 58.666 58.000 -0.003 0.000 1.226 216 F CB 1.561 40.558 39.000 -0.004 0.000 1.140 216 F HN 0.387 nan 8.300 nan 0.000 0.557 217 G N 0.756 109.628 108.800 0.120 0.000 2.623 217 G HA2 0.503 4.458 3.960 -0.008 0.000 0.290 217 G HA3 0.503 4.458 3.960 -0.008 0.000 0.290 217 G C -0.872 174.054 174.900 0.043 0.000 1.437 217 G CA -0.575 44.569 45.100 0.073 0.000 0.798 217 G HN 0.835 nan 8.290 nan 0.000 0.488 218 G N -0.399 108.426 108.800 0.043 0.000 2.398 218 G HA2 0.459 4.415 3.960 -0.008 0.000 0.246 218 G HA3 0.459 4.415 3.960 -0.008 0.000 0.246 218 G C -0.086 174.821 174.900 0.013 0.000 1.289 218 G CA -0.221 44.904 45.100 0.041 0.000 0.869 218 G HN 0.442 nan 8.290 nan 0.000 0.543 219 I N 1.739 122.316 120.570 0.013 0.000 2.392 219 I HA 0.563 4.728 4.170 -0.008 0.000 0.295 219 I C 0.854 177.011 176.117 0.066 0.000 0.985 219 I CA -0.324 60.971 61.300 -0.009 0.000 1.221 219 I CB 0.940 38.885 38.000 -0.091 0.000 1.366 219 I HN 0.561 nan 8.210 nan 0.000 0.467 220 G N 2.352 111.210 108.800 0.096 0.000 2.730 220 G HA2 0.756 4.712 3.960 -0.008 0.000 0.289 220 G HA3 0.756 4.712 3.960 -0.008 0.000 0.289 220 G C -0.319 174.682 174.900 0.168 0.000 1.341 220 G CA -0.241 44.936 45.100 0.127 0.000 0.932 220 G HN 1.032 nan 8.290 nan 0.000 0.481 221 G N -1.151 107.728 108.800 0.132 0.000 2.548 221 G HA2 0.323 4.278 3.960 -0.008 0.000 0.208 221 G HA3 0.323 4.278 3.960 -0.008 0.000 0.208 221 G C 1.292 176.246 174.900 0.089 0.000 1.308 221 G CA 0.815 45.971 45.100 0.092 0.000 0.924 221 G HN 1.960 nan 8.290 nan 0.000 0.540 222 A N -1.421 121.397 122.820 -0.003 0.000 1.986 222 A HA 0.036 4.351 4.320 -0.008 0.000 0.220 222 A C 2.075 179.682 177.584 0.039 0.000 1.171 222 A CA 2.765 54.790 52.037 -0.020 0.000 0.640 222 A CB -0.665 18.266 19.000 -0.114 0.000 0.811 222 A HN 1.121 nan 8.150 nan 0.000 0.451 223 Y N 0.178 120.505 120.300 0.045 0.000 2.193 223 Y HA -0.210 4.337 4.550 -0.005 0.000 0.285 223 Y C 2.135 178.082 175.900 0.079 0.000 1.166 223 Y CA 1.655 59.788 58.100 0.056 0.000 1.181 223 Y CB -0.409 38.081 38.460 0.050 0.000 0.976 223 Y HN 0.575 nan 8.280 nan 0.000 0.520 224 I N -2.635 118.093 120.570 0.262 0.000 3.956 224 I HA 0.153 4.319 4.170 -0.008 0.000 0.333 224 I C 1.937 178.156 176.117 0.170 0.000 1.302 224 I CA 0.299 61.725 61.300 0.209 0.000 1.122 224 I CB -0.126 37.993 38.000 0.199 0.000 1.013 224 I HN -0.060 nan 8.210 nan 0.000 0.405 225 K N 2.201 122.689 120.400 0.146 0.000 2.063 225 K HA -0.081 4.235 4.320 -0.008 0.000 0.208 225 K C -0.554 176.093 176.600 0.077 0.000 1.048 225 K CA 2.063 58.423 56.287 0.122 0.000 0.928 225 K CB -0.880 31.681 32.500 0.101 0.000 0.713 225 K HN 0.300 nan 8.250 nan 0.000 0.442 226 P HA -0.121 nan 4.420 nan 0.000 0.215 226 P C 0.866 178.214 177.300 0.079 0.000 1.153 226 P CA 1.520 64.662 63.100 0.069 0.000 0.853 226 P CB 0.032 31.787 31.700 0.091 0.000 0.788 227 T N -0.994 113.634 114.554 0.123 0.000 2.812 227 T HA -0.049 4.296 4.350 -0.008 0.000 0.264 227 T C 1.877 176.629 174.700 0.087 0.000 1.042 227 T CA 1.427 63.598 62.100 0.118 0.000 1.140 227 T CB -0.848 68.131 68.868 0.185 0.000 0.870 227 T HN 0.022 nan 8.240 nan 0.000 0.445 228 A N 1.385 124.272 122.820 0.112 0.000 1.877 228 A HA 0.022 4.337 4.320 -0.008 0.000 0.216 228 A C 2.282 179.909 177.584 0.073 0.000 1.186 228 A CA 1.184 53.312 52.037 0.151 0.000 0.620 228 A CB -0.880 18.267 19.000 0.245 0.000 0.822 228 A HN 0.460 nan 8.150 nan 0.000 0.443 229 L N -0.791 120.383 121.223 -0.082 0.000 2.083 229 L HA -0.206 4.129 4.340 -0.008 0.000 0.209 229 L C 3.098 179.910 176.870 -0.095 0.000 1.083 229 L CA 1.033 55.742 54.840 -0.219 0.000 0.752 229 L CB -0.569 41.349 42.059 -0.234 0.000 0.899 229 L HN 0.455 nan 8.230 nan 0.000 0.433 230 A N 0.067 122.866 122.820 -0.035 0.000 1.902 230 A HA -0.213 4.102 4.320 -0.008 0.000 0.217 230 A C 2.098 179.620 177.584 -0.103 0.000 1.181 230 A CA 1.823 53.832 52.037 -0.047 0.000 0.623 230 A CB -0.624 18.394 19.000 0.030 0.000 0.818 230 A HN 0.471 nan 8.150 nan 0.000 0.443 231 N N -0.035 118.698 118.700 0.055 0.000 2.142 231 N HA -0.117 4.618 4.740 -0.008 0.000 0.186 231 N C 1.778 177.387 175.510 0.165 0.000 1.023 231 N CA 1.585 54.739 53.050 0.174 0.000 0.852 231 N CB -0.203 38.523 38.487 0.397 0.000 0.998 231 N HN 0.279 nan 8.380 nan 0.000 0.424 232 V N 1.632 121.641 119.914 0.158 0.000 2.295 232 V HA -0.223 3.893 4.120 -0.008 0.000 0.246 232 V C 2.514 178.666 176.094 0.096 0.000 1.049 232 V CA 1.556 63.964 62.300 0.179 0.000 1.024 232 V CB -0.416 31.489 31.823 0.137 0.000 0.648 232 V HN 0.197 nan 8.190 nan 0.000 0.447 233 R N 0.851 121.332 120.500 -0.032 0.000 2.073 233 R HA -0.070 4.266 4.340 -0.008 0.000 0.234 233 R C 2.177 178.415 176.300 -0.103 0.000 1.134 233 R CA 1.908 57.979 56.100 -0.049 0.000 0.952 233 R CB -1.063 29.178 30.300 -0.099 0.000 0.850 233 R HN 0.447 nan 8.270 nan 0.000 0.433 234 A N -0.669 121.927 122.820 -0.373 0.000 1.940 234 A HA -0.123 4.192 4.320 -0.008 0.000 0.219 234 A C 1.998 179.277 177.584 -0.508 0.000 1.176 234 A CA 1.472 53.086 52.037 -0.706 0.000 0.631 234 A CB -0.698 17.195 19.000 -1.844 0.000 0.814 234 A HN 0.376 nan 8.150 nan 0.000 0.446 235 F N -2.363 117.488 119.950 -0.165 0.000 2.293 235 F HA 0.020 4.541 4.527 -0.010 0.000 0.297 235 F C 2.057 177.897 175.800 0.068 0.000 1.089 235 F CA 0.608 58.619 58.000 0.019 0.000 1.377 235 F CB -0.764 38.318 39.000 0.137 0.000 1.051 235 F HN 0.415 nan 8.300 nan 0.000 0.511 236 Y N 1.265 121.641 120.300 0.127 0.000 2.224 236 Y HA -0.240 4.305 4.550 -0.008 0.000 0.289 236 Y C 2.582 178.502 175.900 0.032 0.000 1.146 236 Y CA 1.986 60.131 58.100 0.075 0.000 1.182 236 Y CB -0.814 37.652 38.460 0.011 0.000 0.983 236 Y HN 0.093 nan 8.280 nan 0.000 0.524 237 T N -2.852 111.686 114.554 -0.027 0.000 3.129 237 T HA 0.162 4.508 4.350 -0.008 0.000 0.251 237 T C 1.544 176.189 174.700 -0.092 0.000 1.117 237 T CA 0.362 62.389 62.100 -0.121 0.000 1.034 237 T CB -0.033 68.796 68.868 -0.065 0.000 0.968 237 T HN 0.344 nan 8.240 nan 0.000 0.526 238 R N -0.419 120.062 120.500 -0.032 0.000 2.342 238 R HA 0.437 4.772 4.340 -0.008 0.000 0.204 238 R C 0.170 176.500 176.300 0.050 0.000 0.882 238 R CA -0.189 55.916 56.100 0.009 0.000 1.041 238 R CB 0.330 30.650 30.300 0.033 0.000 1.188 238 R HN 0.317 nan 8.270 nan 0.000 0.598 239 L N 3.310 124.587 121.223 0.090 0.000 2.417 239 L HA 0.170 4.506 4.340 -0.008 0.000 0.268 239 L C 0.272 177.143 176.870 0.002 0.000 1.158 239 L CA -0.414 54.474 54.840 0.080 0.000 0.819 239 L CB 0.693 42.830 42.059 0.130 0.000 1.112 239 L HN 0.081 nan 8.230 nan 0.000 0.458 240 K N 2.954 123.352 120.400 -0.003 0.000 2.355 240 K HA 0.133 4.449 4.320 -0.008 0.000 0.270 240 K C -1.877 174.711 176.600 -0.019 0.000 1.003 240 K CA -1.220 55.051 56.287 -0.027 0.000 0.957 240 K CB 0.348 32.828 32.500 -0.032 0.000 0.939 240 K HN 0.305 nan 8.250 nan 0.000 0.482 241 P HA -0.210 nan 4.420 nan 0.000 0.220 241 P C 0.284 177.591 177.300 0.010 0.000 1.144 241 P CA 1.394 64.486 63.100 -0.014 0.000 0.800 241 P CB 0.217 31.902 31.700 -0.025 0.000 0.772 242 E N 0.113 120.311 120.200 -0.004 0.000 2.153 242 E HA -0.044 4.301 4.350 -0.008 0.000 0.194 242 E C 1.005 177.613 176.600 0.014 0.000 0.988 242 E CA 0.634 57.030 56.400 -0.006 0.000 0.811 242 E CB -0.621 29.064 29.700 -0.025 0.000 0.746 242 E HN 0.406 nan 8.360 nan 0.000 0.466 243 I N 2.059 122.652 120.570 0.038 0.000 2.291 243 I HA 0.079 4.245 4.170 -0.008 0.000 0.290 243 I C 0.419 176.627 176.117 0.152 0.000 1.050 243 I CA -0.370 60.979 61.300 0.082 0.000 1.245 243 I CB 0.656 38.699 38.000 0.071 0.000 1.405 243 I HN -0.010 nan 8.210 nan 0.000 0.478 244 Q N 5.422 125.340 119.800 0.197 0.000 2.308 244 Q HA 0.594 4.930 4.340 -0.008 0.000 0.207 244 Q C -0.590 175.664 176.000 0.423 0.000 1.035 244 Q CA -0.457 55.535 55.803 0.314 0.000 1.008 244 Q CB 1.708 30.643 28.738 0.327 0.000 1.168 244 Q HN 0.538 nan 8.270 nan 0.000 0.565 245 I N 0.708 121.530 120.570 0.420 0.000 2.608 245 I HA 0.399 4.565 4.170 -0.008 0.000 0.295 245 I C -0.813 175.387 176.117 0.138 0.000 1.049 245 I CA -0.645 60.845 61.300 0.317 0.000 1.063 245 I CB 1.832 40.000 38.000 0.279 0.000 1.248 245 I HN 0.385 nan 8.210 nan 0.000 0.424 246 I N 3.927 124.526 120.570 0.049 0.000 2.378 246 I HA 0.399 4.564 4.170 -0.008 0.000 0.291 246 I C 0.489 176.572 176.117 -0.057 0.000 0.992 246 I CA -0.426 60.763 61.300 -0.185 0.000 1.154 246 I CB 1.779 39.573 38.000 -0.344 0.000 1.315 246 I HN 0.645 nan 8.210 nan 0.000 0.448 247 G N 4.031 112.765 108.800 -0.111 0.000 2.325 247 G HA2 0.592 4.547 3.960 -0.008 0.000 0.298 247 G HA3 0.592 4.547 3.960 -0.008 0.000 0.298 247 G C -0.552 174.184 174.900 -0.274 0.000 1.134 247 G CA -0.082 44.975 45.100 -0.072 0.000 0.876 247 G HN 0.522 nan 8.290 nan 0.000 0.452 248 T N 0.086 114.566 114.554 -0.123 0.000 2.921 248 T HA 0.756 5.102 4.350 -0.008 0.000 0.297 248 T C -0.056 174.667 174.700 0.038 0.000 1.013 248 T CA 0.137 62.176 62.100 -0.102 0.000 0.990 248 T CB 1.907 70.765 68.868 -0.017 0.000 1.023 248 T HN 1.646 nan 8.240 nan 0.000 0.447 249 G N 0.581 109.406 108.800 0.041 0.000 2.952 249 G HA2 0.453 4.408 3.960 -0.008 0.000 0.431 249 G HA3 0.453 4.408 3.960 -0.008 0.000 0.431 249 G C 0.522 175.551 174.900 0.215 0.000 1.325 249 G CA -0.017 45.177 45.100 0.157 0.000 1.146 249 G HN 1.534 nan 8.290 nan 0.000 0.581 250 G N 0.343 109.231 108.800 0.147 0.000 2.249 250 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.273 250 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.273 250 G C 0.457 175.436 174.900 0.131 0.000 1.036 250 G CA 0.653 45.832 45.100 0.133 0.000 0.824 250 G HN 1.464 nan 8.290 nan 0.000 0.504 251 I N -0.067 120.561 120.570 0.098 0.000 2.312 251 I HA 0.374 4.539 4.170 -0.008 0.000 0.291 251 I C 1.087 177.224 176.117 0.033 0.000 1.031 251 I CA 0.082 61.436 61.300 0.090 0.000 1.293 251 I CB 1.440 39.473 38.000 0.055 0.000 1.403 251 I HN 0.382 nan 8.210 nan 0.000 0.484 252 E N 3.782 123.998 120.200 0.027 0.000 2.550 252 E HA 0.048 4.394 4.350 -0.008 0.000 0.206 252 E C 0.210 176.784 176.600 -0.044 0.000 0.845 252 E CA 0.121 56.504 56.400 -0.029 0.000 1.461 252 E CB 0.788 30.475 29.700 -0.022 0.000 1.452 252 E HN 0.680 nan 8.360 nan 0.000 0.780 253 T N -3.320 111.236 114.554 0.003 0.000 2.926 253 T HA 0.535 4.880 4.350 -0.008 0.000 0.289 253 T C 1.206 175.938 174.700 0.055 0.000 1.054 253 T CA -0.279 61.821 62.100 -0.000 0.000 1.015 253 T CB 1.340 70.212 68.868 0.007 0.000 1.167 253 T HN 0.010 nan 8.240 nan 0.000 0.526 254 G N -0.569 108.258 108.800 0.046 0.000 2.450 254 G HA2 -0.197 3.759 3.960 -0.008 0.000 0.220 254 G HA3 -0.197 3.759 3.960 -0.008 0.000 0.220 254 G C 1.263 176.264 174.900 0.169 0.000 1.130 254 G CA 1.015 46.188 45.100 0.121 0.000 0.760 254 G HN 0.851 nan 8.290 nan 0.000 0.557 255 Q N 0.171 120.033 119.800 0.104 0.000 2.079 255 Q HA -0.125 4.210 4.340 -0.008 0.000 0.200 255 Q C 1.865 177.996 176.000 0.219 0.000 0.974 255 Q CA 1.515 57.397 55.803 0.131 0.000 0.840 255 Q CB -0.094 28.678 28.738 0.056 0.000 0.898 255 Q HN 0.368 nan 8.270 nan 0.000 0.430 256 D N 0.315 120.825 120.400 0.183 0.000 2.117 256 D HA -0.142 4.493 4.640 -0.008 0.000 0.197 256 D C 1.730 178.215 176.300 0.309 0.000 0.987 256 D CA 1.331 55.460 54.000 0.216 0.000 0.829 256 D CB -0.209 40.700 40.800 0.182 0.000 0.961 256 D HN 0.395 nan 8.370 nan 0.000 0.460 257 A N 0.703 123.716 122.820 0.323 0.000 1.902 257 A HA -0.177 4.138 4.320 -0.008 0.000 0.217 257 A C 2.100 179.893 177.584 0.348 0.000 1.181 257 A CA 0.970 53.223 52.037 0.360 0.000 0.623 257 A CB -1.035 18.277 19.000 0.521 0.000 0.818 257 A HN 0.214 nan 8.150 nan 0.000 0.443 258 F N 1.033 121.107 119.950 0.206 0.000 2.126 258 F HA -0.192 4.331 4.527 -0.007 0.000 0.299 258 F C 2.179 178.085 175.800 0.176 0.000 1.096 258 F CA 2.253 60.363 58.000 0.184 0.000 1.255 258 F CB -0.301 38.723 39.000 0.040 0.000 0.997 258 F HN 0.388 nan 8.300 nan 0.000 0.479 259 E N -1.233 119.068 120.200 0.167 0.000 2.077 259 E HA -0.231 4.114 4.350 -0.008 0.000 0.193 259 E C 2.228 178.782 176.600 -0.077 0.000 0.989 259 E CA 1.278 57.681 56.400 0.005 0.000 0.800 259 E CB -0.384 29.345 29.700 0.047 0.000 0.746 259 E HN 0.534 nan 8.360 nan 0.000 0.452 260 H N 0.402 119.462 119.070 -0.016 0.000 2.353 260 H HA -0.070 4.481 4.556 -0.008 0.000 0.300 260 H C 2.337 177.581 175.328 -0.141 0.000 1.090 260 H CA 1.109 57.124 56.048 -0.055 0.000 1.327 260 H CB 0.004 29.758 29.762 -0.014 0.000 1.383 260 H HN 0.149 nan 8.280 nan 0.000 0.508 261 L N 0.074 121.302 121.223 0.008 0.000 2.083 261 L HA -0.186 4.149 4.340 -0.008 0.000 0.209 261 L C 2.588 179.258 176.870 -0.333 0.000 1.083 261 L CA 0.409 55.175 54.840 -0.124 0.000 0.752 261 L CB -0.320 41.746 42.059 0.013 0.000 0.899 261 L HN 0.140 nan 8.230 nan 0.000 0.433 262 L N -0.656 120.402 121.223 -0.276 0.000 2.131 262 L HA -0.215 4.120 4.340 -0.008 0.000 0.210 262 L C 2.371 179.020 176.870 -0.368 0.000 1.092 262 L CA 1.595 56.244 54.840 -0.318 0.000 0.759 262 L CB -0.506 41.343 42.059 -0.349 0.000 0.903 262 L HN 0.293 nan 8.230 nan 0.000 0.435 263 C N -0.658 118.433 119.300 -0.347 0.000 2.468 263 C HA 0.370 4.825 4.460 -0.008 0.000 0.277 263 C C 1.928 176.533 174.990 -0.642 0.000 1.400 263 C CA 0.604 59.411 59.018 -0.350 0.000 1.770 263 C CB -0.994 26.607 27.740 -0.232 0.000 1.905 263 C HN 0.837 nan 8.230 nan 0.000 0.519 264 G N -0.941 107.333 108.800 -0.876 0.000 2.370 264 G HA2 0.131 4.087 3.960 -0.008 0.000 0.174 264 G HA3 0.131 4.087 3.960 -0.008 0.000 0.174 264 G C 0.107 174.696 174.900 -0.518 0.000 1.002 264 G CA 0.048 44.275 45.100 -1.455 0.000 0.730 264 G HN 0.727 nan 8.290 nan 0.000 0.497 265 A N 0.273 122.955 122.820 -0.230 0.000 2.445 265 A HA 0.682 4.997 4.320 -0.008 0.000 0.242 265 A C 1.307 178.932 177.584 0.068 0.000 1.075 265 A CA 1.560 53.591 52.037 -0.010 0.000 0.777 265 A CB 0.542 19.546 19.000 0.006 0.000 1.013 265 A HN 0.486 nan 8.150 nan 0.000 0.493 266 T N 1.561 116.128 114.554 0.022 0.000 3.071 266 T HA 0.193 4.539 4.350 -0.008 0.000 0.239 266 T C 0.706 175.221 174.700 -0.310 0.000 0.997 266 T CA 0.431 62.492 62.100 -0.065 0.000 1.134 266 T CB -0.062 68.854 68.868 0.080 0.000 0.928 266 T HN 0.568 nan 8.240 nan 0.000 0.453 267 M N 1.313 120.590 119.600 -0.539 0.000 2.598 267 M HA 0.577 5.052 4.480 -0.008 0.000 0.317 267 M C -1.013 174.992 176.300 -0.490 0.000 1.201 267 M CA -0.900 53.990 55.300 -0.684 0.000 0.971 267 M CB 1.380 33.307 32.600 -1.122 0.000 1.657 267 M HN 0.067 nan 8.290 nan 0.000 0.470 268 L N 1.248 122.199 121.223 -0.454 0.000 2.408 268 L HA 0.507 4.843 4.340 -0.008 0.000 0.268 268 L C -0.566 176.195 176.870 -0.181 0.000 0.986 268 L CA -0.661 53.990 54.840 -0.314 0.000 0.820 268 L CB 2.289 44.168 42.059 -0.300 0.000 1.303 268 L HN 0.597 nan 8.230 nan 0.000 0.411 269 Q N 3.488 123.200 119.800 -0.146 0.000 2.342 269 Q HA 0.663 4.998 4.340 -0.008 0.000 0.267 269 Q C -1.184 174.823 176.000 0.012 0.000 1.038 269 Q CA -0.701 55.072 55.803 -0.050 0.000 0.832 269 Q CB 3.342 32.022 28.738 -0.096 0.000 1.323 269 Q HN 0.505 nan 8.270 nan 0.000 0.448 270 I N 1.117 121.734 120.570 0.079 0.000 2.389 270 I HA 0.364 4.530 4.170 -0.008 0.000 0.288 270 I C 0.527 176.667 176.117 0.039 0.000 0.999 270 I CA -0.345 60.975 61.300 0.033 0.000 1.129 270 I CB 1.677 39.646 38.000 -0.052 0.000 1.288 270 I HN 0.844 nan 8.210 nan 0.000 0.444 271 G N 2.912 111.738 108.800 0.042 0.000 2.534 271 G HA2 0.002 3.957 3.960 -0.008 0.000 0.224 271 G HA3 0.002 3.957 3.960 -0.008 0.000 0.224 271 G C 1.076 176.032 174.900 0.093 0.000 1.822 271 G CA 0.484 45.629 45.100 0.075 0.000 0.805 271 G HN 0.452 nan 8.290 nan 0.000 0.649 272 T N 2.193 116.807 114.554 0.100 0.000 2.620 272 T HA -0.203 4.142 4.350 -0.008 0.000 0.267 272 T C 2.683 177.436 174.700 0.088 0.000 1.044 272 T CA 2.383 64.552 62.100 0.116 0.000 1.161 272 T CB -0.608 68.314 68.868 0.090 0.000 0.862 272 T HN 0.420 nan 8.240 nan 0.000 0.438 273 A N 0.882 123.718 122.820 0.026 0.000 1.933 273 A HA -0.020 4.295 4.320 -0.008 0.000 0.218 273 A C 2.252 179.800 177.584 -0.061 0.000 1.175 273 A CA 1.481 53.502 52.037 -0.026 0.000 0.628 273 A CB -0.697 18.262 19.000 -0.068 0.000 0.814 273 A HN 0.441 nan 8.150 nan 0.000 0.444 274 L N -1.142 120.035 121.223 -0.076 0.000 2.109 274 L HA -0.125 4.210 4.340 -0.008 0.000 0.207 274 L C 2.288 179.146 176.870 -0.019 0.000 1.086 274 L CA 2.480 57.240 54.840 -0.133 0.000 0.760 274 L CB -0.832 41.148 42.059 -0.131 0.000 0.910 274 L HN 0.586 nan 8.230 nan 0.000 0.437 275 H N 0.329 119.372 119.070 -0.044 0.000 2.387 275 H HA -0.141 4.410 4.556 -0.007 0.000 0.299 275 H C 1.950 177.254 175.328 -0.041 0.000 1.090 275 H CA 1.999 58.014 56.048 -0.054 0.000 1.332 275 H CB 0.349 30.041 29.762 -0.116 0.000 1.386 275 H HN 0.427 nan 8.280 nan 0.000 0.516 276 K N -0.043 120.461 120.400 0.173 0.000 2.098 276 K HA -0.055 4.260 4.320 -0.008 0.000 0.203 276 K C 2.221 178.835 176.600 0.025 0.000 1.051 276 K CA 0.989 57.344 56.287 0.113 0.000 0.957 276 K CB 0.241 32.786 32.500 0.076 0.000 0.738 276 K HN 0.290 nan 8.250 nan 0.000 0.447 277 E N -0.070 120.113 120.200 -0.028 0.000 2.216 277 E HA 0.037 4.382 4.350 -0.008 0.000 0.192 277 E C 0.239 176.785 176.600 -0.089 0.000 0.973 277 E CA 0.453 56.810 56.400 -0.071 0.000 0.851 277 E CB 0.496 30.125 29.700 -0.118 0.000 0.804 277 E HN 0.314 nan 8.360 nan 0.000 0.477 278 G N 0.260 108.993 108.800 -0.111 0.000 2.712 278 G HA2 -0.174 3.781 3.960 -0.008 0.000 0.683 278 G HA3 -0.174 3.781 3.960 -0.008 0.000 0.683 278 G C -2.159 172.602 174.900 -0.232 0.000 1.320 278 G CA -0.433 44.585 45.100 -0.137 0.000 0.847 278 G HN 0.005 nan 8.290 nan 0.000 0.553 279 P HA -0.069 nan 4.420 nan 0.000 0.219 279 P C 2.049 179.333 177.300 -0.027 0.000 1.144 279 P CA 2.569 65.599 63.100 -0.117 0.000 0.806 279 P CB -0.005 31.609 31.700 -0.143 0.000 0.771 280 A N -0.802 121.966 122.820 -0.087 0.000 2.125 280 A HA -0.167 4.149 4.320 -0.008 0.000 0.219 280 A C 2.085 179.592 177.584 -0.130 0.000 1.156 280 A CA 0.854 52.850 52.037 -0.068 0.000 0.671 280 A CB -1.571 17.390 19.000 -0.064 0.000 0.794 280 A HN 0.237 nan 8.150 nan 0.000 0.459 281 I N -1.503 118.909 120.570 -0.265 0.000 2.264 281 I HA -0.264 3.901 4.170 -0.008 0.000 0.248 281 I C 1.992 177.853 176.117 -0.427 0.000 1.111 281 I CA 1.571 62.643 61.300 -0.380 0.000 1.382 281 I CB -0.147 37.538 38.000 -0.526 0.000 1.060 281 I HN 0.343 nan 8.210 nan 0.000 0.418 282 F N 1.214 121.051 119.950 -0.188 0.000 2.126 282 F HA -0.267 4.255 4.527 -0.008 0.000 0.299 282 F C 2.237 177.920 175.800 -0.194 0.000 1.096 282 F CA 2.012 59.877 58.000 -0.225 0.000 1.255 282 F CB -1.010 37.913 39.000 -0.128 0.000 0.997 282 F HN 0.222 nan 8.300 nan 0.000 0.479 283 D N -0.191 120.233 120.400 0.039 0.000 2.144 283 D HA -0.163 4.473 4.640 -0.008 0.000 0.200 283 D C 2.384 178.656 176.300 -0.046 0.000 0.978 283 D CA 1.058 55.064 54.000 0.009 0.000 0.833 283 D CB -0.071 40.736 40.800 0.012 0.000 0.961 283 D HN 0.123 nan 8.370 nan 0.000 0.470 284 R N 0.095 120.539 120.500 -0.094 0.000 2.062 284 R HA -0.065 4.270 4.340 -0.008 0.000 0.231 284 R C 2.519 178.739 176.300 -0.134 0.000 1.136 284 R CA 1.255 57.293 56.100 -0.104 0.000 0.948 284 R CB -0.582 29.646 30.300 -0.119 0.000 0.845 284 R HN 0.305 nan 8.270 nan 0.000 0.430 285 I N 0.678 121.104 120.570 -0.239 0.000 2.286 285 I HA -0.249 3.916 4.170 -0.008 0.000 0.248 285 I C 1.997 177.965 176.117 -0.248 0.000 1.115 285 I CA 1.178 62.293 61.300 -0.308 0.000 1.392 285 I CB 0.031 37.690 38.000 -0.568 0.000 1.065 285 I HN 0.327 nan 8.210 nan 0.000 0.418 286 I N 0.781 121.216 120.570 -0.224 0.000 2.127 286 I HA -0.350 3.815 4.170 -0.008 0.000 0.241 286 I C 2.424 178.590 176.117 0.082 0.000 1.075 286 I CA 1.603 62.930 61.300 0.045 0.000 1.334 286 I CB -0.352 37.712 38.000 0.107 0.000 1.040 286 I HN 0.148 nan 8.210 nan 0.000 0.405 287 K N 0.431 120.845 120.400 0.024 0.000 2.097 287 K HA -0.198 4.118 4.320 -0.008 0.000 0.206 287 K C 1.994 178.606 176.600 0.021 0.000 1.049 287 K CA 1.385 57.688 56.287 0.027 0.000 0.933 287 K CB -0.121 32.381 32.500 0.004 0.000 0.717 287 K HN 0.362 nan 8.250 nan 0.000 0.442 288 E N 0.612 120.813 120.200 0.001 0.000 2.077 288 E HA -0.202 4.143 4.350 -0.008 0.000 0.193 288 E C 1.955 178.574 176.600 0.032 0.000 0.989 288 E CA 0.871 57.270 56.400 -0.001 0.000 0.800 288 E CB -0.043 29.644 29.700 -0.021 0.000 0.746 288 E HN 0.100 nan 8.360 nan 0.000 0.452 289 L N 1.665 122.952 121.223 0.106 0.000 2.056 289 L HA -0.167 4.168 4.340 -0.008 0.000 0.207 289 L C 1.837 178.785 176.870 0.130 0.000 1.078 289 L CA 1.808 56.755 54.840 0.178 0.000 0.749 289 L CB -0.246 42.032 42.059 0.365 0.000 0.901 289 L HN 0.037 nan 8.230 nan 0.000 0.433 290 E N -0.755 119.523 120.200 0.130 0.000 2.110 290 E HA -0.282 4.063 4.350 -0.008 0.000 0.193 290 E C 1.966 178.591 176.600 0.041 0.000 0.988 290 E CA 1.176 57.639 56.400 0.105 0.000 0.804 290 E CB -0.052 29.709 29.700 0.101 0.000 0.745 290 E HN 0.525 nan 8.360 nan 0.000 0.458 291 E N 1.391 121.595 120.200 0.008 0.000 2.072 291 E HA -0.142 4.203 4.350 -0.008 0.000 0.191 291 E C 1.843 178.391 176.600 -0.088 0.000 0.985 291 E CA 0.943 57.323 56.400 -0.034 0.000 0.801 291 E CB -0.212 29.466 29.700 -0.037 0.000 0.750 291 E HN 0.240 nan 8.360 nan 0.000 0.452 292 I N 0.015 120.512 120.570 -0.122 0.000 2.179 292 I HA -0.306 3.860 4.170 -0.008 0.000 0.242 292 I C 2.529 178.475 176.117 -0.286 0.000 1.088 292 I CA 1.400 62.541 61.300 -0.264 0.000 1.357 292 I CB -0.275 37.496 38.000 -0.381 0.000 1.051 292 I HN 0.224 nan 8.210 nan 0.000 0.409 293 M N 0.067 119.585 119.600 -0.138 0.000 2.117 293 M HA -0.206 4.270 4.480 -0.008 0.000 0.262 293 M C 2.015 178.270 176.300 -0.074 0.000 1.065 293 M CA 1.642 56.925 55.300 -0.028 0.000 1.114 293 M CB -0.543 32.169 32.600 0.187 0.000 1.361 293 M HN 0.257 nan 8.290 nan 0.000 0.408 294 N N 0.029 118.699 118.700 -0.050 0.000 2.120 294 N HA -0.152 4.584 4.740 -0.008 0.000 0.188 294 N C 1.721 177.164 175.510 -0.111 0.000 1.024 294 N CA 1.152 54.172 53.050 -0.050 0.000 0.852 294 N CB -0.355 38.116 38.487 -0.026 0.000 1.003 294 N HN 0.396 nan 8.380 nan 0.000 0.424 295 Q N 0.857 120.565 119.800 -0.154 0.000 2.170 295 Q HA -0.020 4.315 4.340 -0.008 0.000 0.203 295 Q C 1.353 177.209 176.000 -0.239 0.000 0.976 295 Q CA 1.058 56.757 55.803 -0.173 0.000 0.858 295 Q CB -0.098 28.533 28.738 -0.179 0.000 0.907 295 Q HN 0.430 nan 8.270 nan 0.000 0.433 296 K N -0.855 119.318 120.400 -0.378 0.000 2.426 296 K HA 0.121 4.437 4.320 -0.008 0.000 0.193 296 K C 0.719 176.969 176.600 -0.583 0.000 1.028 296 K CA 0.474 56.404 56.287 -0.597 0.000 1.047 296 K CB 0.455 32.320 32.500 -1.058 0.000 0.821 296 K HN 0.308 nan 8.250 nan 0.000 0.513 297 G N 1.288 109.902 108.800 -0.309 0.000 2.160 297 G HA2 -0.249 3.707 3.960 -0.008 0.000 0.244 297 G HA3 -0.249 3.707 3.960 -0.008 0.000 0.244 297 G C -0.589 174.347 174.900 0.059 0.000 1.022 297 G CA -0.134 44.899 45.100 -0.112 0.000 0.741 297 G HN 0.145 nan 8.290 nan 0.000 0.508 298 Y N -0.211 120.128 120.300 0.066 0.000 2.323 298 Y HA 0.547 5.092 4.550 -0.008 0.000 0.331 298 Y C 1.400 177.379 175.900 0.132 0.000 1.092 298 Y CA -1.125 57.056 58.100 0.135 0.000 1.150 298 Y CB 1.369 39.958 38.460 0.215 0.000 1.200 298 Y HN 0.240 nan 8.280 nan 0.000 0.472 299 Q N 1.123 121.102 119.800 0.297 0.000 2.280 299 Q HA 0.183 4.518 4.340 -0.008 0.000 0.228 299 Q C -0.350 175.757 176.000 0.179 0.000 0.857 299 Q CA 0.157 56.077 55.803 0.195 0.000 0.939 299 Q CB 0.798 29.617 28.738 0.136 0.000 1.114 299 Q HN 0.687 nan 8.270 nan 0.000 0.514 300 S N -1.649 114.169 115.700 0.196 0.000 2.541 300 S HA 0.388 4.854 4.470 -0.008 0.000 0.271 300 S C 0.459 175.124 174.600 0.109 0.000 1.133 300 S CA -0.728 57.549 58.200 0.128 0.000 0.876 300 S CB 0.729 63.964 63.200 0.057 0.000 1.105 300 S HN 0.144 nan 8.310 nan 0.000 0.470 301 I N 1.419 121.995 120.570 0.010 0.000 2.423 301 I HA -0.188 3.978 4.170 -0.008 0.000 0.254 301 I C 2.737 178.528 176.117 -0.544 0.000 1.151 301 I CA 1.573 62.680 61.300 -0.320 0.000 1.421 301 I CB -0.590 37.252 38.000 -0.264 0.000 1.079 301 I HN 0.896 nan 8.210 nan 0.000 0.431 302 A N 0.316 122.985 122.820 -0.252 0.000 2.070 302 A HA -0.218 4.097 4.320 -0.008 0.000 0.220 302 A C 1.810 179.284 177.584 -0.184 0.000 1.159 302 A CA 1.696 53.615 52.037 -0.197 0.000 0.656 302 A CB -0.464 18.474 19.000 -0.104 0.000 0.800 302 A HN 0.356 nan 8.150 nan 0.000 0.453 303 D N -0.950 119.347 120.400 -0.171 0.000 2.310 303 D HA -0.081 4.554 4.640 -0.008 0.000 0.212 303 D C 1.029 177.165 176.300 -0.273 0.000 0.965 303 D CA 1.563 55.447 54.000 -0.193 0.000 0.879 303 D CB -0.133 40.531 40.800 -0.228 0.000 0.921 303 D HN 0.769 nan 8.370 nan 0.000 0.510 304 F N -2.392 117.328 119.950 -0.383 0.000 2.975 304 F HA 0.208 4.730 4.527 -0.008 0.000 0.366 304 F C 0.426 176.094 175.800 -0.219 0.000 1.071 304 F CA -0.784 57.021 58.000 -0.325 0.000 1.102 304 F CB -0.774 38.003 39.000 -0.372 0.000 1.176 304 F HN -0.180 nan 8.300 nan 0.000 0.545 305 H N 2.563 121.187 119.070 -0.744 0.000 3.157 305 H HA 0.262 4.814 4.556 -0.008 0.000 0.299 305 H C 1.429 176.566 175.328 -0.319 0.000 0.961 305 H CA 1.680 57.387 56.048 -0.569 0.000 1.428 305 H CB 0.607 30.084 29.762 -0.475 0.000 1.459 305 H HN 0.751 nan 8.280 nan 0.000 0.566 306 G N 4.963 113.223 108.800 -0.899 0.000 2.175 306 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.265 306 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.265 306 G C 0.877 175.635 174.900 -0.237 0.000 0.979 306 G CA 0.640 45.308 45.100 -0.721 0.000 0.663 306 G HN 0.679 nan 8.290 nan 0.000 0.533 307 K N -0.302 119.996 120.400 -0.170 0.000 2.627 307 K HA 0.324 4.640 4.320 -0.008 0.000 0.212 307 K C 0.858 177.438 176.600 -0.034 0.000 1.041 307 K CA -0.561 55.697 56.287 -0.049 0.000 1.205 307 K CB 0.253 32.750 32.500 -0.005 0.000 0.936 307 K HN 0.364 nan 8.250 nan 0.000 0.489 308 L N 2.133 123.310 121.223 -0.077 0.000 2.559 308 L HA -0.045 4.290 4.340 -0.008 0.000 0.274 308 L C -0.426 176.437 176.870 -0.011 0.000 1.205 308 L CA 0.686 55.495 54.840 -0.052 0.000 0.907 308 L CB 0.126 42.135 42.059 -0.083 0.000 1.153 308 L HN 0.017 nan 8.230 nan 0.000 0.490 309 K N 3.910 124.316 120.400 0.009 0.000 2.172 309 K HA 0.410 4.726 4.320 -0.008 0.000 0.276 309 K C -0.025 176.582 176.600 0.012 0.000 1.013 309 K CA -0.520 55.778 56.287 0.018 0.000 0.913 309 K CB 1.010 33.529 32.500 0.032 0.000 1.055 309 K HN 0.675 nan 8.250 nan 0.000 0.461 310 S N 1.977 117.683 115.700 0.010 0.000 2.672 310 S HA 0.383 4.849 4.470 -0.008 0.000 0.276 310 S C 0.338 174.945 174.600 0.011 0.000 1.207 310 S CA -0.829 57.375 58.200 0.007 0.000 1.002 310 S CB 0.677 63.879 63.200 0.004 0.000 0.998 310 S HN 0.346 nan 8.310 nan 0.000 0.542 311 L N 0.000 121.229 121.223 0.010 0.000 2.949 311 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 311 L CA 0.000 54.847 54.840 0.012 0.000 0.813 311 L CB 0.000 42.066 42.059 0.011 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502